Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8948. 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 21-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_ pm6.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; ------------------- ex2 exo product pm6 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.62741 -0.86928 0. C -4.1123 -0.86928 0. C -4.05619 0.79066 -0.47383 C -4.11003 1.34633 1.16066 C -5.62516 1.34699 1.16017 C -6.17796 -0.06363 1.15888 H -2.94474 0.85715 -0.6027 H -3.73975 -1.41492 0.90656 H -6.00301 -1.9235 0.0635 H -3.7375 0.91149 2.12527 H -5.99701 1.89359 0.25385 H -5.91196 -0.56935 2.12419 C -7.15677 0.48926 0.10633 H -7.77398 -0.30491 -0.25871 H -7.77177 1.24281 0.55224 C -5.93743 1.10665 -1.07476 H -6.61751 1.49057 -1.80619 H -5.3204 1.90098 -0.70976 O -6.10395 2.0479 2.31099 O -4.22608 2.88468 1.33779 C -5.98665 3.45661 2.09497 H -6.84687 3.95162 2.49484 H -5.10675 3.82027 2.58327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,9) 1.1209 estimate D2E/DX2 ! ! R4 R(2,3) 1.7272 estimate D2E/DX2 ! ! R5 R(2,8) 1.1218 estimate D2E/DX2 ! ! R6 R(3,4) 1.7272 estimate D2E/DX2 ! ! R7 R(3,7) 1.1209 estimate D2E/DX2 ! ! R8 R(3,16) 2.0 estimate D2E/DX2 ! ! R9 R(4,5) 1.5151 estimate D2E/DX2 ! ! R10 R(4,10) 1.1218 estimate D2E/DX2 ! ! R11 R(4,20) 1.5529 estimate D2E/DX2 ! ! R12 R(5,6) 1.5151 estimate D2E/DX2 ! ! R13 R(5,11) 1.1218 estimate D2E/DX2 ! ! R14 R(5,19) 1.43 estimate D2E/DX2 ! ! R15 R(6,12) 1.1218 estimate D2E/DX2 ! ! R16 R(6,13) 1.54 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) 1.8064 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) 1.43 estimate D2E/DX2 ! ! R23 R(20,21) 2.0 estimate D2E/DX2 ! ! R24 R(21,22) 1.07 estimate D2E/DX2 ! ! R25 R(21,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.5772 estimate D2E/DX2 ! ! A3 A(6,1,9) 109.5749 estimate D2E/DX2 ! ! A4 A(1,2,3) 91.8617 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.3968 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.7185 estimate D2E/DX2 ! ! A7 A(2,3,4) 92.7838 estimate D2E/DX2 ! ! A8 A(2,3,7) 96.9364 estimate D2E/DX2 ! ! A9 A(2,3,16) 101.7542 estimate D2E/DX2 ! ! A10 A(4,3,7) 96.9283 estimate D2E/DX2 ! ! A11 A(4,3,16) 101.7817 estimate D2E/DX2 ! ! A12 A(7,3,16) 152.7223 estimate D2E/DX2 ! ! A13 A(3,4,5) 91.777 estimate D2E/DX2 ! ! A14 A(3,4,10) 132.7411 estimate D2E/DX2 ! ! A15 A(3,4,20) 115.4033 estimate D2E/DX2 ! ! A16 A(5,4,10) 109.4233 estimate D2E/DX2 ! ! A17 A(5,4,20) 85.6914 estimate D2E/DX2 ! ! A18 A(10,4,20) 108.1046 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A20 A(4,5,11) 109.3871 estimate D2E/DX2 ! ! A21 A(4,5,19) 109.5589 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.3914 estimate D2E/DX2 ! ! A23 A(6,5,19) 109.5649 estimate D2E/DX2 ! ! A24 A(11,5,19) 107.4801 estimate D2E/DX2 ! ! A25 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A26 A(1,6,12) 109.4108 estimate D2E/DX2 ! ! A27 A(1,6,13) 84.208 estimate D2E/DX2 ! ! A28 A(5,6,12) 109.42 estimate D2E/DX2 ! ! A29 A(5,6,13) 84.1586 estimate D2E/DX2 ! ! A30 A(12,6,13) 154.2534 estimate D2E/DX2 ! ! A31 A(6,13,14) 109.4712 estimate D2E/DX2 ! ! A32 A(6,13,15) 109.4712 estimate D2E/DX2 ! ! A33 A(6,13,16) 98.0797 estimate D2E/DX2 ! ! A34 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A35 A(14,13,16) 114.8338 estimate D2E/DX2 ! ! A36 A(15,13,16) 114.8195 estimate D2E/DX2 ! ! A37 A(3,16,13) 112.6119 estimate D2E/DX2 ! ! A38 A(3,16,17) 149.3084 estimate D2E/DX2 ! ! A39 A(3,16,18) 58.1553 estimate D2E/DX2 ! ! A40 A(13,16,17) 98.0797 estimate D2E/DX2 ! ! A41 A(13,16,18) 114.8313 estimate D2E/DX2 ! ! A42 A(17,16,18) 109.4713 estimate D2E/DX2 ! ! A43 A(5,19,21) 109.5 estimate D2E/DX2 ! ! A44 A(4,20,21) 113.0954 estimate D2E/DX2 ! ! A45 A(19,21,20) 81.2395 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.4712 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.4712 estimate D2E/DX2 ! ! A48 A(20,21,23) 63.0044 estimate D2E/DX2 ! ! A49 A(22,21,23) 109.4713 estimate D2E/DX2 ! ! A50 L(20,21,22,19,-1) 190.7107 estimate D2E/DX2 ! ! A51 L(20,21,22,19,-2) 177.2058 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -71.1242 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 65.8497 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 167.5157 estimate D2E/DX2 ! ! D4 D(9,1,2,8) -55.5104 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -65.9633 estimate D2E/DX2 ! ! D7 D(2,1,6,13) 136.494 estimate D2E/DX2 ! ! D8 D(9,1,6,5) 176.4437 estimate D2E/DX2 ! ! D9 D(9,1,6,12) 55.3981 estimate D2E/DX2 ! ! D10 D(9,1,6,13) -102.1447 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 88.1199 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -174.5505 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -14.5257 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -30.7151 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 66.6145 estimate D2E/DX2 ! ! D16 D(8,2,3,16) -133.3607 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -88.0778 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 30.7174 estimate D2E/DX2 ! ! D19 D(2,3,4,20) -174.1513 estimate D2E/DX2 ! ! D20 D(7,3,4,5) 174.5849 estimate D2E/DX2 ! ! D21 D(7,3,4,10) -66.6198 estimate D2E/DX2 ! ! D22 D(7,3,4,20) 88.5114 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 14.5422 estimate D2E/DX2 ! ! D24 D(16,3,4,10) 133.3375 estimate D2E/DX2 ! ! D25 D(16,3,4,20) -71.5313 estimate D2E/DX2 ! ! D26 D(2,3,16,13) 47.7114 estimate D2E/DX2 ! ! D27 D(2,3,16,17) -132.3366 estimate D2E/DX2 ! ! D28 D(2,3,16,18) 153.7825 estimate D2E/DX2 ! ! D29 D(4,3,16,13) -47.6868 estimate D2E/DX2 ! ! D30 D(4,3,16,17) 132.2653 estimate D2E/DX2 ! ! D31 D(4,3,16,18) 58.3843 estimate D2E/DX2 ! ! D32 D(7,3,16,13) 179.9858 estimate D2E/DX2 ! ! D33 D(7,3,16,17) -0.0622 estimate D2E/DX2 ! ! D34 D(7,3,16,18) -73.9431 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 71.1793 estimate D2E/DX2 ! ! D36 D(3,4,5,11) -49.8652 estimate D2E/DX2 ! ! D37 D(3,4,5,19) -167.443 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -65.785 estimate D2E/DX2 ! ! D39 D(10,4,5,11) 173.1705 estimate D2E/DX2 ! ! D40 D(10,4,5,19) 55.5927 estimate D2E/DX2 ! ! D41 D(20,4,5,6) -173.4754 estimate D2E/DX2 ! ! D42 D(20,4,5,11) 65.4801 estimate D2E/DX2 ! ! D43 D(20,4,5,19) -52.0977 estimate D2E/DX2 ! ! D44 D(3,4,20,21) 111.8638 estimate D2E/DX2 ! ! D45 D(5,4,20,21) 21.9414 estimate D2E/DX2 ! ! D46 D(10,4,20,21) -87.0985 estimate D2E/DX2 ! ! D47 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D48 D(4,5,6,12) 65.8876 estimate D2E/DX2 ! ! D49 D(4,5,6,13) -136.5977 estimate D2E/DX2 ! ! D50 D(11,5,6,1) 65.8893 estimate D2E/DX2 ! ! D51 D(11,5,6,12) -173.0704 estimate D2E/DX2 ! ! D52 D(11,5,6,13) -15.5557 estimate D2E/DX2 ! ! D53 D(19,5,6,1) -176.5268 estimate D2E/DX2 ! ! D54 D(19,5,6,12) -55.4866 estimate D2E/DX2 ! ! D55 D(19,5,6,13) 102.0281 estimate D2E/DX2 ! ! D56 D(4,5,19,21) 77.4305 estimate D2E/DX2 ! ! D57 D(6,5,19,21) -160.1074 estimate D2E/DX2 ! ! D58 D(11,5,19,21) -41.3343 estimate D2E/DX2 ! ! D59 D(1,6,13,14) 63.9174 estimate D2E/DX2 ! ! D60 D(1,6,13,15) -176.0826 estimate D2E/DX2 ! ! D61 D(1,6,13,16) -56.0907 estimate D2E/DX2 ! ! D62 D(5,6,13,14) 176.0861 estimate D2E/DX2 ! ! D63 D(5,6,13,15) -63.9139 estimate D2E/DX2 ! ! D64 D(5,6,13,16) 56.078 estimate D2E/DX2 ! ! D65 D(12,6,13,14) -60.0462 estimate D2E/DX2 ! ! D66 D(12,6,13,15) 59.9538 estimate D2E/DX2 ! ! D67 D(12,6,13,16) 179.9458 estimate D2E/DX2 ! ! D68 D(6,13,16,3) -0.0384 estimate D2E/DX2 ! ! D69 D(6,13,16,17) 179.9863 estimate D2E/DX2 ! ! D70 D(6,13,16,18) -64.1226 estimate D2E/DX2 ! ! D71 D(14,13,16,3) -115.9304 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 64.0943 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 179.9854 estimate D2E/DX2 ! ! D74 D(15,13,16,3) 115.8481 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -64.1272 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 51.7639 estimate D2E/DX2 ! ! D77 D(5,19,21,20) -42.3307 estimate D2E/DX2 ! ! D78 D(5,19,21,22) 140.4634 estimate D2E/DX2 ! ! D79 D(5,19,21,23) -99.5365 estimate D2E/DX2 ! ! D80 D(4,20,21,19) 10.8713 estimate D2E/DX2 ! ! D81 D(4,20,21,23) 128.0659 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 -5.627408 -0.869282 0.000000 2 6 0 -4.112302 -0.869282 0.000000 3 6 0 -4.056191 0.790664 -0.473831 4 6 0 -4.110034 1.346333 1.160661 5 6 0 -5.625159 1.346994 1.160172 6 6 0 -6.177959 -0.063627 1.158876 7 1 0 -2.944739 0.857155 -0.602699 8 1 0 -3.739753 -1.414916 0.906562 9 1 0 -6.003005 -1.923502 0.063502 10 1 0 -3.737499 0.911488 2.125272 11 1 0 -5.997014 1.893595 0.253849 12 1 0 -5.911955 -0.569349 2.124191 13 6 0 -7.156770 0.489258 0.106333 14 1 0 -7.773978 -0.304908 -0.258706 15 1 0 -7.771772 1.242811 0.552236 16 6 0 -5.937426 1.106647 -1.074755 17 1 0 -6.617509 1.490570 -1.806185 18 1 0 -5.320405 1.900977 -0.709758 19 8 0 -6.103953 2.047896 2.310994 20 8 0 -4.226084 2.884682 1.337794 21 6 0 -5.986646 3.456610 2.094972 22 1 0 -6.846865 3.951616 2.494837 23 1 0 -5.106751 3.820273 2.583269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.334237 1.727161 0.000000 4 C 2.925493 2.501217 1.727203 0.000000 5 C 2.501576 2.923459 2.332623 1.515125 0.000000 6 C 1.514985 2.501802 2.810240 2.502859 1.515071 7 H 3.246621 2.169570 1.120871 2.169481 3.245352 8 H 2.163981 1.121768 2.621107 2.797529 3.353688 9 H 1.120931 2.165680 3.383122 3.934326 3.470100 10 H 3.355545 2.797928 2.621354 1.121761 2.164334 11 H 2.799024 3.354112 2.347929 2.163908 1.121816 12 H 2.164050 2.800160 3.470334 2.800919 2.164245 13 C 2.048386 3.335524 3.168758 3.335983 2.047466 14 H 2.234549 3.713936 3.881817 4.262122 3.059317 15 H 3.060098 4.261176 3.881082 3.713384 2.233470 16 C 2.270574 2.896631 2.000000 2.897222 2.269400 17 H 3.132332 3.886807 2.970755 3.887211 3.131237 18 H 2.876169 3.104449 1.699027 2.295886 1.973933 19 O 3.752029 4.221054 3.678208 2.406485 1.430000 20 O 4.224411 3.986839 2.774123 1.552856 2.086491 21 C 4.819886 5.159013 4.175245 2.974538 2.335595 22 H 5.563483 6.078084 5.156789 4.007215 3.171428 23 H 5.379247 5.445561 4.430358 3.022853 2.900183 6 7 8 9 10 6 C 0.000000 7 H 3.795352 0.000000 8 H 2.799016 2.841166 0.000000 9 H 2.165546 4.186749 2.468141 0.000000 10 H 2.800110 2.841346 2.626293 4.173797 0.000000 11 H 2.163916 3.335306 4.058018 3.821845 3.093892 12 H 1.121760 4.274952 2.629841 2.467480 2.630806 13 C 1.540000 4.287106 3.992775 2.674775 3.993220 14 H 2.148263 4.978983 4.343379 2.420746 4.843153 15 H 2.148263 4.978238 4.842132 3.659636 4.342761 16 C 2.533082 3.039943 3.887629 3.237550 3.888179 17 H 3.376436 3.916482 4.907374 3.940715 4.907764 18 H 2.843741 2.597078 4.013240 3.961126 3.394418 19 O 2.406530 4.459608 4.421871 4.564364 2.631733 20 O 3.540389 3.085162 4.348450 5.282036 2.179984 21 C 3.647594 4.825743 5.494780 5.750891 3.396649 22 H 4.284204 5.864896 6.401284 6.414086 4.364300 23 H 4.273297 4.858473 5.664560 6.335886 3.247406 11 12 13 14 15 11 H 0.000000 12 H 3.093785 0.000000 13 C 1.827281 2.596530 0.000000 14 H 2.872930 3.035664 1.070000 0.000000 15 H 1.913719 3.035438 1.070000 1.747303 0.000000 16 C 1.545325 3.611491 1.806360 2.455880 2.455702 17 H 2.188877 4.493209 2.225118 2.637395 2.637397 18 H 1.177452 3.805747 2.455848 3.330075 2.834610 19 O 2.065694 2.630919 2.897983 3.863681 2.554019 20 O 2.300736 3.923125 3.980386 5.030890 3.985567 21 C 2.415131 4.026758 3.758863 4.783657 3.235369 22 H 3.159070 4.631475 4.217691 5.153594 3.459302 23 H 3.151326 4.486412 4.629627 5.675213 4.227380 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 3.518094 4.186349 3.124176 0.000000 20 O 3.451158 4.188922 2.521444 2.274582 0.000000 21 C 3.946127 4.413879 3.275726 1.430000 2.000000 22 H 4.654344 4.960659 4.099344 2.051796 3.057056 23 H 4.629787 5.193959 3.817508 2.051796 1.789445 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 -2.068607 -0.359648 -0.399014 2 6 0 -2.141564 1.147821 -0.532278 3 6 0 -0.997587 1.372240 0.742100 4 6 0 0.348112 1.287827 -0.337344 5 6 0 0.421366 -0.219579 -0.203316 6 6 0 -0.742565 -0.893199 -0.901127 7 1 0 -1.063963 2.490191 0.788272 8 1 0 -2.134765 1.426531 -1.618850 9 1 0 -2.905783 -0.828866 -0.978200 10 1 0 0.479417 1.573411 -1.414167 11 1 0 0.415477 -0.497526 0.883506 12 1 0 -0.665538 -0.719857 -2.006734 13 6 0 -0.792150 -1.767374 0.365743 14 1 0 -1.627592 -2.433328 0.307079 15 1 0 0.111630 -2.334916 0.443058 16 6 0 -0.961943 -0.442561 1.581876 17 1 0 -0.996647 -1.049957 2.462084 18 1 0 -0.126376 0.223223 1.640678 19 8 0 1.651285 -0.690526 -0.760459 20 8 0 1.746056 1.298608 0.338671 21 6 0 2.718320 -0.439794 0.157947 22 1 0 3.391195 -1.271743 0.158653 23 1 0 3.243923 0.443781 -0.138593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9424792 1.1090490 0.9308367 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 383.2878941080 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) = 0.703120987452 A.U. after 23 cycles NFock= 22 Conv=0.95D-08 -V/T= 1.0192 ********************************************************************** 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 -- -1.19543 -1.10145 -0.98212 -0.94158 -0.92935 Alpha occ. eigenvalues -- -0.90091 -0.83643 -0.78503 -0.73350 -0.72528 Alpha occ. eigenvalues -- -0.67584 -0.64296 -0.61606 -0.60015 -0.56220 Alpha occ. eigenvalues -- -0.54971 -0.53780 -0.51940 -0.49512 -0.47469 Alpha occ. eigenvalues -- -0.45801 -0.44272 -0.42672 -0.41936 -0.39901 Alpha occ. eigenvalues -- -0.38877 -0.35474 -0.34507 -0.32642 -0.29369 Alpha virt. eigenvalues -- -0.06825 -0.02894 -0.00006 0.05844 0.06797 Alpha virt. eigenvalues -- 0.08221 0.09038 0.09778 0.11516 0.12707 Alpha virt. eigenvalues -- 0.14900 0.15283 0.16581 0.16955 0.17425 Alpha virt. eigenvalues -- 0.18141 0.19627 0.19750 0.20184 0.20290 Alpha virt. eigenvalues -- 0.20536 0.20776 0.21366 0.21441 0.22239 Alpha virt. eigenvalues -- 0.22588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.038924 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.319010 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.015770 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.011172 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.957096 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.278834 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.813469 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.817105 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877469 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.832024 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.781214 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.797923 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 4.172479 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.864890 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866175 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.383999 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.819573 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.798001 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 6.468573 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.640366 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.741888 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858494 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.845554 Mulliken charges: 1 1 C -0.038924 2 C -0.319010 3 C -0.015770 4 C -0.011172 5 C 0.042904 6 C -0.278834 7 H 0.186531 8 H 0.182895 9 H 0.122531 10 H 0.167976 11 H 0.218786 12 H 0.202077 13 C -0.172479 14 H 0.135110 15 H 0.133825 16 C -0.383999 17 H 0.180427 18 H 0.201999 19 O -0.468573 20 O -0.640366 21 C 0.258112 22 H 0.141506 23 H 0.154446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083608 2 C -0.136116 3 C 0.170761 4 C 0.156804 5 C 0.261690 6 C -0.076757 13 C 0.096456 16 C -0.001573 19 O -0.468573 20 O -0.640366 21 C 0.554065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8200 Y= -2.9082 Z= -0.1802 Tot= 3.0270 N-N= 3.832878941080D+02 E-N=-6.912857206564D+02 KE=-3.656477947410D+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 0.143171044 -0.094226352 0.061094013 2 6 -0.125890622 0.091350270 -0.007841392 3 6 0.034370177 -0.108045477 0.112651268 4 6 -0.049846849 0.084476072 -0.024111846 5 6 0.030653604 -0.021541057 0.095114899 6 6 0.007662854 0.019571921 -0.044161857 7 1 -0.027310881 0.019889450 -0.039196837 8 1 0.013997711 0.007280751 -0.042931569 9 1 -0.007552846 0.014436428 -0.018557713 10 1 0.014936422 0.005468987 -0.028681254 11 1 -0.009675298 0.060803942 0.047962100 12 1 -0.034530099 0.002329333 -0.009285153 13 6 -0.014108843 -0.024282974 -0.025199947 14 1 -0.011763629 -0.002033857 -0.018842208 15 1 -0.014276942 0.016004285 -0.009236492 16 6 -0.021201931 -0.043929916 0.002414921 17 1 0.021475388 -0.024023094 -0.025578539 18 1 0.002991457 0.051081830 -0.033472513 19 8 -0.028729757 0.036649512 0.013481936 20 8 0.019928558 -0.036378724 -0.030709071 21 6 0.060954396 -0.078506428 0.052173142 22 1 -0.017619668 0.008597339 -0.040835687 23 1 0.012365753 0.015027758 0.013749798 ------------------------------------------------------------------- Cartesian Forces: Max 0.143171044 RMS 0.046672162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095171638 RMS 0.023396315 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 --- 0.00416 0.00668 0.00823 0.01073 0.01214 Eigenvalues --- 0.01242 0.01471 0.01784 0.02019 0.02649 Eigenvalues --- 0.02710 0.03115 0.04086 0.04674 0.04728 Eigenvalues --- 0.05101 0.05173 0.05278 0.05646 0.05783 Eigenvalues --- 0.06104 0.06383 0.06557 0.07366 0.07401 Eigenvalues --- 0.07920 0.08176 0.08373 0.08901 0.09501 Eigenvalues --- 0.09959 0.10595 0.11377 0.11911 0.12659 Eigenvalues --- 0.13418 0.14180 0.14930 0.16000 0.16296 Eigenvalues --- 0.16490 0.17323 0.18302 0.24006 0.26756 Eigenvalues --- 0.27207 0.27446 0.27944 0.29819 0.31380 Eigenvalues --- 0.31385 0.31386 0.31386 0.31470 0.31476 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38302 0.39076 RFO step: Lambda=-2.42571660D-01 EMin= 4.16288162D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.07285029 RMS(Int)= 0.00232555 Iteration 2 RMS(Cart)= 0.00241101 RMS(Int)= 0.00068563 Iteration 3 RMS(Cart)= 0.00000564 RMS(Int)= 0.00068561 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 -0.09517 0.00000 -0.09567 -0.09558 2.76756 R2 2.86291 0.01438 0.00000 0.01676 0.01636 2.87927 R3 2.11825 -0.01210 0.00000 -0.01166 -0.01166 2.10659 R4 3.26386 -0.06738 0.00000 -0.09219 -0.09170 3.17216 R5 2.11983 -0.03359 0.00000 -0.03242 -0.03242 2.08742 R6 3.26394 0.01234 0.00000 0.01291 0.01326 3.27720 R7 2.11814 -0.02139 0.00000 -0.02061 -0.02061 2.09753 R8 3.77945 0.00722 0.00000 0.00668 0.00580 3.78525 R9 2.86317 -0.00413 0.00000 0.00366 0.00441 2.86758 R10 2.11982 -0.02182 0.00000 -0.02106 -0.02106 2.09876 R11 2.93447 -0.05629 0.00000 -0.06189 -0.06205 2.87242 R12 2.86307 0.04936 0.00000 0.05619 0.05668 2.91975 R13 2.11992 -0.00592 0.00000 -0.00571 -0.00571 2.11421 R14 2.70231 0.01547 0.00000 0.01255 0.01223 2.71454 R15 2.11982 -0.01723 0.00000 -0.01663 -0.01663 2.10319 R16 2.91018 0.06654 0.00000 0.06841 0.06873 2.97891 R17 2.02201 0.01472 0.00000 0.01286 0.01286 2.03487 R18 2.02201 0.01563 0.00000 0.01365 0.01365 2.03566 R19 3.41353 0.00717 0.00000 0.00341 0.00227 3.41579 R20 2.02201 -0.00478 0.00000 -0.00418 -0.00418 2.01783 R21 2.02201 0.02823 0.00000 0.02465 0.02465 2.04666 R22 2.70231 -0.03714 0.00000 -0.02739 -0.02707 2.67524 R23 3.77945 -0.01404 0.00000 -0.02369 -0.02332 3.75613 R24 2.02201 0.00288 0.00000 0.00252 0.00252 2.02452 R25 2.02201 0.02155 0.00000 0.01882 0.01882 2.04083 A1 1.94271 0.00194 0.00000 0.01125 0.01040 1.95311 A2 1.91248 0.01526 0.00000 0.02642 0.02613 1.93861 A3 1.91244 0.00830 0.00000 0.01626 0.01595 1.92839 A4 1.60329 0.02537 0.00000 0.02696 0.02687 1.63016 A5 1.90933 -0.00234 0.00000 0.00631 0.00625 1.91558 A6 2.31637 -0.00274 0.00000 0.00070 0.00014 2.31651 A7 1.61938 0.00118 0.00000 -0.00091 -0.00096 1.61842 A8 1.69186 0.02103 0.00000 0.02785 0.02630 1.71816 A9 1.77595 -0.01017 0.00000 -0.01064 -0.01146 1.76449 A10 1.69172 -0.01118 0.00000 -0.00649 -0.00488 1.68684 A11 1.77643 0.04581 0.00000 0.06856 0.06951 1.84594 A12 2.66551 -0.03398 0.00000 -0.05842 -0.05955 2.60595 A13 1.60181 0.00235 0.00000 0.01148 0.01211 1.61392 A14 2.31677 -0.03201 0.00000 -0.05208 -0.05254 2.26423 A15 2.01417 0.01983 0.00000 0.03312 0.03342 2.04759 A16 1.90980 0.01735 0.00000 0.02486 0.02453 1.93432 A17 1.49560 0.00867 0.00000 0.01749 0.01717 1.51276 A18 1.88678 0.00435 0.00000 0.00315 0.00242 1.88920 A19 1.94385 -0.00898 0.00000 -0.00562 -0.00786 1.93599 A20 1.90917 -0.02816 0.00000 -0.04648 -0.04543 1.86373 A21 1.91216 0.01490 0.00000 0.02134 0.02156 1.93372 A22 1.90924 0.02278 0.00000 0.03573 0.03610 1.94534 A23 1.91227 0.01416 0.00000 0.02302 0.02376 1.93603 A24 1.87588 -0.01497 0.00000 -0.02891 -0.02994 1.84594 A25 1.94248 0.01497 0.00000 0.02757 0.02616 1.96864 A26 1.90958 0.00560 0.00000 0.00433 0.00516 1.91474 A27 1.46971 -0.00856 0.00000 -0.00998 -0.01109 1.45861 A28 1.90974 -0.03862 0.00000 -0.06090 -0.06113 1.84861 A29 1.46885 0.04608 0.00000 0.07618 0.07738 1.54622 A30 2.69223 -0.00546 0.00000 -0.01183 -0.01231 2.67992 A31 1.91063 0.00752 0.00000 0.00707 0.00664 1.91728 A32 1.91063 0.01438 0.00000 0.02599 0.02583 1.93646 A33 1.71181 -0.00872 0.00000 -0.00658 -0.00629 1.70552 A34 1.91063 -0.00299 0.00000 -0.00358 -0.00374 1.90689 A35 2.00423 -0.01517 0.00000 -0.02801 -0.02768 1.97655 A36 2.00398 0.00694 0.00000 0.00879 0.00819 2.01217 A37 1.96545 -0.00900 0.00000 -0.01164 -0.01221 1.95324 A38 2.60592 -0.01406 0.00000 -0.01810 -0.01787 2.58805 A39 1.01500 0.01678 0.00000 0.02659 0.02680 1.04180 A40 1.71181 0.02307 0.00000 0.02975 0.02995 1.74176 A41 2.00418 0.00599 0.00000 0.01261 0.01204 2.01622 A42 1.91063 -0.02233 0.00000 -0.03317 -0.03321 1.87742 A43 1.91114 -0.02284 0.00000 -0.02847 -0.02925 1.88188 A44 1.97389 -0.00454 0.00000 -0.00935 -0.00965 1.96424 A45 1.41790 0.02893 0.00000 0.04522 0.04570 1.46360 A46 1.91063 0.00081 0.00000 0.01063 0.01017 1.92081 A47 1.91063 0.01838 0.00000 0.02938 0.02861 1.93924 A48 1.09963 0.01724 0.00000 0.02976 0.02882 1.12845 A49 1.91063 0.00863 0.00000 0.01996 0.01917 1.92981 A50 3.32853 0.02974 0.00000 0.05585 0.05587 3.38440 A51 3.09283 0.04943 0.00000 0.09422 0.09430 3.18713 D1 -1.24135 0.00730 0.00000 0.01710 0.01748 -1.22387 D2 1.14929 0.01715 0.00000 0.03543 0.03599 1.18528 D3 2.92370 -0.01467 0.00000 -0.02849 -0.02867 2.89503 D4 -0.96884 -0.00483 0.00000 -0.01016 -0.01016 -0.97900 D5 0.96137 -0.04671 0.00000 -0.08444 -0.08554 0.87583 D6 -1.15128 -0.01174 0.00000 -0.02885 -0.02904 -1.18032 D7 2.38227 -0.00262 0.00000 -0.01030 -0.00987 2.37240 D8 3.07952 -0.02067 0.00000 -0.03292 -0.03369 3.04583 D9 0.96688 0.01430 0.00000 0.02267 0.02280 0.98968 D10 -1.78276 0.02342 0.00000 0.04121 0.04197 -1.74079 D11 1.53798 0.02568 0.00000 0.03311 0.03306 1.57104 D12 -3.04648 0.01591 0.00000 0.02824 0.02971 -3.01677 D13 -0.25352 -0.02060 0.00000 -0.03600 -0.03683 -0.29035 D14 -0.53608 0.00342 0.00000 -0.00542 -0.00562 -0.54170 D15 1.16264 -0.00635 0.00000 -0.01029 -0.00897 1.15367 D16 -2.32758 -0.04286 0.00000 -0.07453 -0.07551 -2.40310 D17 -1.53725 -0.00294 0.00000 -0.00984 -0.00904 -1.54629 D18 0.53612 0.00763 0.00000 0.01061 0.01042 0.54654 D19 -3.03951 -0.01362 0.00000 -0.03459 -0.03451 -3.07403 D20 3.04708 -0.02359 0.00000 -0.03742 -0.03514 3.01194 D21 -1.16273 -0.01302 0.00000 -0.01697 -0.01568 -1.17841 D22 1.54482 -0.03427 0.00000 -0.06217 -0.06061 1.48421 D23 0.25381 -0.00869 0.00000 -0.01434 -0.01396 0.23985 D24 2.32718 0.00188 0.00000 0.00611 0.00550 2.33268 D25 -1.24846 -0.01937 0.00000 -0.03909 -0.03943 -1.28788 D26 0.83272 0.01485 0.00000 0.03129 0.03172 0.86445 D27 -2.30971 0.02890 0.00000 0.05621 0.05550 -2.25421 D28 2.68401 0.03107 0.00000 0.05937 0.05884 2.74285 D29 -0.83229 0.00547 0.00000 0.01900 0.01996 -0.81233 D30 2.30846 0.01952 0.00000 0.04392 0.04373 2.35219 D31 1.01900 0.02169 0.00000 0.04708 0.04707 1.06607 D32 3.14134 -0.02032 0.00000 -0.03475 -0.03271 3.10864 D33 -0.00109 -0.00627 0.00000 -0.00983 -0.00894 -0.01002 D34 -1.29055 -0.00410 0.00000 -0.00667 -0.00560 -1.29615 D35 1.24231 -0.04093 0.00000 -0.06938 -0.06954 1.17278 D36 -0.87031 -0.04484 0.00000 -0.07944 -0.07974 -0.95006 D37 -2.92243 -0.01893 0.00000 -0.02970 -0.02976 -2.95219 D38 -1.14816 -0.01302 0.00000 -0.02675 -0.02655 -1.17472 D39 3.02240 -0.01693 0.00000 -0.03681 -0.03676 2.98564 D40 0.97028 0.00897 0.00000 0.01293 0.01323 0.98350 D41 -3.02772 -0.02122 0.00000 -0.03697 -0.03658 -3.06429 D42 1.14284 -0.02513 0.00000 -0.04704 -0.04678 1.09606 D43 -0.90928 0.00078 0.00000 0.00270 0.00321 -0.90607 D44 1.95239 0.00242 0.00000 0.01500 0.01656 1.96896 D45 0.38295 -0.00280 0.00000 -0.00353 -0.00339 0.37956 D46 -1.52016 -0.02398 0.00000 -0.03540 -0.03493 -1.55509 D47 -0.96260 0.05363 0.00000 0.10147 0.10174 -0.86085 D48 1.14995 0.04455 0.00000 0.08409 0.08383 1.23378 D49 -2.38408 0.04646 0.00000 0.08558 0.08461 -2.29947 D50 1.14999 0.02776 0.00000 0.06347 0.06344 1.21342 D51 -3.02065 0.01868 0.00000 0.04608 0.04552 -2.97512 D52 -0.27150 0.02060 0.00000 0.04757 0.04631 -0.22519 D53 -3.08097 0.03120 0.00000 0.06277 0.06322 -3.01775 D54 -0.96842 0.02213 0.00000 0.04538 0.04531 -0.92312 D55 1.78073 0.02404 0.00000 0.04688 0.04609 1.82682 D56 1.35142 -0.03319 0.00000 -0.05990 -0.05933 1.29208 D57 -2.79440 -0.02554 0.00000 -0.03818 -0.03850 -2.83290 D58 -0.72142 0.00092 0.00000 0.00064 0.00025 -0.72117 D59 1.11557 -0.00962 0.00000 -0.01605 -0.01577 1.09980 D60 -3.07322 0.00012 0.00000 -0.00019 0.00013 -3.07309 D61 -0.97897 0.00892 0.00000 0.01602 0.01593 -0.96303 D62 3.07328 -0.00008 0.00000 0.00197 0.00096 3.07424 D63 -1.11551 0.00966 0.00000 0.01783 0.01685 -1.09865 D64 0.97875 0.01847 0.00000 0.03405 0.03266 1.01141 D65 -1.04800 0.00340 0.00000 0.01189 0.01206 -1.03594 D66 1.04639 0.01314 0.00000 0.02775 0.02796 1.07435 D67 3.14065 0.02195 0.00000 0.04396 0.04377 -3.09877 D68 -0.00067 0.00050 0.00000 -0.00491 -0.00497 -0.00564 D69 3.14135 -0.00673 0.00000 -0.01774 -0.01764 3.12372 D70 -1.11915 -0.01703 0.00000 -0.03426 -0.03403 -1.15318 D71 -2.02337 0.00263 0.00000 0.00140 0.00110 -2.02227 D72 1.11866 -0.00460 0.00000 -0.01143 -0.01157 1.10709 D73 3.14134 -0.01491 0.00000 -0.02795 -0.02796 3.11338 D74 2.02193 0.01484 0.00000 0.02493 0.02474 2.04667 D75 -1.11923 0.00761 0.00000 0.01210 0.01208 -1.10715 D76 0.90345 -0.00270 0.00000 -0.00442 -0.00432 0.89913 D77 -0.73881 0.02335 0.00000 0.03769 0.03723 -0.70158 D78 2.45155 -0.02608 0.00000 -0.05653 -0.05707 2.39448 D79 -1.73724 -0.00375 0.00000 -0.00760 -0.00801 -1.74525 D80 0.18974 -0.00172 0.00000 -0.01084 -0.01144 0.17830 D81 2.23517 -0.00596 0.00000 -0.01790 -0.01730 2.21787 Item Value Threshold Converged? Maximum Force 0.095172 0.000450 NO RMS Force 0.023396 0.000300 NO Maximum Displacement 0.261235 0.001800 NO RMS Displacement 0.073335 0.001200 NO Predicted change in Energy=-1.209318D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.599613 -0.872915 0.023930 2 6 0 -4.136176 -0.816506 0.027385 3 6 0 -4.097286 0.789817 -0.458450 4 6 0 -4.118208 1.370772 1.175433 5 6 0 -5.634934 1.385518 1.220212 6 6 0 -6.202859 -0.049925 1.155419 7 1 0 -3.002675 0.886242 -0.615122 8 1 0 -3.744472 -1.339911 0.917772 9 1 0 -5.960258 -1.926603 0.072630 10 1 0 -3.700354 0.913020 2.097023 11 1 0 -5.977833 2.000976 0.351113 12 1 0 -5.956870 -0.519952 2.133809 13 6 0 -7.198041 0.436136 0.033676 14 1 0 -7.770163 -0.398587 -0.334319 15 1 0 -7.869969 1.187320 0.413997 16 6 0 -5.963462 1.030133 -1.145415 17 1 0 -6.606406 1.353289 -1.934317 18 1 0 -5.385001 1.887224 -0.823289 19 8 0 -6.103869 2.070373 2.392610 20 8 0 -4.185744 2.875450 1.379975 21 6 0 -5.903374 3.457552 2.193416 22 1 0 -6.760814 4.004705 2.529828 23 1 0 -5.012803 3.798574 2.700270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464528 0.000000 3 C 2.292239 1.678637 0.000000 4 C 2.924834 2.470328 1.734220 0.000000 5 C 2.555945 2.918565 2.353110 1.517459 0.000000 6 C 1.523642 2.476143 2.782656 2.522805 1.545067 7 H 3.201111 2.144059 1.109962 2.164548 3.247539 8 H 2.111537 1.104615 2.560119 2.748430 3.330657 9 H 1.114762 2.135799 3.336413 3.934717 3.520358 10 H 3.330836 2.732143 2.589050 1.110616 2.175926 11 H 2.917079 3.381524 2.378814 2.129523 1.118794 12 H 2.168826 2.799981 3.448675 2.806065 2.137550 13 C 2.066078 3.308197 3.159423 3.415044 2.180022 14 H 2.250470 3.675778 3.862349 4.329753 3.187287 15 H 3.090507 4.255114 3.892597 3.832643 2.384250 16 C 2.263039 2.850352 2.003069 2.984515 2.414626 17 H 3.131189 3.828618 2.965023 3.982710 3.300886 18 H 2.895204 3.097316 1.730785 2.422060 2.118979 19 O 3.811544 4.219026 3.714128 2.431834 1.436470 20 O 4.229436 3.932238 2.781635 1.520019 2.084605 21 C 4.853029 5.107079 4.172668 2.928781 2.304889 22 H 5.605273 6.032828 5.134169 3.969302 3.137330 23 H 5.415713 5.404790 4.457387 3.003273 2.898355 6 7 8 9 10 6 C 0.000000 7 H 3.775235 0.000000 8 H 2.786432 2.802817 0.000000 9 H 2.180185 4.139129 2.442985 0.000000 10 H 2.841902 2.800573 2.543281 4.155573 0.000000 11 H 2.214439 3.320815 4.058390 3.937478 3.069000 12 H 1.112962 4.273321 2.654390 2.495423 2.673317 13 C 1.576373 4.269031 3.982851 2.667613 4.088842 14 H 2.190280 4.945561 4.319723 2.403372 4.918850 15 H 2.204481 4.984003 4.864197 3.668793 4.504832 16 C 2.552973 3.011341 3.846786 3.197801 3.955854 17 H 3.417357 3.865913 4.855759 3.899107 4.989056 18 H 2.887338 2.592446 4.017092 3.959655 3.509321 19 O 2.456849 4.479512 4.401357 4.623716 2.683975 20 O 3.560477 3.055652 4.263522 5.283726 2.144970 21 C 3.670085 4.786813 5.413296 5.787062 3.367081 22 H 4.317445 5.808539 6.345231 6.469862 4.371756 23 H 4.314364 4.849135 5.584800 6.370228 3.226895 11 12 13 14 15 11 H 0.000000 12 H 3.087641 0.000000 13 C 2.009576 2.620147 0.000000 14 H 3.072486 3.065032 1.076804 0.000000 15 H 2.060623 3.087472 1.077222 1.756428 0.000000 16 C 1.783911 3.627136 1.807559 2.441984 2.468044 17 H 2.457192 4.525548 2.250377 2.642611 2.671838 18 H 1.320458 3.855640 2.475310 3.339615 2.862832 19 O 2.046561 2.607369 3.071240 4.038372 2.795318 20 O 2.243846 3.903065 4.103256 5.148416 4.166103 21 C 2.349731 3.978311 3.933140 4.974350 3.491101 22 H 3.061827 4.612557 4.376828 5.348935 3.693863 23 H 3.111459 4.456659 4.815805 5.867531 4.495452 16 17 18 19 20 16 C 0.000000 17 H 1.067789 0.000000 18 H 1.083046 1.735310 0.000000 19 O 3.690452 4.414641 3.300352 0.000000 20 O 3.597648 4.377340 2.696141 2.313609 0.000000 21 C 4.128410 4.686188 3.440225 1.415677 1.987658 22 H 4.794920 5.194462 4.197616 2.047448 3.037823 23 H 4.832940 5.477078 4.025823 2.066823 1.810901 21 22 23 21 C 0.000000 22 H 1.071332 0.000000 23 H 1.079960 1.768356 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 -2.064953 -0.228457 -0.496198 2 6 0 -2.014170 1.233120 -0.574025 3 6 0 -0.963533 1.365756 0.728431 4 6 0 0.439141 1.268299 -0.286717 5 6 0 0.474236 -0.246528 -0.204568 6 6 0 -0.747465 -0.866328 -0.919081 7 1 0 -0.970818 2.470869 0.831813 8 1 0 -1.942117 1.548482 -1.630211 9 1 0 -2.907250 -0.633210 -1.103985 10 1 0 0.583033 1.610458 -1.333469 11 1 0 0.490231 -0.510838 0.882440 12 1 0 -0.581867 -0.699535 -2.006942 13 6 0 -0.982030 -1.770919 0.350425 14 1 0 -1.879530 -2.352385 0.224331 15 1 0 -0.148434 -2.434275 0.510059 16 6 0 -1.156468 -0.443881 1.565256 17 1 0 -1.336757 -1.024012 2.443388 18 1 0 -0.266431 0.147603 1.741234 19 8 0 1.701100 -0.758464 -0.748783 20 8 0 1.795946 1.248563 0.398227 21 6 0 2.733208 -0.490917 0.182513 22 1 0 3.373379 -1.344760 0.276782 23 1 0 3.302400 0.379943 -0.107203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9247183 1.0798996 0.9114221 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 381.1138209998 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999575 -0.007599 0.017709 0.021877 Ang= -3.34 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) = 0.594980060875 A.U. after 20 cycles NFock= 19 Conv=0.50D-08 -V/T= 1.0163 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 0.115095303 -0.079811423 0.064417848 2 6 -0.104550785 0.083562327 -0.012923977 3 6 0.031564468 -0.098836090 0.106310597 4 6 -0.050931714 0.078898347 -0.022291903 5 6 0.001723489 -0.034726980 0.047495717 6 6 -0.001714813 0.044052331 -0.058937536 7 1 -0.023035893 0.019042825 -0.038991989 8 1 0.020087040 0.001592570 -0.036645059 9 1 -0.009305189 0.011331006 -0.015753299 10 1 0.013758635 0.002825769 -0.023688172 11 1 -0.007286673 0.030583441 0.019838116 12 1 -0.034524259 -0.002882503 -0.007780909 13 6 0.018527456 -0.009514214 -0.011831667 14 1 -0.007001123 -0.000362959 -0.014420491 15 1 -0.004401887 0.010688866 -0.009119516 16 6 -0.015889021 -0.018311987 0.048331298 17 1 0.021826384 -0.025540873 -0.021230627 18 1 -0.015246689 0.036281465 -0.015106546 19 8 -0.018052574 0.023565271 0.009883344 20 8 0.013402722 -0.024889782 -0.027702476 21 6 0.061594499 -0.066686148 0.046928011 22 1 -0.013043075 0.008991580 -0.040951331 23 1 0.007403700 0.010147160 0.014170568 ------------------------------------------------------------------- Cartesian Forces: Max 0.115095303 RMS 0.040421982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068482125 RMS 0.016914501 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.08D-01 DEPred=-1.21D-01 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 4.61D-01 DXNew= 5.0454D-01 1.3824D+00 Trust test= 8.94D-01 RLast= 4.61D-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)= 0.14755534 RMS(Int)= 0.00929703 Iteration 2 RMS(Cart)= 0.00955643 RMS(Int)= 0.00407909 Iteration 3 RMS(Cart)= 0.00009329 RMS(Int)= 0.00407857 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00407857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76756 -0.06848 -0.19116 0.00000 -0.19019 2.57736 R2 2.87927 0.00799 0.03272 0.00000 0.03080 2.91007 R3 2.10659 -0.00839 -0.02332 0.00000 -0.02332 2.08328 R4 3.17216 -0.05908 -0.18339 0.00000 -0.18042 2.99175 R5 2.08742 -0.02317 -0.06483 0.00000 -0.06483 2.02259 R6 3.27720 -0.01600 0.02652 0.00000 0.02784 3.30504 R7 2.09753 -0.01556 -0.04123 0.00000 -0.04123 2.05630 R8 3.78525 -0.00865 0.01160 0.00000 0.00686 3.79212 R9 2.86758 0.00487 0.00882 0.00000 0.01269 2.88027 R10 2.09876 -0.01564 -0.04212 0.00000 -0.04212 2.05664 R11 2.87242 -0.04833 -0.12411 0.00000 -0.12498 2.74744 R12 2.91975 0.01519 0.11337 0.00000 0.11604 3.03579 R13 2.11421 0.00365 -0.01142 0.00000 -0.01142 2.10280 R14 2.71454 0.00928 0.02445 0.00000 0.02235 2.73688 R15 2.10319 -0.01325 -0.03325 0.00000 -0.03325 2.06994 R16 2.97891 0.01619 0.13747 0.00000 0.13926 3.11817 R17 2.03487 0.00893 0.02572 0.00000 0.02572 2.06058 R18 2.03566 0.00698 0.02730 0.00000 0.02730 2.06295 R19 3.41579 -0.03348 0.00453 0.00000 -0.00194 3.41385 R20 2.01783 -0.00519 -0.00836 0.00000 -0.00836 2.00947 R21 2.04666 0.01608 0.04931 0.00000 0.04931 2.09597 R22 2.67524 -0.02358 -0.05413 0.00000 -0.05212 2.62312 R23 3.75613 -0.01974 -0.04665 0.00000 -0.04451 3.71162 R24 2.02452 0.00217 0.00503 0.00000 0.00503 2.02956 R25 2.04083 0.01596 0.03764 0.00000 0.03764 2.07847 A1 1.95311 0.01062 0.02080 0.00000 0.01570 1.96881 A2 1.93861 0.01293 0.05226 0.00000 0.05062 1.98924 A3 1.92839 0.00595 0.03190 0.00000 0.03002 1.95841 A4 1.63016 0.01578 0.05373 0.00000 0.05279 1.68295 A5 1.91558 0.00553 0.01249 0.00000 0.01215 1.92773 A6 2.31651 -0.00538 0.00028 0.00000 -0.00287 2.31365 A7 1.61842 0.01167 -0.00192 0.00000 -0.00174 1.61668 A8 1.71816 0.01566 0.05260 0.00000 0.04287 1.76103 A9 1.76449 -0.00646 -0.02292 0.00000 -0.02754 1.73694 A10 1.68684 0.00423 -0.00976 0.00000 -0.00202 1.68482 A11 1.84594 0.02108 0.13902 0.00000 0.14394 1.98988 A12 2.60595 -0.02933 -0.11911 0.00000 -0.12509 2.48086 A13 1.61392 -0.00381 0.02423 0.00000 0.02776 1.64168 A14 2.26423 -0.01970 -0.10508 0.00000 -0.10734 2.15689 A15 2.04759 0.00971 0.06684 0.00000 0.06826 2.11585 A16 1.93432 0.01488 0.04905 0.00000 0.04658 1.98090 A17 1.51276 0.01387 0.03433 0.00000 0.03228 1.54504 A18 1.88920 0.00193 0.00484 0.00000 0.00081 1.89002 A19 1.93599 -0.00016 -0.01572 0.00000 -0.02791 1.90808 A20 1.86373 -0.01911 -0.09087 0.00000 -0.08334 1.78040 A21 1.93372 0.00260 0.04312 0.00000 0.04418 1.97790 A22 1.94534 0.01008 0.07219 0.00000 0.07339 2.01873 A23 1.93603 0.00989 0.04753 0.00000 0.05142 1.98745 A24 1.84594 -0.00441 -0.05988 0.00000 -0.06556 1.78039 A25 1.96864 0.00113 0.05232 0.00000 0.04317 2.01181 A26 1.91474 0.00020 0.01033 0.00000 0.01457 1.92931 A27 1.45861 0.00363 -0.02219 0.00000 -0.02801 1.43060 A28 1.84861 -0.01292 -0.12227 0.00000 -0.12272 1.72589 A29 1.54622 0.02282 0.15476 0.00000 0.16150 1.70772 A30 2.67992 -0.01128 -0.02462 0.00000 -0.02784 2.65208 A31 1.91728 0.00463 0.01329 0.00000 0.01117 1.92845 A32 1.93646 0.01190 0.05165 0.00000 0.05066 1.98712 A33 1.70552 -0.00704 -0.01259 0.00000 -0.01124 1.69428 A34 1.90689 -0.00129 -0.00748 0.00000 -0.00846 1.89843 A35 1.97655 -0.00739 -0.05537 0.00000 -0.05317 1.92337 A36 2.01217 -0.00002 0.01638 0.00000 0.01267 2.02484 A37 1.95324 0.00424 -0.02441 0.00000 -0.02768 1.92557 A38 2.58805 -0.02007 -0.03575 0.00000 -0.03443 2.55362 A39 1.04180 0.01618 0.05360 0.00000 0.05488 1.09668 A40 1.74176 0.01565 0.05990 0.00000 0.06116 1.80292 A41 2.01622 0.00239 0.02408 0.00000 0.02058 2.03681 A42 1.87742 -0.01831 -0.06643 0.00000 -0.06664 1.81078 A43 1.88188 -0.01944 -0.05851 0.00000 -0.06281 1.81907 A44 1.96424 -0.00779 -0.01930 0.00000 -0.02093 1.94331 A45 1.46360 0.02780 0.09140 0.00000 0.09386 1.55746 A46 1.92081 0.00099 0.02035 0.00000 0.01771 1.93851 A47 1.93924 0.01527 0.05722 0.00000 0.05234 1.99158 A48 1.12845 0.01344 0.05764 0.00000 0.05181 1.18026 A49 1.92981 0.00725 0.03835 0.00000 0.03389 1.96370 A50 3.38440 0.02879 0.11175 0.00000 0.11156 3.49597 A51 3.18713 0.04432 0.18860 0.00000 0.18881 3.37594 D1 -1.22387 0.01526 0.03497 0.00000 0.03710 -1.18677 D2 1.18528 0.02119 0.07197 0.00000 0.07516 1.26044 D3 2.89503 -0.00995 -0.05733 0.00000 -0.05836 2.83668 D4 -0.97900 -0.00402 -0.02033 0.00000 -0.02029 -0.99930 D5 0.87583 -0.03624 -0.17107 0.00000 -0.17723 0.69860 D6 -1.18032 -0.02090 -0.05808 0.00000 -0.05938 -1.23970 D7 2.37240 -0.00988 -0.01975 0.00000 -0.01707 2.35533 D8 3.04583 -0.00730 -0.06739 0.00000 -0.07178 2.97405 D9 0.98968 0.00804 0.04560 0.00000 0.04607 1.03575 D10 -1.74079 0.01907 0.08394 0.00000 0.08839 -1.65241 D11 1.57104 0.01337 0.06612 0.00000 0.06574 1.63679 D12 -3.01677 0.02051 0.05943 0.00000 0.06632 -2.95045 D13 -0.29035 -0.01008 -0.07366 0.00000 -0.07792 -0.36827 D14 -0.54170 -0.00913 -0.01125 0.00000 -0.01202 -0.55373 D15 1.15367 -0.00199 -0.01794 0.00000 -0.01144 1.14223 D16 -2.40310 -0.03258 -0.15102 0.00000 -0.15569 -2.55878 D17 -1.54629 0.00011 -0.01809 0.00000 -0.01296 -1.55926 D18 0.54654 0.00685 0.02084 0.00000 0.01998 0.56652 D19 -3.07403 -0.01374 -0.06902 0.00000 -0.06889 3.14027 D20 3.01194 -0.01743 -0.07028 0.00000 -0.05586 2.95608 D21 -1.17841 -0.01069 -0.03135 0.00000 -0.02292 -1.20133 D22 1.48421 -0.03128 -0.12122 0.00000 -0.11178 1.37242 D23 0.23985 -0.00081 -0.02792 0.00000 -0.02522 0.21463 D24 2.33268 0.00592 0.01101 0.00000 0.00772 2.34040 D25 -1.28788 -0.01466 -0.07886 0.00000 -0.08114 -1.36903 D26 0.86445 0.00921 0.06345 0.00000 0.06528 0.92972 D27 -2.25421 0.02551 0.11099 0.00000 0.10601 -2.14820 D28 2.74285 0.01379 0.11767 0.00000 0.11362 2.85646 D29 -0.81233 -0.00603 0.03992 0.00000 0.04531 -0.76702 D30 2.35219 0.01027 0.08746 0.00000 0.08604 2.43824 D31 1.06607 -0.00144 0.09414 0.00000 0.09365 1.15972 D32 3.10864 -0.01295 -0.06542 0.00000 -0.05170 3.05694 D33 -0.01002 0.00336 -0.01787 0.00000 -0.01096 -0.02098 D34 -1.29615 -0.00836 -0.01119 0.00000 -0.00336 -1.29950 D35 1.17278 -0.02470 -0.13908 0.00000 -0.13882 1.03396 D36 -0.95006 -0.02480 -0.15949 0.00000 -0.16178 -1.11183 D37 -2.95219 -0.01025 -0.05951 0.00000 -0.05973 -3.01192 D38 -1.17472 -0.00622 -0.05311 0.00000 -0.05079 -1.22551 D39 2.98564 -0.00632 -0.07352 0.00000 -0.07375 2.91189 D40 0.98350 0.00822 0.02646 0.00000 0.02830 1.01180 D41 -3.06429 -0.01455 -0.07315 0.00000 -0.06950 -3.13379 D42 1.09606 -0.01464 -0.09356 0.00000 -0.09246 1.00360 D43 -0.90607 -0.00010 0.00641 0.00000 0.00959 -0.89648 D44 1.96896 0.00358 0.03313 0.00000 0.04258 2.01153 D45 0.37956 0.00119 -0.00678 0.00000 -0.00611 0.37345 D46 -1.55509 -0.01921 -0.06986 0.00000 -0.06642 -1.62150 D47 -0.86085 0.03622 0.20349 0.00000 0.20361 -0.65724 D48 1.23378 0.02871 0.16766 0.00000 0.16513 1.39891 D49 -2.29947 0.02262 0.16923 0.00000 0.16250 -2.13697 D50 1.21342 0.01868 0.12688 0.00000 0.12602 1.33945 D51 -2.97512 0.01117 0.09105 0.00000 0.08754 -2.88759 D52 -0.22519 0.00507 0.09262 0.00000 0.08491 -0.14028 D53 -3.01775 0.02594 0.12645 0.00000 0.12854 -2.88922 D54 -0.92312 0.01843 0.09062 0.00000 0.09005 -0.83306 D55 1.82682 0.01233 0.09219 0.00000 0.08742 1.91424 D56 1.29208 -0.03011 -0.11867 0.00000 -0.11509 1.17699 D57 -2.83290 -0.02143 -0.07700 0.00000 -0.07771 -2.91061 D58 -0.72117 -0.00645 0.00050 0.00000 -0.00193 -0.72310 D59 1.09980 -0.00384 -0.03154 0.00000 -0.02939 1.07041 D60 -3.07309 0.00535 0.00026 0.00000 0.00260 -3.07049 D61 -0.96303 0.00622 0.03187 0.00000 0.03156 -0.93148 D62 3.07424 -0.00600 0.00191 0.00000 -0.00430 3.06993 D63 -1.09865 0.00318 0.03371 0.00000 0.02768 -1.07097 D64 1.01141 0.00405 0.06532 0.00000 0.05664 1.06805 D65 -1.03594 0.00016 0.02412 0.00000 0.02488 -1.01106 D66 1.07435 0.00934 0.05592 0.00000 0.05687 1.13122 D67 -3.09877 0.01021 0.08753 0.00000 0.08583 -3.01295 D68 -0.00564 0.00308 -0.00994 0.00000 -0.01016 -0.01581 D69 3.12372 -0.00605 -0.03527 0.00000 -0.03420 3.08951 D70 -1.15318 -0.01721 -0.06806 0.00000 -0.06658 -1.21976 D71 -2.02227 0.00422 0.00220 0.00000 0.00050 -2.02176 D72 1.10709 -0.00491 -0.02313 0.00000 -0.02354 1.08356 D73 3.11338 -0.01608 -0.05592 0.00000 -0.05591 3.05747 D74 2.04667 0.01281 0.04948 0.00000 0.04819 2.09487 D75 -1.10715 0.00368 0.02415 0.00000 0.02415 -1.08300 D76 0.89913 -0.00748 -0.00863 0.00000 -0.00822 0.89091 D77 -0.70158 0.01453 0.07446 0.00000 0.07166 -0.62992 D78 2.39448 -0.02978 -0.11414 0.00000 -0.11715 2.27733 D79 -1.74525 -0.00945 -0.01602 0.00000 -0.01863 -1.76388 D80 0.17830 -0.00466 -0.02288 0.00000 -0.02639 0.15191 D81 2.21787 -0.00801 -0.03459 0.00000 -0.03146 2.18642 Item Value Threshold Converged? Maximum Force 0.068482 0.000450 NO RMS Force 0.016915 0.000300 NO Maximum Displacement 0.540990 0.001800 NO RMS Displacement 0.148549 0.001200 NO Predicted change in Energy=-8.948975D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.551362 -0.859544 0.070086 2 6 0 -4.196392 -0.703958 0.074997 3 6 0 -4.188626 0.797457 -0.427104 4 6 0 -4.142576 1.427237 1.203872 5 6 0 -5.659505 1.469413 1.346181 6 6 0 -6.253652 -0.009545 1.145127 7 1 0 -3.131319 0.936594 -0.643441 8 1 0 -3.768017 -1.183377 0.930690 9 1 0 -5.881574 -1.911181 0.088971 10 1 0 -3.643109 0.924046 2.029574 11 1 0 -5.944382 2.213006 0.568921 12 1 0 -6.051808 -0.410268 2.144378 13 6 0 -7.268588 0.324470 -0.112273 14 1 0 -7.743736 -0.588584 -0.472228 15 1 0 -8.045005 1.053084 0.128635 16 6 0 -6.003496 0.871527 -1.280105 17 1 0 -6.557132 1.067009 -2.166684 18 1 0 -5.507361 1.838883 -1.060430 19 8 0 -6.103574 2.119196 2.561971 20 8 0 -4.116485 2.858350 1.458836 21 6 0 -5.742102 3.448316 2.389976 22 1 0 -6.566143 4.103243 2.603272 23 1 0 -4.825238 3.737326 2.924362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363882 0.000000 3 C 2.202248 1.583165 0.000000 4 C 2.915393 2.412312 1.748950 0.000000 5 C 2.657848 2.912070 2.399906 1.524173 0.000000 6 C 1.539943 2.420683 2.717994 2.554297 1.606472 7 H 3.097070 2.083734 1.088145 2.162392 3.261014 8 H 2.006446 1.070308 2.438077 2.651459 3.284457 9 H 1.102424 2.073022 3.235603 3.925832 3.613629 10 H 3.265305 2.603246 2.519699 1.088326 2.197796 11 H 3.137494 3.436293 2.465466 2.065695 1.112752 12 H 2.180593 2.794845 3.397435 2.811787 2.079477 13 C 2.093802 3.245168 3.131932 3.566550 2.455021 14 H 2.274649 3.591157 3.816012 4.454346 3.447605 15 H 3.143219 4.231062 3.904593 4.065104 2.710416 16 C 2.241438 2.753920 2.006701 3.153090 2.715359 17 H 3.118705 3.706016 2.951037 4.161790 3.647997 18 H 2.926006 3.077966 1.795754 2.675660 2.439556 19 O 3.922668 4.218125 3.787953 2.483697 1.448296 20 O 4.220217 3.822491 2.794504 1.453881 2.079122 21 C 4.896523 4.998973 4.168487 2.837267 2.238836 22 H 5.663574 5.925966 5.075824 3.872080 3.056032 23 H 5.459429 5.314069 4.503380 2.960173 2.886188 6 7 8 9 10 6 C 0.000000 7 H 3.720634 0.000000 8 H 2.757217 2.716165 0.000000 9 H 2.206837 4.026184 2.388580 0.000000 10 H 2.910116 2.721598 2.379996 4.100632 0.000000 11 H 2.316764 3.318489 4.050045 4.152496 3.015093 12 H 1.095365 4.256199 2.699340 2.550769 2.755977 13 C 1.650065 4.215901 3.951629 2.638644 4.253363 14 H 2.274087 4.861057 4.257734 2.351989 5.036090 15 H 2.317624 4.975337 4.892614 3.669996 4.796552 16 C 2.592415 2.942614 3.756010 3.103659 4.065485 17 H 3.495592 3.751463 4.736785 3.796574 5.110827 18 H 2.972897 2.575573 4.015462 3.940069 3.722968 19 O 2.561545 4.528522 4.361525 4.733810 2.786705 20 O 3.590365 3.013845 4.090957 5.266925 2.071560 21 C 3.710544 4.725098 5.242052 5.834235 3.302667 22 H 4.374799 5.689185 6.210909 6.554666 4.356668 23 H 4.386922 4.841764 5.413480 6.407880 3.180035 11 12 13 14 15 11 H 0.000000 12 H 3.061891 0.000000 13 C 2.405019 2.666996 0.000000 14 H 3.488635 3.121065 1.090413 0.000000 15 H 2.439650 3.190212 1.091667 1.773942 0.000000 16 C 2.285161 3.656832 1.806533 2.411021 2.487020 17 H 3.028582 4.585080 2.297420 2.649566 2.735406 18 H 1.727930 3.952961 2.508858 3.352604 2.910497 19 O 2.001597 2.564226 3.424891 4.385039 3.290422 20 O 2.132984 3.859962 4.338742 5.363516 4.523460 21 C 2.209784 3.878777 4.283669 5.338100 4.019224 22 H 2.845728 4.565842 4.706032 5.732248 4.196944 23 H 3.020618 4.394927 5.180607 6.226391 5.038665 16 17 18 19 20 16 C 0.000000 17 H 1.063367 0.000000 18 H 1.109137 1.709271 0.000000 19 O 4.040822 4.865490 3.681825 0.000000 20 O 3.874284 4.723352 3.052957 2.389933 0.000000 21 C 4.491956 5.205578 3.814535 1.388094 1.964106 22 H 5.083422 5.654316 4.435207 2.037674 2.976628 23 H 5.222896 6.004065 4.466312 2.093755 1.850053 21 22 23 21 C 0.000000 22 H 1.073996 0.000000 23 H 1.099880 1.807690 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 -2.012725 -0.013122 -0.663027 2 6 0 -1.769386 1.328876 -0.664536 3 6 0 -0.909313 1.354488 0.664385 4 6 0 0.596904 1.205865 -0.211999 5 6 0 0.584810 -0.318098 -0.189781 6 6 0 -0.745167 -0.849847 -0.917213 7 1 0 -0.842101 2.425371 0.845360 8 1 0 -1.575089 1.672592 -1.659356 9 1 0 -2.849986 -0.317293 -1.312497 10 1 0 0.760315 1.624100 -1.203377 11 1 0 0.657719 -0.534359 0.899316 12 1 0 -0.420403 -0.748912 -1.958445 13 6 0 -1.353382 -1.728772 0.339879 14 1 0 -2.330178 -2.138859 0.081617 15 1 0 -0.704101 -2.544708 0.663022 16 6 0 -1.539746 -0.357204 1.500753 17 1 0 -1.985578 -0.814976 2.350711 18 1 0 -0.605734 0.087771 1.900508 19 8 0 1.806190 -0.908714 -0.696698 20 8 0 1.873114 1.168432 0.483456 21 6 0 2.767631 -0.563562 0.243144 22 1 0 3.338158 -1.421969 0.544977 23 1 0 3.404780 0.281760 -0.055533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9295899 1.0187324 0.8698716 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 377.7311526864 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998686 0.000588 0.034515 0.037882 Ang= 5.88 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) = 0.488803425385 A.U. after 19 cycles NFock= 18 Conv=0.61D-08 -V/T= 1.0133 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 0.024388670 -0.064229605 0.067638107 2 6 -0.028930488 0.066210356 -0.020219304 3 6 0.027744058 -0.069697296 0.088935628 4 6 -0.051703107 0.060376125 -0.017181326 5 6 -0.031549884 -0.059928046 -0.012751557 6 6 -0.016464592 0.072010008 -0.077982471 7 1 -0.013548440 0.019516076 -0.039606368 8 1 0.034658345 -0.009994021 -0.021283948 9 1 -0.013517391 0.003748097 -0.010594627 10 1 0.013633460 -0.004107856 -0.013430117 11 1 -0.017180079 -0.002047371 -0.011703468 12 1 -0.034239088 -0.013061699 -0.004097247 13 6 0.054436481 0.010898739 0.007768801 14 1 -0.000514599 0.003654721 -0.005531094 15 1 0.010166863 0.003206441 -0.006252011 16 6 -0.010815037 0.020653757 0.091156921 17 1 0.021597475 -0.027625643 -0.014172614 18 1 -0.027230802 0.015612559 0.000509438 19 8 -0.002462261 -0.001090153 0.005441101 20 8 0.004972311 0.003690845 -0.019775851 21 6 0.063998487 -0.039010307 0.038846872 22 1 -0.005036688 0.008458832 -0.038520435 23 1 -0.002403695 0.002755438 0.012805567 ------------------------------------------------------------------- Cartesian Forces: Max 0.091156921 RMS 0.034409635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066089078 RMS 0.015226439 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. Eigenvalues --- 0.00434 0.00674 0.00854 0.01004 0.01275 Eigenvalues --- 0.01382 0.01553 0.01674 0.02156 0.02296 Eigenvalues --- 0.02860 0.03128 0.03870 0.04132 0.04827 Eigenvalues --- 0.04963 0.05391 0.05635 0.05899 0.06073 Eigenvalues --- 0.06194 0.06391 0.06613 0.07329 0.07504 Eigenvalues --- 0.07757 0.08222 0.08370 0.08829 0.09360 Eigenvalues --- 0.09680 0.10696 0.11593 0.12096 0.12888 Eigenvalues --- 0.13563 0.13885 0.15172 0.15426 0.16381 Eigenvalues --- 0.17668 0.18773 0.19814 0.23618 0.26440 Eigenvalues --- 0.27175 0.27634 0.28676 0.31081 0.31350 Eigenvalues --- 0.31383 0.31386 0.31455 0.31470 0.36699 Eigenvalues --- 0.36908 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38001 0.38444 0.40028 RFO step: Lambda=-1.75204980D-01 EMin= 4.34159005D-03 Quartic linear search produced a step of 0.51702. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.899 Iteration 1 RMS(Cart)= 0.09537545 RMS(Int)= 0.00894269 Iteration 2 RMS(Cart)= 0.00999971 RMS(Int)= 0.00325742 Iteration 3 RMS(Cart)= 0.00019105 RMS(Int)= 0.00325163 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00325163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57736 0.01712 -0.09833 0.05581 -0.04316 2.53420 R2 2.91007 -0.00297 0.01593 0.00033 0.01353 2.92360 R3 2.08328 0.00029 -0.01205 0.00270 -0.00935 2.07393 R4 2.99175 -0.02985 -0.09328 -0.07621 -0.16662 2.82513 R5 2.02259 0.00133 -0.03352 0.00858 -0.02494 1.99765 R6 3.30504 -0.04370 0.01439 -0.13153 -0.11520 3.18984 R7 2.05630 -0.00279 -0.02132 -0.00202 -0.02334 2.03296 R8 3.79212 -0.02989 0.00355 -0.11071 -0.10701 3.68511 R9 2.88027 0.02055 0.00656 0.04206 0.05105 2.93132 R10 2.05664 -0.00203 -0.02178 -0.00040 -0.02218 2.03446 R11 2.74744 -0.02266 -0.06462 -0.04399 -0.10962 2.63782 R12 3.03579 -0.03289 0.05999 -0.07072 -0.01220 3.02359 R13 2.10280 0.01121 -0.00590 0.02262 0.01671 2.11951 R14 2.73688 0.00235 0.01155 0.00264 0.01296 2.74985 R15 2.06994 -0.00527 -0.01719 -0.00782 -0.02502 2.04492 R16 3.11817 -0.05223 0.07200 -0.12284 -0.05157 3.06661 R17 2.06058 -0.00101 0.01330 -0.00402 0.00928 2.06986 R18 2.06295 -0.00647 0.01411 -0.01386 0.00025 2.06321 R19 3.41385 -0.06609 -0.00100 -0.20739 -0.20940 3.20445 R20 2.00947 -0.00451 -0.00432 -0.00728 -0.01160 1.99787 R21 2.09597 0.00154 0.02549 -0.00088 0.02462 2.12058 R22 2.62312 0.00341 -0.02695 0.01467 -0.01094 2.61218 R23 3.71162 -0.02710 -0.02301 -0.10318 -0.12617 3.58545 R24 2.02956 0.00137 0.00260 0.00208 0.00468 2.03424 R25 2.07847 0.00494 0.01946 0.00555 0.02502 2.10349 A1 1.96881 0.01561 0.00812 0.05247 0.05189 2.02070 A2 1.98924 0.01195 0.02617 0.05852 0.07678 2.06601 A3 1.95841 0.00156 0.01552 0.01903 0.02558 1.98399 A4 1.68295 -0.00156 0.02729 0.00528 0.03147 1.71442 A5 1.92773 0.01864 0.00628 0.06199 0.06939 1.99712 A6 2.31365 -0.00782 -0.00148 -0.01659 -0.02397 2.28968 A7 1.61668 0.01928 -0.00090 0.05974 0.05692 1.67360 A8 1.76103 0.00712 0.02216 0.02630 0.03797 1.79899 A9 1.73694 0.00089 -0.01424 0.01474 -0.00260 1.73434 A10 1.68482 0.02408 -0.00104 0.08818 0.08822 1.77304 A11 1.98988 -0.01247 0.07442 -0.03532 0.04094 2.03082 A12 2.48086 -0.02117 -0.06467 -0.09013 -0.15620 2.32466 A13 1.64168 -0.01176 0.01435 -0.02788 -0.01336 1.62833 A14 2.15689 -0.00454 -0.05550 -0.02573 -0.08270 2.07419 A15 2.11585 -0.00143 0.03529 -0.00048 0.03589 2.15174 A16 1.98090 0.01094 0.02408 0.04181 0.06548 2.04638 A17 1.54504 0.02094 0.01669 0.07040 0.08442 1.62946 A18 1.89002 -0.00264 0.00042 -0.01100 -0.01796 1.87206 A19 1.90808 0.02046 -0.01443 0.05787 0.03487 1.94295 A20 1.78040 -0.00649 -0.04309 -0.01509 -0.05368 1.72672 A21 1.97790 -0.01723 0.02284 -0.05173 -0.02843 1.94947 A22 2.01873 -0.01041 0.03794 -0.03918 -0.00045 2.01828 A23 1.98745 0.00197 0.02658 0.01328 0.04370 2.03115 A24 1.78039 0.00848 -0.03389 0.02473 -0.01380 1.76659 A25 2.01181 -0.01091 0.02232 -0.02447 -0.00993 2.00188 A26 1.92931 -0.00808 0.00753 -0.03195 -0.02168 1.90763 A27 1.43060 0.01569 -0.01448 0.05537 0.03631 1.46691 A28 1.72589 0.01688 -0.06345 0.06008 -0.00207 1.72382 A29 1.70772 -0.00762 0.08350 -0.02668 0.06019 1.76791 A30 2.65208 -0.01264 -0.01439 -0.04797 -0.06318 2.58890 A31 1.92845 -0.00127 0.00578 -0.00201 0.00229 1.93074 A32 1.98712 0.00964 0.02619 0.02943 0.05636 2.04348 A33 1.69428 -0.00496 -0.00581 -0.01205 -0.01907 1.67522 A34 1.89843 0.00074 -0.00438 0.00591 -0.00032 1.89811 A35 1.92337 0.00277 -0.02749 0.00938 -0.01660 1.90678 A36 2.02484 -0.00725 0.00655 -0.03167 -0.02600 1.99884 A37 1.92557 0.02401 -0.01431 0.07536 0.06180 1.98736 A38 2.55362 -0.02907 -0.01780 -0.08545 -0.10525 2.44837 A39 1.09668 0.00712 0.02837 0.04116 0.07242 1.16910 A40 1.80292 0.00460 0.03162 0.00774 0.03822 1.84114 A41 2.03681 -0.00112 0.01064 -0.01675 -0.01219 2.02462 A42 1.81078 -0.00927 -0.03445 -0.02325 -0.05206 1.75872 A43 1.81907 -0.00815 -0.03247 -0.01091 -0.04565 1.77342 A44 1.94331 -0.01158 -0.01082 -0.04109 -0.05497 1.88834 A45 1.55746 0.02276 0.04853 0.07336 0.12359 1.68104 A46 1.93851 0.00212 0.00915 0.03241 0.03832 1.97683 A47 1.99158 0.00977 0.02706 0.02933 0.04645 2.03803 A48 1.18026 0.00852 0.02679 0.05097 0.07283 1.25310 A49 1.96370 0.00463 0.01752 0.02974 0.04078 2.00448 A50 3.49597 0.02488 0.05768 0.10577 0.16190 3.65787 A51 3.37594 0.03527 0.09762 0.18161 0.28212 3.65806 D1 -1.18677 0.02473 0.01918 0.10476 0.12831 -1.05846 D2 1.26044 0.02557 0.03886 0.12672 0.17336 1.43380 D3 2.83668 -0.00277 -0.03017 -0.02404 -0.05789 2.77878 D4 -0.99930 -0.00193 -0.01049 -0.00209 -0.01284 -1.01214 D5 0.69860 -0.02151 -0.09163 -0.10366 -0.19808 0.50052 D6 -1.23970 -0.03099 -0.03070 -0.14373 -0.17624 -1.41594 D7 2.35533 -0.02162 -0.00882 -0.10525 -0.11442 2.24091 D8 2.97405 0.01063 -0.03711 0.04257 0.00478 2.97882 D9 1.03575 0.00114 0.02382 0.00249 0.02661 1.06236 D10 -1.65241 0.01052 0.04570 0.04097 0.08843 -1.56397 D11 1.63679 -0.00499 0.03399 -0.02446 0.00984 1.64663 D12 -2.95045 0.02395 0.03429 0.07936 0.11806 -2.83238 D13 -0.36827 0.00367 -0.04029 -0.00257 -0.04449 -0.41276 D14 -0.55373 -0.02621 -0.00622 -0.11516 -0.12062 -0.67435 D15 1.14223 0.00273 -0.00592 -0.01135 -0.01240 1.12983 D16 -2.55878 -0.01755 -0.08049 -0.09327 -0.17496 -2.73374 D17 -1.55926 0.00214 -0.00670 -0.00325 -0.00892 -1.56818 D18 0.56652 0.00439 0.01033 0.01528 0.02480 0.59132 D19 3.14027 -0.01515 -0.03562 -0.06880 -0.10434 3.03593 D20 2.95608 -0.00916 -0.02888 -0.04346 -0.06797 2.88811 D21 -1.20133 -0.00691 -0.01185 -0.02492 -0.03424 -1.23557 D22 1.37242 -0.02644 -0.05779 -0.10900 -0.16339 1.20904 D23 0.21463 0.01035 -0.01304 0.03586 0.02396 0.23859 D24 2.34040 0.01260 0.00399 0.05440 0.05768 2.39809 D25 -1.36903 -0.00694 -0.04195 -0.02969 -0.07146 -1.44049 D26 0.92972 0.00685 0.03375 0.01996 0.05279 0.98252 D27 -2.14820 0.01909 0.05481 0.08577 0.13359 -2.01461 D28 2.85646 -0.00281 0.05874 -0.02165 0.03623 2.89269 D29 -0.76702 -0.01231 0.02343 -0.04579 -0.02041 -0.78744 D30 2.43824 -0.00007 0.04449 0.02002 0.06038 2.49862 D31 1.15972 -0.02198 0.04842 -0.08740 -0.03697 1.12274 D32 3.05694 0.00078 -0.02673 0.00416 -0.01500 3.04194 D33 -0.02098 0.01302 -0.00567 0.06998 0.06579 0.04481 D34 -1.29950 -0.00888 -0.00173 -0.03744 -0.03156 -1.33107 D35 1.03396 -0.00540 -0.07177 -0.02010 -0.09382 0.94014 D36 -1.11183 0.00049 -0.08364 0.00605 -0.07926 -1.19110 D37 -3.01192 0.00058 -0.03088 0.00482 -0.02803 -3.03995 D38 -1.22551 0.00235 -0.02626 0.00877 -0.01553 -1.24104 D39 2.91189 0.00824 -0.03813 0.03492 -0.00097 2.91091 D40 1.01180 0.00833 0.01463 0.03369 0.05026 1.06206 D41 -3.13379 -0.00558 -0.03593 -0.01619 -0.05123 3.09816 D42 1.00360 0.00032 -0.04780 0.00996 -0.03668 0.96692 D43 -0.89648 0.00040 0.00496 0.00873 0.01455 -0.88193 D44 2.01153 0.00688 0.02201 0.04237 0.07125 2.08278 D45 0.37345 0.00796 -0.00316 0.03232 0.03087 0.40431 D46 -1.62150 -0.01066 -0.03434 -0.03538 -0.06689 -1.68839 D47 -0.65724 0.01279 0.10527 0.06314 0.16718 -0.49005 D48 1.39891 0.00898 0.08538 0.05188 0.13633 1.53524 D49 -2.13697 -0.00006 0.08401 0.01632 0.10067 -2.03630 D50 1.33945 0.01237 0.06516 0.06020 0.12273 1.46218 D51 -2.88759 0.00855 0.04526 0.04895 0.09188 -2.79571 D52 -0.14028 -0.00049 0.04390 0.01339 0.05621 -0.08407 D53 -2.88922 0.01742 0.06646 0.07417 0.13837 -2.75085 D54 -0.83306 0.01360 0.04656 0.06291 0.10751 -0.72555 D55 1.91424 0.00457 0.04520 0.02735 0.07185 1.98609 D56 1.17699 -0.02566 -0.05950 -0.09847 -0.15309 1.02390 D57 -2.91061 -0.01040 -0.04017 -0.05130 -0.09100 -3.00161 D58 -0.72310 -0.01626 -0.00100 -0.07493 -0.07574 -0.79884 D59 1.07041 0.00017 -0.01519 -0.01251 -0.02674 1.04367 D60 -3.07049 0.00719 0.00134 0.01517 0.01838 -3.05212 D61 -0.93148 -0.00019 0.01632 -0.01667 -0.00023 -0.93171 D62 3.06993 -0.00882 -0.00223 -0.03003 -0.03565 3.03428 D63 -1.07097 -0.00180 0.01431 -0.00236 0.00946 -1.06151 D64 1.06805 -0.00917 0.02928 -0.03420 -0.00915 1.05890 D65 -1.01106 -0.00246 0.01286 -0.01092 0.00152 -1.00954 D66 1.13122 0.00456 0.02940 0.01675 0.04663 1.17785 D67 -3.01295 -0.00282 0.04437 -0.01508 0.02802 -2.98493 D68 -0.01581 0.00097 -0.00526 0.00743 0.00364 -0.01217 D69 3.08951 -0.00762 -0.01768 -0.03475 -0.05570 3.03382 D70 -1.21976 -0.01643 -0.03442 -0.06588 -0.10031 -1.32008 D71 -2.02176 0.00383 0.00026 0.01234 0.01446 -2.00731 D72 1.08356 -0.00476 -0.01217 -0.02983 -0.04488 1.03868 D73 3.05747 -0.01357 -0.02891 -0.06096 -0.08950 2.96797 D74 2.09487 0.00613 0.02492 0.02102 0.04731 2.14217 D75 -1.08300 -0.00246 0.01249 -0.02116 -0.01203 -1.09503 D76 0.89091 -0.01127 -0.00425 -0.05228 -0.05665 0.83426 D77 -0.62992 0.00207 0.03705 0.02192 0.06075 -0.56916 D78 2.27733 -0.03321 -0.06057 -0.15969 -0.22137 2.05596 D79 -1.76388 -0.01666 -0.00963 -0.06520 -0.07539 -1.83928 D80 0.15191 -0.00985 -0.01364 -0.04810 -0.06493 0.08698 D81 2.18642 -0.01158 -0.01626 -0.06124 -0.07233 2.11409 Item Value Threshold Converged? Maximum Force 0.066089 0.000450 NO RMS Force 0.015226 0.000300 NO Maximum Displacement 0.391411 0.001800 NO RMS Displacement 0.098567 0.001200 NO Predicted change in Energy=-1.332390D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.516037 -0.860581 0.140772 2 6 0 -4.198965 -0.611241 0.101516 3 6 0 -4.264439 0.816307 -0.337604 4 6 0 -4.190090 1.478229 1.213408 5 6 0 -5.731249 1.466970 1.389159 6 6 0 -6.336752 0.010379 1.121276 7 1 0 -3.269617 1.005015 -0.701001 8 1 0 -3.642509 -1.078609 0.869246 9 1 0 -5.850856 -1.904624 0.092587 10 1 0 -3.604611 0.976423 1.964709 11 1 0 -5.998583 2.250384 0.632340 12 1 0 -6.244509 -0.393041 2.121147 13 6 0 -7.272664 0.288710 -0.174875 14 1 0 -7.686473 -0.649259 -0.560506 15 1 0 -8.085198 1.008215 -0.056002 16 6 0 -6.017687 0.805792 -1.191304 17 1 0 -6.459170 0.930967 -2.143752 18 1 0 -5.627354 1.840979 -1.003479 19 8 0 -6.136431 2.118096 2.625825 20 8 0 -4.089908 2.848966 1.457347 21 6 0 -5.609751 3.385142 2.458587 22 1 0 -6.359017 4.157795 2.438540 23 1 0 -4.699315 3.631684 3.049650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341041 0.000000 3 C 2.146461 1.494993 0.000000 4 C 2.894601 2.366910 1.687989 0.000000 5 C 2.649958 2.885286 2.357245 1.551189 0.000000 6 C 1.547105 2.448766 2.659386 2.602158 1.600016 7 H 3.038985 2.029779 1.075797 2.176272 3.262177 8 H 2.021959 1.057112 2.331092 2.637368 3.333635 9 H 1.097475 2.098014 3.178875 3.931676 3.614284 10 H 3.217900 2.519012 2.400344 1.076591 2.257097 11 H 3.186313 3.421885 2.450434 2.050491 1.121597 12 H 2.161284 2.882840 3.380629 2.923401 2.063706 13 C 2.122790 3.214642 3.058473 3.583929 2.492079 14 H 2.290686 3.549990 3.729328 4.460681 3.478867 15 H 3.183034 4.213105 3.835926 4.123613 2.800003 16 C 2.191547 2.643315 1.950076 3.094338 2.679178 17 H 3.052572 3.539514 2.844673 4.088856 3.646728 18 H 2.936006 3.045438 1.830542 2.666816 2.423921 19 O 3.928472 4.192277 3.739107 2.488493 1.455157 20 O 4.186639 3.717956 2.717354 1.395874 2.146757 21 C 4.838100 4.849451 4.028333 2.683697 2.199505 22 H 5.583409 5.733342 4.822839 3.658589 2.955644 23 H 5.413783 5.190785 4.425941 2.875494 2.916866 6 7 8 9 10 6 C 0.000000 7 H 3.703689 0.000000 8 H 2.916910 2.635567 0.000000 9 H 2.227450 3.969707 2.482397 0.000000 10 H 3.018148 2.686828 2.329084 4.104983 0.000000 11 H 2.317550 3.282681 4.085267 4.192523 3.021471 12 H 1.082127 4.332327 2.967771 2.560254 2.978081 13 C 1.622778 4.100522 4.017185 2.627505 4.301789 14 H 2.255052 4.718578 4.310705 2.317749 5.067658 15 H 2.332107 4.858585 4.994838 3.674097 4.915277 16 C 2.466275 2.798567 3.665830 3.003758 3.976490 17 H 3.394537 3.501466 4.588043 3.662217 5.003002 18 H 2.892910 2.519772 3.996337 3.909074 3.694467 19 O 2.597357 4.530490 4.418613 4.762470 2.854927 20 O 3.635770 2.954910 3.996483 5.249773 1.999837 21 C 3.702155 4.596110 5.130411 5.799803 3.172764 22 H 4.351636 5.416745 6.104264 6.520326 4.234667 23 H 4.417428 4.796958 5.296967 6.381299 3.070160 11 12 13 14 15 11 H 0.000000 12 H 3.043801 0.000000 13 C 2.474479 2.606455 0.000000 14 H 3.560869 3.055515 1.095324 0.000000 15 H 2.524037 3.176733 1.091801 1.777843 0.000000 16 C 2.326562 3.530011 1.695720 2.302157 2.367379 17 H 3.108004 4.470844 2.225027 2.551482 2.647383 18 H 1.726652 3.890375 2.408977 3.261516 2.762645 19 O 2.002620 2.563628 3.532931 4.495953 3.495958 20 O 2.163787 3.948866 4.398749 5.407827 4.651981 21 C 2.184959 3.845965 4.391845 5.450146 4.254501 22 H 2.651507 4.563328 4.757574 5.819294 4.372905 23 H 3.072373 4.410006 5.309912 6.346874 5.290734 16 17 18 19 20 16 C 0.000000 17 H 1.057229 0.000000 18 H 1.122164 1.679364 0.000000 19 O 4.038158 4.925678 3.675296 0.000000 20 O 3.860861 4.718054 3.071716 2.467341 0.000000 21 C 4.487891 5.284507 3.790864 1.382305 1.897338 22 H 4.952596 5.605341 4.213130 2.060338 2.797254 23 H 5.263978 6.112478 4.527222 2.129760 1.876021 21 22 23 21 C 0.000000 22 H 1.076473 0.000000 23 H 1.113118 1.845226 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 -1.967895 0.095074 -0.732667 2 6 0 -1.626635 1.390134 -0.663724 3 6 0 -0.811941 1.330372 0.588357 4 6 0 0.676839 1.135159 -0.182832 5 6 0 0.574430 -0.412646 -0.183958 6 6 0 -0.793362 -0.904741 -0.852566 7 1 0 -0.762585 2.360069 0.895971 8 1 0 -1.432489 1.841463 -1.599723 9 1 0 -2.845247 -0.181945 -1.330968 10 1 0 0.838062 1.619188 -1.130867 11 1 0 0.668384 -0.594216 0.918850 12 1 0 -0.466213 -0.950257 -1.883051 13 6 0 -1.513469 -1.640702 0.401713 14 1 0 -2.530687 -1.948273 0.136376 15 1 0 -0.993130 -2.492761 0.843609 16 6 0 -1.585533 -0.267893 1.394522 17 1 0 -2.143175 -0.562142 2.243159 18 1 0 -0.620337 0.042756 1.875298 19 8 0 1.794978 -1.032170 -0.677856 20 8 0 1.896856 1.135968 0.495417 21 6 0 2.734489 -0.542353 0.209930 22 1 0 3.217196 -1.312863 0.786214 23 1 0 3.414010 0.254169 -0.168006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9839975 1.0326956 0.8741510 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 379.7724398737 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 0.011224 0.006213 0.021338 Ang= 2.85 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) = 0.354742227265 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0096 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 -0.004149761 -0.067762735 0.065091812 2 6 -0.010897693 0.024021400 -0.001417824 3 6 0.025107009 -0.027548790 0.047686447 4 6 -0.053544216 0.025550469 -0.017404445 5 6 -0.022863195 -0.045568676 -0.014009646 6 6 -0.005043755 0.060778429 -0.065100964 7 1 -0.008861309 0.021169556 -0.036532187 8 1 0.033573287 -0.013055420 -0.017652928 9 1 -0.008970589 0.002588446 -0.005497591 10 1 0.010612893 -0.010973554 -0.004166728 11 1 -0.019226156 -0.004740435 -0.011113033 12 1 -0.032111996 -0.015310903 0.000455383 13 6 0.050837822 0.011119969 0.009241186 14 1 -0.003501893 0.002729009 -0.002140983 15 1 0.008081661 0.001754774 -0.000295295 16 6 -0.002321391 0.042368258 0.070414799 17 1 0.021853438 -0.024774637 -0.016699322 18 1 -0.028188834 0.010806108 -0.002168829 19 8 0.007929147 -0.008919472 0.002695737 20 8 -0.018749752 0.033708455 -0.004175934 21 6 0.069744780 -0.018147577 0.019694388 22 1 0.003689709 0.001881850 -0.031467563 23 1 -0.012999206 -0.001674523 0.014563518 ------------------------------------------------------------------- Cartesian Forces: Max 0.070414799 RMS 0.027965211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043320935 RMS 0.013051755 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 DE= -1.34D-01 DEPred=-1.33D-01 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.87D-01 DXNew= 8.4853D-01 2.9610D+00 Trust test= 1.01D+00 RLast= 9.87D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.948 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 1.50226. Iteration 1 RMS(Cart)= 0.13371720 RMS(Int)= 0.02788136 Iteration 2 RMS(Cart)= 0.03357376 RMS(Int)= 0.00900752 Iteration 3 RMS(Cart)= 0.00197197 RMS(Int)= 0.00874851 Iteration 4 RMS(Cart)= 0.00001108 RMS(Int)= 0.00874850 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00874850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 0.03301 -0.06484 0.00000 -0.06774 2.46645 R2 2.92360 -0.00002 0.02033 0.00000 0.01165 2.93525 R3 2.07393 0.00052 -0.01405 0.00000 -0.01405 2.05988 R4 2.82513 0.01979 -0.25031 0.00000 -0.24240 2.58273 R5 1.99765 0.01062 -0.03746 0.00000 -0.03746 1.96019 R6 3.18984 -0.02991 -0.17306 0.00000 -0.16693 3.02290 R7 2.03296 0.00786 -0.03506 0.00000 -0.03506 1.99790 R8 3.68511 -0.02655 -0.16075 0.00000 -0.15321 3.53190 R9 2.93132 0.00883 0.07670 0.00000 0.07878 3.01011 R10 2.03446 0.00798 -0.03331 0.00000 -0.03331 2.00115 R11 2.63782 0.00988 -0.16468 0.00000 -0.16736 2.47046 R12 3.02359 -0.03000 -0.01833 0.00000 -0.02744 2.99615 R13 2.11951 0.00877 0.02511 0.00000 0.02511 2.14462 R14 2.74985 -0.00118 0.01948 0.00000 0.01720 2.76705 R15 2.04492 0.00339 -0.03758 0.00000 -0.03758 2.00734 R16 3.06661 -0.04332 -0.07746 0.00000 -0.08236 2.98424 R17 2.06986 -0.00026 0.01394 0.00000 0.01394 2.08380 R18 2.06321 -0.00489 0.00038 0.00000 0.00038 2.06359 R19 3.20445 -0.03933 -0.31458 0.00000 -0.30869 2.89575 R20 1.99787 0.00299 -0.01742 0.00000 -0.01742 1.98045 R21 2.12058 -0.00020 0.03698 0.00000 0.03698 2.15756 R22 2.61218 0.01245 -0.01643 0.00000 -0.01482 2.59736 R23 3.58545 -0.04030 -0.18955 0.00000 -0.19120 3.39425 R24 2.03424 -0.00063 0.00703 0.00000 0.00703 2.04127 R25 2.10349 -0.00327 0.03758 0.00000 0.03758 2.14107 A1 2.02070 0.00775 0.07796 0.00000 0.05003 2.07074 A2 2.06601 0.00988 0.11534 0.00000 0.09032 2.15634 A3 1.98399 -0.00021 0.03843 0.00000 0.01004 1.99403 A4 1.71442 -0.00712 0.04728 0.00000 0.04485 1.75927 A5 1.99712 0.01842 0.10424 0.00000 0.10788 2.10499 A6 2.28968 -0.00529 -0.03600 0.00000 -0.05322 2.23646 A7 1.67360 0.00944 0.08551 0.00000 0.07616 1.74976 A8 1.79899 0.00478 0.05703 0.00000 0.03127 1.83026 A9 1.73434 0.00652 -0.00391 0.00000 -0.00851 1.72583 A10 1.77304 0.02325 0.13253 0.00000 0.12758 1.90062 A11 2.03082 -0.01534 0.06150 0.00000 0.06282 2.09363 A12 2.32466 -0.01842 -0.23465 0.00000 -0.23160 2.09306 A13 1.62833 -0.00554 -0.02007 0.00000 -0.02265 1.60568 A14 2.07419 -0.00196 -0.12423 0.00000 -0.12486 1.94933 A15 2.15174 -0.00272 0.05392 0.00000 0.05614 2.20788 A16 2.04638 0.00519 0.09837 0.00000 0.09793 2.14431 A17 1.62946 0.01282 0.12682 0.00000 0.11849 1.74796 A18 1.87206 -0.00258 -0.02698 0.00000 -0.04763 1.82443 A19 1.94295 0.01724 0.05239 0.00000 0.03323 1.97619 A20 1.72672 -0.00288 -0.08064 0.00000 -0.07316 1.65356 A21 1.94947 -0.01566 -0.04271 0.00000 -0.04221 1.90726 A22 2.01828 -0.01022 -0.00068 0.00000 0.00130 2.01958 A23 2.03115 0.00225 0.06565 0.00000 0.07559 2.10673 A24 1.76659 0.00638 -0.02073 0.00000 -0.03077 1.73581 A25 2.00188 -0.00250 -0.01492 0.00000 -0.02851 1.97336 A26 1.90763 -0.01074 -0.03257 0.00000 -0.02756 1.88007 A27 1.46691 0.01391 0.05454 0.00000 0.04522 1.51212 A28 1.72382 0.01900 -0.00311 0.00000 0.00069 1.72451 A29 1.76791 -0.01435 0.09042 0.00000 0.09427 1.86218 A30 2.58890 -0.00773 -0.09492 0.00000 -0.09345 2.49545 A31 1.93074 -0.00536 0.00344 0.00000 0.00056 1.93130 A32 2.04348 0.00574 0.08466 0.00000 0.08679 2.13027 A33 1.67522 0.00274 -0.02865 0.00000 -0.03339 1.64183 A34 1.89811 0.00090 -0.00048 0.00000 -0.00583 1.89228 A35 1.90678 0.00573 -0.02494 0.00000 -0.02299 1.88379 A36 1.99884 -0.00964 -0.03906 0.00000 -0.03670 1.96214 A37 1.98736 0.01540 0.09283 0.00000 0.09795 2.08532 A38 2.44837 -0.02779 -0.15811 0.00000 -0.16379 2.28458 A39 1.16910 0.01041 0.10879 0.00000 0.11729 1.28639 A40 1.84114 0.01123 0.05741 0.00000 0.05039 1.89153 A41 2.02462 -0.00612 -0.01831 0.00000 -0.03809 1.98653 A42 1.75872 -0.00766 -0.07821 0.00000 -0.05674 1.70198 A43 1.77342 0.00084 -0.06858 0.00000 -0.07347 1.69995 A44 1.88834 -0.00781 -0.08257 0.00000 -0.09140 1.79695 A45 1.68104 0.01466 0.18566 0.00000 0.18852 1.86956 A46 1.97683 0.00150 0.05756 0.00000 0.04989 2.02672 A47 2.03803 -0.00001 0.06977 0.00000 0.03902 2.07704 A48 1.25310 0.01431 0.10942 0.00000 0.10013 1.35323 A49 2.00448 0.00235 0.06126 0.00000 0.04684 2.05131 A50 3.65787 0.01616 0.24322 0.00000 0.23841 3.89628 A51 3.65806 0.02887 0.42382 0.00000 0.43227 4.09034 D1 -1.05846 0.02292 0.19275 0.00000 0.20267 -0.85579 D2 1.43380 0.02433 0.26043 0.00000 0.28463 1.71843 D3 2.77878 -0.00156 -0.08697 0.00000 -0.09992 2.67886 D4 -1.01214 -0.00015 -0.01929 0.00000 -0.01796 -1.03010 D5 0.50052 -0.01469 -0.29757 0.00000 -0.29740 0.20312 D6 -1.41594 -0.03001 -0.26476 0.00000 -0.26773 -1.68367 D7 2.24091 -0.02419 -0.17189 0.00000 -0.17510 2.06581 D8 2.97882 0.01245 0.00717 0.00000 0.00821 2.98703 D9 1.06236 -0.00287 0.03998 0.00000 0.03788 1.10024 D10 -1.56397 0.00296 0.13285 0.00000 0.13051 -1.43347 D11 1.64663 -0.00892 0.01478 0.00000 0.01690 1.66352 D12 -2.83238 0.01850 0.17736 0.00000 0.18258 -2.64980 D13 -0.41276 0.00332 -0.06684 0.00000 -0.06718 -0.47994 D14 -0.67435 -0.02486 -0.18121 0.00000 -0.17502 -0.84937 D15 1.12983 0.00256 -0.01863 0.00000 -0.00934 1.12049 D16 -2.73374 -0.01261 -0.26283 0.00000 -0.25909 -2.99283 D17 -1.56818 0.00144 -0.01341 0.00000 -0.01669 -1.58487 D18 0.59132 0.00305 0.03726 0.00000 0.03580 0.62712 D19 3.03593 -0.00995 -0.15675 0.00000 -0.15614 2.87979 D20 2.88811 -0.00948 -0.10211 0.00000 -0.10487 2.78324 D21 -1.23557 -0.00788 -0.05144 0.00000 -0.05237 -1.28794 D22 1.20904 -0.02087 -0.24545 0.00000 -0.24431 0.96472 D23 0.23859 0.01046 0.03599 0.00000 0.03673 0.27532 D24 2.39809 0.01206 0.08666 0.00000 0.08922 2.48731 D25 -1.44049 -0.00093 -0.10735 0.00000 -0.10271 -1.54320 D26 0.98252 0.00054 0.07931 0.00000 0.07488 1.05739 D27 -2.01461 0.01164 0.20068 0.00000 0.18115 -1.83346 D28 2.89269 -0.00760 0.05443 0.00000 0.05920 2.95190 D29 -0.78744 -0.00969 -0.03066 0.00000 -0.02859 -0.81603 D30 2.49862 0.00141 0.09071 0.00000 0.07768 2.57630 D31 1.12274 -0.01783 -0.05554 0.00000 -0.04427 1.07848 D32 3.04194 0.00274 -0.02254 0.00000 -0.01358 3.02836 D33 0.04481 0.01384 0.09883 0.00000 0.09270 0.13750 D34 -1.33107 -0.00540 -0.04742 0.00000 -0.02926 -1.36032 D35 0.94014 0.00013 -0.14094 0.00000 -0.14793 0.79221 D36 -1.19110 0.00614 -0.11907 0.00000 -0.12193 -1.31303 D37 -3.03995 0.00471 -0.04211 0.00000 -0.04895 -3.08890 D38 -1.24104 0.00397 -0.02333 0.00000 -0.01865 -1.25969 D39 2.91091 0.00997 -0.00146 0.00000 0.00735 2.91826 D40 1.06206 0.00855 0.07550 0.00000 0.08033 1.14239 D41 3.09816 -0.00182 -0.07697 0.00000 -0.07793 3.02023 D42 0.96692 0.00419 -0.05510 0.00000 -0.05193 0.91500 D43 -0.88193 0.00276 0.02186 0.00000 0.02106 -0.86087 D44 2.08278 0.00908 0.10703 0.00000 0.11914 2.20192 D45 0.40431 0.00754 0.04637 0.00000 0.04931 0.45362 D46 -1.68839 -0.00243 -0.10048 0.00000 -0.09224 -1.78062 D47 -0.49005 0.01044 0.25115 0.00000 0.24603 -0.24402 D48 1.53524 0.00804 0.20480 0.00000 0.20385 1.73909 D49 -2.03630 0.00192 0.15123 0.00000 0.16027 -1.87603 D50 1.46218 0.01214 0.18437 0.00000 0.17612 1.63830 D51 -2.79571 0.00973 0.13802 0.00000 0.13394 -2.66177 D52 -0.08407 0.00361 0.08444 0.00000 0.09036 0.00629 D53 -2.75085 0.01435 0.20786 0.00000 0.19812 -2.55273 D54 -0.72555 0.01195 0.16151 0.00000 0.15594 -0.56961 D55 1.98609 0.00583 0.10794 0.00000 0.11236 2.09845 D56 1.02390 -0.01723 -0.22998 0.00000 -0.21417 0.80973 D57 -3.00161 -0.00537 -0.13670 0.00000 -0.13449 -3.13609 D58 -0.79884 -0.01214 -0.11379 0.00000 -0.10979 -0.90863 D59 1.04367 -0.00274 -0.04017 0.00000 -0.03977 1.00390 D60 -3.05212 -0.00155 0.02761 0.00000 0.03099 -3.02112 D61 -0.93171 -0.00884 -0.00035 0.00000 0.00007 -0.93164 D62 3.03428 -0.00254 -0.05356 0.00000 -0.05665 2.97763 D63 -1.06151 -0.00135 0.01421 0.00000 0.01411 -1.04740 D64 1.05890 -0.00863 -0.01374 0.00000 -0.01681 1.04208 D65 -1.00954 0.00015 0.00228 0.00000 -0.00016 -1.00970 D66 1.17785 0.00134 0.07005 0.00000 0.07060 1.24846 D67 -2.98493 -0.00595 0.04209 0.00000 0.03968 -2.94524 D68 -0.01217 0.00035 0.00546 0.00000 0.00932 -0.00285 D69 3.03382 -0.01047 -0.08367 0.00000 -0.09401 2.93980 D70 -1.32008 -0.01567 -0.15070 0.00000 -0.15062 -1.47070 D71 -2.00731 0.00347 0.02172 0.00000 0.02790 -1.97941 D72 1.03868 -0.00735 -0.06742 0.00000 -0.07543 0.96325 D73 2.96797 -0.01255 -0.13445 0.00000 -0.13204 2.83593 D74 2.14217 0.00469 0.07106 0.00000 0.07549 2.21766 D75 -1.09503 -0.00613 -0.01807 0.00000 -0.02784 -1.12287 D76 0.83426 -0.01133 -0.08510 0.00000 -0.08445 0.74981 D77 -0.56916 0.00171 0.09127 0.00000 0.10166 -0.46751 D78 2.05596 -0.02715 -0.33256 0.00000 -0.33062 1.72534 D79 -1.83928 -0.02157 -0.11326 0.00000 -0.11142 -1.95070 D80 0.08698 -0.00892 -0.09755 0.00000 -0.10448 -0.01750 D81 2.11409 -0.01405 -0.10866 0.00000 -0.09230 2.02178 Item Value Threshold Converged? Maximum Force 0.043321 0.000450 NO RMS Force 0.013052 0.000300 NO Maximum Displacement 0.732230 0.001800 NO RMS Displacement 0.152978 0.001200 NO Predicted change in Energy=-1.155485D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.470782 -0.831637 0.260823 2 6 0 -4.224383 -0.457829 0.159425 3 6 0 -4.378238 0.850600 -0.204266 4 6 0 -4.268397 1.558517 1.226005 5 6 0 -5.842538 1.469850 1.452910 6 6 0 -6.448968 0.052761 1.081578 7 1 0 -3.512842 1.079309 -0.766894 8 1 0 -3.497520 -0.870826 0.773486 9 1 0 -5.804068 -1.860557 0.125060 10 1 0 -3.569089 1.068673 1.852439 11 1 0 -6.088455 2.314018 0.735366 12 1 0 -6.513335 -0.357821 2.059143 13 6 0 -7.257071 0.243017 -0.261785 14 1 0 -7.567725 -0.732939 -0.670383 15 1 0 -8.099829 0.933206 -0.338389 16 6 0 -6.036678 0.720240 -1.056170 17 1 0 -6.288171 0.730835 -2.073500 18 1 0 -5.820940 1.835783 -0.944036 19 8 0 -6.186062 2.121886 2.718177 20 8 0 -4.074589 2.831706 1.450701 21 6 0 -5.437161 3.260488 2.539614 22 1 0 -5.971538 4.130972 2.188160 23 1 0 -4.532805 3.432446 3.200122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.305191 0.000000 3 C 2.059098 1.366723 0.000000 4 C 2.844317 2.281487 1.599652 0.000000 5 C 2.618419 2.829749 2.296493 1.592880 0.000000 6 C 1.553270 2.461676 2.564735 2.653875 1.585493 7 H 2.922576 1.930583 1.057246 2.184525 3.241533 8 H 2.039147 1.037288 2.166788 2.588578 3.382232 9 H 1.090041 2.112873 3.080880 3.906461 3.585566 10 H 3.124237 2.371901 2.220881 1.058961 2.342891 11 H 3.240657 3.389633 2.439127 2.030792 1.134885 12 H 2.131988 2.976278 3.337954 3.066955 2.039085 13 C 2.149146 3.140987 2.942812 3.588346 2.538937 14 H 2.296532 3.455750 3.591335 4.442142 3.512396 15 H 3.222672 4.147515 3.724923 4.185476 2.931229 16 C 2.112588 2.479905 1.868998 3.006301 2.625850 17 H 2.925492 3.264674 2.675111 3.956169 3.630468 18 H 2.947783 3.004543 1.897164 2.682600 2.424815 19 O 3.908134 4.129205 3.664024 2.494273 1.464261 20 O 4.096980 3.537072 2.599211 1.307310 2.231659 21 C 4.683962 4.578429 3.802335 2.447096 2.133457 22 H 5.347231 5.312760 4.361554 3.231711 2.763839 23 H 5.263238 4.947242 4.275473 2.734713 2.935972 6 7 8 9 10 6 C 0.000000 7 H 3.618216 0.000000 8 H 3.107890 2.485162 0.000000 9 H 2.234191 3.832508 2.592333 0.000000 10 H 3.149604 2.619958 2.220567 4.069319 0.000000 11 H 2.315840 3.227239 4.105804 4.228526 3.024226 12 H 1.062240 4.365179 3.318317 2.549892 3.278139 13 C 1.579193 3.869596 4.055447 2.585709 4.330457 14 H 2.222231 4.442481 4.320919 2.239361 5.059597 15 H 2.348793 4.609275 5.066759 3.645602 5.034450 16 C 2.277164 2.565611 3.510904 2.847793 3.830196 17 H 3.231123 3.087248 4.296321 3.432686 4.787539 18 H 2.770686 2.435354 3.959027 3.847881 3.671452 19 O 2.651199 4.514287 4.468379 4.767602 2.950815 20 O 3.673754 2.881698 3.807936 5.173564 1.877555 21 C 3.665942 4.403809 4.893789 5.673605 2.960735 22 H 4.252561 4.908175 5.756740 6.338995 3.906680 23 H 4.425176 4.723853 5.047626 6.252039 2.886593 11 12 13 14 15 11 H 0.000000 12 H 3.011915 0.000000 13 C 2.578569 2.510150 0.000000 14 H 3.667195 2.950045 1.102701 0.000000 15 H 2.665562 3.151487 1.092003 1.780279 0.000000 16 C 2.398419 3.330854 1.532367 2.145849 2.194802 17 H 3.230493 4.279557 2.111645 2.397630 2.516678 18 H 1.766540 3.782908 2.250521 3.118410 2.524835 19 O 1.994488 2.586577 3.682035 4.641267 3.797113 20 O 2.198945 4.060882 4.445459 5.422886 4.796635 21 C 2.138995 3.805412 4.501670 5.548949 4.559490 22 H 2.329293 4.523213 4.771899 5.863166 4.597694 23 H 3.121850 4.426110 5.438647 6.445307 5.611677 16 17 18 19 20 16 C 0.000000 17 H 1.048008 0.000000 18 H 1.141733 1.647697 0.000000 19 O 4.028973 4.990553 3.691473 0.000000 20 O 3.820011 4.661930 3.126718 2.562939 0.000000 21 C 4.443190 5.329557 3.783237 1.374464 1.796159 22 H 4.707762 5.461038 3.886030 2.088867 2.414613 23 H 5.266281 6.179895 4.624140 2.164046 1.905603 21 22 23 21 C 0.000000 22 H 1.080195 0.000000 23 H 1.133005 1.892606 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 -1.857121 0.215828 -0.842011 2 6 0 -1.402589 1.428613 -0.680523 3 6 0 -0.681891 1.280715 0.471280 4 6 0 0.776127 1.026602 -0.135758 5 6 0 0.552092 -0.550255 -0.160156 6 6 0 -0.861419 -0.972070 -0.741401 7 1 0 -0.701352 2.234144 0.927749 8 1 0 -1.183803 2.024250 -1.501081 9 1 0 -2.778123 -0.016074 -1.376954 10 1 0 0.939883 1.597320 -1.012608 11 1 0 0.682959 -0.680945 0.959558 12 1 0 -0.561943 -1.227364 -1.728058 13 6 0 -1.724885 -1.471042 0.483059 14 1 0 -2.774765 -1.623425 0.182260 15 1 0 -1.417503 -2.315780 1.103062 16 6 0 -1.636998 -0.135642 1.229473 17 1 0 -2.321930 -0.154671 2.022460 18 1 0 -0.688554 -0.018101 1.854127 19 8 0 1.776860 -1.205432 -0.623565 20 8 0 1.909860 1.088232 0.512248 21 6 0 2.660436 -0.505812 0.163184 22 1 0 2.987806 -1.000228 1.066070 23 1 0 3.381050 0.216842 -0.328942 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0865401 1.0643695 0.8922335 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.4268452288 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999293 0.020825 0.011593 0.029065 Ang= 4.31 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) = 0.263574515347 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0070 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 -0.054774942 -0.089500704 0.061592759 2 6 0.043236735 -0.083295054 0.032943198 3 6 0.006190945 0.082048826 -0.033201460 4 6 -0.053608873 -0.050006227 -0.020474579 5 6 -0.012191360 -0.022965471 -0.018924430 6 6 0.006510574 0.042546547 -0.030667050 7 1 0.003276526 0.028107221 -0.036614635 8 1 0.036919646 -0.021865720 -0.009865563 9 1 -0.003601585 -0.002296216 0.001825076 10 1 0.012495465 -0.026296990 0.014694141 11 1 -0.022445655 -0.009723970 -0.011771311 12 1 -0.031778878 -0.019107366 0.008879373 13 6 0.014389381 -0.000625043 0.024839540 14 1 -0.010990279 -0.001030531 0.001952573 15 1 0.000274323 0.000727545 0.008729612 16 6 0.029564378 0.090970733 0.013364665 17 1 0.023628379 -0.020712962 -0.023207436 18 1 -0.024165368 0.003382484 -0.006142141 19 8 0.017280433 -0.018695176 -0.004351711 20 8 -0.034587269 0.100236395 0.022075322 21 6 0.077475748 0.023112716 0.003618960 22 1 0.003125022 -0.003334479 -0.011167861 23 1 -0.026223344 -0.001676561 0.011872960 ------------------------------------------------------------------- Cartesian Forces: Max 0.100236395 RMS 0.034470249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146515737 RMS 0.020229159 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 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00390 0.00625 0.00688 0.00783 0.01114 Eigenvalues --- 0.01152 0.01489 0.01563 0.01972 0.02317 Eigenvalues --- 0.02758 0.03244 0.03539 0.04284 0.04454 Eigenvalues --- 0.04724 0.05242 0.05462 0.05468 0.05839 Eigenvalues --- 0.06365 0.06623 0.07200 0.07488 0.07827 Eigenvalues --- 0.08030 0.08210 0.08586 0.09082 0.09528 Eigenvalues --- 0.10296 0.11258 0.11690 0.12631 0.13464 Eigenvalues --- 0.14486 0.14648 0.15345 0.16340 0.18282 Eigenvalues --- 0.19530 0.20355 0.21832 0.24043 0.26848 Eigenvalues --- 0.27418 0.28958 0.30906 0.31328 0.31354 Eigenvalues --- 0.31376 0.31445 0.31457 0.35835 0.36661 Eigenvalues --- 0.36854 0.37226 0.37230 0.37230 0.37446 Eigenvalues --- 0.38030 0.38990 0.42712 RFO step: Lambda=-1.53474538D-01 EMin= 3.89554598D-03 Quartic linear search produced a step of 0.01910. Iteration 1 RMS(Cart)= 0.06024420 RMS(Int)= 0.00813732 Iteration 2 RMS(Cart)= 0.01022332 RMS(Int)= 0.00117043 Iteration 3 RMS(Cart)= 0.00004731 RMS(Int)= 0.00116989 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00116989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46645 0.07769 -0.00129 0.12291 0.12374 2.59020 R2 2.93525 0.02350 0.00022 0.03864 0.04001 2.97526 R3 2.05988 0.00304 -0.00027 0.00386 0.00359 2.06347 R4 2.58273 0.14652 -0.00463 0.31149 0.30767 2.89040 R5 1.96019 0.02874 -0.00072 0.04422 0.04351 2.00370 R6 3.02290 0.00495 -0.00319 -0.01120 -0.01477 3.00814 R7 1.99790 0.02825 -0.00067 0.04407 0.04340 2.04131 R8 3.53190 -0.01524 -0.00293 -0.06858 -0.07286 3.45903 R9 3.01011 0.00012 0.00150 -0.00987 -0.00801 3.00210 R10 2.00115 0.02911 -0.00064 0.04486 0.04422 2.04537 R11 2.47046 0.09182 -0.00320 0.14603 0.14258 2.61304 R12 2.99615 -0.01230 -0.00052 -0.02800 -0.02979 2.96636 R13 2.14462 0.00507 0.00048 0.01074 0.01122 2.15584 R14 2.76705 0.00134 0.00033 -0.00238 -0.00203 2.76502 R15 2.00734 0.01748 -0.00072 0.02823 0.02752 2.03486 R16 2.98424 -0.01735 -0.00157 -0.03599 -0.03658 2.94766 R17 2.08380 0.00328 0.00027 0.00310 0.00337 2.08717 R18 2.06359 -0.00036 0.00001 -0.00238 -0.00237 2.06121 R19 2.89575 0.03837 -0.00590 0.04818 0.04146 2.93721 R20 1.98045 0.01665 -0.00033 0.02324 0.02291 2.00336 R21 2.15756 -0.00186 0.00071 -0.00630 -0.00559 2.15197 R22 2.59736 0.02860 -0.00028 0.03985 0.03939 2.63675 R23 3.39425 -0.03783 -0.00365 -0.13679 -0.14111 3.25314 R24 2.04127 -0.00060 0.00013 -0.00213 -0.00199 2.03928 R25 2.14107 -0.01426 0.00072 -0.02199 -0.02128 2.11979 A1 2.07074 -0.00218 0.00096 0.00738 0.00512 2.07586 A2 2.15634 0.00716 0.00173 0.02540 0.02487 2.18121 A3 1.99403 0.00075 0.00019 0.00740 0.00481 1.99884 A4 1.75927 -0.02128 0.00086 -0.01879 -0.01759 1.74167 A5 2.10499 0.01480 0.00206 0.03007 0.03126 2.13626 A6 2.23646 0.00652 -0.00102 0.00911 0.00787 2.24433 A7 1.74976 -0.00604 0.00145 -0.00710 -0.00485 1.74491 A8 1.83026 0.00892 0.00060 0.04358 0.04490 1.87516 A9 1.72583 0.01534 -0.00016 0.03296 0.03131 1.75714 A10 1.90062 0.02296 0.00244 0.06973 0.06863 1.96925 A11 2.09363 -0.02069 0.00120 -0.04125 -0.03929 2.05435 A12 2.09306 -0.01483 -0.00442 -0.07363 -0.07788 2.01519 A13 1.60568 0.00557 -0.00043 0.01821 0.01733 1.62301 A14 1.94933 0.00306 -0.00238 -0.01525 -0.01781 1.93151 A15 2.20788 -0.00506 0.00107 -0.00284 -0.00161 2.20627 A16 2.14431 -0.00580 0.00187 -0.01092 -0.00839 2.13592 A17 1.74796 -0.00120 0.00226 0.00650 0.00853 1.75649 A18 1.82443 0.00160 -0.00091 0.00538 0.00414 1.82857 A19 1.97619 0.01648 0.00063 0.03603 0.03585 2.01204 A20 1.65356 0.00218 -0.00140 0.00334 0.00317 1.65673 A21 1.90726 -0.01692 -0.00081 -0.04498 -0.04608 1.86118 A22 2.01958 -0.01012 0.00002 -0.02740 -0.02763 1.99195 A23 2.10673 0.00183 0.00144 0.01696 0.01919 2.12593 A24 1.73581 0.00440 -0.00059 0.00746 0.00677 1.74258 A25 1.97336 0.01620 -0.00054 0.03455 0.03377 2.00714 A26 1.88007 -0.02067 -0.00053 -0.05616 -0.05726 1.82281 A27 1.51212 0.01592 0.00086 0.05208 0.05470 1.56682 A28 1.72451 0.02358 0.00001 0.06132 0.06097 1.78549 A29 1.86218 -0.02760 0.00180 -0.05301 -0.05125 1.81093 A30 2.49545 -0.00204 -0.00178 -0.02677 -0.02889 2.46657 A31 1.93130 -0.01108 0.00001 -0.02001 -0.02146 1.90984 A32 2.13027 0.00002 0.00166 -0.00074 0.00102 2.13129 A33 1.64183 0.01583 -0.00064 0.03938 0.03993 1.68176 A34 1.89228 0.00166 -0.00011 -0.00206 -0.00174 1.89054 A35 1.88379 0.01321 -0.00044 0.03391 0.03252 1.91630 A36 1.96214 -0.01671 -0.00070 -0.04201 -0.04225 1.91989 A37 2.08532 -0.00439 0.00187 -0.00498 -0.00478 2.08054 A38 2.28458 -0.01999 -0.00313 -0.06167 -0.06458 2.22000 A39 1.28639 0.01359 0.00224 0.06548 0.06967 1.35606 A40 1.89153 0.02241 0.00096 0.05376 0.05373 1.94525 A41 1.98653 -0.00987 -0.00073 -0.02428 -0.02508 1.96144 A42 1.70198 -0.00528 -0.00108 -0.01494 -0.01302 1.68895 A43 1.69995 0.02752 -0.00140 0.05139 0.04997 1.74993 A44 1.79695 -0.00184 -0.00175 -0.00601 -0.00869 1.78826 A45 1.86956 -0.00526 0.00360 0.00905 0.01246 1.88203 A46 2.02672 0.00319 0.00095 0.01764 0.01897 2.04569 A47 2.07704 -0.00905 0.00075 -0.01715 -0.01816 2.05888 A48 1.35323 0.02523 0.00191 0.08751 0.09055 1.44378 A49 2.05131 -0.00043 0.00089 0.00864 0.01018 2.06149 A50 3.89628 -0.00207 0.00455 0.02669 0.03143 3.92772 A51 4.09034 0.01240 0.00826 0.12334 0.13250 4.22283 D1 -0.85579 0.01862 0.00387 0.09807 0.10150 -0.75429 D2 1.71843 0.01910 0.00544 0.12612 0.13170 1.85014 D3 2.67886 0.00119 -0.00191 -0.02536 -0.02856 2.65031 D4 -1.03010 0.00168 -0.00034 0.00269 0.00164 -1.02845 D5 0.20312 -0.00199 -0.00568 -0.08216 -0.08919 0.11393 D6 -1.68367 -0.02624 -0.00511 -0.14030 -0.14447 -1.82814 D7 2.06581 -0.02417 -0.00334 -0.11535 -0.11747 1.94834 D8 2.98703 0.01536 0.00016 0.03415 0.03214 3.01917 D9 1.10024 -0.00889 0.00072 -0.02399 -0.02314 1.07710 D10 -1.43347 -0.00682 0.00249 0.00096 0.00386 -1.42960 D11 1.66352 -0.02112 0.00032 -0.06826 -0.06806 1.59547 D12 -2.64980 0.00422 0.00349 0.01786 0.02012 -2.62968 D13 -0.47994 -0.00221 -0.00128 -0.03279 -0.03469 -0.51463 D14 -0.84937 -0.02432 -0.00334 -0.10800 -0.11108 -0.96045 D15 1.12049 0.00102 -0.00018 -0.02187 -0.02290 1.09759 D16 -2.99283 -0.00541 -0.00495 -0.07253 -0.07772 -3.07055 D17 -1.58487 0.00616 -0.00032 0.02636 0.02675 -1.55812 D18 0.62712 0.00356 0.00068 0.01835 0.02014 0.64726 D19 2.87979 0.00450 -0.00298 0.00472 0.00288 2.88268 D20 2.78324 -0.00832 -0.00200 -0.04062 -0.04508 2.73816 D21 -1.28794 -0.01092 -0.00100 -0.04862 -0.05169 -1.33964 D22 0.96472 -0.00998 -0.00467 -0.06226 -0.06895 0.89578 D23 0.27532 0.01330 0.00070 0.04670 0.04713 0.32244 D24 2.48731 0.01070 0.00170 0.03870 0.04051 2.52783 D25 -1.54320 0.01164 -0.00196 0.02506 0.02326 -1.51994 D26 1.05739 -0.00958 0.00143 -0.03375 -0.03286 1.02453 D27 -1.83346 -0.00170 0.00346 0.03120 0.03291 -1.80055 D28 2.95190 -0.01369 0.00113 -0.02857 -0.02600 2.92590 D29 -0.81603 -0.00522 -0.00055 -0.03253 -0.03296 -0.84899 D30 2.57630 0.00266 0.00148 0.03241 0.03282 2.60912 D31 1.07848 -0.00933 -0.00085 -0.02736 -0.02610 1.05238 D32 3.02836 0.00582 -0.00026 0.01202 0.00874 3.03710 D33 0.13750 0.01370 0.00177 0.07697 0.07451 0.21202 D34 -1.36032 0.00171 -0.00056 0.01719 0.01560 -1.34472 D35 0.79221 0.01267 -0.00283 0.00619 0.00308 0.79529 D36 -1.31303 0.01727 -0.00233 0.02306 0.02028 -1.29275 D37 -3.08890 0.01440 -0.00093 0.02090 0.01908 -3.06982 D38 -1.25969 0.00687 -0.00036 0.01573 0.01559 -1.24410 D39 2.91826 0.01148 0.00014 0.03261 0.03279 2.95105 D40 1.14239 0.00861 0.00153 0.03044 0.03159 1.17398 D41 3.02023 0.00864 -0.00149 0.00905 0.00771 3.02794 D42 0.91500 0.01324 -0.00099 0.02592 0.02491 0.93991 D43 -0.86087 0.01037 0.00040 0.02376 0.02371 -0.83716 D44 2.20192 0.01164 0.00228 0.05886 0.06128 2.26320 D45 0.45362 0.00703 0.00094 0.03129 0.03279 0.48642 D46 -1.78062 0.01339 -0.00176 0.03815 0.03636 -1.74427 D47 -0.24402 0.01073 0.00470 0.07934 0.08341 -0.16061 D48 1.73909 0.00541 0.00389 0.06006 0.06443 1.80352 D49 -1.87603 -0.00034 0.00306 0.03254 0.03473 -1.84130 D50 1.63830 0.01797 0.00336 0.09017 0.09295 1.73125 D51 -2.66177 0.01265 0.00256 0.07088 0.07397 -2.58780 D52 0.00629 0.00690 0.00173 0.04337 0.04427 0.05056 D53 -2.55273 0.01635 0.00378 0.08999 0.09314 -2.45959 D54 -0.56961 0.01102 0.00298 0.07071 0.07416 -0.49546 D55 2.09845 0.00527 0.00215 0.04319 0.04446 2.14291 D56 0.80973 -0.00218 -0.00409 -0.03498 -0.03733 0.77241 D57 -3.13609 0.00601 -0.00257 -0.01264 -0.01466 3.13244 D58 -0.90863 -0.00248 -0.00210 -0.03150 -0.03301 -0.94164 D59 1.00390 -0.00979 -0.00076 -0.02949 -0.02881 0.97509 D60 -3.02112 -0.01961 0.00059 -0.05582 -0.05398 -3.07511 D61 -0.93164 -0.02859 0.00000 -0.07904 -0.07627 -1.00791 D62 2.97763 0.01018 -0.00108 0.01893 0.01735 2.99497 D63 -1.04740 0.00036 0.00027 -0.00739 -0.00783 -1.05523 D64 1.04208 -0.00862 -0.00032 -0.03062 -0.03011 1.01197 D65 -1.00970 0.00469 0.00000 0.00911 0.00896 -1.00075 D66 1.24846 -0.00513 0.00135 -0.01721 -0.01622 1.23224 D67 -2.94524 -0.01411 0.00076 -0.04044 -0.03850 -2.98375 D68 -0.00285 -0.00281 0.00018 0.00763 0.00940 0.00655 D69 2.93980 -0.01401 -0.00180 -0.05786 -0.06131 2.87849 D70 -1.47070 -0.01243 -0.00288 -0.05710 -0.05974 -1.53044 D71 -1.97941 0.00016 0.00053 0.00669 0.00826 -1.97114 D72 0.96325 -0.01103 -0.00144 -0.05880 -0.06245 0.90080 D73 2.83593 -0.00945 -0.00252 -0.05804 -0.06088 2.77505 D74 2.21766 -0.00047 0.00144 0.01238 0.01547 2.23313 D75 -1.12287 -0.01166 -0.00053 -0.05311 -0.05524 -1.17811 D76 0.74981 -0.01008 -0.00161 -0.05234 -0.05367 0.69614 D77 -0.46751 0.00255 0.00194 0.02768 0.03170 -0.43581 D78 1.72534 -0.00985 -0.00631 -0.09566 -0.10079 1.62455 D79 -1.95070 -0.02189 -0.00213 -0.07527 -0.07604 -2.02673 D80 -0.01750 -0.00781 -0.00200 -0.04297 -0.04491 -0.06241 D81 2.02178 -0.01095 -0.00176 -0.04140 -0.04045 1.98134 Item Value Threshold Converged? Maximum Force 0.146516 0.000450 NO RMS Force 0.020229 0.000300 NO Maximum Displacement 0.241767 0.001800 NO RMS Displacement 0.066538 0.001200 NO Predicted change in Energy=-1.132492D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.481413 -0.947910 0.344987 2 6 0 -4.173776 -0.571756 0.179639 3 6 0 -4.372934 0.888569 -0.229332 4 6 0 -4.304051 1.586938 1.199473 5 6 0 -5.866921 1.435761 1.441075 6 6 0 -6.466153 0.027614 1.091650 7 1 0 -3.546504 1.161109 -0.869330 8 1 0 -3.384095 -0.998764 0.743843 9 1 0 -5.862319 -1.962668 0.212668 10 1 0 -3.570475 1.099007 1.828201 11 1 0 -6.159311 2.261457 0.710177 12 1 0 -6.595533 -0.414568 2.064910 13 6 0 -7.229732 0.271072 -0.246544 14 1 0 -7.565003 -0.696883 -0.659507 15 1 0 -8.054759 0.980490 -0.322597 16 6 0 -6.005658 0.790966 -1.051040 17 1 0 -6.199909 0.794914 -2.093217 18 1 0 -5.857765 1.914404 -0.937794 19 8 0 -6.161905 2.106715 2.707456 20 8 0 -4.137090 2.937300 1.445797 21 6 0 -5.413678 3.273943 2.550565 22 1 0 -5.920005 4.132871 2.137746 23 1 0 -4.562192 3.452118 3.258760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370674 0.000000 3 C 2.220635 1.529532 0.000000 4 C 2.922632 2.391023 1.591838 0.000000 5 C 2.651776 2.913432 2.306876 1.588644 0.000000 6 C 1.574442 2.538898 2.620650 2.667921 1.569731 7 H 3.109082 2.120524 1.080213 2.243915 3.285991 8 H 2.135512 1.060310 2.342412 2.782044 3.546473 9 H 1.091939 2.187900 3.247027 4.000210 3.613630 10 H 3.168829 2.423464 2.218483 1.082363 2.353069 11 H 3.300446 3.500131 2.441033 2.033808 1.140822 12 H 2.117511 3.073087 3.449878 3.163210 2.084170 13 C 2.211887 3.198571 2.922823 3.518817 2.462075 14 H 2.326665 3.495747 3.589988 4.393797 3.441526 15 H 3.284282 4.209957 3.684154 4.092956 2.846831 16 C 2.290723 2.593718 1.830442 2.931526 2.577915 17 H 3.081965 3.337495 2.611643 3.881157 3.607323 18 H 3.159115 3.203977 1.938809 2.662550 2.426562 19 O 3.921105 4.185299 3.648153 2.448633 1.463187 20 O 4.256036 3.730681 2.656874 1.382762 2.290624 21 C 4.763738 4.684874 3.808015 2.429548 2.194381 22 H 5.405616 5.386744 4.303717 3.158075 2.786138 23 H 5.356798 5.081674 4.332942 2.790375 3.011974 6 7 8 9 10 6 C 0.000000 7 H 3.695214 0.000000 8 H 3.267033 2.700695 0.000000 9 H 2.257974 4.036298 2.711614 0.000000 10 H 3.174168 2.698352 2.368800 4.151668 0.000000 11 H 2.286859 3.245361 4.281588 4.263678 3.050137 12 H 1.076801 4.515429 3.521340 2.522898 3.390857 13 C 1.559836 3.840077 4.169205 2.659001 4.287214 14 H 2.190643 4.432211 4.420465 2.293912 5.036880 15 H 2.330608 4.544877 5.183613 3.708838 4.974815 16 C 2.320751 2.493483 3.646550 3.033151 3.783521 17 H 3.286793 2.944920 4.381210 3.610448 4.731164 18 H 2.837033 2.431886 4.175344 4.044165 3.680665 19 O 2.650671 4.530772 4.606083 4.782634 2.916175 20 O 3.743826 2.977157 4.068457 5.339168 1.961277 21 C 3.711440 4.432390 5.063543 5.752315 2.941011 22 H 4.271502 4.848441 5.891305 6.392561 3.849732 23 H 4.477573 4.829231 5.246243 6.347354 2.926966 11 12 13 14 15 11 H 0.000000 12 H 3.030957 0.000000 13 C 2.454129 2.493017 0.000000 14 H 3.550181 2.905516 1.104483 0.000000 15 H 2.510025 3.126615 1.090747 1.779593 0.000000 16 C 2.299530 3.392700 1.554304 2.190560 2.182972 17 H 3.164082 4.348492 2.178335 2.478803 2.570992 18 H 1.710902 3.871001 2.249591 3.132240 2.465248 19 O 2.003266 2.637758 3.638125 4.600575 3.745998 20 O 2.255500 4.202650 4.420094 5.421272 4.722760 21 C 2.228928 3.903556 4.487661 5.540778 4.526621 22 H 2.365885 4.597917 4.723739 5.818691 4.532987 23 H 3.234770 4.528908 5.433413 6.448558 5.579703 16 17 18 19 20 16 C 0.000000 17 H 1.060133 0.000000 18 H 1.138776 1.644786 0.000000 19 O 3.985210 4.976819 3.662968 0.000000 20 O 3.785828 4.622733 3.112643 2.526170 0.000000 21 C 4.414427 5.322447 3.770173 1.395306 1.721486 22 H 4.619959 5.396420 3.792679 2.118583 2.255431 23 H 5.266849 6.195684 4.653401 2.161742 1.931989 21 22 23 21 C 0.000000 22 H 1.079141 0.000000 23 H 1.121746 1.887790 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 -1.927959 0.157124 -0.920145 2 6 0 -1.509131 1.451509 -0.753117 3 6 0 -0.669516 1.291575 0.515321 4 6 0 0.756007 1.003866 -0.132024 5 6 0 0.512296 -0.565381 -0.175123 6 6 0 -0.892306 -1.011041 -0.715990 7 1 0 -0.706037 2.230471 1.048238 8 1 0 -1.353457 2.108260 -1.570858 9 1 0 -2.857996 -0.141783 -1.408015 10 1 0 0.894385 1.593797 -1.028875 11 1 0 0.649282 -0.716610 0.947303 12 1 0 -0.659590 -1.341063 -1.714203 13 6 0 -1.658956 -1.458200 0.566735 14 1 0 -2.716815 -1.650549 0.314113 15 1 0 -1.304211 -2.272310 1.200066 16 6 0 -1.535627 -0.105036 1.321453 17 1 0 -2.205226 -0.056205 2.141900 18 1 0 -0.574568 -0.032868 1.928055 19 8 0 1.753115 -1.168833 -0.662083 20 8 0 1.976800 1.054939 0.515345 21 6 0 2.688153 -0.452810 0.086179 22 1 0 3.007924 -0.886121 1.021343 23 1 0 3.409230 0.206495 -0.464892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0263332 1.0348707 0.8881931 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 381.1528941091 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.006849 -0.013206 -0.004099 Ang= 1.77 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) = 0.160451595574 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0043 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 0.033064543 -0.033901162 0.051360295 2 6 -0.058025941 0.017701938 0.013648910 3 6 0.005903548 -0.036805235 -0.004672588 4 6 -0.038772122 -0.023799723 -0.020948820 5 6 0.006086273 -0.003329781 -0.008624953 6 6 0.024365193 0.024178396 -0.029797688 7 1 -0.007703681 0.011326395 -0.013916806 8 1 0.016565426 -0.007999852 -0.023691639 9 1 0.002672905 0.003609577 0.004981572 10 1 0.003431633 -0.011511456 0.006776712 11 1 -0.020007876 -0.007938680 -0.004925037 12 1 -0.030089217 -0.010619142 0.002553087 13 6 0.021766868 -0.004260582 0.008048162 14 1 -0.007691678 0.001483669 -0.001404007 15 1 -0.001740809 0.000374239 0.008937669 16 6 0.037011300 0.079097563 0.023527717 17 1 0.020284972 -0.022137875 -0.013027108 18 1 -0.023804043 0.002726841 -0.005845875 19 8 0.013728448 -0.010177033 -0.001828065 20 8 -0.046121900 0.028325250 0.018120492 21 6 0.075652680 0.008830609 -0.017398777 22 1 -0.002303548 -0.002939235 -0.004480477 23 1 -0.024272975 -0.002234722 0.012607224 ------------------------------------------------------------------- Cartesian Forces: Max 0.079097563 RMS 0.023741049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040143037 RMS 0.009838423 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= -1.03D-01 DEPred=-1.13D-01 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 7.02D-01 DXNew= 1.4270D+00 2.1051D+00 Trust test= 9.11D-01 RLast= 7.02D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00390 0.00604 0.00653 0.00756 0.01118 Eigenvalues --- 0.01169 0.01490 0.01696 0.02108 0.02292 Eigenvalues --- 0.02925 0.03160 0.03525 0.04296 0.04403 Eigenvalues --- 0.04732 0.05284 0.05450 0.05508 0.05993 Eigenvalues --- 0.06196 0.06691 0.06916 0.07535 0.07660 Eigenvalues --- 0.07815 0.08327 0.08506 0.09115 0.09636 Eigenvalues --- 0.10483 0.11408 0.11834 0.12127 0.13541 Eigenvalues --- 0.14172 0.14743 0.15647 0.16361 0.17732 Eigenvalues --- 0.19611 0.20274 0.22242 0.23402 0.25828 Eigenvalues --- 0.27400 0.28820 0.30853 0.31333 0.31342 Eigenvalues --- 0.31373 0.31443 0.31451 0.35809 0.36589 Eigenvalues --- 0.37191 0.37222 0.37229 0.37231 0.37940 Eigenvalues --- 0.38221 0.39212 0.58711 RFO step: Lambda=-1.44409369D-01 EMin= 3.89596737D-03 Quartic linear search produced a step of 0.99667. Iteration 1 RMS(Cart)= 0.09412427 RMS(Int)= 0.01995473 Iteration 2 RMS(Cart)= 0.02255883 RMS(Int)= 0.00533234 Iteration 3 RMS(Cart)= 0.00027775 RMS(Int)= 0.00532848 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00532848 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00532848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59020 -0.02237 0.12333 -0.16928 -0.04007 2.55013 R2 2.97526 0.00173 0.03988 -0.01821 0.02338 2.99865 R3 2.06347 -0.00489 0.00358 -0.02209 -0.01851 2.04496 R4 2.89040 0.00450 0.30664 -0.14587 0.16432 3.05472 R5 2.00370 0.00295 0.04336 -0.02319 0.02017 2.02387 R6 3.00814 -0.01417 -0.01472 -0.06615 -0.08172 2.92642 R7 2.04131 0.00521 0.04326 -0.01226 0.03100 2.07231 R8 3.45903 -0.03630 -0.07262 -0.21717 -0.29154 3.16749 R9 3.00210 -0.01964 -0.00798 -0.06424 -0.07153 2.93057 R10 2.04537 0.01145 0.04408 0.00800 0.05208 2.09745 R11 2.61304 0.02450 0.14211 -0.00858 0.13265 2.74570 R12 2.96636 -0.02167 -0.02969 -0.05600 -0.08885 2.87751 R13 2.15584 0.00254 0.01118 0.00490 0.01608 2.17192 R14 2.76502 -0.00436 -0.00202 -0.01079 -0.01355 2.75147 R15 2.03486 0.01028 0.02742 0.01395 0.04137 2.07623 R16 2.94766 -0.01033 -0.03646 -0.00904 -0.04505 2.90261 R17 2.08717 0.00156 0.00336 0.00619 0.00955 2.09672 R18 2.06121 0.00094 -0.00237 0.00630 0.00394 2.06515 R19 2.93721 0.01241 0.04132 0.02787 0.06703 3.00424 R20 2.00336 0.00901 0.02284 0.01210 0.03494 2.03830 R21 2.15197 -0.00098 -0.00557 0.00638 0.00081 2.15278 R22 2.63675 0.00946 0.03926 -0.00056 0.03803 2.67478 R23 3.25314 -0.04014 -0.14064 -0.21409 -0.35626 2.89688 R24 2.03928 0.00046 -0.00199 0.00313 0.00115 2.04043 R25 2.11979 -0.01082 -0.02121 -0.01423 -0.03544 2.08436 A1 2.07586 -0.00030 0.00511 0.00619 -0.00685 2.06900 A2 2.18121 0.00356 0.02479 0.01688 0.03276 2.21397 A3 1.99884 -0.00016 0.00479 0.00547 0.00136 2.00020 A4 1.74167 0.00666 -0.01753 0.08164 0.06309 1.80476 A5 2.13626 0.00177 0.03116 0.00035 0.02857 2.16482 A6 2.24433 -0.00475 0.00784 -0.04140 -0.03762 2.20671 A7 1.74491 -0.00633 -0.00484 -0.02040 -0.02508 1.71983 A8 1.87516 0.00538 0.04475 0.03109 0.08017 1.95533 A9 1.75714 0.01230 0.03121 0.05462 0.08473 1.84187 A10 1.96925 0.01194 0.06841 0.04699 0.10182 2.07108 A11 2.05435 -0.00743 -0.03915 -0.00907 -0.04592 2.00843 A12 2.01519 -0.01283 -0.07762 -0.08393 -0.16145 1.85374 A13 1.62301 0.00702 0.01727 0.02969 0.04474 1.66775 A14 1.93151 0.00070 -0.01775 -0.01441 -0.03105 1.90046 A15 2.20627 -0.00404 -0.00160 -0.00088 -0.00316 2.20311 A16 2.13592 -0.00403 -0.00836 -0.01285 -0.01875 2.11717 A17 1.75649 -0.00355 0.00850 -0.01606 -0.00756 1.74893 A18 1.82857 0.00258 0.00412 0.01253 0.01596 1.84452 A19 2.01204 -0.00305 0.03573 -0.03277 0.00114 2.01318 A20 1.65673 0.00910 0.00316 0.04107 0.04689 1.70363 A21 1.86118 -0.00562 -0.04592 -0.02279 -0.06816 1.79303 A22 1.99195 -0.00694 -0.02754 -0.03029 -0.05805 1.93390 A23 2.12593 0.00610 0.01913 0.04053 0.06047 2.18640 A24 1.74258 0.00152 0.00674 0.00892 0.01723 1.75981 A25 2.00714 0.00149 0.03366 -0.01186 0.02066 2.02780 A26 1.82281 -0.00731 -0.05707 -0.01611 -0.07029 1.75252 A27 1.56682 0.01065 0.05452 0.04235 0.09886 1.66568 A28 1.78549 0.01270 0.06077 0.04851 0.10478 1.89026 A29 1.81093 -0.01274 -0.05108 -0.03138 -0.08030 1.73063 A30 2.46657 -0.00431 -0.02879 -0.03640 -0.06509 2.40147 A31 1.90984 -0.00363 -0.02139 0.00162 -0.02490 1.88493 A32 2.13129 -0.00249 0.00101 -0.01914 -0.01712 2.11417 A33 1.68176 0.00656 0.03980 0.01860 0.06013 1.74188 A34 1.89054 0.00014 -0.00174 -0.00965 -0.01074 1.87980 A35 1.91630 0.00332 0.03241 0.01715 0.04421 1.96051 A36 1.91989 -0.00267 -0.04211 -0.00161 -0.03908 1.88081 A37 2.08054 -0.00828 -0.00476 -0.02198 -0.03587 2.04467 A38 2.22000 -0.01352 -0.06436 -0.07657 -0.13877 2.08123 A39 1.35606 0.01853 0.06944 0.12125 0.20050 1.55656 A40 1.94525 0.01759 0.05355 0.06413 0.10235 2.04760 A41 1.96144 -0.00733 -0.02500 -0.02913 -0.05283 1.90861 A42 1.68895 -0.00347 -0.01298 -0.00760 -0.00245 1.68651 A43 1.74993 0.00809 0.04981 -0.00181 0.04679 1.79671 A44 1.78826 0.00620 -0.00866 0.03399 0.02308 1.81134 A45 1.88203 -0.00533 0.01242 0.01073 0.02127 1.90330 A46 2.04569 -0.00038 0.01891 -0.02186 -0.00086 2.04483 A47 2.05888 -0.01136 -0.01810 -0.04514 -0.07198 1.98690 A48 1.44378 0.02550 0.09025 0.13714 0.23283 1.67660 A49 2.06149 0.00195 0.01014 0.01327 0.02625 2.08775 A50 3.92772 -0.00571 0.03133 -0.01114 0.02041 3.94813 A51 4.22283 0.00440 0.13206 0.04877 0.18345 4.40628 D1 -0.75429 0.01007 0.10117 0.09419 0.19636 -0.55793 D2 1.85014 0.01402 0.13126 0.14358 0.27731 2.12745 D3 2.65031 -0.00456 -0.02846 -0.04160 -0.07156 2.57875 D4 -1.02845 -0.00061 0.00164 0.00779 0.00939 -1.01906 D5 0.11393 -0.01187 -0.08889 -0.14097 -0.23118 -0.11724 D6 -1.82814 -0.02333 -0.14399 -0.18381 -0.32240 -2.15054 D7 1.94834 -0.02069 -0.11708 -0.15684 -0.26789 1.68045 D8 3.01917 0.00184 0.03203 -0.01725 0.00950 3.02868 D9 1.07710 -0.00963 -0.02306 -0.06009 -0.08172 0.99538 D10 -1.42960 -0.00699 0.00385 -0.03312 -0.02721 -1.45682 D11 1.59547 -0.01058 -0.06783 -0.05283 -0.12343 1.47204 D12 -2.62968 0.00180 0.02006 0.00154 0.01301 -2.61667 D13 -0.51463 -0.00451 -0.03458 -0.05389 -0.09222 -0.60685 D14 -0.96045 -0.01824 -0.11071 -0.12990 -0.23809 -1.19854 D15 1.09759 -0.00586 -0.02282 -0.07552 -0.10166 0.99593 D16 -3.07055 -0.01216 -0.07746 -0.13095 -0.20688 3.00575 D17 -1.55812 0.00116 0.02666 0.00166 0.03005 -1.52807 D18 0.64726 0.00044 0.02007 -0.00265 0.02039 0.66765 D19 2.88268 0.00124 0.00287 -0.00089 0.00537 2.88804 D20 2.73816 -0.00614 -0.04493 -0.04087 -0.09414 2.64402 D21 -1.33964 -0.00686 -0.05152 -0.04517 -0.10381 -1.44345 D22 0.89578 -0.00606 -0.06872 -0.04342 -0.11883 0.77695 D23 0.32244 0.00924 0.04697 0.05069 0.09843 0.42087 D24 2.52783 0.00852 0.04038 0.04638 0.08876 2.61659 D25 -1.51994 0.00933 0.02318 0.04814 0.07374 -1.44620 D26 1.02453 -0.01230 -0.03275 -0.07243 -0.10467 0.91987 D27 -1.80055 0.00197 0.03280 0.05785 0.07736 -1.72319 D28 2.92590 -0.01081 -0.02591 -0.04238 -0.06138 2.86452 D29 -0.84899 -0.00959 -0.03285 -0.07822 -0.10683 -0.95581 D30 2.60912 0.00468 0.03271 0.05206 0.07520 2.68432 D31 1.05238 -0.00811 -0.02601 -0.04817 -0.06354 0.98884 D32 3.03710 -0.00388 0.00871 -0.03821 -0.03862 2.99848 D33 0.21202 0.01039 0.07427 0.09206 0.14340 0.35542 D34 -1.34472 -0.00239 0.01555 -0.00817 0.00466 -1.34006 D35 0.79529 0.00688 0.00307 0.00439 0.00832 0.80361 D36 -1.29275 0.01070 0.02022 0.02742 0.04779 -1.24496 D37 -3.06982 0.00700 0.01902 0.00816 0.02760 -3.04222 D38 -1.24410 0.00236 0.01554 0.00530 0.02152 -1.22258 D39 2.95105 0.00618 0.03268 0.02833 0.06098 3.01204 D40 1.17398 0.00248 0.03149 0.00907 0.04079 1.21478 D41 3.02794 0.00388 0.00768 0.00834 0.01631 3.04425 D42 0.93991 0.00770 0.02483 0.03137 0.05578 0.99568 D43 -0.83716 0.00400 0.02363 0.01212 0.03559 -0.80158 D44 2.26320 0.00890 0.06108 0.05124 0.11199 2.37518 D45 0.48642 0.00406 0.03269 0.02598 0.06131 0.54773 D46 -1.74427 0.00916 0.03624 0.04258 0.07905 -1.66521 D47 -0.16061 0.00494 0.08313 0.06431 0.14513 -0.01548 D48 1.80352 0.00448 0.06422 0.06902 0.13596 1.93948 D49 -1.84130 -0.00135 0.03462 0.03501 0.06772 -1.77358 D50 1.73125 0.01010 0.09264 0.07636 0.16753 1.89878 D51 -2.58780 0.00965 0.07373 0.08107 0.15835 -2.42945 D52 0.05056 0.00381 0.04412 0.04706 0.09011 0.14068 D53 -2.45959 0.01091 0.09283 0.09535 0.18691 -2.27268 D54 -0.49546 0.01045 0.07391 0.10006 0.17773 -0.31772 D55 2.14291 0.00462 0.04431 0.06605 0.10949 2.25240 D56 0.77241 0.00096 -0.03720 -0.02177 -0.05383 0.71858 D57 3.13244 -0.00409 -0.01461 -0.05784 -0.07131 3.06112 D58 -0.94164 -0.00801 -0.03290 -0.06351 -0.09305 -1.03470 D59 0.97509 0.00071 -0.02871 0.00564 -0.01771 0.95738 D60 -3.07511 -0.00530 -0.05380 -0.02508 -0.07364 3.13444 D61 -1.00791 -0.00477 -0.07602 -0.02166 -0.08522 -1.09313 D62 2.99497 0.00367 0.01729 0.00122 0.01607 3.01104 D63 -1.05523 -0.00233 -0.00780 -0.02950 -0.03986 -1.09508 D64 1.01197 -0.00181 -0.03001 -0.02608 -0.05144 0.96053 D65 -1.00075 0.00087 0.00893 -0.00535 0.00465 -0.99609 D66 1.23224 -0.00513 -0.01616 -0.03607 -0.05127 1.18097 D67 -2.98375 -0.00461 -0.03838 -0.03265 -0.06286 -3.04661 D68 0.00655 0.00564 0.00937 0.05869 0.07388 0.08043 D69 2.87849 -0.01115 -0.06111 -0.07426 -0.14527 2.73323 D70 -1.53044 -0.00955 -0.05954 -0.06364 -0.12385 -1.65429 D71 -1.97114 0.00582 0.00823 0.04399 0.05838 -1.91277 D72 0.90080 -0.01097 -0.06224 -0.08897 -0.16077 0.74003 D73 2.77505 -0.00937 -0.06067 -0.07835 -0.13936 2.63569 D74 2.23313 0.00525 0.01542 0.04625 0.06949 2.30263 D75 -1.17811 -0.01154 -0.05506 -0.08671 -0.14966 -1.32777 D76 0.69614 -0.00994 -0.05349 -0.07609 -0.12824 0.56790 D77 -0.43581 0.00170 0.03160 0.02148 0.05979 -0.37602 D78 1.62455 -0.00270 -0.10046 -0.02729 -0.12366 1.50089 D79 -2.02673 -0.02175 -0.07578 -0.13111 -0.19842 -2.22515 D80 -0.06241 -0.00244 -0.04476 -0.02697 -0.07203 -0.13445 D81 1.98134 -0.00694 -0.04031 -0.03358 -0.05943 1.92190 Item Value Threshold Converged? Maximum Force 0.040143 0.000450 NO RMS Force 0.009838 0.000300 NO Maximum Displacement 0.465771 0.001800 NO RMS Displacement 0.104034 0.001200 NO Predicted change in Energy=-1.082911D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.443441 -1.048649 0.524300 2 6 0 -4.200354 -0.626170 0.212353 3 6 0 -4.429732 0.906593 -0.247057 4 6 0 -4.406446 1.571684 1.151246 5 6 0 -5.920039 1.384061 1.431948 6 6 0 -6.475263 0.001923 1.115595 7 1 0 -3.693524 1.226693 -0.994120 8 1 0 -3.304690 -1.037282 0.631616 9 1 0 -5.835522 -2.050990 0.411954 10 1 0 -3.637677 1.069891 1.775043 11 1 0 -6.311485 2.162582 0.682524 12 1 0 -6.738183 -0.489344 2.062513 13 6 0 -7.152823 0.312200 -0.227507 14 1 0 -7.499799 -0.646160 -0.665940 15 1 0 -7.978184 1.025523 -0.292512 16 6 0 -5.917818 0.926093 -1.018254 17 1 0 -5.953434 0.891792 -2.095741 18 1 0 -5.934471 2.061115 -0.922172 19 8 0 -6.104225 2.096816 2.688146 20 8 0 -4.268068 2.992012 1.424393 21 6 0 -5.314665 3.258341 2.512361 22 1 0 -5.778391 4.099555 2.019234 23 1 0 -4.592949 3.434419 3.327663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349469 0.000000 3 C 2.333574 1.616488 0.000000 4 C 2.886964 2.398866 1.548593 0.000000 5 C 2.639895 2.913033 2.295223 1.550793 0.000000 6 C 1.586817 2.526966 2.619054 2.597195 1.522714 7 H 3.247305 2.268381 1.096618 2.286892 3.296656 8 H 2.141472 1.070985 2.411729 2.879338 3.652873 9 H 1.082144 2.178010 3.340335 3.963909 3.584286 10 H 3.051779 2.373864 2.177821 1.109921 2.329290 11 H 3.330247 3.529175 2.445940 2.048910 1.149331 12 H 2.086931 3.143628 3.551296 3.242721 2.139303 13 C 2.310652 3.129072 2.787276 3.321121 2.328612 14 H 2.409830 3.414401 3.465807 4.217799 3.319424 15 H 3.375544 4.153912 3.550736 3.891020 2.708925 16 C 2.550316 2.621755 1.676164 2.721720 2.492634 17 H 3.300004 3.271819 2.395730 3.660376 3.562027 18 H 3.464683 3.393496 2.013192 2.621730 2.449591 19 O 3.874638 4.143541 3.582733 2.349527 1.456015 20 O 4.303326 3.816395 2.677472 1.452959 2.305336 21 C 4.745433 4.649856 3.732052 2.349959 2.246486 22 H 5.371315 5.299764 4.141251 3.004291 2.781884 23 H 5.355378 5.132998 4.381228 2.870776 3.091742 6 7 8 9 10 6 C 0.000000 7 H 3.699869 0.000000 8 H 3.371456 2.814213 0.000000 9 H 2.262483 4.160337 2.735135 0.000000 10 H 3.102793 2.774161 2.420431 4.053200 0.000000 11 H 2.209711 3.246651 4.391189 4.248993 3.088174 12 H 1.098692 4.643031 3.759865 2.444971 3.482383 13 C 1.535995 3.659336 4.167412 2.780083 4.115890 14 H 2.154891 4.254763 4.408579 2.430066 4.880494 15 H 2.299846 4.346382 5.191409 3.814736 4.807988 16 C 2.391264 2.244644 3.661332 3.303830 3.608632 17 H 3.372959 2.536320 4.263291 3.868127 4.514136 18 H 2.947070 2.392338 4.350871 4.324245 3.678689 19 O 2.645593 4.486388 4.678599 4.738940 2.823507 20 O 3.729303 3.048879 4.218034 5.377157 2.053021 21 C 3.728566 4.364757 5.101920 5.733411 2.853987 22 H 4.253561 4.656212 5.867860 6.357343 3.717680 23 H 4.496485 4.935669 5.378140 6.335223 2.985659 11 12 13 14 15 11 H 0.000000 12 H 3.019794 0.000000 13 C 2.227088 2.461421 0.000000 14 H 3.334589 2.837095 1.109536 0.000000 15 H 2.240867 3.062445 1.092830 1.778434 0.000000 16 C 2.139281 3.488207 1.589774 2.258045 2.186709 17 H 3.076015 4.451343 2.294506 2.607848 2.714615 18 H 1.651510 4.007386 2.241795 3.137714 2.376066 19 O 2.017375 2.735241 3.575674 4.552081 3.680178 20 O 2.326774 4.316076 4.269892 5.296213 4.536497 21 C 2.354282 4.034094 4.423285 5.488310 4.466220 22 H 2.413057 4.688397 4.613129 5.717973 4.430906 23 H 3.401131 4.647424 5.379632 6.407009 5.510740 16 17 18 19 20 16 C 0.000000 17 H 1.078622 0.000000 18 H 1.139203 1.656786 0.000000 19 O 3.891367 4.935625 3.614483 0.000000 20 O 3.599475 4.432012 3.024870 2.402065 0.000000 21 C 4.274156 5.219501 3.689652 1.415431 1.532961 22 H 4.395069 5.220479 3.582104 2.136486 1.965085 23 H 5.189794 6.142409 4.663340 2.117101 1.980835 21 22 23 21 C 0.000000 22 H 1.079748 0.000000 23 H 1.102993 1.886707 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 -1.935218 0.059208 -1.055899 2 6 0 -1.590711 1.345766 -0.838759 3 6 0 -0.678962 1.269794 0.493898 4 6 0 0.674608 0.921773 -0.173087 5 6 0 0.456394 -0.613560 -0.163361 6 6 0 -0.913049 -1.080357 -0.638107 7 1 0 -0.749904 2.185160 1.093601 8 1 0 -1.532213 2.088668 -1.607968 9 1 0 -2.857910 -0.300892 -1.491792 10 1 0 0.761664 1.485886 -1.124991 11 1 0 0.573649 -0.776806 0.968259 12 1 0 -0.787356 -1.596668 -1.599746 13 6 0 -1.560823 -1.364146 0.725394 14 1 0 -2.633253 -1.591825 0.554727 15 1 0 -1.160245 -2.131473 1.392495 16 6 0 -1.346949 0.047000 1.425614 17 1 0 -2.012944 0.304468 2.234060 18 1 0 -0.391687 0.019879 2.045713 19 8 0 1.732201 -1.122094 -0.646775 20 8 0 1.984493 0.999603 0.450800 21 6 0 2.673471 -0.299210 0.016791 22 1 0 2.979955 -0.600699 1.007260 23 1 0 3.404122 0.176619 -0.658730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0509010 1.0381424 0.9283510 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 383.0210535852 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999331 0.032479 -0.015094 -0.007449 Ang= 4.19 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) = 0.601998820467E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 0.009326798 -0.003200214 0.026508131 2 6 -0.037601098 0.045423999 0.004722525 3 6 0.003446578 -0.052257397 -0.018023194 4 6 -0.003507284 -0.006218565 -0.009499308 5 6 0.012241215 0.023385556 0.011442232 6 6 0.023186371 -0.009810402 -0.013183127 7 1 0.000833071 0.000808788 0.005005555 8 1 0.007281168 -0.002595991 -0.026104415 9 1 0.003940148 -0.000563442 0.010155925 10 1 -0.004014083 0.003565662 0.003506682 11 1 -0.015234237 0.001115552 0.006915315 12 1 -0.026230312 0.000968055 -0.005320542 13 6 0.016894780 -0.011838202 -0.020012156 14 1 -0.002330121 0.005352502 -0.005148604 15 1 -0.002853696 -0.001161789 0.007910725 16 6 0.023046932 0.045983771 0.022806018 17 1 0.007766467 -0.021339080 -0.000465115 18 1 -0.017789167 -0.001062713 -0.005757915 19 8 -0.003146527 -0.010507575 0.008553745 20 8 -0.011657317 -0.019529208 -0.002282550 21 6 0.048425327 0.007434497 -0.020672917 22 1 -0.015808533 0.006379722 0.007648485 23 1 -0.016216480 -0.000333527 0.011294501 ------------------------------------------------------------------- Cartesian Forces: Max 0.052257397 RMS 0.017170967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037393571 RMS 0.006833224 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= -1.00D-01 DEPred=-1.08D-01 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.29D+00 DXNew= 2.4000D+00 3.8707D+00 Trust test= 9.26D-01 RLast= 1.29D+00 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00399 0.00552 0.00601 0.00731 0.01084 Eigenvalues --- 0.01159 0.01625 0.01907 0.02191 0.02483 Eigenvalues --- 0.02973 0.03422 0.03578 0.04350 0.04490 Eigenvalues --- 0.04764 0.05307 0.05386 0.05540 0.05860 Eigenvalues --- 0.06337 0.06572 0.06975 0.07323 0.07843 Eigenvalues --- 0.08192 0.08383 0.08671 0.09094 0.10278 Eigenvalues --- 0.10760 0.11441 0.12356 0.12825 0.13324 Eigenvalues --- 0.13803 0.14862 0.15965 0.16883 0.17897 Eigenvalues --- 0.19343 0.20303 0.22064 0.23672 0.26717 Eigenvalues --- 0.27367 0.29884 0.30798 0.31334 0.31337 Eigenvalues --- 0.31402 0.31444 0.31450 0.35649 0.36461 Eigenvalues --- 0.37173 0.37220 0.37229 0.37366 0.37835 Eigenvalues --- 0.38282 0.39094 0.56254 RFO step: Lambda=-5.47928274D-02 EMin= 3.99353463D-03 Quartic linear search produced a step of 0.40348. Iteration 1 RMS(Cart)= 0.07920943 RMS(Int)= 0.01056105 Iteration 2 RMS(Cart)= 0.00890683 RMS(Int)= 0.00465632 Iteration 3 RMS(Cart)= 0.00014269 RMS(Int)= 0.00465455 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00465455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55013 -0.01039 -0.01617 0.03924 0.02608 2.57620 R2 2.99865 -0.01050 0.00944 -0.02864 -0.02015 2.97850 R3 2.04496 -0.00196 -0.00747 0.00194 -0.00553 2.03943 R4 3.05472 -0.03739 0.06630 -0.10408 -0.03522 3.01950 R5 2.02387 -0.00313 0.00814 -0.00225 0.00589 2.02975 R6 2.92642 0.00380 -0.03297 0.04907 0.01726 2.94367 R7 2.07231 -0.00261 0.01251 -0.00476 0.00775 2.08006 R8 3.16749 -0.01857 -0.11763 -0.07499 -0.19304 2.97445 R9 2.93057 -0.00336 -0.02886 0.02673 -0.00293 2.92765 R10 2.09745 -0.00242 0.02101 -0.01206 0.00895 2.10639 R11 2.74570 -0.00911 0.05352 -0.03393 0.01994 2.76563 R12 2.87751 0.00769 -0.03585 0.04946 0.01202 2.88954 R13 2.17192 0.00144 0.00649 0.00405 0.01053 2.18246 R14 2.75147 -0.00056 -0.00547 0.00474 -0.00039 2.75108 R15 2.07623 0.00126 0.01669 -0.00432 0.01237 2.08860 R16 2.90261 0.00535 -0.01818 0.02649 0.00816 2.91077 R17 2.09672 -0.00186 0.00385 -0.00560 -0.00175 2.09497 R18 2.06515 0.00093 0.00159 0.00076 0.00235 2.06750 R19 3.00424 -0.00257 0.02704 -0.03864 -0.01305 2.99118 R20 2.03830 0.00089 0.01410 -0.00334 0.01076 2.04906 R21 2.15278 -0.00128 0.00033 -0.00178 -0.00146 2.15132 R22 2.67478 0.00816 0.01534 0.02038 0.03484 2.70962 R23 2.89688 -0.00120 -0.14374 0.08158 -0.06306 2.83381 R24 2.04043 0.00827 0.00046 0.02208 0.02254 2.06297 R25 2.08436 -0.00232 -0.01430 0.00291 -0.01139 2.07297 A1 2.06900 -0.00170 -0.00277 0.00295 -0.01413 2.05487 A2 2.21397 0.00087 0.01322 -0.00187 0.00759 2.22157 A3 2.00020 0.00081 0.00055 -0.00131 -0.00534 1.99486 A4 1.80476 0.01064 0.02546 0.04306 0.06500 1.86977 A5 2.16482 0.00179 0.01153 0.03063 0.04154 2.20637 A6 2.20671 -0.00953 -0.01518 -0.04293 -0.06337 2.14333 A7 1.71983 -0.00364 -0.01012 -0.01185 -0.02264 1.69719 A8 1.95533 0.00070 0.03235 -0.01240 0.02206 1.97739 A9 1.84187 0.00227 0.03419 -0.00451 0.02937 1.87124 A10 2.07108 0.00188 0.04108 0.00533 0.04157 2.11264 A11 2.00843 0.00123 -0.01853 0.00597 -0.01084 1.99759 A12 1.85374 -0.00221 -0.06514 0.01289 -0.05244 1.80129 A13 1.66775 0.00548 0.01805 0.02471 0.04237 1.71012 A14 1.90046 -0.00035 -0.01253 0.00806 -0.00314 1.89732 A15 2.20311 -0.00016 -0.00127 0.00605 0.00403 2.20715 A16 2.11717 -0.00113 -0.00756 -0.01347 -0.02199 2.09518 A17 1.74893 -0.00492 -0.00305 -0.01369 -0.01599 1.73294 A18 1.84452 0.00079 0.00644 -0.01238 -0.00674 1.83778 A19 2.01318 -0.01038 0.00046 -0.03532 -0.03745 1.97572 A20 1.70363 0.00643 0.01892 0.03783 0.05750 1.76113 A21 1.79303 0.00601 -0.02750 0.02114 -0.00474 1.78829 A22 1.93390 -0.00134 -0.02342 -0.00261 -0.02497 1.90894 A23 2.18640 0.00236 0.02440 -0.00342 0.02132 2.20772 A24 1.75981 -0.00094 0.00695 -0.00370 0.00352 1.76334 A25 2.02780 -0.00029 0.00834 -0.00309 0.00157 2.02937 A26 1.75252 0.00417 -0.02836 0.02790 0.00146 1.75398 A27 1.66568 -0.00437 0.03989 -0.03045 0.00982 1.67550 A28 1.89026 0.00034 0.04227 0.00583 0.04710 1.93736 A29 1.73063 0.00343 -0.03240 0.03773 0.00697 1.73760 A30 2.40147 -0.00394 -0.02626 -0.04404 -0.07101 2.33046 A31 1.88493 0.00305 -0.01005 0.02734 0.01561 1.90054 A32 2.11417 -0.00378 -0.00691 -0.03502 -0.04272 2.07145 A33 1.74188 -0.00011 0.02426 0.01590 0.04132 1.78320 A34 1.87980 -0.00105 -0.00434 -0.00696 -0.01119 1.86861 A35 1.96051 -0.00148 0.01784 -0.00767 0.00546 1.96597 A36 1.88081 0.00334 -0.01577 0.00719 -0.00498 1.87583 A37 2.04467 0.00051 -0.01447 0.01787 -0.00637 2.03830 A38 2.08123 -0.00614 -0.05599 -0.03563 -0.09293 1.98830 A39 1.55656 0.01484 0.08090 0.09460 0.18265 1.73921 A40 2.04760 0.00006 0.04129 -0.03235 -0.00626 2.04134 A41 1.90861 -0.00594 -0.02132 -0.02193 -0.04556 1.86305 A42 1.68651 0.00195 -0.00099 0.02908 0.04072 1.72723 A43 1.79671 -0.00456 0.01888 -0.01553 -0.00021 1.79650 A44 1.81134 0.00858 0.00931 0.01688 0.02430 1.83564 A45 1.90330 -0.00538 0.00858 -0.02192 -0.01132 1.89198 A46 2.04483 -0.00689 -0.00035 -0.08259 -0.09196 1.95287 A47 1.98690 -0.01081 -0.02904 -0.05951 -0.10286 1.88404 A48 1.67660 0.02008 0.09394 0.08083 0.17038 1.84699 A49 2.08775 -0.00015 0.01059 -0.03105 -0.04829 2.03946 A50 3.94813 -0.01228 0.00824 -0.10451 -0.10328 3.84485 A51 4.40628 -0.01267 0.07402 -0.22984 -0.14549 4.26079 D1 -0.55793 0.00472 0.07923 0.08596 0.16660 -0.39133 D2 2.12745 0.00804 0.11189 0.13434 0.25145 2.37889 D3 2.57875 -0.00224 -0.02887 0.02486 -0.00388 2.57487 D4 -1.01906 0.00108 0.00379 0.07324 0.08097 -0.93809 D5 -0.11724 -0.01274 -0.09327 -0.12962 -0.22050 -0.33774 D6 -2.15054 -0.01569 -0.13008 -0.15312 -0.27925 -2.42979 D7 1.68045 -0.01121 -0.10809 -0.10352 -0.20703 1.47342 D8 3.02868 -0.00661 0.00383 -0.07584 -0.07191 2.95677 D9 0.99538 -0.00957 -0.03297 -0.09934 -0.13066 0.86472 D10 -1.45682 -0.00508 -0.01098 -0.04974 -0.05844 -1.51526 D11 1.47204 -0.00412 -0.04980 -0.05751 -0.11050 1.36154 D12 -2.61667 -0.00378 0.00525 -0.06432 -0.06450 -2.68118 D13 -0.60685 -0.00474 -0.03721 -0.05778 -0.09875 -0.70561 D14 -1.19854 -0.01176 -0.09606 -0.13439 -0.22668 -1.42522 D15 0.99593 -0.01143 -0.04102 -0.14120 -0.18068 0.81525 D16 3.00575 -0.01239 -0.08347 -0.13466 -0.21493 2.79082 D17 -1.52807 -0.00312 0.01213 -0.01309 0.00103 -1.52704 D18 0.66765 -0.00182 0.00822 -0.01305 -0.00360 0.66404 D19 2.88804 -0.00113 0.00216 -0.01718 -0.01400 2.87404 D20 2.64402 -0.00228 -0.03799 0.00829 -0.03126 2.61276 D21 -1.44345 -0.00098 -0.04189 0.00833 -0.03589 -1.47934 D22 0.77695 -0.00029 -0.04795 0.00420 -0.04629 0.73065 D23 0.42087 -0.00211 0.03971 -0.02291 0.01864 0.43951 D24 2.61659 -0.00081 0.03581 -0.02286 0.01401 2.63060 D25 -1.44620 -0.00012 0.02975 -0.02699 0.00361 -1.44259 D26 0.91987 -0.00666 -0.04223 -0.03774 -0.07936 0.84051 D27 -1.72319 0.00501 0.03121 0.07679 0.09900 -1.62418 D28 2.86452 -0.00524 -0.02477 -0.00780 -0.02724 2.83728 D29 -0.95581 -0.00420 -0.04310 -0.02368 -0.06439 -1.02020 D30 2.68432 0.00747 0.03034 0.09085 0.11398 2.79830 D31 0.98884 -0.00277 -0.02564 0.00626 -0.01227 0.97657 D32 2.99848 -0.00581 -0.01558 -0.04797 -0.06590 2.93258 D33 0.35542 0.00586 0.05786 0.06656 0.11246 0.46788 D34 -1.34006 -0.00439 0.00188 -0.01803 -0.01378 -1.35384 D35 0.80361 -0.00084 0.00336 -0.01034 -0.00683 0.79678 D36 -1.24496 0.00096 0.01928 -0.01609 0.00402 -1.24094 D37 -3.04222 -0.00088 0.01114 -0.02616 -0.01410 -3.05632 D38 -1.22258 -0.00392 0.00868 -0.03276 -0.02412 -1.24670 D39 3.01204 -0.00212 0.02461 -0.03850 -0.01327 2.99877 D40 1.21478 -0.00396 0.01646 -0.04858 -0.03139 1.18339 D41 3.04425 -0.00064 0.00658 -0.00005 0.00616 3.05041 D42 0.99568 0.00117 0.02250 -0.00580 0.01701 1.01269 D43 -0.80158 -0.00068 0.01436 -0.01587 -0.00111 -0.80268 D44 2.37518 0.00196 0.04518 0.00876 0.05217 2.42736 D45 0.54773 -0.00113 0.02474 -0.01454 0.00850 0.55623 D46 -1.66521 0.00219 0.03190 0.01264 0.04328 -1.62193 D47 -0.01548 0.00366 0.05856 0.05885 0.11704 0.10156 D48 1.93948 0.00892 0.05486 0.09575 0.15219 2.09167 D49 -1.77358 0.00692 0.02732 0.07444 0.10165 -1.67194 D50 1.89878 0.00487 0.06759 0.08409 0.15141 2.05018 D51 -2.42945 0.01014 0.06389 0.12098 0.18656 -2.24289 D52 0.14068 0.00813 0.03636 0.09967 0.13602 0.27669 D53 -2.27268 0.00410 0.07541 0.07280 0.14851 -2.12417 D54 -0.31772 0.00936 0.07171 0.10970 0.18366 -0.13406 D55 2.25240 0.00735 0.04418 0.08839 0.13312 2.38552 D56 0.71858 0.00184 -0.02172 0.02828 0.00877 0.72735 D57 3.06112 -0.00498 -0.02877 -0.00557 -0.03503 3.02609 D58 -1.03470 -0.00610 -0.03754 -0.01553 -0.05161 -1.08631 D59 0.95738 -0.00101 -0.00715 -0.02764 -0.03047 0.92691 D60 3.13444 -0.00266 -0.02971 -0.03981 -0.06536 3.06908 D61 -1.09313 -0.00042 -0.03438 -0.03631 -0.06291 -1.15604 D62 3.01104 -0.00167 0.00648 -0.03065 -0.02510 2.98594 D63 -1.09508 -0.00332 -0.01608 -0.04281 -0.05999 -1.15507 D64 0.96053 -0.00108 -0.02075 -0.03932 -0.05754 0.90299 D65 -0.99609 -0.00013 0.00188 -0.01068 -0.00796 -1.00405 D66 1.18097 -0.00178 -0.02069 -0.02284 -0.04285 1.13812 D67 -3.04661 0.00046 -0.02536 -0.01935 -0.04040 -3.08700 D68 0.08043 0.00840 0.02981 0.07229 0.10517 0.18560 D69 2.73323 -0.00484 -0.05861 -0.04133 -0.10365 2.62958 D70 -1.65429 -0.00630 -0.04997 -0.03713 -0.08631 -1.74060 D71 -1.91277 0.00553 0.02355 0.03548 0.06207 -1.85069 D72 0.74003 -0.00771 -0.06487 -0.07813 -0.14674 0.59329 D73 2.63569 -0.00917 -0.05623 -0.07394 -0.12940 2.50629 D74 2.30263 0.00555 0.02804 0.04393 0.07582 2.37845 D75 -1.32777 -0.00769 -0.06038 -0.06968 -0.13299 -1.46076 D76 0.56790 -0.00915 -0.05174 -0.06549 -0.11565 0.45225 D77 -0.37602 -0.00015 0.02412 -0.02725 -0.00359 -0.37960 D78 1.50089 0.01252 -0.04989 0.20259 0.14191 1.64279 D79 -2.22515 -0.01592 -0.08006 -0.08282 -0.14754 -2.37269 D80 -0.13445 0.00080 -0.02906 0.02236 -0.00334 -0.13778 D81 1.92190 -0.00376 -0.02398 -0.01366 -0.04235 1.87955 Item Value Threshold Converged? Maximum Force 0.037394 0.000450 NO RMS Force 0.006833 0.000300 NO Maximum Displacement 0.395399 0.001800 NO RMS Displacement 0.081352 0.001200 NO Predicted change in Energy=-5.767205D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.448214 -1.055903 0.660648 2 6 0 -4.248353 -0.613579 0.188226 3 6 0 -4.459620 0.895087 -0.293877 4 6 0 -4.431616 1.557432 1.115740 5 6 0 -5.937016 1.412183 1.451647 6 6 0 -6.494386 0.024649 1.132017 7 1 0 -3.753906 1.203687 -1.080207 8 1 0 -3.281969 -1.019737 0.422380 9 1 0 -5.837514 -2.061513 0.616997 10 1 0 -3.667919 1.037970 1.739747 11 1 0 -6.397843 2.186029 0.728730 12 1 0 -6.890731 -0.462216 2.041649 13 6 0 -7.081485 0.300483 -0.265051 14 1 0 -7.392953 -0.661371 -0.719848 15 1 0 -7.929417 0.986336 -0.352308 16 6 0 -5.855865 0.961698 -1.017460 17 1 0 -5.802141 0.817546 -2.090806 18 1 0 -6.027389 2.086965 -0.997994 19 8 0 -6.045204 2.117455 2.720607 20 8 0 -4.261615 2.982163 1.404008 21 6 0 -5.225136 3.275554 2.515006 22 1 0 -5.809283 4.132741 2.174769 23 1 0 -4.611606 3.419040 3.412965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363269 0.000000 3 C 2.386378 1.597851 0.000000 4 C 2.840792 2.367943 1.557724 0.000000 5 C 2.637434 2.924299 2.344556 1.549245 0.000000 6 C 1.576153 2.518480 2.632700 2.569962 1.529076 7 H 3.317681 2.270651 1.100718 2.325212 3.349586 8 H 2.179609 1.074100 2.359330 2.905897 3.744716 9 H 1.079217 2.192211 3.386705 3.914339 3.573948 10 H 2.952662 2.339174 2.186968 1.114656 2.317723 11 H 3.378839 3.570750 2.543416 2.100228 1.154906 12 H 2.083382 3.231137 3.634178 3.314141 2.184273 13 C 2.316091 3.011247 2.688599 3.241652 2.343659 14 H 2.417320 3.273437 3.347904 4.130615 3.336880 15 H 3.369449 4.049955 3.471489 3.836134 2.721261 16 C 2.655737 2.553285 1.574011 2.633235 2.511177 17 H 3.347474 3.107468 2.244400 3.564787 3.594546 18 H 3.600578 3.444564 2.091472 2.700883 2.542487 19 O 3.830147 4.135235 3.618752 2.343691 1.455806 20 O 4.273942 3.795743 2.697759 1.463509 2.296536 21 C 4.716983 4.636094 3.760646 2.353628 2.260455 22 H 5.417099 5.376839 4.289312 3.106722 2.817917 23 H 5.319800 5.176187 4.487105 2.962300 3.103378 6 7 8 9 10 6 C 0.000000 7 H 3.714067 0.000000 8 H 3.451659 2.724722 0.000000 9 H 2.246953 4.228883 2.766583 0.000000 10 H 3.063506 2.826127 2.473575 3.946455 0.000000 11 H 2.200800 3.350769 4.481011 4.285798 3.129326 12 H 1.105241 4.728730 3.994499 2.386765 3.567663 13 C 1.540315 3.543027 4.080670 2.811494 4.026852 14 H 2.169666 4.104993 4.281740 2.483333 4.776321 15 H 2.277582 4.244051 5.120864 3.821648 4.747602 16 C 2.430231 2.116773 3.553050 3.436799 3.520670 17 H 3.390351 2.316394 4.005369 3.952522 4.390516 18 H 3.001363 2.440423 4.382510 4.455796 3.763338 19 O 2.665561 4.531137 4.770669 4.683170 2.789060 20 O 3.715661 3.097107 4.235388 5.342426 2.060360 21 C 3.753936 4.402579 5.157956 5.697519 2.834208 22 H 4.293380 4.837230 6.000517 6.387192 3.788441 23 H 4.502163 5.082522 5.514914 6.273495 3.059362 11 12 13 14 15 11 H 0.000000 12 H 2.996647 0.000000 13 C 2.238358 2.436999 0.000000 14 H 3.346088 2.813850 1.108610 0.000000 15 H 2.225674 2.984661 1.094073 1.771389 0.000000 16 C 2.200433 3.529394 1.582867 2.255120 2.177763 17 H 3.190203 4.460942 2.288549 2.568542 2.752485 18 H 1.768792 4.059940 2.199964 3.081474 2.290416 19 O 2.024013 2.798322 3.645466 4.623314 3.777896 20 O 2.377668 4.379793 4.234246 5.252750 4.529983 21 C 2.398560 4.119369 4.475019 5.537426 4.557976 22 H 2.495420 4.722381 4.717777 5.819821 4.558612 23 H 3.451967 4.705217 5.417887 6.439393 5.577024 16 17 18 19 20 16 C 0.000000 17 H 1.084315 0.000000 18 H 1.138432 1.690089 0.000000 19 O 3.917240 4.989844 3.718768 0.000000 20 O 3.533755 4.390048 3.112708 2.379567 0.000000 21 C 4.269668 5.252451 3.794407 1.433868 1.499589 22 H 4.499778 5.402379 3.781427 2.101184 2.076819 23 H 5.216836 6.202955 4.820314 2.056377 2.085488 21 22 23 21 C 0.000000 22 H 1.091676 0.000000 23 H 1.096968 1.864653 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 -1.862351 -0.139363 -1.164363 2 6 0 -1.611572 1.184422 -0.956504 3 6 0 -0.737020 1.294136 0.376257 4 6 0 0.627377 0.877535 -0.249337 5 6 0 0.484207 -0.655367 -0.076493 6 6 0 -0.886654 -1.183901 -0.500126 7 1 0 -0.852990 2.258052 0.894908 8 1 0 -1.647510 1.963788 -1.694736 9 1 0 -2.742089 -0.575706 -1.611998 10 1 0 0.702580 1.319475 -1.269872 11 1 0 0.597208 -0.757658 1.068310 12 1 0 -0.791637 -1.919831 -1.319233 13 6 0 -1.586528 -1.208131 0.871793 14 1 0 -2.663908 -1.421819 0.721438 15 1 0 -1.224391 -1.904640 1.633849 16 6 0 -1.324981 0.258811 1.405779 17 1 0 -2.067811 0.677986 2.075283 18 1 0 -0.449833 0.192745 2.130884 19 8 0 1.778463 -1.144759 -0.529006 20 8 0 1.950439 1.060210 0.348989 21 6 0 2.695978 -0.205371 0.046922 22 1 0 3.083318 -0.551157 1.007211 23 1 0 3.435119 0.058527 -0.719477 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0665131 1.0322696 0.9332703 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 382.9488972480 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998165 0.059985 0.003947 -0.007209 Ang= 6.94 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) = 0.690209130767E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 1.0002 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 0.022602721 0.013454804 0.005356670 2 6 -0.039103651 0.029066395 0.010667544 3 6 0.011163394 -0.036746950 -0.000739321 4 6 -0.002934217 -0.000942870 -0.006452090 5 6 0.006466193 0.018134057 0.006216169 6 6 0.021962770 -0.015235039 -0.004888398 7 1 0.009615938 0.001752760 0.010455349 8 1 -0.001323642 -0.004093077 -0.020763067 9 1 0.007224269 -0.001583343 0.011700726 10 1 -0.004733951 0.005327239 0.002406857 11 1 -0.008372587 -0.002416503 0.009881759 12 1 -0.021572902 0.006985845 -0.008250502 13 6 0.009047279 -0.008330085 -0.015644047 14 1 -0.000835266 0.004396239 -0.004015086 15 1 -0.003953907 -0.001190997 0.006455433 16 6 -0.004397823 0.032983030 0.006199443 17 1 0.000589691 -0.015924999 -0.001220987 18 1 -0.006333234 -0.005214846 -0.003238425 19 8 -0.003448339 -0.014247071 0.002199442 20 8 -0.009405762 -0.007858371 0.001382826 21 6 0.021766185 0.000791845 -0.009011686 22 1 -0.001342717 0.000637749 -0.000453357 23 1 -0.002680441 0.000254186 0.001754749 ------------------------------------------------------------------- Cartesian Forces: Max 0.039103651 RMS 0.012307112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031642434 RMS 0.005253581 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= -5.33D-02 DEPred=-5.77D-02 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 4.0363D+00 3.1434D+00 Trust test= 9.24D-01 RLast= 1.05D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00402 0.00529 0.00595 0.00721 0.01085 Eigenvalues --- 0.01231 0.01738 0.02114 0.02576 0.02739 Eigenvalues --- 0.03341 0.03489 0.03562 0.04263 0.04543 Eigenvalues --- 0.04741 0.05149 0.05328 0.05650 0.05776 Eigenvalues --- 0.06460 0.06673 0.07220 0.07467 0.07834 Eigenvalues --- 0.08096 0.08492 0.08919 0.09930 0.10572 Eigenvalues --- 0.10935 0.11810 0.11962 0.12665 0.13877 Eigenvalues --- 0.14165 0.14880 0.15769 0.17016 0.18483 Eigenvalues --- 0.19315 0.20223 0.21868 0.23035 0.26507 Eigenvalues --- 0.27371 0.29045 0.30789 0.31328 0.31365 Eigenvalues --- 0.31417 0.31448 0.31576 0.35482 0.36466 Eigenvalues --- 0.37019 0.37207 0.37226 0.37280 0.37877 Eigenvalues --- 0.38281 0.38873 0.51370 RFO step: Lambda=-3.67278943D-02 EMin= 4.02257112D-03 Quartic linear search produced a step of 0.79693. Iteration 1 RMS(Cart)= 0.08971245 RMS(Int)= 0.02135606 Iteration 2 RMS(Cart)= 0.01696622 RMS(Int)= 0.00488019 Iteration 3 RMS(Cart)= 0.00067084 RMS(Int)= 0.00483922 Iteration 4 RMS(Cart)= 0.00000214 RMS(Int)= 0.00483922 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00483922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57620 -0.02569 0.02078 -0.06288 -0.03944 2.53676 R2 2.97850 -0.00731 -0.01606 -0.02216 -0.04068 2.93781 R3 2.03943 -0.00160 -0.00441 -0.00008 -0.00449 2.03493 R4 3.01950 -0.03164 -0.02807 -0.08051 -0.10472 2.91479 R5 2.02975 -0.00417 0.00469 -0.01044 -0.00575 2.02401 R6 2.94367 -0.00223 0.01375 -0.00687 0.01073 2.95440 R7 2.08006 -0.00081 0.00618 0.00067 0.00684 2.08690 R8 2.97445 0.00733 -0.15384 0.17748 0.02312 2.99757 R9 2.92765 -0.00331 -0.00233 0.00939 0.00518 2.93283 R10 2.10639 -0.00438 0.00713 -0.01847 -0.01133 2.09506 R11 2.76563 -0.01017 0.01589 -0.03727 -0.02087 2.74476 R12 2.88954 0.00348 0.00958 0.01822 0.02562 2.91516 R13 2.18246 -0.00446 0.00840 -0.02145 -0.01306 2.16940 R14 2.75108 -0.00610 -0.00031 -0.01450 -0.01476 2.73631 R15 2.08860 -0.00213 0.00986 -0.01538 -0.00551 2.08309 R16 2.91077 0.00660 0.00651 0.03601 0.04220 2.95297 R17 2.09497 -0.00193 -0.00140 -0.00518 -0.00658 2.08839 R18 2.06750 0.00180 0.00187 0.00517 0.00704 2.07454 R19 2.99118 -0.00408 -0.01040 -0.01367 -0.02722 2.96397 R20 2.04906 0.00335 0.00857 0.00750 0.01608 2.06514 R21 2.15132 -0.00426 -0.00116 -0.01207 -0.01323 2.13809 R22 2.70962 0.00845 0.02776 0.02101 0.04858 2.75820 R23 2.83381 -0.00951 -0.05026 -0.07346 -0.12351 2.71030 R24 2.06297 0.00136 0.01796 -0.00284 0.01512 2.07809 R25 2.07297 -0.00003 -0.00907 0.00812 -0.00095 2.07202 A1 2.05487 0.00101 -0.01126 0.01504 -0.01398 2.04089 A2 2.22157 -0.00331 0.00605 -0.02670 -0.01665 2.20491 A3 1.99486 0.00198 -0.00425 0.01399 0.00861 2.00347 A4 1.86977 0.01085 0.05180 0.05009 0.09204 1.96180 A5 2.20637 -0.00144 0.03311 -0.00486 0.02905 2.23542 A6 2.14333 -0.00809 -0.05050 -0.02910 -0.08510 2.05823 A7 1.69719 -0.00217 -0.01804 0.00361 -0.01890 1.67829 A8 1.97739 0.00074 0.01758 -0.00870 0.01103 1.98843 A9 1.87124 -0.00089 0.02340 -0.02540 -0.00018 1.87106 A10 2.11264 -0.00301 0.03313 -0.05012 -0.01716 2.09548 A11 1.99759 0.00201 -0.00864 -0.00519 -0.01126 1.98632 A12 1.80129 0.00314 -0.04179 0.07789 0.03411 1.83540 A13 1.71012 0.00288 0.03376 0.01229 0.04737 1.75749 A14 1.89732 0.00036 -0.00250 0.01112 0.00933 1.90665 A15 2.20715 -0.00090 0.00321 -0.00008 0.00297 2.21012 A16 2.09518 -0.00261 -0.01753 -0.02166 -0.04220 2.05298 A17 1.73294 -0.00011 -0.01274 0.00482 -0.00815 1.72480 A18 1.83778 -0.00006 -0.00537 -0.00993 -0.01594 1.82184 A19 1.97572 -0.00624 -0.02985 -0.00960 -0.04588 1.92985 A20 1.76113 0.00471 0.04583 0.03234 0.07956 1.84069 A21 1.78829 0.00278 -0.00377 -0.00824 -0.00978 1.77851 A22 1.90894 -0.00072 -0.01990 -0.00263 -0.02013 1.88880 A23 2.20772 0.00131 0.01699 -0.00824 0.01020 2.21793 A24 1.76334 -0.00030 0.00281 0.00812 0.00969 1.77302 A25 2.02937 -0.00475 0.00125 -0.03162 -0.03825 1.99112 A26 1.75398 0.00556 0.00116 0.05114 0.05777 1.81175 A27 1.67550 -0.00093 0.00782 0.02121 0.02999 1.70548 A28 1.93736 -0.00010 0.03753 -0.01064 0.02798 1.96534 A29 1.73760 0.00524 0.00555 0.03293 0.04042 1.77802 A30 2.33046 -0.00673 -0.05659 -0.06810 -0.12739 2.20307 A31 1.90054 0.00338 0.01244 0.02565 0.03745 1.93800 A32 2.07145 -0.00370 -0.03404 -0.04023 -0.07576 1.99569 A33 1.78320 -0.00118 0.03293 0.00606 0.04002 1.82323 A34 1.86861 -0.00104 -0.00891 -0.00856 -0.01723 1.85138 A35 1.96597 -0.00177 0.00435 -0.00296 -0.00472 1.96125 A36 1.87583 0.00419 -0.00397 0.02060 0.02094 1.89677 A37 2.03830 -0.00347 -0.00507 -0.02870 -0.04757 1.99072 A38 1.98830 0.00182 -0.07406 0.02447 -0.06197 1.92633 A39 1.73921 0.00717 0.14556 0.02262 0.17363 1.91284 A40 2.04134 -0.00395 -0.00499 -0.04613 -0.06873 1.97261 A41 1.86305 -0.00050 -0.03631 0.02162 -0.01506 1.84799 A42 1.72723 0.00218 0.03245 0.03445 0.07383 1.80106 A43 1.79650 -0.00628 -0.00017 -0.02677 -0.02993 1.76657 A44 1.83564 0.00194 0.01936 -0.01503 0.00288 1.83852 A45 1.89198 0.00094 -0.00902 0.03435 0.02673 1.91871 A46 1.95287 -0.00129 -0.07328 0.04154 -0.03824 1.91463 A47 1.88404 -0.00201 -0.08197 0.05232 -0.04028 1.84376 A48 1.84699 0.00286 0.13578 -0.02496 0.10479 1.95178 A49 2.03946 -0.00016 -0.03848 0.03188 -0.03055 2.00891 A50 3.84485 -0.00035 -0.08231 0.07588 -0.01151 3.83333 A51 4.26079 0.00002 -0.11595 0.12999 0.02291 4.28370 D1 -0.39133 0.00459 0.13277 0.09233 0.23039 -0.16094 D2 2.37889 0.00691 0.20039 0.13279 0.34251 2.72140 D3 2.57487 0.00251 -0.00309 0.11115 0.11310 2.68797 D4 -0.93809 0.00482 0.06453 0.15162 0.22522 -0.71287 D5 -0.33774 -0.00905 -0.17572 -0.09765 -0.26742 -0.60517 D6 -2.42979 -0.01033 -0.22254 -0.10350 -0.32064 -2.75043 D7 1.47342 -0.00467 -0.16499 -0.05608 -0.21566 1.25776 D8 2.95677 -0.00671 -0.05731 -0.10992 -0.16143 2.79533 D9 0.86472 -0.00799 -0.10413 -0.11576 -0.21465 0.65007 D10 -1.51526 -0.00233 -0.04657 -0.06835 -0.10967 -1.62493 D11 1.36154 -0.00264 -0.08806 -0.06283 -0.15543 1.20611 D12 -2.68118 -0.00729 -0.05140 -0.12496 -0.18272 -2.86389 D13 -0.70561 -0.00364 -0.07870 -0.05074 -0.13533 -0.84093 D14 -1.42522 -0.00638 -0.18065 -0.10694 -0.27984 -1.70506 D15 0.81525 -0.01103 -0.14399 -0.16908 -0.30713 0.50812 D16 2.79082 -0.00739 -0.17128 -0.09486 -0.25974 2.53108 D17 -1.52704 0.00088 0.00082 0.01865 0.02169 -1.50535 D18 0.66404 -0.00044 -0.00287 0.00503 0.00278 0.66682 D19 2.87404 -0.00100 -0.01116 0.00231 -0.00856 2.86547 D20 2.61276 0.00329 -0.02491 0.05398 0.03117 2.64393 D21 -1.47934 0.00197 -0.02860 0.04036 0.01226 -1.46708 D22 0.73065 0.00141 -0.03689 0.03764 0.00092 0.73157 D23 0.43951 -0.00066 0.01486 -0.01020 0.00793 0.44744 D24 2.63060 -0.00199 0.01116 -0.02382 -0.01099 2.61961 D25 -1.44259 -0.00254 0.00288 -0.02654 -0.02233 -1.46492 D26 0.84051 -0.00552 -0.06324 -0.02954 -0.09369 0.74681 D27 -1.62418 0.00355 0.07890 0.05605 0.12807 -1.49611 D28 2.83728 -0.00304 -0.02171 -0.00135 -0.02233 2.81495 D29 -1.02020 -0.00335 -0.05131 -0.01705 -0.06616 -1.08636 D30 2.79830 0.00571 0.09083 0.06854 0.15561 2.95390 D31 0.97657 -0.00087 -0.00978 0.01114 0.00521 0.98178 D32 2.93258 -0.00353 -0.05252 -0.01252 -0.06366 2.86891 D33 0.46788 0.00553 0.08962 0.07307 0.15810 0.62599 D34 -1.35384 -0.00105 -0.01098 0.01567 0.00770 -1.34613 D35 0.79678 -0.00158 -0.00545 -0.00333 -0.01128 0.78549 D36 -1.24094 -0.00076 0.00320 -0.01477 -0.01151 -1.25245 D37 -3.05632 -0.00246 -0.01123 -0.03017 -0.04165 -3.09797 D38 -1.24670 -0.00292 -0.01922 -0.01618 -0.03632 -1.28303 D39 2.99877 -0.00211 -0.01058 -0.02762 -0.03656 2.96221 D40 1.18339 -0.00380 -0.02501 -0.04302 -0.06669 1.11670 D41 3.05041 -0.00163 0.00491 0.00209 0.00533 3.05574 D42 1.01269 -0.00082 0.01355 -0.00935 0.00510 1.01780 D43 -0.80268 -0.00251 -0.00088 -0.02476 -0.02503 -0.82772 D44 2.42736 0.00317 0.04158 0.05993 0.10087 2.52823 D45 0.55623 -0.00014 0.00678 0.03993 0.04419 0.60043 D46 -1.62193 0.00282 0.03449 0.06564 0.09972 -1.52222 D47 0.10156 0.00201 0.09327 0.03189 0.12384 0.22540 D48 2.09167 0.00605 0.12129 0.06984 0.19295 2.28462 D49 -1.67194 0.00156 0.08101 -0.00156 0.07977 -1.59217 D50 2.05018 0.00390 0.12066 0.06444 0.18317 2.23335 D51 -2.24289 0.00794 0.14867 0.10239 0.25227 -1.99062 D52 0.27669 0.00344 0.10839 0.03100 0.13910 0.41579 D53 -2.12417 0.00380 0.11835 0.06686 0.18473 -1.93944 D54 -0.13406 0.00784 0.14637 0.10481 0.25384 0.11978 D55 2.38552 0.00334 0.10609 0.03342 0.14066 2.52618 D56 0.72735 -0.00048 0.00699 -0.02592 -0.01737 0.70998 D57 3.02609 -0.00571 -0.02792 -0.05863 -0.09005 2.93604 D58 -1.08631 -0.00609 -0.04113 -0.06019 -0.10168 -1.18799 D59 0.92691 0.00173 -0.02428 0.00347 -0.01611 0.91080 D60 3.06908 0.00044 -0.05209 -0.01644 -0.06425 3.00483 D61 -1.15604 0.00287 -0.05013 -0.00754 -0.05122 -1.20726 D62 2.98594 -0.00233 -0.02001 -0.01717 -0.03839 2.94755 D63 -1.15507 -0.00361 -0.04781 -0.03709 -0.08653 -1.24160 D64 0.90299 -0.00118 -0.04586 -0.02819 -0.07350 0.82949 D65 -1.00405 -0.00223 -0.00634 -0.06141 -0.06505 -1.06910 D66 1.13812 -0.00351 -0.03415 -0.08132 -0.11320 1.02492 D67 -3.08700 -0.00109 -0.03219 -0.07242 -0.10016 3.09602 D68 0.18560 0.00471 0.08381 0.03495 0.11797 0.30357 D69 2.62958 -0.00239 -0.08260 -0.02556 -0.10680 2.52278 D70 -1.74060 -0.00202 -0.06878 0.00765 -0.06058 -1.80118 D71 -1.85069 0.00222 0.04947 0.00268 0.05166 -1.79903 D72 0.59329 -0.00488 -0.11694 -0.05783 -0.17311 0.42018 D73 2.50629 -0.00451 -0.10313 -0.02461 -0.12689 2.37940 D74 2.37845 0.00184 0.06043 0.00177 0.06228 2.44073 D75 -1.46076 -0.00526 -0.10598 -0.05874 -0.16249 -1.62324 D76 0.45225 -0.00489 -0.09217 -0.02552 -0.11627 0.33598 D77 -0.37960 -0.00019 -0.00286 0.03553 0.03069 -0.34891 D78 1.64279 -0.00021 0.11309 -0.09445 0.00778 1.65058 D79 -2.37269 -0.00299 -0.11758 0.02067 -0.08484 -2.45753 D80 -0.13778 0.00015 -0.00266 -0.04981 -0.04944 -0.18723 D81 1.87955 -0.00028 -0.03375 0.01430 -0.02452 1.85503 Item Value Threshold Converged? Maximum Force 0.031642 0.000450 NO RMS Force 0.005254 0.000300 NO Maximum Displacement 0.516505 0.001800 NO RMS Displacement 0.097986 0.001200 NO Predicted change in Energy=-4.524898D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.412571 -0.994444 0.806932 2 6 0 -4.312527 -0.548058 0.180297 3 6 0 -4.463805 0.907241 -0.307900 4 6 0 -4.467582 1.561029 1.112230 5 6 0 -5.972831 1.453815 1.474708 6 6 0 -6.516390 0.053329 1.124129 7 1 0 -3.708377 1.210101 -1.054339 8 1 0 -3.331111 -0.976992 0.182471 9 1 0 -5.727074 -2.020953 0.890320 10 1 0 -3.743301 1.028912 1.761377 11 1 0 -6.503851 2.222338 0.807411 12 1 0 -7.080695 -0.402188 1.954297 13 6 0 -7.031099 0.264493 -0.336125 14 1 0 -7.277447 -0.701282 -0.813515 15 1 0 -7.936346 0.880857 -0.412180 16 6 0 -5.855606 1.006736 -1.062329 17 1 0 -5.743613 0.709464 -2.107962 18 1 0 -6.171530 2.090767 -1.134466 19 8 0 -6.016689 2.109443 2.765025 20 8 0 -4.263785 2.965781 1.420113 21 6 0 -5.115584 3.235773 2.541967 22 1 0 -5.695668 4.121243 2.244077 23 1 0 -4.543703 3.345297 3.471047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342397 0.000000 3 C 2.399878 1.542438 0.000000 4 C 2.741651 2.311015 1.563401 0.000000 5 C 2.598805 2.905100 2.398665 1.551985 0.000000 6 C 1.554624 2.471740 2.644424 2.543799 1.542636 7 H 3.350914 2.231691 1.104340 2.322404 3.403413 8 H 2.173185 1.071059 2.252508 2.932161 3.815414 9 H 1.076841 2.162058 3.406743 3.803440 3.532126 10 H 2.791308 2.304489 2.194501 1.108658 2.287690 11 H 3.396848 3.587516 2.671177 2.162553 1.147996 12 H 2.109466 3.291065 3.698682 3.375152 2.214072 13 C 2.347580 2.884019 2.646681 3.217196 2.411127 14 H 2.487881 3.130797 3.280179 4.089240 3.403297 15 H 3.372303 3.940164 3.474207 3.849517 2.782808 16 C 2.774011 2.518451 1.586245 2.638666 2.578794 17 H 3.392565 2.977498 2.217487 3.566939 3.666350 18 H 3.723382 3.485382 2.236129 2.869094 2.693135 19 O 3.719300 4.080110 3.646863 2.330713 1.447995 20 O 4.168822 3.726471 2.695111 1.452464 2.282511 21 C 4.581842 4.532082 3.737461 2.295391 2.247062 22 H 5.321258 5.289106 4.284844 3.056791 2.789968 23 H 5.165829 5.103008 4.497882 2.958619 3.099271 6 7 8 9 10 6 C 0.000000 7 H 3.737483 0.000000 8 H 3.477684 2.540749 0.000000 9 H 2.231665 4.277445 2.707682 0.000000 10 H 3.007968 2.821755 2.585826 3.741092 0.000000 11 H 2.192047 3.507907 4.548906 4.314600 3.155147 12 H 1.102322 4.798321 4.186782 2.363204 3.636408 13 C 1.562644 3.528524 3.937022 2.903086 3.974099 14 H 2.214297 4.055815 4.079408 2.654852 4.702534 15 H 2.249739 4.289113 5.001340 3.872711 4.725240 16 C 2.475120 2.156852 3.443513 3.605032 3.526420 17 H 3.387346 2.345836 3.729663 4.055261 4.367502 18 H 3.061264 2.617081 4.383315 4.604730 3.925524 19 O 2.677657 4.552434 4.838181 4.545169 2.709825 20 O 3.693807 3.084445 4.236401 5.223926 2.034410 21 C 3.755059 4.360848 5.147713 5.543917 2.713432 22 H 4.298348 4.827382 5.986097 6.289691 3.688800 23 H 4.498508 5.073061 5.564827 6.071009 2.988186 11 12 13 14 15 11 H 0.000000 12 H 2.921683 0.000000 13 C 2.327836 2.385992 0.000000 14 H 3.431240 2.790870 1.105129 0.000000 15 H 2.310631 2.824634 1.097798 1.760222 0.000000 16 C 2.322464 3.547667 1.568464 2.236261 2.183579 17 H 3.371372 4.418767 2.234955 2.453251 2.777252 18 H 1.974496 4.072083 2.170595 3.020198 2.258352 19 O 2.020477 2.845642 3.748333 4.721825 3.910133 20 O 2.438444 4.423070 4.247276 5.245817 4.603467 21 C 2.441930 4.176335 4.558630 5.606542 4.714797 22 H 2.514560 4.739589 4.828596 5.925170 4.751467 23 H 3.492589 4.772892 5.493000 6.496586 5.715151 16 17 18 19 20 16 C 0.000000 17 H 1.092822 0.000000 18 H 1.131430 1.743217 0.000000 19 O 3.986296 5.077452 3.902609 0.000000 20 O 3.540377 4.441640 3.306208 2.369552 0.000000 21 C 4.301998 5.329024 3.992771 1.459577 1.434230 22 H 4.545114 5.530170 3.970369 2.102804 2.016011 23 H 5.267016 6.285916 5.043255 2.048290 2.104452 21 22 23 21 C 0.000000 22 H 1.099679 0.000000 23 H 1.096464 1.853260 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 -1.690072 -0.272023 -1.282776 2 6 0 -1.547984 1.042447 -1.050374 3 6 0 -0.755069 1.328706 0.241314 4 6 0 0.622695 0.815645 -0.290435 5 6 0 0.510449 -0.698222 0.032462 6 6 0 -0.874332 -1.239086 -0.379331 7 1 0 -0.855217 2.365614 0.607861 8 1 0 -1.711437 1.854733 -1.729079 9 1 0 -2.481120 -0.738662 -1.844983 10 1 0 0.735485 1.107467 -1.354034 11 1 0 0.600816 -0.775169 1.174306 12 1 0 -0.807825 -2.163449 -0.976192 13 6 0 -1.698787 -1.045045 0.933864 14 1 0 -2.777384 -1.202872 0.752126 15 1 0 -1.423904 -1.730390 1.746209 16 6 0 -1.377831 0.422556 1.384658 17 1 0 -2.232288 0.924771 1.845032 18 1 0 -0.641672 0.330087 2.238856 19 8 0 1.802852 -1.191447 -0.395455 20 8 0 1.927269 1.072056 0.294366 21 6 0 2.683264 -0.127023 0.075970 22 1 0 3.083074 -0.388126 1.066561 23 1 0 3.436518 0.003398 -0.710053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0686207 1.0344754 0.9429853 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 383.2827372346 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998647 0.049520 0.015889 0.000639 Ang= 5.96 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) = -0.333599612107E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9991 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 -0.003378107 0.005913603 -0.002658426 2 6 -0.004576471 0.012235239 0.002175771 3 6 -0.006301570 -0.003708300 -0.003381502 4 6 -0.006523876 -0.002768161 -0.012081380 5 6 -0.005096394 0.003552188 -0.005313800 6 6 0.016024537 -0.011676846 -0.002594982 7 1 0.004614436 0.002974024 0.009774593 8 1 -0.001163709 -0.008500954 -0.011553886 9 1 0.006967343 -0.002522534 0.012222566 10 1 -0.000597605 0.001379669 0.003386456 11 1 -0.002405456 -0.004870539 0.006868557 12 1 -0.014863153 0.007537791 -0.007348636 13 6 0.005723015 0.001348463 0.001413644 14 1 0.001260375 0.001942578 0.000153885 15 1 -0.002531978 -0.000881314 0.003711618 16 6 -0.001808903 0.014211577 0.004277576 17 1 0.000932112 -0.006841977 0.000035371 18 1 0.007868621 -0.008112988 0.000891625 19 8 0.001874637 -0.008265239 -0.000948699 20 8 0.012004042 -0.004105312 -0.015395651 21 6 -0.008579475 0.010605361 0.015087118 22 1 -0.001689266 0.001544415 0.002146989 23 1 0.002246844 -0.000990743 -0.000868809 ------------------------------------------------------------------- Cartesian Forces: Max 0.016024537 RMS 0.006894185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017474044 RMS 0.003119072 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= -4.03D-02 DEPred=-4.52D-02 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 1.28D+00 DXNew= 5.0454D+00 3.8352D+00 Trust test= 8.90D-01 RLast= 1.28D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00502 0.00595 0.00724 0.01070 Eigenvalues --- 0.01155 0.01844 0.02109 0.02610 0.03086 Eigenvalues --- 0.03582 0.03631 0.03784 0.04085 0.04435 Eigenvalues --- 0.04770 0.05037 0.05247 0.05706 0.05975 Eigenvalues --- 0.06776 0.07114 0.07298 0.07517 0.07746 Eigenvalues --- 0.08141 0.08337 0.09246 0.09346 0.10119 Eigenvalues --- 0.11088 0.11488 0.12412 0.12907 0.14678 Eigenvalues --- 0.14748 0.15124 0.15728 0.17052 0.18777 Eigenvalues --- 0.19243 0.20213 0.21663 0.22868 0.26714 Eigenvalues --- 0.27575 0.28900 0.30779 0.31327 0.31363 Eigenvalues --- 0.31447 0.31548 0.31576 0.35539 0.36378 Eigenvalues --- 0.36831 0.37217 0.37255 0.37341 0.37964 Eigenvalues --- 0.38045 0.38887 0.49883 RFO step: Lambda=-2.56300406D-02 EMin= 4.17375996D-03 Quartic linear search produced a step of 0.54683. Iteration 1 RMS(Cart)= 0.07687799 RMS(Int)= 0.01747816 Iteration 2 RMS(Cart)= 0.01260575 RMS(Int)= 0.00305017 Iteration 3 RMS(Cart)= 0.00037014 RMS(Int)= 0.00302581 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00302581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53676 -0.00157 -0.02157 0.01062 -0.00852 2.52824 R2 2.93781 -0.00339 -0.02225 -0.00783 -0.03180 2.90601 R3 2.03493 0.00132 -0.00246 0.00740 0.00495 2.03988 R4 2.91479 -0.00569 -0.05726 0.00631 -0.04700 2.86779 R5 2.02401 0.00231 -0.00314 0.01388 0.01073 2.03474 R6 2.95440 -0.00656 0.00587 -0.04285 -0.03560 2.91880 R7 2.08690 -0.00263 0.00374 -0.00712 -0.00338 2.08352 R8 2.99757 -0.00861 0.01264 -0.09316 -0.08046 2.91711 R9 2.93283 0.00088 0.00283 -0.00261 -0.00162 2.93121 R10 2.09506 0.00093 -0.00620 0.00861 0.00241 2.09747 R11 2.74476 0.00171 -0.01141 0.01785 0.00641 2.75117 R12 2.91516 -0.00380 0.01401 -0.03266 -0.01866 2.89650 R13 2.16940 -0.00614 -0.00714 -0.02156 -0.02870 2.14070 R14 2.73631 -0.00007 -0.00807 0.00249 -0.00587 2.73045 R15 2.08309 -0.00104 -0.00302 -0.00021 -0.00323 2.07986 R16 2.95297 -0.00647 0.02307 -0.03473 -0.01282 2.94015 R17 2.08839 -0.00205 -0.00360 -0.00721 -0.01081 2.07759 R18 2.07454 0.00134 0.00385 0.00117 0.00502 2.07955 R19 2.96397 0.00012 -0.01488 0.01226 -0.00636 2.95761 R20 2.06514 0.00192 0.00879 0.00438 0.01317 2.07831 R21 2.13809 -0.01003 -0.00724 -0.03402 -0.04125 2.09684 R22 2.75820 0.00452 0.02657 0.00830 0.03548 2.79368 R23 2.71030 0.01747 -0.06754 0.19816 0.13146 2.84176 R24 2.07809 0.00155 0.00827 -0.00096 0.00731 2.08540 R25 2.07202 0.00034 -0.00052 -0.00206 -0.00258 2.06943 A1 2.04089 -0.00080 -0.00765 0.00290 -0.01786 2.02302 A2 2.20491 -0.00148 -0.00911 -0.00785 -0.01024 2.19467 A3 2.00347 0.00252 0.00471 0.02147 0.02946 2.03293 A4 1.96180 0.00215 0.05033 -0.00030 0.03962 2.00143 A5 2.23542 -0.00259 0.01589 -0.02250 -0.00593 2.22948 A6 2.05823 0.00072 -0.04654 0.03182 -0.01536 2.04287 A7 1.67829 0.00180 -0.01033 0.02928 0.01442 1.69272 A8 1.98843 -0.00063 0.00603 -0.00861 -0.00098 1.98745 A9 1.87106 -0.00059 -0.00010 -0.00511 -0.00310 1.86796 A10 2.09548 -0.00262 -0.00939 -0.04358 -0.05163 2.04386 A11 1.98632 -0.00192 -0.00616 -0.01665 -0.02097 1.96535 A12 1.83540 0.00369 0.01865 0.04315 0.05891 1.89432 A13 1.75749 0.00091 0.02590 0.02094 0.04710 1.80458 A14 1.90665 0.00087 0.00510 0.00414 0.01041 1.91706 A15 2.21012 -0.00110 0.00163 -0.00853 -0.00763 2.20249 A16 2.05298 -0.00256 -0.02308 -0.02538 -0.05048 2.00250 A17 1.72480 0.00226 -0.00445 0.01398 0.00927 1.73406 A18 1.82184 -0.00075 -0.00872 -0.00838 -0.01733 1.80451 A19 1.92985 -0.00050 -0.02509 0.00017 -0.02902 1.90082 A20 1.84069 0.00216 0.04351 0.01974 0.06408 1.90477 A21 1.77851 0.00057 -0.00535 0.00187 -0.00349 1.77502 A22 1.88880 -0.00132 -0.01101 -0.00558 -0.01439 1.87441 A23 2.21793 -0.00126 0.00558 -0.02109 -0.01514 2.20279 A24 1.77302 0.00121 0.00530 0.01345 0.01764 1.79066 A25 1.99112 0.00040 -0.02092 0.00246 -0.02453 1.96659 A26 1.81175 0.00297 0.03159 0.05277 0.09274 1.90449 A27 1.70548 0.00123 0.01640 0.02552 0.04218 1.74766 A28 1.96534 0.00096 0.01530 -0.00858 0.00223 1.96757 A29 1.77802 -0.00252 0.02211 -0.03509 -0.01081 1.76722 A30 2.20307 -0.00277 -0.06966 -0.02985 -0.10405 2.09902 A31 1.93800 0.00050 0.02048 -0.01516 0.00573 1.94372 A32 1.99569 -0.00245 -0.04143 -0.01384 -0.05719 1.93850 A33 1.82323 0.00013 0.02188 0.01274 0.03516 1.85839 A34 1.85138 0.00019 -0.00942 0.00485 -0.00483 1.84655 A35 1.96125 -0.00077 -0.00258 -0.00857 -0.01578 1.94548 A36 1.89677 0.00240 0.01145 0.02001 0.03608 1.93285 A37 1.99072 0.00088 -0.02602 0.00666 -0.02626 1.96447 A38 1.92633 -0.00003 -0.03389 0.01440 -0.02971 1.89662 A39 1.91284 -0.00397 0.09495 -0.07688 0.02049 1.93334 A40 1.97261 -0.00214 -0.03758 -0.01352 -0.05953 1.91307 A41 1.84799 0.00352 -0.00824 0.05163 0.04569 1.89368 A42 1.80106 0.00184 0.04037 0.01611 0.05868 1.85975 A43 1.76657 0.00304 -0.01637 0.03175 0.01527 1.78183 A44 1.83852 -0.00174 0.00158 -0.02650 -0.02565 1.81288 A45 1.91871 -0.00503 0.01461 -0.05147 -0.03725 1.88146 A46 1.91463 0.00159 -0.02091 0.01647 -0.00449 1.91014 A47 1.84376 0.00168 -0.02202 0.01838 -0.00612 1.83765 A48 1.95178 -0.00185 0.05730 -0.05702 -0.00049 1.95129 A49 2.00891 -0.00063 -0.01670 0.00646 -0.01131 1.99760 A50 3.83333 -0.00344 -0.00630 -0.03500 -0.04174 3.79159 A51 4.28370 -0.00271 0.01253 -0.05610 -0.04328 4.24041 D1 -0.16094 0.00370 0.12599 0.06647 0.19663 0.03569 D2 2.72140 0.00519 0.18729 0.11312 0.30323 3.02463 D3 2.68797 0.00513 0.06185 0.13984 0.20696 2.89493 D4 -0.71287 0.00663 0.12316 0.18649 0.31356 -0.39931 D5 -0.60517 -0.00178 -0.14623 -0.04731 -0.18910 -0.79426 D6 -2.75043 -0.00525 -0.17534 -0.07459 -0.24336 -2.99379 D7 1.25776 -0.00389 -0.11793 -0.07332 -0.18747 1.07029 D8 2.79533 -0.00245 -0.08828 -0.10765 -0.19261 2.60272 D9 0.65007 -0.00592 -0.11738 -0.13492 -0.24687 0.40319 D10 -1.62493 -0.00456 -0.05997 -0.13365 -0.19098 -1.81591 D11 1.20611 -0.00313 -0.08500 -0.06123 -0.14948 1.05662 D12 -2.86389 -0.00540 -0.09991 -0.09849 -0.20208 -3.06597 D13 -0.84093 -0.00161 -0.07400 -0.05357 -0.13167 -0.97261 D14 -1.70506 -0.00389 -0.15303 -0.09439 -0.24448 -1.94954 D15 0.50812 -0.00616 -0.16795 -0.13166 -0.29708 0.21105 D16 2.53108 -0.00236 -0.14203 -0.08674 -0.22667 2.30441 D17 -1.50535 0.00217 0.01186 0.02715 0.04086 -1.46449 D18 0.66682 0.00012 0.00152 0.01128 0.01371 0.68053 D19 2.86547 -0.00111 -0.00468 -0.00540 -0.00876 2.85671 D20 2.64393 0.00290 0.01705 0.03742 0.05625 2.70018 D21 -1.46708 0.00085 0.00670 0.02154 0.02910 -1.43799 D22 0.73157 -0.00038 0.00050 0.00486 0.00663 0.73820 D23 0.44744 0.00186 0.00434 0.03167 0.03849 0.48593 D24 2.61961 -0.00019 -0.00601 0.01579 0.01134 2.63095 D25 -1.46492 -0.00141 -0.01221 -0.00088 -0.01113 -1.47606 D26 0.74681 -0.00039 -0.05123 0.03613 -0.01752 0.72930 D27 -1.49611 0.00185 0.07003 0.03671 0.10313 -1.39299 D28 2.81495 0.00187 -0.01221 0.05221 0.03787 2.85282 D29 -1.08636 -0.00135 -0.03618 0.01172 -0.02365 -1.11001 D30 2.95390 0.00089 0.08509 0.01230 0.09700 3.05090 D31 0.98178 0.00092 0.00285 0.02780 0.03174 1.01352 D32 2.86891 0.00052 -0.03481 0.04639 0.01245 2.88136 D33 0.62599 0.00276 0.08645 0.04697 0.13310 0.75908 D34 -1.34613 0.00279 0.00421 0.06247 0.06784 -1.27830 D35 0.78549 -0.00038 -0.00617 -0.01727 -0.02524 0.76026 D36 -1.25245 0.00022 -0.00630 -0.02184 -0.02862 -1.28108 D37 -3.09797 -0.00192 -0.02278 -0.04287 -0.06659 3.11863 D38 -1.28303 -0.00081 -0.01986 -0.02433 -0.04399 -1.32702 D39 2.96221 -0.00021 -0.01999 -0.02889 -0.04738 2.91483 D40 1.11670 -0.00235 -0.03647 -0.04992 -0.08534 1.03136 D41 3.05574 -0.00038 0.00292 -0.01364 -0.01125 3.04449 D42 1.01780 0.00022 0.00279 -0.01820 -0.01464 1.00316 D43 -0.82772 -0.00192 -0.01369 -0.03923 -0.05260 -0.88031 D44 2.52823 0.00266 0.05516 0.05205 0.10669 2.63492 D45 0.60043 0.00002 0.02417 0.01623 0.03964 0.64006 D46 -1.52222 0.00215 0.05453 0.04113 0.09638 -1.42584 D47 0.22540 0.00048 0.06772 0.02768 0.09349 0.31889 D48 2.28462 0.00534 0.10551 0.09204 0.19940 2.48401 D49 -1.59217 0.00023 0.04362 0.01571 0.05899 -1.53317 D50 2.23335 0.00204 0.10016 0.04822 0.14611 2.37946 D51 -1.99062 0.00689 0.13795 0.11257 0.25201 -1.73860 D52 0.41579 0.00179 0.07606 0.03625 0.11161 0.52740 D53 -1.93944 0.00138 0.10102 0.04484 0.14478 -1.79466 D54 0.11978 0.00624 0.13881 0.10919 0.25068 0.37046 D55 2.52618 0.00113 0.07692 0.03287 0.11028 2.63646 D56 0.70998 0.00187 -0.00950 0.03806 0.02846 0.73844 D57 2.93604 0.00068 -0.04924 0.02256 -0.03024 2.90580 D58 -1.18799 -0.00093 -0.05560 0.01263 -0.04424 -1.23222 D59 0.91080 0.00077 -0.00881 0.02552 0.01936 0.93017 D60 3.00483 -0.00034 -0.03513 0.01081 -0.02134 2.98349 D61 -1.20726 0.00135 -0.02801 0.03618 0.01328 -1.19398 D62 2.94755 0.00091 -0.02099 0.02683 0.00333 2.95089 D63 -1.24160 -0.00019 -0.04732 0.01212 -0.03737 -1.27897 D64 0.82949 0.00150 -0.04019 0.03749 -0.00275 0.82674 D65 -1.06910 -0.00294 -0.03557 -0.05233 -0.08307 -1.15218 D66 1.02492 -0.00404 -0.06190 -0.06704 -0.12377 0.90115 D67 3.09602 -0.00235 -0.05477 -0.04168 -0.08916 3.00686 D68 0.30357 -0.00010 0.06451 -0.03477 0.02895 0.33252 D69 2.52278 -0.00126 -0.05840 -0.02074 -0.07736 2.44542 D70 -1.80118 0.00191 -0.03313 0.02161 -0.01220 -1.81339 D71 -1.79903 -0.00036 0.02825 -0.01982 0.00852 -1.79052 D72 0.42018 -0.00153 -0.09466 -0.00579 -0.09779 0.32239 D73 2.37940 0.00165 -0.06939 0.03656 -0.03263 2.34677 D74 2.44073 -0.00166 0.03406 -0.03344 0.00113 2.44185 D75 -1.62324 -0.00283 -0.08885 -0.01941 -0.10519 -1.72843 D76 0.33598 0.00035 -0.06358 0.02294 -0.04003 0.29595 D77 -0.34891 -0.00082 0.01678 -0.01264 0.00385 -0.34506 D78 1.65058 0.00190 0.00426 0.04347 0.04713 1.69771 D79 -2.45753 0.00312 -0.04639 0.07254 0.02714 -2.43039 D80 -0.18723 0.00065 -0.02704 -0.00120 -0.02710 -0.21433 D81 1.85503 -0.00159 -0.01341 -0.04596 -0.05772 1.79731 Item Value Threshold Converged? Maximum Force 0.017474 0.000450 NO RMS Force 0.003119 0.000300 NO Maximum Displacement 0.504769 0.001800 NO RMS Displacement 0.083899 0.001200 NO Predicted change in Energy=-2.499479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.382301 -0.947681 0.900503 2 6 0 -4.360461 -0.528570 0.145432 3 6 0 -4.475402 0.905880 -0.336387 4 6 0 -4.512064 1.569925 1.057661 5 6 0 -6.004785 1.465647 1.466213 6 6 0 -6.519333 0.065288 1.114660 7 1 0 -3.665595 1.213769 -1.018323 8 1 0 -3.429833 -1.035772 -0.044423 9 1 0 -5.597200 -1.973857 1.157433 10 1 0 -3.806475 1.052077 1.740252 11 1 0 -6.608099 2.209800 0.861646 12 1 0 -7.219078 -0.331690 1.865738 13 6 0 -6.982204 0.272282 -0.356258 14 1 0 -7.208999 -0.686791 -0.843546 15 1 0 -7.912979 0.857768 -0.399393 16 6 0 -5.819741 1.024640 -1.085759 17 1 0 -5.694935 0.616771 -2.099469 18 1 0 -6.110238 2.088697 -1.206624 19 8 0 -5.991321 2.064932 2.780894 20 8 0 -4.286012 2.979160 1.344854 21 6 0 -5.105118 3.231140 2.580560 22 1 0 -5.717634 4.131650 2.402461 23 1 0 -4.481375 3.277636 3.479461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337888 0.000000 3 C 2.405837 1.517567 0.000000 4 C 2.668399 2.293213 1.544562 0.000000 5 C 2.555713 2.902614 2.429345 1.551130 0.000000 6 C 1.537794 2.439836 2.643820 2.509245 1.532760 7 H 3.361672 2.207467 1.102551 2.270036 3.421720 8 H 2.170893 1.076739 2.224516 3.029104 3.894804 9 H 1.079458 2.154651 3.432610 3.707542 3.477306 10 H 2.680940 2.312746 2.186611 1.109934 2.253598 11 H 3.387297 3.614348 2.771982 2.200278 1.132807 12 H 2.164456 3.342141 3.729436 3.405444 2.205572 13 C 2.372224 2.786861 2.585710 3.128041 2.387650 14 H 2.539014 3.019484 3.204116 3.997601 3.379069 15 H 3.369526 3.852162 3.438491 3.767810 2.737007 16 C 2.833132 2.461258 1.543667 2.569358 2.596399 17 H 3.397805 2.851703 2.163169 3.503592 3.678408 18 H 3.766891 3.426349 2.197512 2.819623 2.746520 19 O 3.603140 4.041240 3.654977 2.324385 1.444891 20 O 4.101144 3.707874 2.675992 1.455858 2.293388 21 C 4.512425 4.540902 3.783115 2.330359 2.273354 22 H 5.307348 5.352920 4.410218 3.134378 2.840174 23 H 5.031501 5.061381 4.492879 2.963500 3.107611 6 7 8 9 10 6 C 0.000000 7 H 3.743320 0.000000 8 H 3.478623 2.462620 0.000000 9 H 2.238363 4.315781 2.649895 0.000000 10 H 2.953762 2.766898 2.772370 3.564077 0.000000 11 H 2.161210 3.631073 4.632070 4.314208 3.156163 12 H 1.100615 4.830475 4.301491 2.414310 3.684618 13 C 1.555859 3.510644 3.798366 3.042143 3.884416 14 H 2.208129 4.024722 3.878464 2.873734 4.612682 15 H 2.205137 4.306980 4.879559 3.975504 4.634566 16 C 2.500325 2.163483 3.322851 3.751321 3.469917 17 H 3.363687 2.375606 3.476320 4.162729 4.301073 18 H 3.106429 2.603313 4.277568 4.728247 3.881493 19 O 2.655882 4.535144 4.915079 4.370672 2.623426 20 O 3.678500 3.014321 4.333914 5.127057 2.024832 21 C 3.764504 4.369665 5.282391 5.418434 2.672248 22 H 4.340098 4.942333 6.158208 6.232320 3.684403 23 H 4.479368 5.015486 5.668243 5.849364 2.904041 11 12 13 14 15 11 H 0.000000 12 H 2.800120 0.000000 13 C 2.318884 2.314770 0.000000 14 H 3.414528 2.732475 1.099412 0.000000 15 H 2.262946 2.650873 1.100453 1.754572 0.000000 16 C 2.412156 3.536822 1.565099 2.217589 2.209206 17 H 3.484224 4.352638 2.194201 2.359874 2.805006 18 H 2.130792 4.065367 2.186964 3.007064 2.327377 19 O 2.021117 2.844063 3.746621 4.710763 3.906947 20 O 2.493490 4.453754 4.182156 5.174181 4.549461 21 C 2.501350 4.203993 4.572002 5.612576 4.732557 22 H 2.619264 4.739600 4.909623 5.998175 4.836138 23 H 3.537821 4.808987 5.477138 6.468771 5.716395 16 17 18 19 20 16 C 0.000000 17 H 1.099792 0.000000 18 H 1.109601 1.770937 0.000000 19 O 4.007824 5.099310 3.989362 0.000000 20 O 3.475680 4.407869 3.260486 2.409585 0.000000 21 C 4.338343 5.393096 4.081447 1.478354 1.503795 22 H 4.672431 5.711591 4.165728 2.118830 2.120450 23 H 5.263881 6.298999 5.101585 2.058782 2.164209 21 22 23 21 C 0.000000 22 H 1.103546 0.000000 23 H 1.095098 1.848677 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 -1.574092 -0.482276 -1.297357 2 6 0 -1.571394 0.845671 -1.134584 3 6 0 -0.800040 1.333740 0.077773 4 6 0 0.577166 0.770440 -0.336552 5 6 0 0.523067 -0.702522 0.146626 6 6 0 -0.844463 -1.293584 -0.213737 7 1 0 -0.868944 2.421795 0.242116 8 1 0 -1.932617 1.594283 -1.819029 9 1 0 -2.227255 -1.035674 -1.954897 10 1 0 0.721881 0.895544 -1.429877 11 1 0 0.615668 -0.726693 1.275383 12 1 0 -0.782808 -2.345582 -0.531308 13 6 0 -1.684274 -0.899459 1.035295 14 1 0 -2.756482 -1.077080 0.869382 15 1 0 -1.410066 -1.513682 1.906235 16 6 0 -1.389873 0.613150 1.308932 17 1 0 -2.318979 1.122648 1.603409 18 1 0 -0.700714 0.686549 2.175470 19 8 0 1.808797 -1.200162 -0.285765 20 8 0 1.866164 1.154972 0.220352 21 6 0 2.708444 -0.081314 0.066860 22 1 0 3.187043 -0.287373 1.039639 23 1 0 3.406332 0.003708 -0.772760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0682170 1.0472566 0.9518831 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 383.8771584440 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998013 0.062137 0.003866 -0.009670 Ang= 7.22 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) = -0.528262206898E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9986 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 -0.011050216 -0.004420513 -0.003750066 2 6 0.010355899 -0.005567018 0.000363472 3 6 0.005775805 0.006562359 -0.000888560 4 6 -0.003564838 0.011906954 0.003692587 5 6 -0.003297396 0.006772661 -0.000925190 6 6 0.009760356 -0.012332068 0.006287620 7 1 0.003867640 0.003286885 0.004407323 8 1 -0.002372922 -0.005854010 -0.004036727 9 1 0.005135285 0.000721956 0.008378887 10 1 0.001389181 -0.000336197 0.003111597 11 1 -0.000143757 0.000679429 0.003832877 12 1 -0.007380341 0.002878422 -0.004693601 13 6 -0.002345246 0.004244137 -0.001024636 14 1 0.000718062 -0.001239361 -0.000474478 15 1 -0.001067138 0.000607422 -0.000646685 16 6 -0.012311239 -0.000176813 -0.007722932 17 1 -0.000665941 -0.000717985 -0.002334431 18 1 0.003113343 -0.001154713 -0.000878866 19 8 0.009055490 0.005285531 -0.001009656 20 8 -0.012665931 0.004605836 0.015709658 21 6 0.000174449 -0.009364203 -0.009211275 22 1 0.004208863 -0.004731289 -0.003802514 23 1 0.003310591 -0.001657425 -0.004384403 ------------------------------------------------------------------- Cartesian Forces: Max 0.015709658 RMS 0.005712575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021158834 RMS 0.003139452 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= -1.95D-02 DEPred=-2.50D-02 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 1.15D+00 DXNew= 5.0454D+00 3.4609D+00 Trust test= 7.79D-01 RLast= 1.15D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00421 0.00474 0.00597 0.00741 0.01086 Eigenvalues --- 0.01252 0.01730 0.02114 0.02764 0.03201 Eigenvalues --- 0.03672 0.03762 0.03961 0.04262 0.04426 Eigenvalues --- 0.04753 0.04925 0.05172 0.05427 0.06295 Eigenvalues --- 0.06960 0.07238 0.07350 0.07583 0.07669 Eigenvalues --- 0.08063 0.08169 0.08877 0.09377 0.10085 Eigenvalues --- 0.10893 0.11463 0.12347 0.13661 0.14795 Eigenvalues --- 0.15170 0.15771 0.16611 0.17787 0.18838 Eigenvalues --- 0.19528 0.21466 0.22067 0.23933 0.27174 Eigenvalues --- 0.27786 0.28898 0.30798 0.31313 0.31377 Eigenvalues --- 0.31445 0.31476 0.31551 0.35451 0.36258 Eigenvalues --- 0.37111 0.37161 0.37226 0.37289 0.37926 Eigenvalues --- 0.38428 0.41046 0.50432 RFO step: Lambda=-1.45624536D-02 EMin= 4.20870628D-03 Quartic linear search produced a step of 0.23405. Iteration 1 RMS(Cart)= 0.05421913 RMS(Int)= 0.00670951 Iteration 2 RMS(Cart)= 0.00448147 RMS(Int)= 0.00076974 Iteration 3 RMS(Cart)= 0.00005420 RMS(Int)= 0.00076781 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00076781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52824 0.00699 -0.00199 0.03000 0.02920 2.55744 R2 2.90601 0.00156 -0.00744 0.00281 -0.00422 2.90179 R3 2.03988 0.00029 0.00116 0.00156 0.00271 2.04259 R4 2.86779 0.01206 -0.01100 0.03523 0.02484 2.89262 R5 2.03474 0.00142 0.00251 0.00453 0.00705 2.04179 R6 2.91880 0.00634 -0.00833 0.01445 0.00547 2.92426 R7 2.08352 0.00103 -0.00079 -0.00218 -0.00297 2.08055 R8 2.91711 0.01251 -0.01883 0.04164 0.02285 2.93996 R9 2.93121 -0.00241 -0.00038 -0.00916 -0.01065 2.92057 R10 2.09747 0.00295 0.00056 0.00875 0.00932 2.10679 R11 2.75117 -0.00391 0.00150 -0.02438 -0.02314 2.72804 R12 2.89650 0.00807 -0.00437 0.01130 0.00743 2.90393 R13 2.14070 -0.00152 -0.00672 -0.00248 -0.00920 2.13150 R14 2.73045 -0.00234 -0.00137 -0.00384 -0.00516 2.72529 R15 2.07986 0.00045 -0.00076 0.00085 0.00010 2.07996 R16 2.94015 0.00605 -0.00300 0.00796 0.00458 2.94473 R17 2.07759 0.00114 -0.00253 0.00196 -0.00057 2.07702 R18 2.07955 0.00125 0.00117 0.00137 0.00255 2.08210 R19 2.95761 0.00157 -0.00149 -0.01558 -0.01792 2.93969 R20 2.07831 0.00234 0.00308 0.00269 0.00577 2.08408 R21 2.09684 -0.00183 -0.00965 -0.00653 -0.01619 2.08065 R22 2.79368 -0.00787 0.00830 -0.01991 -0.01120 2.78248 R23 2.84176 -0.02116 0.03077 -0.14630 -0.11534 2.72642 R24 2.08540 -0.00558 0.00171 -0.01288 -0.01117 2.07423 R25 2.06943 -0.00178 -0.00060 -0.00406 -0.00466 2.06477 A1 2.02302 0.00073 -0.00418 0.00551 -0.00207 2.02095 A2 2.19467 -0.00084 -0.00240 0.01206 0.00710 2.20177 A3 2.03293 0.00087 0.00689 0.01536 0.01975 2.05267 A4 2.00143 -0.00263 0.00927 -0.01648 -0.00917 1.99226 A5 2.22948 -0.00202 -0.00139 -0.00790 -0.01051 2.21897 A6 2.04287 0.00469 -0.00360 0.03202 0.02735 2.07022 A7 1.69272 0.00193 0.00338 0.02531 0.02823 1.72095 A8 1.98745 -0.00001 -0.00023 0.00035 0.00085 1.98830 A9 1.86796 -0.00144 -0.00073 -0.01640 -0.01718 1.85078 A10 2.04386 -0.00217 -0.01208 -0.02532 -0.03702 2.00684 A11 1.96535 -0.00061 -0.00491 -0.00327 -0.00782 1.95753 A12 1.89432 0.00214 0.01379 0.01863 0.03174 1.92606 A13 1.80458 0.00011 0.01102 0.00823 0.01869 1.82327 A14 1.91706 -0.00029 0.00244 -0.00443 -0.00135 1.91571 A15 2.20249 0.00087 -0.00179 0.00954 0.00778 2.21027 A16 2.00250 -0.00047 -0.01181 -0.00317 -0.01526 1.98724 A17 1.73406 -0.00023 0.00217 -0.00612 -0.00410 1.72996 A18 1.80451 -0.00008 -0.00406 -0.00454 -0.00883 1.79569 A19 1.90082 0.00212 -0.00679 0.01072 0.00326 1.90408 A20 1.90477 -0.00030 0.01500 0.00785 0.02291 1.92768 A21 1.77502 -0.00415 -0.00082 -0.04387 -0.04508 1.72993 A22 1.87441 -0.00007 -0.00337 0.01091 0.00775 1.88216 A23 2.20279 0.00173 -0.00354 0.00788 0.00388 2.20667 A24 1.79066 0.00031 0.00413 0.00603 0.01025 1.80091 A25 1.96659 0.00050 -0.00574 0.00252 -0.00410 1.96249 A26 1.90449 0.00053 0.02170 0.02875 0.05263 1.95712 A27 1.74766 0.00144 0.00987 0.01178 0.02186 1.76952 A28 1.96757 0.00065 0.00052 -0.00267 -0.00525 1.96232 A29 1.76722 -0.00079 -0.00253 -0.00605 -0.00829 1.75893 A30 2.09902 -0.00229 -0.02435 -0.03513 -0.06096 2.03807 A31 1.94372 -0.00126 0.00134 -0.01644 -0.01465 1.92907 A32 1.93850 0.00076 -0.01339 0.01303 -0.00099 1.93750 A33 1.85839 0.00127 0.00823 0.01449 0.02246 1.88085 A34 1.84655 0.00039 -0.00113 0.00463 0.00338 1.84993 A35 1.94548 0.00024 -0.00369 -0.01393 -0.01831 1.92717 A36 1.93285 -0.00145 0.00844 -0.00222 0.00718 1.94003 A37 1.96447 -0.00108 -0.00615 -0.00183 -0.00893 1.95553 A38 1.89662 0.00173 -0.00695 0.01121 0.00327 1.89989 A39 1.93334 -0.00201 0.00480 -0.02802 -0.02262 1.91072 A40 1.91307 0.00066 -0.01393 0.00996 -0.00463 1.90844 A41 1.89368 0.00132 0.01069 0.01427 0.02538 1.91906 A42 1.85975 -0.00058 0.01373 -0.00562 0.00828 1.86803 A43 1.78183 -0.00148 0.00357 -0.01071 -0.00741 1.77442 A44 1.81288 -0.00045 -0.00600 -0.00531 -0.01258 1.80030 A45 1.88146 0.00538 -0.00872 0.02606 0.01707 1.89852 A46 1.91014 -0.00047 -0.00105 0.00882 0.00782 1.91796 A47 1.83765 0.00196 -0.00143 0.01489 0.01323 1.85088 A48 1.95129 -0.00561 -0.00012 -0.03892 -0.03908 1.91221 A49 1.99760 0.00399 -0.00265 0.02150 0.01854 2.01614 A50 3.79159 0.00491 -0.00977 0.03488 0.02489 3.81649 A51 4.24041 0.00289 -0.01013 0.01525 0.00534 4.24575 D1 0.03569 0.00057 0.04602 0.02099 0.06744 0.10313 D2 3.02463 0.00123 0.07097 0.08534 0.15537 -3.10319 D3 2.89493 0.00395 0.04844 0.16300 0.21205 3.10698 D4 -0.39931 0.00461 0.07339 0.22735 0.29997 -0.09934 D5 -0.79426 0.00044 -0.04426 -0.01674 -0.06045 -0.85472 D6 -2.99379 -0.00118 -0.05696 -0.03719 -0.09248 -3.08628 D7 1.07029 0.00041 -0.04388 -0.01699 -0.06041 1.00988 D8 2.60272 -0.00233 -0.04508 -0.14481 -0.19040 2.41233 D9 0.40319 -0.00395 -0.05778 -0.16527 -0.22243 0.18077 D10 -1.81591 -0.00237 -0.04470 -0.14506 -0.19035 -2.00626 D11 1.05662 -0.00131 -0.03499 -0.02419 -0.05953 0.99709 D12 -3.06597 -0.00270 -0.04730 -0.03836 -0.08552 3.13169 D13 -0.97261 -0.00102 -0.03082 -0.02610 -0.05715 -1.02976 D14 -1.94954 -0.00136 -0.05722 -0.07812 -0.13619 -2.08573 D15 0.21105 -0.00274 -0.06953 -0.09229 -0.16218 0.04887 D16 2.30441 -0.00106 -0.05305 -0.08003 -0.13381 2.17060 D17 -1.46449 0.00141 0.00956 0.02231 0.03252 -1.43197 D18 0.68053 0.00077 0.00321 0.02108 0.02469 0.70521 D19 2.85671 0.00114 -0.00205 0.01797 0.01671 2.87342 D20 2.70018 0.00111 0.01317 0.01636 0.02997 2.73015 D21 -1.43799 0.00047 0.00681 0.01513 0.02213 -1.41585 D22 0.73820 0.00084 0.00155 0.01202 0.01416 0.75236 D23 0.48593 0.00057 0.00901 0.01550 0.02479 0.51073 D24 2.63095 -0.00007 0.00265 0.01427 0.01696 2.64791 D25 -1.47606 0.00030 -0.00261 0.01116 0.00899 -1.46707 D26 0.72930 0.00206 -0.00410 0.04159 0.03673 0.76603 D27 -1.39299 0.00073 0.02414 0.02239 0.04611 -1.34688 D28 2.85282 0.00155 0.00886 0.03849 0.04700 2.89982 D29 -1.11001 0.00081 -0.00554 0.02195 0.01607 -1.09394 D30 3.05090 -0.00052 0.02270 0.00275 0.02544 3.07634 D31 1.01352 0.00031 0.00743 0.01884 0.02634 1.03985 D32 2.88136 0.00243 0.00291 0.04307 0.04585 2.92721 D33 0.75908 0.00110 0.03115 0.02387 0.05523 0.81431 D34 -1.27830 0.00193 0.01588 0.03996 0.05612 -1.22218 D35 0.76026 -0.00105 -0.00591 -0.02722 -0.03313 0.72713 D36 -1.28108 -0.00199 -0.00670 -0.05074 -0.05766 -1.33873 D37 3.11863 -0.00044 -0.01558 -0.04109 -0.05636 3.06227 D38 -1.32702 -0.00052 -0.01030 -0.02557 -0.03555 -1.36257 D39 2.91483 -0.00146 -0.01109 -0.04909 -0.06008 2.85476 D40 1.03136 0.00009 -0.01997 -0.03944 -0.05878 0.97257 D41 3.04449 -0.00014 -0.00263 -0.01592 -0.01825 3.02624 D42 1.00316 -0.00108 -0.00343 -0.03944 -0.04278 0.96038 D43 -0.88031 0.00047 -0.01231 -0.02979 -0.04148 -0.92180 D44 2.63492 0.00234 0.02497 0.06717 0.09147 2.72639 D45 0.64006 0.00195 0.00928 0.05664 0.06584 0.70591 D46 -1.42584 0.00256 0.02256 0.06368 0.08634 -1.33950 D47 0.31889 0.00072 0.02188 0.02066 0.04221 0.36110 D48 2.48401 0.00233 0.04667 0.05908 0.10590 2.58991 D49 -1.53317 -0.00068 0.01381 0.00947 0.02290 -1.51027 D50 2.37946 0.00146 0.03420 0.04180 0.07580 2.45526 D51 -1.73860 0.00307 0.05898 0.08021 0.13949 -1.59912 D52 0.52740 0.00006 0.02612 0.03061 0.05649 0.58389 D53 -1.79466 0.00323 0.03388 0.06837 0.10248 -1.69218 D54 0.37046 0.00484 0.05867 0.10679 0.16617 0.53663 D55 2.63646 0.00183 0.02581 0.05719 0.08317 2.71964 D56 0.73844 -0.00133 0.00666 0.00050 0.00682 0.74526 D57 2.90580 -0.00122 -0.00708 -0.02310 -0.03080 2.87500 D58 -1.23222 0.00027 -0.01035 0.00462 -0.00593 -1.23815 D59 0.93017 -0.00075 0.00453 0.00189 0.00654 0.93671 D60 2.98349 -0.00058 -0.00499 0.00554 0.00086 2.98435 D61 -1.19398 -0.00111 0.00311 0.01933 0.02338 -1.17060 D62 2.95089 -0.00001 0.00078 0.00640 0.00638 2.95727 D63 -1.27897 0.00017 -0.00875 0.01006 0.00069 -1.27828 D64 0.82674 -0.00037 -0.00064 0.02384 0.02322 0.84995 D65 -1.15218 -0.00131 -0.01944 -0.02511 -0.04299 -1.19516 D66 0.90115 -0.00114 -0.02897 -0.02146 -0.04868 0.85248 D67 3.00686 -0.00168 -0.02087 -0.00767 -0.02615 2.98071 D68 0.33252 -0.00229 0.00678 -0.03942 -0.03253 0.29999 D69 2.44542 -0.00036 -0.01811 -0.01941 -0.03746 2.40795 D70 -1.81339 0.00005 -0.00286 -0.01270 -0.01566 -1.82904 D71 -1.79052 -0.00171 0.00199 -0.02039 -0.01800 -1.80852 D72 0.32239 0.00023 -0.02289 -0.00038 -0.02294 0.29944 D73 2.34677 0.00063 -0.00764 0.00633 -0.00113 2.34563 D74 2.44185 -0.00142 0.00026 -0.01593 -0.01520 2.42666 D75 -1.72843 0.00051 -0.02462 0.00407 -0.02013 -1.74856 D76 0.29595 0.00092 -0.00937 0.01078 0.00167 0.29762 D77 -0.34506 -0.00010 0.00090 0.01132 0.01239 -0.33267 D78 1.69771 -0.00298 0.01103 -0.00393 0.00706 1.70477 D79 -2.43039 0.00273 0.00635 0.03582 0.04241 -2.38797 D80 -0.21433 -0.00120 -0.00634 -0.04238 -0.04795 -0.26229 D81 1.79731 0.00131 -0.01351 -0.03010 -0.04356 1.75374 Item Value Threshold Converged? Maximum Force 0.021159 0.000450 NO RMS Force 0.003139 0.000300 NO Maximum Displacement 0.340434 0.001800 NO RMS Displacement 0.055749 0.001200 NO Predicted change in Energy=-1.027487D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.378430 -0.939547 0.926739 2 6 0 -4.358874 -0.529829 0.136697 3 6 0 -4.473201 0.923578 -0.329792 4 6 0 -4.553227 1.606089 1.056710 5 6 0 -6.035881 1.467382 1.470300 6 6 0 -6.530904 0.059920 1.102300 7 1 0 -3.636938 1.255934 -0.964108 8 1 0 -3.478574 -1.093391 -0.136946 9 1 0 -5.508111 -1.930870 1.337583 10 1 0 -3.841002 1.115300 1.760119 11 1 0 -6.671877 2.214006 0.913243 12 1 0 -7.298756 -0.310603 1.798422 13 6 0 -6.972187 0.283292 -0.375409 14 1 0 -7.185205 -0.678153 -0.863558 15 1 0 -7.907957 0.862816 -0.424944 16 6 0 -5.815794 1.020394 -1.109830 17 1 0 -5.678884 0.578942 -2.111154 18 1 0 -6.079040 2.079251 -1.257485 19 8 0 -5.956505 2.027749 2.796770 20 8 0 -4.367601 3.009823 1.337955 21 6 0 -5.085830 3.194379 2.575553 22 1 0 -5.696233 4.099129 2.458767 23 1 0 -4.380173 3.207112 3.409654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353340 0.000000 3 C 2.422714 1.530711 0.000000 4 C 2.679201 2.333741 1.547454 0.000000 5 C 2.553627 2.929113 2.445000 1.545497 0.000000 6 C 1.535562 2.449063 2.651591 2.510762 1.536692 7 H 3.380567 2.218538 1.100978 2.246308 3.424322 8 H 2.182785 1.080468 2.257131 3.141160 3.959877 9 H 1.080894 2.173888 3.463965 3.674340 3.441551 10 H 2.698259 2.368573 2.191839 1.114864 2.241751 11 H 3.408531 3.671735 2.836285 2.208806 1.127941 12 H 2.200693 3.384124 3.746499 3.429545 2.205391 13 C 2.393948 2.784390 2.580113 3.106787 2.384404 14 H 2.556936 3.001776 3.194592 3.979007 3.372115 15 H 3.387339 3.853686 3.436611 3.741921 2.731689 16 C 2.860117 2.465693 1.555760 2.575075 2.627796 17 H 3.409527 2.832778 2.178462 3.515323 3.707234 18 H 3.791415 3.421990 2.185157 2.812025 2.795900 19 O 3.554719 4.021146 3.632461 2.274818 1.442162 20 O 4.097365 3.737946 2.673004 1.443615 2.275917 21 C 4.460218 4.510677 3.738031 2.261242 2.259800 22 H 5.276017 5.348625 4.399544 3.080174 2.831698 23 H 4.935196 4.967638 4.382537 2.851239 3.086927 6 7 8 9 10 6 C 0.000000 7 H 3.751737 0.000000 8 H 3.490355 2.495717 0.000000 9 H 2.250491 4.353709 2.644735 0.000000 10 H 2.963465 2.735476 2.934029 3.498133 0.000000 11 H 2.166957 3.695024 4.715820 4.326016 3.152492 12 H 1.100668 4.847114 4.353412 2.458464 3.740418 13 C 1.558284 3.523704 3.762640 3.159173 3.880339 14 H 2.199422 4.042400 3.799935 3.037592 4.613441 15 H 2.207576 4.322828 4.850683 4.082946 4.623675 16 C 2.515435 2.196390 3.298059 3.846357 3.485027 17 H 3.364759 2.437945 3.396404 4.268735 4.318824 18 H 3.138545 2.593797 4.252492 4.810551 3.878652 19 O 2.659608 4.485565 4.948570 4.242752 2.526373 20 O 3.665699 2.984877 4.449952 5.070623 2.011156 21 C 3.752805 4.287897 5.322208 5.289524 2.556775 22 H 4.341876 4.903114 6.214339 6.136231 3.582350 23 H 4.455822 4.846575 5.646732 5.653723 2.717968 11 12 13 14 15 11 H 0.000000 12 H 2.747758 0.000000 13 C 2.340612 2.277037 0.000000 14 H 3.432945 2.689632 1.099110 0.000000 15 H 2.268117 2.586773 1.101801 1.757651 0.000000 16 C 2.500082 3.525430 1.555616 2.195677 2.207045 17 H 3.578609 4.324356 2.184686 2.325035 2.809387 18 H 2.254256 4.066654 2.191173 2.997008 2.348995 19 O 2.023394 2.875105 3.759981 4.714828 3.942674 20 O 2.474549 4.452969 4.141674 5.136800 4.500176 21 C 2.497989 4.217330 4.554222 5.588502 4.733241 22 H 2.625683 4.738130 4.921506 6.006438 4.866337 23 H 3.531322 4.846495 5.440033 6.420578 5.713592 16 17 18 19 20 16 C 0.000000 17 H 1.102848 0.000000 18 H 1.101035 1.771949 0.000000 19 O 4.036841 5.124825 4.056433 0.000000 20 O 3.470842 4.418711 3.245196 2.370069 0.000000 21 C 4.340634 5.399763 4.113654 1.472425 1.442762 22 H 4.714636 5.768552 4.246996 2.114853 2.051358 23 H 5.221923 6.250860 5.093172 2.061880 2.081109 21 22 23 21 C 0.000000 22 H 1.097636 0.000000 23 H 1.092630 1.852538 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 -1.539621 -0.577402 -1.289681 2 6 0 -1.573809 0.772379 -1.197756 3 6 0 -0.787830 1.339454 -0.012961 4 6 0 0.596940 0.732118 -0.341851 5 6 0 0.525580 -0.711128 0.206338 6 6 0 -0.849788 -1.308869 -0.129062 7 1 0 -0.809978 2.438257 0.052574 8 1 0 -2.038100 1.461676 -1.888201 9 1 0 -2.048941 -1.179284 -2.029048 10 1 0 0.782313 0.788872 -1.439729 11 1 0 0.638549 -0.712412 1.328606 12 1 0 -0.806700 -2.396626 -0.291532 13 6 0 -1.687464 -0.813574 1.087996 14 1 0 -2.758029 -0.996201 0.918941 15 1 0 -1.424926 -1.371058 2.001370 16 6 0 -1.417423 0.708494 1.262143 17 1 0 -2.366333 1.224850 1.483999 18 1 0 -0.750542 0.875808 2.122116 19 8 0 1.804410 -1.193761 -0.253542 20 8 0 1.866582 1.127711 0.219878 21 6 0 2.681324 -0.051093 0.052019 22 1 0 3.197548 -0.221045 1.005661 23 1 0 3.329753 0.073295 -0.818560 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0710779 1.0493748 0.9591301 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3357124908 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999570 0.029141 0.003068 -0.000471 Ang= 3.36 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) = -0.603328374006E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 0.004594680 0.003778207 -0.006856408 2 6 -0.006864278 -0.004187632 0.007978732 3 6 0.001617845 -0.001213550 0.000005183 4 6 0.002103735 -0.006880721 -0.008333979 5 6 -0.005480360 0.000914464 -0.001012567 6 6 0.009396339 -0.006813767 0.004761410 7 1 0.001645697 0.001823814 0.001739749 8 1 -0.003182948 -0.000432929 0.000173787 9 1 0.002269435 0.002105661 0.001226360 10 1 0.000938589 -0.003047668 0.000698400 11 1 -0.000542017 0.000198651 0.001935269 12 1 -0.002724970 0.000058865 -0.002524750 13 6 -0.002679703 0.001609176 -0.001464213 14 1 -0.000709417 -0.002201912 -0.000621927 15 1 -0.000241600 0.000474474 -0.000471151 16 6 -0.000943494 -0.000867641 -0.003836610 17 1 0.000192115 0.000447281 -0.000933399 18 1 0.000295773 0.001839161 -0.001490720 19 8 -0.000762600 0.002669530 0.006107000 20 8 0.006325975 0.006408616 -0.013058245 21 6 -0.005625205 0.004257002 0.013464146 22 1 -0.000324209 -0.000492843 -0.000337687 23 1 0.000700621 -0.000446239 0.002851617 ------------------------------------------------------------------- Cartesian Forces: Max 0.013464146 RMS 0.004104807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016321687 RMS 0.002259985 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= -7.51D-03 DEPred=-1.03D-02 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 7.62D-01 DXNew= 5.0454D+00 2.2872D+00 Trust test= 7.31D-01 RLast= 7.62D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00419 0.00452 0.00701 0.00848 0.01084 Eigenvalues --- 0.01172 0.01720 0.02100 0.02853 0.03207 Eigenvalues --- 0.03663 0.03843 0.03891 0.04301 0.04500 Eigenvalues --- 0.04651 0.04839 0.05161 0.05293 0.06324 Eigenvalues --- 0.06998 0.07274 0.07511 0.07573 0.07767 Eigenvalues --- 0.07965 0.08187 0.08837 0.09360 0.10182 Eigenvalues --- 0.10932 0.11524 0.12442 0.13784 0.14945 Eigenvalues --- 0.15556 0.15999 0.16479 0.18089 0.18937 Eigenvalues --- 0.19598 0.21066 0.22675 0.24564 0.27706 Eigenvalues --- 0.28689 0.29779 0.30901 0.31307 0.31381 Eigenvalues --- 0.31447 0.31507 0.31667 0.35445 0.36371 Eigenvalues --- 0.37061 0.37201 0.37250 0.37470 0.37791 Eigenvalues --- 0.38362 0.43489 0.49974 RFO step: Lambda=-4.25386319D-03 EMin= 4.18916498D-03 Quartic linear search produced a step of 0.00995. Iteration 1 RMS(Cart)= 0.02807769 RMS(Int)= 0.00081813 Iteration 2 RMS(Cart)= 0.00084344 RMS(Int)= 0.00015246 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00015246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55744 -0.01075 0.00029 -0.02717 -0.02670 2.53074 R2 2.90179 -0.00265 -0.00004 -0.01645 -0.01636 2.88543 R3 2.04259 -0.00174 0.00003 -0.00441 -0.00438 2.03821 R4 2.89262 0.00154 0.00025 0.00337 0.00363 2.89625 R5 2.04179 -0.00241 0.00007 -0.00562 -0.00555 2.03624 R6 2.92426 -0.00101 0.00005 0.00055 0.00037 2.92463 R7 2.08055 0.00080 -0.00003 0.00127 0.00124 2.08178 R8 2.93996 0.00383 0.00023 0.03642 0.03673 2.97669 R9 2.92057 0.00375 -0.00011 0.01765 0.01736 2.93792 R10 2.10679 0.00238 0.00009 0.00890 0.00899 2.11578 R11 2.72804 0.00892 -0.00023 0.01476 0.01460 2.74264 R12 2.90393 0.00339 0.00007 0.01335 0.01356 2.91749 R13 2.13150 -0.00052 -0.00009 -0.00383 -0.00392 2.12757 R14 2.72529 0.00795 -0.00005 0.01920 0.01924 2.74453 R15 2.07996 0.00028 0.00000 0.00057 0.00057 2.08053 R16 2.94473 0.00548 0.00005 0.02425 0.02421 2.96894 R17 2.07702 0.00234 -0.00001 0.00532 0.00532 2.08233 R18 2.08210 0.00048 0.00003 0.00165 0.00167 2.08377 R19 2.93969 0.00297 -0.00018 0.00321 0.00300 2.94269 R20 2.08408 0.00069 0.00006 0.00316 0.00322 2.08730 R21 2.08065 0.00190 -0.00016 0.00055 0.00039 2.08104 R22 2.78248 0.00125 -0.00011 -0.00265 -0.00281 2.77967 R23 2.72642 0.01632 -0.00115 0.07062 0.06941 2.79584 R24 2.07423 -0.00019 -0.00011 -0.00422 -0.00433 2.06990 R25 2.06477 0.00262 -0.00005 0.00490 0.00485 2.06962 A1 2.02095 0.00226 -0.00002 0.00686 0.00622 2.02717 A2 2.20177 -0.00215 0.00007 -0.00655 -0.00733 2.19444 A3 2.05267 -0.00002 0.00020 0.00773 0.00714 2.05981 A4 1.99226 0.00167 -0.00009 0.00537 0.00526 1.99751 A5 2.21897 -0.00242 -0.00010 -0.01366 -0.01386 2.20511 A6 2.07022 0.00076 0.00027 0.00934 0.00954 2.07976 A7 1.72095 -0.00210 0.00028 0.00023 0.00044 1.72139 A8 1.98830 0.00154 0.00001 0.00830 0.00826 1.99656 A9 1.85078 -0.00005 -0.00017 -0.00214 -0.00235 1.84844 A10 2.00684 -0.00125 -0.00037 -0.02379 -0.02406 1.98277 A11 1.95753 0.00229 -0.00008 -0.00095 -0.00101 1.95651 A12 1.92606 -0.00038 0.00032 0.01782 0.01801 1.94407 A13 1.82327 0.00195 0.00019 0.01711 0.01720 1.84047 A14 1.91571 -0.00158 -0.00001 -0.01746 -0.01737 1.89834 A15 2.21027 0.00064 0.00008 0.00494 0.00492 2.21519 A16 1.98724 -0.00103 -0.00015 -0.01441 -0.01458 1.97267 A17 1.72996 -0.00133 -0.00004 -0.00337 -0.00344 1.72651 A18 1.79569 0.00114 -0.00009 0.01129 0.01125 1.80694 A19 1.90408 -0.00402 0.00003 -0.02034 -0.02019 1.88390 A20 1.92768 0.00081 0.00023 0.01617 0.01630 1.94398 A21 1.72993 0.00277 -0.00045 0.00731 0.00667 1.73660 A22 1.88216 0.00153 0.00008 -0.00154 -0.00134 1.88083 A23 2.20667 0.00050 0.00004 -0.00220 -0.00229 2.20438 A24 1.80091 -0.00135 0.00010 0.00547 0.00554 1.80645 A25 1.96249 0.00032 -0.00004 -0.00107 -0.00112 1.96136 A26 1.95712 0.00085 0.00052 0.02072 0.02140 1.97852 A27 1.76952 -0.00074 0.00022 0.01201 0.01214 1.78166 A28 1.96232 -0.00084 -0.00005 0.00611 0.00548 1.96780 A29 1.75893 0.00159 -0.00008 -0.00087 -0.00087 1.75806 A30 2.03807 -0.00112 -0.00061 -0.04001 -0.04058 1.99748 A31 1.92907 -0.00052 -0.00015 -0.00662 -0.00673 1.92234 A32 1.93750 0.00049 -0.00001 -0.00153 -0.00153 1.93598 A33 1.88085 0.00009 0.00022 0.01190 0.01204 1.89289 A34 1.84993 -0.00001 0.00003 0.00183 0.00183 1.85177 A35 1.92717 -0.00039 -0.00018 -0.00336 -0.00353 1.92364 A36 1.94003 0.00032 0.00007 -0.00275 -0.00263 1.93740 A37 1.95553 -0.00269 -0.00009 -0.01847 -0.01852 1.93701 A38 1.89989 0.00084 0.00003 0.00401 0.00405 1.90394 A39 1.91072 0.00045 -0.00022 0.00063 0.00040 1.91112 A40 1.90844 0.00073 -0.00005 0.00566 0.00557 1.91401 A41 1.91906 0.00170 0.00025 0.00651 0.00671 1.92577 A42 1.86803 -0.00096 0.00008 0.00261 0.00266 1.87068 A43 1.77442 0.00099 -0.00007 0.00743 0.00733 1.78175 A44 1.80030 -0.00050 -0.00013 -0.01210 -0.01237 1.78792 A45 1.89852 -0.00137 0.00017 -0.00468 -0.00470 1.89382 A46 1.91796 0.00019 0.00008 0.00307 0.00321 1.92118 A47 1.85088 -0.00084 0.00013 0.00630 0.00639 1.85727 A48 1.91221 0.00205 -0.00039 0.01614 0.01570 1.92791 A49 2.01614 0.00008 0.00018 0.01653 0.01658 2.03272 A50 3.81649 -0.00118 0.00025 -0.00160 -0.00149 3.81500 A51 4.24575 0.00093 0.00005 0.04615 0.04621 4.29196 D1 0.10313 -0.00041 0.00067 0.03580 0.03657 0.13970 D2 -3.10319 -0.00026 0.00155 0.05588 0.05742 -3.04577 D3 3.10698 0.00048 0.00211 0.10721 0.10903 -3.06718 D4 -0.09934 0.00063 0.00298 0.12730 0.12989 0.03055 D5 -0.85472 -0.00123 -0.00060 -0.03844 -0.03908 -0.89379 D6 -3.08628 -0.00105 -0.00092 -0.06330 -0.06415 3.13276 D7 1.00988 0.00032 -0.00060 -0.03387 -0.03445 0.97543 D8 2.41233 -0.00184 -0.00189 -0.10230 -0.10451 2.30782 D9 0.18077 -0.00166 -0.00221 -0.12715 -0.12958 0.05118 D10 -2.00626 -0.00029 -0.00189 -0.09773 -0.09988 -2.10614 D11 0.99709 0.00047 -0.00059 -0.03025 -0.03077 0.96632 D12 3.13169 -0.00160 -0.00085 -0.05452 -0.05530 3.07639 D13 -1.02976 -0.00118 -0.00057 -0.02864 -0.02912 -1.05889 D14 -2.08573 0.00047 -0.00135 -0.04757 -0.04908 -2.13481 D15 0.04887 -0.00161 -0.00161 -0.07184 -0.07360 -0.02473 D16 2.17060 -0.00118 -0.00133 -0.04596 -0.04743 2.12317 D17 -1.43197 0.00093 0.00032 0.01458 0.01508 -1.41688 D18 0.70521 0.00001 0.00025 -0.00180 -0.00151 0.70371 D19 2.87342 0.00059 0.00017 0.00050 0.00077 2.87419 D20 2.73015 0.00101 0.00030 0.01553 0.01593 2.74608 D21 -1.41585 0.00009 0.00022 -0.00085 -0.00066 -1.41651 D22 0.75236 0.00066 0.00014 0.00145 0.00161 0.75397 D23 0.51073 0.00057 0.00025 0.01197 0.01234 0.52306 D24 2.64791 -0.00034 0.00017 -0.00441 -0.00425 2.64365 D25 -1.46707 0.00023 0.00009 -0.00211 -0.00198 -1.46905 D26 0.76603 -0.00147 0.00037 0.00030 0.00055 0.76658 D27 -1.34688 -0.00123 0.00046 0.00233 0.00271 -1.34417 D28 2.89982 -0.00080 0.00047 -0.00343 -0.00302 2.89680 D29 -1.09394 0.00002 0.00016 0.00153 0.00166 -1.09228 D30 3.07634 0.00026 0.00025 0.00356 0.00382 3.08016 D31 1.03985 0.00069 0.00026 -0.00220 -0.00191 1.03794 D32 2.92721 0.00016 0.00046 0.01965 0.02012 2.94734 D33 0.81431 0.00040 0.00055 0.02169 0.02228 0.83659 D34 -1.22218 0.00082 0.00056 0.01592 0.01655 -1.20563 D35 0.72713 -0.00067 -0.00033 -0.01114 -0.01148 0.71564 D36 -1.33873 -0.00057 -0.00057 -0.00645 -0.00701 -1.34574 D37 3.06227 -0.00055 -0.00056 -0.02041 -0.02107 3.04120 D38 -1.36257 0.00054 -0.00035 0.00691 0.00659 -1.35598 D39 2.85476 0.00064 -0.00060 0.01160 0.01107 2.86583 D40 0.97257 0.00067 -0.00058 -0.00235 -0.00300 0.96958 D41 3.02624 0.00027 -0.00018 0.00039 0.00017 3.02641 D42 0.96038 0.00036 -0.00043 0.00508 0.00465 0.96503 D43 -0.92180 0.00039 -0.00041 -0.00888 -0.00941 -0.93121 D44 2.72639 0.00092 0.00091 0.04082 0.04154 2.76793 D45 0.70591 -0.00087 0.00065 0.01798 0.01853 0.72443 D46 -1.33950 0.00034 0.00086 0.03116 0.03196 -1.30755 D47 0.36110 0.00089 0.00042 0.01982 0.02013 0.38123 D48 2.58991 0.00162 0.00105 0.05246 0.05350 2.64341 D49 -1.51027 0.00085 0.00023 0.00703 0.00721 -1.50306 D50 2.45526 0.00047 0.00075 0.02675 0.02744 2.48270 D51 -1.59912 0.00119 0.00139 0.05938 0.06081 -1.53831 D52 0.58389 0.00042 0.00056 0.01395 0.01452 0.59840 D53 -1.69218 0.00052 0.00102 0.03145 0.03239 -1.65979 D54 0.53663 0.00124 0.00165 0.06409 0.06576 0.60239 D55 2.71964 0.00047 0.00083 0.01866 0.01946 2.73910 D56 0.74526 0.00098 0.00007 -0.00857 -0.00870 0.73655 D57 2.87500 -0.00164 -0.00031 -0.03144 -0.03197 2.84303 D58 -1.23815 -0.00041 -0.00006 -0.02968 -0.02991 -1.26806 D59 0.93671 0.00017 0.00007 0.01374 0.01372 0.95043 D60 2.98435 0.00014 0.00001 0.01091 0.01086 2.99521 D61 -1.17060 0.00091 0.00023 0.01433 0.01456 -1.15605 D62 2.95727 0.00079 0.00006 0.01603 0.01602 2.97329 D63 -1.27828 0.00076 0.00001 0.01320 0.01316 -1.26511 D64 0.84995 0.00152 0.00023 0.01662 0.01686 0.86682 D65 -1.19516 0.00027 -0.00043 0.00137 0.00110 -1.19406 D66 0.85248 0.00024 -0.00048 -0.00146 -0.00176 0.85071 D67 2.98071 0.00101 -0.00026 0.00196 0.00193 2.98264 D68 0.29999 -0.00061 -0.00032 -0.00880 -0.00914 0.29085 D69 2.40795 -0.00081 -0.00037 -0.01190 -0.01230 2.39565 D70 -1.82904 -0.00055 -0.00016 -0.00161 -0.00177 -1.83081 D71 -1.80852 0.00020 -0.00018 -0.00615 -0.00631 -1.81483 D72 0.29944 0.00001 -0.00023 -0.00924 -0.00947 0.28997 D73 2.34563 0.00026 -0.00001 0.00105 0.00107 2.34670 D74 2.42666 0.00026 -0.00015 -0.00460 -0.00475 2.42191 D75 -1.74856 0.00006 -0.00020 -0.00769 -0.00791 -1.75647 D76 0.29762 0.00032 0.00002 0.00260 0.00263 0.30025 D77 -0.33267 0.00110 0.00012 0.02725 0.02728 -0.30539 D78 1.70477 0.00017 0.00007 -0.01890 -0.01893 1.68583 D79 -2.38797 -0.00017 0.00042 0.00735 0.00782 -2.38016 D80 -0.26229 0.00007 -0.00048 -0.02962 -0.03003 -0.29232 D81 1.75374 -0.00057 -0.00043 -0.01589 -0.01638 1.73736 Item Value Threshold Converged? Maximum Force 0.016322 0.000450 NO RMS Force 0.002260 0.000300 NO Maximum Displacement 0.176823 0.001800 NO RMS Displacement 0.028080 0.001200 NO Predicted change in Energy=-2.417593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.365247 -0.922516 0.940646 2 6 0 -4.368149 -0.531951 0.136442 3 6 0 -4.470301 0.920831 -0.340992 4 6 0 -4.561789 1.613218 1.040112 5 6 0 -6.048499 1.477202 1.473962 6 6 0 -6.525364 0.057559 1.098799 7 1 0 -3.617117 1.260918 -0.949280 8 1 0 -3.515700 -1.122260 -0.156719 9 1 0 -5.440535 -1.880150 1.431154 10 1 0 -3.852283 1.108346 1.743856 11 1 0 -6.703660 2.214342 0.930861 12 1 0 -7.322481 -0.312842 1.761780 13 6 0 -6.970949 0.282805 -0.390853 14 1 0 -7.184469 -0.684536 -0.873444 15 1 0 -7.908285 0.861656 -0.438269 16 6 0 -5.822480 1.017600 -1.143169 17 1 0 -5.683367 0.565804 -2.141448 18 1 0 -6.082701 2.076302 -1.298620 19 8 0 -5.958187 2.027567 2.814946 20 8 0 -4.373209 3.024347 1.322145 21 6 0 -5.077591 3.188322 2.612825 22 1 0 -5.676085 4.097484 2.490322 23 1 0 -4.362737 3.182651 3.442528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339212 0.000000 3 C 2.416910 1.532630 0.000000 4 C 2.661838 2.335779 1.547649 0.000000 5 C 2.551451 2.940958 2.468667 1.554681 0.000000 6 C 1.526903 2.434591 2.653586 2.505822 1.543869 7 H 3.375672 2.226481 1.101633 2.230291 3.439549 8 H 2.159845 1.077533 2.262618 3.163787 3.978869 9 H 1.078577 2.154978 3.453599 3.623358 3.412222 10 H 2.656804 2.353821 2.182590 1.119621 2.243271 11 H 3.410473 3.691591 2.877269 2.227308 1.125864 12 H 2.208332 3.379025 3.752137 3.442663 2.215880 13 C 2.409143 2.777848 2.581241 3.101889 2.398965 14 H 2.580141 2.995799 3.198034 3.977414 3.387307 15 H 3.398783 3.847727 3.439869 3.734902 2.737576 16 C 2.883644 2.480644 1.575195 2.590524 2.666775 17 H 3.437383 2.850202 2.199822 3.532327 3.746352 18 H 3.810770 3.435416 2.202726 2.827948 2.836777 19 O 3.545077 4.031593 3.660412 2.296008 1.452343 20 O 4.087470 3.748756 2.683325 1.451341 2.285455 21 C 4.447237 4.525065 3.772977 2.284827 2.273237 22 H 5.262938 5.355663 4.422825 3.084858 2.835060 23 H 4.910889 4.972776 4.409356 2.876516 3.102516 6 7 8 9 10 6 C 0.000000 7 H 3.755076 0.000000 8 H 3.467907 2.513558 0.000000 9 H 2.245446 4.342536 2.607820 0.000000 10 H 2.943741 2.707686 2.949759 3.398740 0.000000 11 H 2.170646 3.737739 4.741185 4.314005 3.164576 12 H 1.100971 4.853482 4.339053 2.471333 3.749983 13 C 1.571098 3.537900 3.737349 3.215626 3.868409 14 H 2.207911 4.064055 3.763664 3.127614 4.600886 15 H 2.218473 4.339892 4.828043 4.135460 4.612340 16 C 2.538139 2.227200 3.297472 3.894865 3.496402 17 H 3.386218 2.484721 3.389320 4.336489 4.329297 18 H 3.165264 2.620305 4.257257 4.849490 3.894659 19 O 2.673533 4.498639 4.971715 4.177690 2.535159 20 O 3.671986 2.973336 4.485166 5.020474 2.029844 21 C 3.766961 4.305400 5.356398 5.217037 2.565695 22 H 4.356444 4.910837 6.238575 6.075313 3.580281 23 H 4.464999 4.851493 5.674884 5.553307 2.729247 11 12 13 14 15 11 H 0.000000 12 H 2.731304 0.000000 13 C 2.355675 2.261018 0.000000 14 H 3.448215 2.664885 1.101923 0.000000 15 H 2.270550 2.561802 1.102686 1.761817 0.000000 16 C 2.551523 3.529704 1.557204 2.196597 2.207212 17 H 3.632871 4.323644 2.191469 2.329054 2.817553 18 H 2.318454 4.075673 2.197648 3.002815 2.355488 19 O 2.034796 2.906539 3.787748 4.739567 3.968078 20 O 2.498042 4.475300 4.147128 5.145834 4.502560 21 C 2.534115 4.245227 4.587910 5.620679 4.768162 22 H 2.652179 4.763651 4.952739 6.038035 4.902035 23 H 3.567354 4.878879 5.468701 6.445535 5.746173 16 17 18 19 20 16 C 0.000000 17 H 1.104551 0.000000 18 H 1.101240 1.775227 0.000000 19 O 4.087191 5.174758 4.115739 0.000000 20 O 3.493593 4.444932 3.269490 2.394615 0.000000 21 C 4.401634 5.463303 4.188823 1.470936 1.479493 22 H 4.765435 5.824612 4.313537 2.114124 2.052741 23 H 5.277017 6.306563 5.163407 2.067254 2.126310 21 22 23 21 C 0.000000 22 H 1.095343 0.000000 23 H 1.095197 1.862391 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 -1.500553 -0.624593 -1.291285 2 6 0 -1.574308 0.711297 -1.232564 3 6 0 -0.808995 1.338000 -0.061883 4 6 0 0.585960 0.730156 -0.344447 5 6 0 0.537183 -0.708920 0.241825 6 6 0 -0.840975 -1.315122 -0.099833 7 1 0 -0.816232 2.439557 -0.051184 8 1 0 -2.075709 1.354722 -1.936608 9 1 0 -1.913455 -1.244556 -2.071339 10 1 0 0.769283 0.747133 -1.448827 11 1 0 0.639707 -0.699090 1.362968 12 1 0 -0.812664 -2.411889 -0.191690 13 6 0 -1.700118 -0.785440 1.104184 14 1 0 -2.768488 -0.988266 0.926193 15 1 0 -1.439725 -1.313878 2.036313 16 6 0 -1.459442 0.746580 1.245168 17 1 0 -2.420148 1.257955 1.433776 18 1 0 -0.805982 0.953651 2.107050 19 8 0 1.827559 -1.196668 -0.212411 20 8 0 1.853806 1.159015 0.216835 21 6 0 2.701187 -0.041401 0.044073 22 1 0 3.212305 -0.162590 1.005244 23 1 0 3.340552 0.065128 -0.838718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0529516 1.0404813 0.9522759 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 383.3099548269 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.014957 0.004079 -0.004232 Ang= 1.84 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) = -0.619438073227E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9983 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 -0.006090842 -0.001532352 0.005658313 2 6 0.004641453 0.002520347 -0.004242264 3 6 -0.006720460 0.000799001 -0.003921329 4 6 -0.002967141 -0.000428430 -0.001774093 5 6 -0.000979606 -0.000950814 -0.001331253 6 6 0.003176918 0.001171273 -0.000049035 7 1 -0.000585842 0.000392563 0.000201659 8 1 0.000212894 0.000291356 -0.000034478 9 1 -0.000415596 -0.000857606 -0.000222049 10 1 -0.000275832 0.000119595 0.000281841 11 1 0.001129753 0.000214243 0.002531636 12 1 -0.000609411 -0.000336878 -0.000953568 13 6 0.000622561 0.001388087 0.000353176 14 1 -0.000256075 -0.000796168 0.000486600 15 1 0.000607059 -0.000063110 0.000080523 16 6 0.006526958 -0.002889964 0.004296287 17 1 0.000590147 0.000971154 0.001166036 18 1 0.000845883 0.000696729 -0.000715582 19 8 0.002909315 0.001734341 -0.001791768 20 8 -0.002025033 -0.000770825 0.004439277 21 6 0.000187969 -0.000742864 -0.004204020 22 1 -0.000519049 0.000027869 0.001044018 23 1 -0.000006022 -0.000957545 -0.001299928 ------------------------------------------------------------------- Cartesian Forces: Max 0.006720460 RMS 0.002269958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008669107 RMS 0.001143927 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= -1.61D-03 DEPred=-2.42D-03 R= 6.66D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 5.0454D+00 1.1087D+00 Trust test= 6.66D-01 RLast= 3.70D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00414 0.00447 0.00773 0.00844 0.01090 Eigenvalues --- 0.01127 0.01689 0.02081 0.02881 0.03248 Eigenvalues --- 0.03626 0.03855 0.03894 0.04322 0.04599 Eigenvalues --- 0.04729 0.04809 0.05147 0.05224 0.06295 Eigenvalues --- 0.06997 0.07221 0.07537 0.07593 0.07768 Eigenvalues --- 0.07868 0.08201 0.08798 0.09691 0.10829 Eigenvalues --- 0.10930 0.11487 0.13684 0.13963 0.15179 Eigenvalues --- 0.15708 0.16088 0.16411 0.18260 0.19080 Eigenvalues --- 0.19422 0.21296 0.22900 0.24327 0.27623 Eigenvalues --- 0.28419 0.29391 0.30796 0.31216 0.31407 Eigenvalues --- 0.31450 0.31471 0.31568 0.35951 0.36145 Eigenvalues --- 0.37078 0.37175 0.37267 0.37460 0.37760 Eigenvalues --- 0.39122 0.46636 0.50726 RFO step: Lambda=-1.20675541D-03 EMin= 4.13702733D-03 Quartic linear search produced a step of -0.19076. Iteration 1 RMS(Cart)= 0.02582764 RMS(Int)= 0.00050338 Iteration 2 RMS(Cart)= 0.00062771 RMS(Int)= 0.00006210 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00006210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53074 0.00589 0.00509 0.00534 0.01045 2.54119 R2 2.88543 -0.00198 0.00312 -0.01579 -0.01267 2.87275 R3 2.03821 0.00069 0.00084 -0.00026 0.00058 2.03879 R4 2.89625 -0.00070 -0.00069 -0.00042 -0.00109 2.89516 R5 2.03624 0.00002 0.00106 -0.00075 0.00030 2.03655 R6 2.92463 -0.00131 -0.00007 -0.01438 -0.01438 2.91025 R7 2.08178 -0.00044 -0.00024 0.00212 0.00188 2.08367 R8 2.97669 -0.00867 -0.00701 -0.05112 -0.05816 2.91853 R9 2.93792 -0.00238 -0.00331 0.00188 -0.00143 2.93649 R10 2.11578 -0.00005 -0.00171 0.00538 0.00366 2.11944 R11 2.74264 -0.00074 -0.00279 0.00982 0.00702 2.74966 R12 2.91749 -0.00137 -0.00259 -0.00458 -0.00722 2.91027 R13 2.12757 -0.00174 0.00075 -0.00639 -0.00564 2.12193 R14 2.74453 -0.00170 -0.00367 0.00428 0.00058 2.74511 R15 2.08053 -0.00002 -0.00011 0.00084 0.00073 2.08126 R16 2.96894 -0.00125 -0.00462 0.00127 -0.00336 2.96559 R17 2.08233 0.00054 -0.00101 0.00257 0.00156 2.08389 R18 2.08377 -0.00055 -0.00032 -0.00119 -0.00150 2.08227 R19 2.94269 0.00046 -0.00057 -0.00396 -0.00457 2.93812 R20 2.08730 -0.00138 -0.00061 0.00044 -0.00017 2.08713 R21 2.08104 0.00057 -0.00007 -0.00112 -0.00119 2.07985 R22 2.77967 -0.00257 0.00054 0.00219 0.00277 2.78244 R23 2.79584 -0.00461 -0.01324 -0.00263 -0.01583 2.78001 R24 2.06990 0.00019 0.00083 -0.00083 -0.00001 2.06989 R25 2.06962 -0.00098 -0.00093 -0.00064 -0.00156 2.06806 A1 2.02717 -0.00158 -0.00119 -0.00413 -0.00524 2.02193 A2 2.19444 0.00081 0.00140 -0.00220 -0.00063 2.19381 A3 2.05981 0.00076 -0.00136 0.00694 0.00574 2.06556 A4 1.99751 -0.00034 -0.00100 0.00579 0.00470 2.00221 A5 2.20511 0.00047 0.00264 -0.00183 0.00079 2.20590 A6 2.07976 -0.00012 -0.00182 -0.00455 -0.00639 2.07336 A7 1.72139 -0.00001 -0.00008 -0.00517 -0.00524 1.71614 A8 1.99656 -0.00023 -0.00158 0.00401 0.00238 1.99894 A9 1.84844 0.00051 0.00045 0.00514 0.00562 1.85406 A10 1.98277 0.00033 0.00459 -0.01271 -0.00807 1.97470 A11 1.95651 -0.00030 0.00019 -0.00064 -0.00057 1.95595 A12 1.94407 -0.00027 -0.00344 0.00893 0.00550 1.94957 A13 1.84047 0.00079 -0.00328 0.02300 0.01969 1.86016 A14 1.89834 0.00000 0.00331 -0.01056 -0.00718 1.89116 A15 2.21519 -0.00017 -0.00094 0.00470 0.00380 2.21899 A16 1.97267 -0.00028 0.00278 -0.01602 -0.01323 1.95944 A17 1.72651 -0.00050 0.00066 -0.00578 -0.00529 1.72123 A18 1.80694 0.00006 -0.00215 0.00165 -0.00055 1.80639 A19 1.88390 0.00022 0.00385 -0.00851 -0.00483 1.87906 A20 1.94398 -0.00058 -0.00311 0.01515 0.01211 1.95609 A21 1.73660 -0.00034 -0.00127 -0.01066 -0.01188 1.72472 A22 1.88083 0.00077 0.00025 0.00449 0.00474 1.88557 A23 2.20438 0.00030 0.00044 0.00480 0.00528 2.20966 A24 1.80645 -0.00059 -0.00106 -0.00298 -0.00401 1.80243 A25 1.96136 0.00097 0.00021 0.00009 0.00014 1.96150 A26 1.97852 -0.00077 -0.00408 0.01001 0.00584 1.98436 A27 1.78166 -0.00007 -0.00232 0.00665 0.00434 1.78600 A28 1.96780 0.00029 -0.00105 0.01399 0.01301 1.98081 A29 1.75806 -0.00100 0.00017 -0.00455 -0.00435 1.75371 A30 1.99748 0.00058 0.00774 -0.03004 -0.02226 1.97522 A31 1.92234 -0.00046 0.00128 -0.01032 -0.00909 1.91325 A32 1.93598 0.00016 0.00029 -0.00373 -0.00336 1.93261 A33 1.89289 -0.00026 -0.00230 0.01203 0.00961 1.90251 A34 1.85177 0.00005 -0.00035 0.00084 0.00044 1.85221 A35 1.92364 0.00060 0.00067 0.00242 0.00323 1.92686 A36 1.93740 -0.00009 0.00050 -0.00176 -0.00129 1.93611 A37 1.93701 0.00131 0.00353 0.00075 0.00419 1.94120 A38 1.90394 -0.00094 -0.00077 -0.00688 -0.00758 1.89636 A39 1.91112 -0.00080 -0.00008 0.00055 0.00043 1.91155 A40 1.91401 0.00053 -0.00106 0.00192 0.00091 1.91492 A41 1.92577 -0.00011 -0.00128 0.00387 0.00260 1.92837 A42 1.87068 -0.00005 -0.00051 -0.00038 -0.00090 1.86979 A43 1.78175 0.00016 -0.00140 0.00303 0.00152 1.78327 A44 1.78792 0.00052 0.00236 -0.00942 -0.00718 1.78075 A45 1.89382 0.00023 0.00090 -0.00172 -0.00087 1.89295 A46 1.92118 -0.00055 -0.00061 -0.00193 -0.00252 1.91866 A47 1.85727 -0.00034 -0.00122 -0.00844 -0.00971 1.84756 A48 1.92791 -0.00101 -0.00299 0.00035 -0.00264 1.92527 A49 2.03272 0.00043 -0.00316 0.00549 0.00232 2.03504 A50 3.81500 -0.00032 0.00028 -0.00365 -0.00339 3.81160 A51 4.29196 -0.00130 -0.00881 -0.00524 -0.01402 4.27794 D1 0.13970 -0.00059 -0.00698 -0.00132 -0.00832 0.13138 D2 -3.04577 -0.00048 -0.01095 -0.01749 -0.02849 -3.07426 D3 -3.06718 -0.00068 -0.02080 0.01032 -0.01041 -3.07758 D4 0.03055 -0.00057 -0.02478 -0.00585 -0.03058 -0.00003 D5 -0.89379 0.00038 0.00745 -0.01902 -0.01155 -0.90534 D6 3.13276 -0.00021 0.01224 -0.04760 -0.03537 3.09739 D7 0.97543 -0.00046 0.00657 -0.02086 -0.01430 0.96114 D8 2.30782 0.00045 0.01994 -0.02941 -0.00941 2.29841 D9 0.05118 -0.00014 0.02472 -0.05799 -0.03323 0.01795 D10 -2.10614 -0.00038 0.01905 -0.03125 -0.01216 -2.11830 D11 0.96632 -0.00031 0.00587 -0.00518 0.00061 0.96693 D12 3.07639 -0.00003 0.01055 -0.02166 -0.01112 3.06528 D13 -1.05889 -0.00014 0.00556 -0.00405 0.00157 -1.05732 D14 -2.13481 -0.00043 0.00936 0.00968 0.01897 -2.11584 D15 -0.02473 -0.00015 0.01404 -0.00680 0.00724 -0.01749 D16 2.12317 -0.00026 0.00905 0.01082 0.01993 2.14309 D17 -1.41688 -0.00034 -0.00288 0.01870 0.01587 -1.40102 D18 0.70371 -0.00022 0.00029 0.00719 0.00749 0.71119 D19 2.87419 -0.00028 -0.00015 0.00204 0.00193 2.87612 D20 2.74608 -0.00021 -0.00304 0.02277 0.01973 2.76582 D21 -1.41651 -0.00009 0.00013 0.01125 0.01135 -1.40516 D22 0.75397 -0.00015 -0.00031 0.00610 0.00580 0.75977 D23 0.52306 0.00014 -0.00235 0.02173 0.01943 0.54249 D24 2.64365 0.00026 0.00081 0.01022 0.01105 2.65470 D25 -1.46905 0.00020 0.00038 0.00507 0.00549 -1.46356 D26 0.76658 0.00068 -0.00010 0.01025 0.01017 0.77675 D27 -1.34417 -0.00019 -0.00052 0.01189 0.01136 -1.33281 D28 2.89680 0.00086 0.00058 0.01598 0.01652 2.91331 D29 -1.09228 0.00055 -0.00032 0.01389 0.01362 -1.07865 D30 3.08016 -0.00032 -0.00073 0.01552 0.01481 3.09497 D31 1.03794 0.00073 0.00037 0.01962 0.01997 1.05791 D32 2.94734 0.00058 -0.00384 0.02426 0.02048 2.96782 D33 0.83659 -0.00029 -0.00425 0.02590 0.02166 0.85825 D34 -1.20563 0.00076 -0.00316 0.02999 0.02683 -1.17880 D35 0.71564 0.00037 0.00219 -0.02758 -0.02547 0.69017 D36 -1.34574 -0.00037 0.00134 -0.03653 -0.03528 -1.38101 D37 3.04120 0.00062 0.00402 -0.03288 -0.02883 3.01237 D38 -1.35598 0.00002 -0.00126 -0.02057 -0.02184 -1.37782 D39 2.86583 -0.00072 -0.00211 -0.02953 -0.03164 2.83419 D40 0.96958 0.00028 0.00057 -0.02587 -0.02519 0.94439 D41 3.02641 0.00028 -0.00003 -0.01453 -0.01459 3.01182 D42 0.96503 -0.00046 -0.00089 -0.02349 -0.02440 0.94064 D43 -0.93121 0.00054 0.00180 -0.01984 -0.01795 -0.94916 D44 2.76793 0.00045 -0.00792 0.06002 0.05201 2.81994 D45 0.72443 -0.00008 -0.00353 0.03120 0.02766 0.75210 D46 -1.30755 0.00037 -0.00610 0.04986 0.04376 -1.26379 D47 0.38123 0.00094 -0.00384 0.03834 0.03444 0.41568 D48 2.64341 0.00097 -0.01021 0.06473 0.05452 2.69793 D49 -1.50306 0.00118 -0.00137 0.03304 0.03163 -1.47143 D50 2.48270 0.00080 -0.00523 0.05415 0.04885 2.53155 D51 -1.53831 0.00083 -0.01160 0.08055 0.06893 -1.46938 D52 0.59840 0.00105 -0.00277 0.04885 0.04604 0.64445 D53 -1.65979 0.00100 -0.00618 0.05860 0.05247 -1.60732 D54 0.60239 0.00103 -0.01254 0.08499 0.07255 0.67494 D55 2.73910 0.00125 -0.00371 0.05330 0.04966 2.78877 D56 0.73655 0.00025 0.00166 0.00266 0.00438 0.74093 D57 2.84303 0.00041 0.00610 -0.01631 -0.01035 2.83269 D58 -1.26806 0.00116 0.00571 -0.00902 -0.00337 -1.27144 D59 0.95043 -0.00025 -0.00262 0.02617 0.02356 0.97399 D60 2.99521 -0.00037 -0.00207 0.01856 0.01654 3.01175 D61 -1.15605 -0.00055 -0.00278 0.02195 0.01915 -1.13689 D62 2.97329 0.00043 -0.00306 0.02685 0.02363 2.99692 D63 -1.26511 0.00031 -0.00251 0.01924 0.01661 -1.24851 D64 0.86682 0.00013 -0.00322 0.02263 0.01922 0.88604 D65 -1.19406 0.00042 -0.00021 0.02585 0.02561 -1.16846 D66 0.85071 0.00030 0.00034 0.01823 0.01859 0.86930 D67 2.98264 0.00012 -0.00037 0.02162 0.02120 3.00384 D68 0.29085 -0.00017 0.00174 -0.02314 -0.02149 0.26936 D69 2.39565 -0.00015 0.00235 -0.02999 -0.02767 2.36798 D70 -1.83081 0.00004 0.00034 -0.02696 -0.02665 -1.85746 D71 -1.81483 0.00019 0.00120 -0.01948 -0.01836 -1.83318 D72 0.28997 0.00021 0.00181 -0.02633 -0.02453 0.26544 D73 2.34670 0.00040 -0.00020 -0.02330 -0.02351 2.32319 D74 2.42191 -0.00019 0.00091 -0.02093 -0.02012 2.40179 D75 -1.75647 -0.00018 0.00151 -0.02779 -0.02630 -1.78277 D76 0.30025 0.00002 -0.00050 -0.02476 -0.02527 0.27498 D77 -0.30539 -0.00026 -0.00520 0.01554 0.01039 -0.29500 D78 1.68583 0.00103 0.00361 0.02077 0.02441 1.71025 D79 -2.38016 0.00099 -0.00149 0.02062 0.01916 -2.36099 D80 -0.29232 0.00026 0.00573 -0.02907 -0.02325 -0.31557 D81 1.73736 -0.00057 0.00312 -0.04005 -0.03688 1.70049 Item Value Threshold Converged? Maximum Force 0.008669 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.099511 0.001800 NO RMS Displacement 0.025811 0.001200 NO Predicted change in Energy=-7.531984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.372646 -0.916042 0.953284 2 6 0 -4.372239 -0.520385 0.146459 3 6 0 -4.483637 0.924393 -0.350923 4 6 0 -4.588061 1.623839 1.017137 5 6 0 -6.063684 1.473633 1.480445 6 6 0 -6.531565 0.057050 1.098176 7 1 0 -3.624721 1.269887 -0.949828 8 1 0 -3.502055 -1.096391 -0.122650 9 1 0 -5.442511 -1.872994 1.446591 10 1 0 -3.868920 1.130069 1.722066 11 1 0 -6.741976 2.212028 0.974928 12 1 0 -7.350154 -0.320601 1.730852 13 6 0 -6.961152 0.290998 -0.392962 14 1 0 -7.189308 -0.677255 -0.868864 15 1 0 -7.889207 0.882900 -0.443222 16 6 0 -5.804660 1.006272 -1.146800 17 1 0 -5.653072 0.532081 -2.132697 18 1 0 -6.058820 2.061318 -1.330153 19 8 0 -5.930718 2.008732 2.824389 20 8 0 -4.415767 3.041836 1.294236 21 6 0 -5.062589 3.178220 2.608468 22 1 0 -5.670169 4.087246 2.542981 23 1 0 -4.313548 3.145865 3.405672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344740 0.000000 3 C 2.424561 1.532052 0.000000 4 C 2.659069 2.324296 1.540038 0.000000 5 C 2.542829 2.935406 2.480347 1.553923 0.000000 6 C 1.520196 2.429379 2.654464 2.497719 1.540048 7 H 3.384577 2.228385 1.102628 2.218616 3.449098 8 H 2.165472 1.077694 2.258137 3.142956 3.966973 9 H 1.078883 2.159948 3.460617 3.625238 3.403955 10 H 2.653072 2.336636 2.171973 1.121560 2.234592 11 H 3.414726 3.710538 2.918215 2.233181 1.122879 12 H 2.206740 3.379081 3.755092 3.452448 2.221933 13 C 2.406798 2.766186 2.557545 3.065356 2.390341 14 H 2.584087 2.998561 3.186565 3.952027 3.378254 15 H 3.394039 3.832231 3.407073 3.684997 2.716983 16 C 2.879632 2.460696 1.544417 2.558149 2.681032 17 H 3.420377 2.818292 2.167073 3.499663 3.756317 18 H 3.814393 3.419083 2.175474 2.804334 2.871386 19 O 3.516644 3.999574 3.654100 2.284082 1.452652 20 O 4.086156 3.742820 2.682297 1.455055 2.282447 21 C 4.427048 4.496415 3.764693 2.274557 2.276014 22 H 5.258189 5.353335 4.448165 3.093142 2.848650 23 H 4.861583 4.905843 4.367594 2.845526 3.092868 6 7 8 9 10 6 C 0.000000 7 H 3.756998 0.000000 8 H 3.463925 2.509689 0.000000 9 H 2.243324 4.350273 2.613618 0.000000 10 H 2.937735 2.686670 2.914565 3.401538 0.000000 11 H 2.168730 3.782802 4.758928 4.312595 3.159636 12 H 1.101357 4.857422 4.341104 2.475849 3.771407 13 C 1.569321 3.521377 3.736746 3.220727 3.839177 14 H 2.200245 4.062536 3.785281 3.137264 4.583047 15 H 2.213849 4.311873 4.823636 4.141578 4.572994 16 C 2.543487 2.204637 3.282082 3.891914 3.463063 17 H 3.381707 2.461249 3.364385 4.317409 4.289521 18 H 3.183922 2.587634 4.238660 4.854786 3.870262 19 O 2.673928 4.484220 4.921913 4.147827 2.497634 20 O 3.663876 2.966712 4.468485 5.023243 2.033945 21 C 3.765710 4.286101 5.307218 5.197024 2.530904 22 H 4.367143 4.931641 6.219035 6.064516 3.558552 23 H 4.448023 4.792093 5.577123 5.504680 2.663767 11 12 13 14 15 11 H 0.000000 12 H 2.712105 0.000000 13 C 2.368442 2.244095 0.000000 14 H 3.456534 2.628991 1.102747 0.000000 15 H 2.256960 2.542753 1.101890 1.762133 0.000000 16 C 2.614218 3.525623 1.554787 2.197444 2.203538 17 H 3.696656 4.305132 2.189948 2.328044 2.824482 18 H 2.408902 4.087889 2.196944 2.998428 2.350666 19 O 2.029773 2.938778 3.789954 4.736950 3.972463 20 O 2.490339 4.484111 4.110077 5.118903 4.443484 21 C 2.534230 4.271407 4.577027 5.610655 4.750902 22 H 2.669083 4.786546 4.969698 6.053837 4.910129 23 H 3.560595 4.903304 5.439641 6.415442 5.720169 16 17 18 19 20 16 C 0.000000 17 H 1.104459 0.000000 18 H 1.100608 1.774056 0.000000 19 O 4.097702 5.179796 4.156849 0.000000 20 O 3.468602 4.424213 3.247838 2.388253 0.000000 21 C 4.401143 5.461627 4.213393 1.472404 1.471117 22 H 4.808843 5.873794 4.388234 2.113598 2.055668 23 H 5.246549 6.268949 5.162388 2.060631 2.116467 21 22 23 21 C 0.000000 22 H 1.095340 0.000000 23 H 1.094369 1.863023 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 -1.484937 -0.702713 -1.260377 2 6 0 -1.557565 0.640034 -1.269444 3 6 0 -0.814652 1.329566 -0.120616 4 6 0 0.576189 0.709508 -0.350412 5 6 0 0.538308 -0.710341 0.279882 6 6 0 -0.839710 -1.323291 -0.031736 7 1 0 -0.812097 2.430955 -0.172822 8 1 0 -2.029843 1.249706 -2.022224 9 1 0 -1.893066 -1.360310 -2.012032 10 1 0 0.771405 0.679334 -1.454440 11 1 0 0.661115 -0.680192 1.395617 12 1 0 -0.838380 -2.424608 -0.041058 13 6 0 -1.692923 -0.716683 1.137376 14 1 0 -2.759446 -0.944806 0.974466 15 1 0 -1.423784 -1.182462 2.099028 16 6 0 -1.468422 0.821135 1.182959 17 1 0 -2.436767 1.335276 1.316365 18 1 0 -0.836082 1.092833 2.041834 19 8 0 1.826748 -1.194592 -0.184468 20 8 0 1.842354 1.161448 0.206152 21 6 0 2.694552 -0.025046 0.032445 22 1 0 3.239935 -0.134644 0.976010 23 1 0 3.299153 0.071045 -0.874676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0601191 1.0477330 0.9571945 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 383.9040913495 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 0.023931 0.001227 -0.000883 Ang= 2.75 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) = -0.623720965530E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9983 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 0.001083721 -0.001739486 0.000857044 2 6 0.002544814 -0.002058825 0.000485285 3 6 0.003767480 0.000459650 0.001581210 4 6 -0.000461357 0.002525740 0.002329187 5 6 -0.000806823 0.000288105 0.000084026 6 6 0.000238477 0.001136755 0.000132927 7 1 0.000607257 -0.000142479 -0.000184191 8 1 -0.000576141 -0.000392628 -0.000362201 9 1 -0.000003976 -0.000465130 -0.000175367 10 1 0.000146632 0.000636953 0.000602413 11 1 0.000768763 0.000445038 0.000852381 12 1 0.000213887 -0.000047351 0.000690658 13 6 -0.002132990 0.000008200 -0.001427716 14 1 -0.000207398 -0.000406098 -0.000145368 15 1 -0.000056812 0.000155517 -0.000232384 16 6 -0.003303969 -0.001794301 -0.003215198 17 1 -0.000948792 0.000687967 -0.000758751 18 1 -0.000675452 0.001770792 -0.001280328 19 8 0.000735024 0.001453811 -0.000473452 20 8 -0.000035023 -0.002050700 0.001212968 21 6 -0.001121423 -0.000351452 -0.000925705 22 1 -0.000146973 -0.000054015 0.000522189 23 1 0.000371073 -0.000066062 -0.000169627 ------------------------------------------------------------------- Cartesian Forces: Max 0.003767480 RMS 0.001208951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006800935 RMS 0.000827741 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -4.28D-04 DEPred=-7.53D-04 R= 5.69D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 5.0454D+00 7.6781D-01 Trust test= 5.69D-01 RLast= 2.56D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.00497 0.00758 0.00910 0.01046 Eigenvalues --- 0.01109 0.01741 0.02020 0.02912 0.03330 Eigenvalues --- 0.03631 0.03831 0.03877 0.04295 0.04587 Eigenvalues --- 0.04720 0.04845 0.05114 0.05202 0.06327 Eigenvalues --- 0.07025 0.07227 0.07580 0.07664 0.07807 Eigenvalues --- 0.07917 0.08262 0.08860 0.09725 0.10873 Eigenvalues --- 0.11153 0.11526 0.13802 0.14413 0.15439 Eigenvalues --- 0.15827 0.16387 0.16694 0.18285 0.19151 Eigenvalues --- 0.19657 0.21279 0.23488 0.24371 0.27382 Eigenvalues --- 0.28573 0.30330 0.30691 0.31204 0.31418 Eigenvalues --- 0.31454 0.31502 0.31712 0.35778 0.36425 Eigenvalues --- 0.37109 0.37150 0.37261 0.37456 0.37907 Eigenvalues --- 0.42562 0.46648 0.51397 RFO step: Lambda=-3.43539841D-04 EMin= 4.05697678D-03 Quartic linear search produced a step of -0.28453. Iteration 1 RMS(Cart)= 0.01064146 RMS(Int)= 0.00017658 Iteration 2 RMS(Cart)= 0.00015368 RMS(Int)= 0.00007441 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54119 0.00060 -0.00297 0.00484 0.00193 2.54312 R2 2.87275 0.00267 0.00361 -0.00002 0.00357 2.87633 R3 2.03879 0.00033 -0.00016 0.00117 0.00100 2.03980 R4 2.89516 0.00251 0.00031 0.00269 0.00307 2.89823 R5 2.03655 -0.00016 -0.00009 -0.00106 -0.00115 2.03540 R6 2.91025 0.00325 0.00409 0.00253 0.00658 2.91683 R7 2.08367 0.00053 -0.00054 0.00094 0.00041 2.08407 R8 2.91853 0.00680 0.01655 0.01173 0.02830 2.94682 R9 2.93649 -0.00001 0.00041 -0.00203 -0.00164 2.93485 R10 2.11944 0.00019 -0.00104 0.00235 0.00131 2.12075 R11 2.74966 -0.00143 -0.00200 -0.00079 -0.00280 2.74686 R12 2.91027 0.00131 0.00205 -0.00322 -0.00117 2.90910 R13 2.12193 -0.00056 0.00161 -0.00471 -0.00310 2.11883 R14 2.74511 0.00001 -0.00017 0.00134 0.00117 2.74628 R15 2.08126 0.00025 -0.00021 0.00060 0.00039 2.08165 R16 2.96559 0.00301 0.00096 0.00492 0.00585 2.97144 R17 2.08389 0.00046 -0.00044 0.00206 0.00162 2.08551 R18 2.08227 0.00014 0.00043 -0.00103 -0.00060 2.08167 R19 2.93812 0.00071 0.00130 0.00052 0.00180 2.93992 R20 2.08713 0.00025 0.00005 -0.00099 -0.00094 2.08619 R21 2.07985 0.00207 0.00034 0.00363 0.00397 2.08382 R22 2.78244 -0.00136 -0.00079 -0.00425 -0.00505 2.77739 R23 2.78001 -0.00074 0.00450 -0.00050 0.00399 2.78400 R24 2.06989 0.00001 0.00000 -0.00131 -0.00131 2.06858 R25 2.06806 0.00013 0.00044 -0.00001 0.00043 2.06849 A1 2.02193 0.00006 0.00149 0.00028 0.00181 2.02374 A2 2.19381 -0.00021 0.00018 -0.00379 -0.00388 2.18993 A3 2.06556 0.00015 -0.00163 0.00149 -0.00042 2.06513 A4 2.00221 -0.00054 -0.00134 -0.00323 -0.00466 1.99756 A5 2.20590 -0.00006 -0.00022 -0.00048 -0.00122 2.20468 A6 2.07336 0.00060 0.00182 0.00623 0.00754 2.08090 A7 1.71614 0.00011 0.00149 0.00152 0.00305 1.71920 A8 1.99894 -0.00044 -0.00068 -0.00232 -0.00302 1.99593 A9 1.85406 0.00028 -0.00160 -0.00011 -0.00171 1.85235 A10 1.97470 0.00019 0.00230 -0.00574 -0.00347 1.97123 A11 1.95595 -0.00007 0.00016 -0.00014 0.00005 1.95600 A12 1.94957 -0.00007 -0.00157 0.00630 0.00474 1.95430 A13 1.86016 -0.00004 -0.00560 0.00701 0.00138 1.86154 A14 1.89116 0.00013 0.00204 -0.00065 0.00137 1.89253 A15 2.21899 0.00042 -0.00108 0.00266 0.00159 2.22058 A16 1.95944 -0.00001 0.00376 -0.00579 -0.00199 1.95745 A17 1.72123 -0.00014 0.00150 -0.00223 -0.00068 1.72054 A18 1.80639 -0.00039 0.00016 -0.00250 -0.00234 1.80405 A19 1.87906 0.00004 0.00138 -0.00374 -0.00232 1.87675 A20 1.95609 0.00004 -0.00345 0.00469 0.00122 1.95731 A21 1.72472 -0.00035 0.00338 -0.00622 -0.00285 1.72186 A22 1.88557 0.00031 -0.00135 0.00781 0.00645 1.89202 A23 2.20966 0.00029 -0.00150 0.00117 -0.00035 2.20931 A24 1.80243 -0.00039 0.00114 -0.00376 -0.00262 1.79981 A25 1.96150 0.00019 -0.00004 0.00294 0.00295 1.96445 A26 1.98436 -0.00026 -0.00166 -0.00132 -0.00296 1.98140 A27 1.78600 0.00046 -0.00124 0.00872 0.00750 1.79351 A28 1.98081 -0.00042 -0.00370 0.00097 -0.00274 1.97808 A29 1.75371 0.00068 0.00124 -0.00189 -0.00069 1.75302 A30 1.97522 -0.00046 0.00633 -0.00919 -0.00287 1.97235 A31 1.91325 -0.00011 0.00259 -0.00597 -0.00334 1.90992 A32 1.93261 0.00010 0.00096 0.00098 0.00190 1.93452 A33 1.90251 0.00019 -0.00274 0.00229 -0.00045 1.90206 A34 1.85221 0.00000 -0.00013 0.00163 0.00152 1.85372 A35 1.92686 0.00011 -0.00092 0.00340 0.00244 1.92930 A36 1.93611 -0.00030 0.00037 -0.00244 -0.00204 1.93407 A37 1.94120 -0.00116 -0.00119 -0.00223 -0.00342 1.93778 A38 1.89636 0.00103 0.00216 0.00913 0.01125 1.90761 A39 1.91155 0.00055 -0.00012 -0.00756 -0.00763 1.90392 A40 1.91492 0.00017 -0.00026 0.00325 0.00297 1.91790 A41 1.92837 0.00018 -0.00074 0.00438 0.00360 1.93197 A42 1.86979 -0.00074 0.00026 -0.00706 -0.00677 1.86301 A43 1.78327 0.00024 -0.00043 0.00288 0.00250 1.78576 A44 1.78075 0.00058 0.00204 -0.00041 0.00167 1.78242 A45 1.89295 -0.00021 0.00025 -0.00420 -0.00395 1.88899 A46 1.91866 -0.00013 0.00072 -0.00276 -0.00203 1.91662 A47 1.84756 0.00014 0.00276 -0.00551 -0.00283 1.84473 A48 1.92527 -0.00050 0.00075 -0.01732 -0.01660 1.90866 A49 2.03504 -0.00003 -0.00066 -0.00030 -0.00095 2.03410 A50 3.81160 -0.00034 0.00096 -0.00696 -0.00599 3.80562 A51 4.27794 -0.00063 0.00399 -0.03104 -0.02705 4.25089 D1 0.13138 -0.00010 0.00237 -0.00041 0.00197 0.13335 D2 -3.07426 0.00009 0.00811 0.04683 0.05481 -3.01945 D3 -3.07758 -0.00008 0.00296 -0.03636 -0.03332 -3.11091 D4 -0.00003 0.00010 0.00870 0.01087 0.01952 0.01948 D5 -0.90534 -0.00038 0.00329 -0.00569 -0.00244 -0.90778 D6 3.09739 0.00028 0.01006 -0.00861 0.00144 3.09883 D7 0.96114 0.00068 0.00407 -0.00246 0.00160 0.96273 D8 2.29841 -0.00038 0.00268 0.02770 0.03035 2.32876 D9 0.01795 0.00028 0.00945 0.02478 0.03424 0.05219 D10 -2.11830 0.00069 0.00346 0.03092 0.03439 -2.08391 D11 0.96693 -0.00021 -0.00017 -0.00391 -0.00402 0.96291 D12 3.06528 -0.00010 0.00316 -0.01078 -0.00757 3.05771 D13 -1.05732 -0.00027 -0.00045 -0.00432 -0.00476 -1.06208 D14 -2.11584 -0.00036 -0.00540 -0.04706 -0.05250 -2.16834 D15 -0.01749 -0.00025 -0.00206 -0.05393 -0.05605 -0.07354 D16 2.14309 -0.00042 -0.00567 -0.04747 -0.05324 2.08986 D17 -1.40102 -0.00030 -0.00451 0.00335 -0.00124 -1.40225 D18 0.71119 -0.00027 -0.00213 0.00009 -0.00207 0.70912 D19 2.87612 -0.00035 -0.00055 -0.00210 -0.00269 2.87344 D20 2.76582 0.00007 -0.00562 0.00765 0.00199 2.76781 D21 -1.40516 0.00010 -0.00323 0.00439 0.00116 -1.40400 D22 0.75977 0.00002 -0.00165 0.00220 0.00054 0.76031 D23 0.54249 0.00005 -0.00553 0.00393 -0.00164 0.54085 D24 2.65470 0.00009 -0.00314 0.00067 -0.00247 2.65223 D25 -1.46356 0.00001 -0.00156 -0.00152 -0.00309 -1.46664 D26 0.77675 0.00047 -0.00289 0.01644 0.01358 0.79033 D27 -1.33281 0.00030 -0.00323 0.00782 0.00463 -1.32818 D28 2.91331 0.00030 -0.00470 0.01531 0.01068 2.92400 D29 -1.07865 0.00022 -0.00388 0.01479 0.01089 -1.06777 D30 3.09497 0.00006 -0.00421 0.00618 0.00194 3.09691 D31 1.05791 0.00005 -0.00568 0.01367 0.00799 1.06590 D32 2.96782 0.00007 -0.00583 0.01749 0.01164 2.97946 D33 0.85825 -0.00009 -0.00616 0.00888 0.00270 0.86095 D34 -1.17880 -0.00010 -0.00763 0.01637 0.00874 -1.17006 D35 0.69017 -0.00021 0.00725 -0.00792 -0.00065 0.68951 D36 -1.38101 -0.00064 0.01004 -0.01787 -0.00781 -1.38883 D37 3.01237 -0.00005 0.00820 -0.01207 -0.00387 3.00850 D38 -1.37782 -0.00033 0.00621 -0.00827 -0.00207 -1.37988 D39 2.83419 -0.00076 0.00900 -0.01822 -0.00922 2.82496 D40 0.94439 -0.00017 0.00717 -0.01243 -0.00528 0.93910 D41 3.01182 0.00018 0.00415 -0.00268 0.00147 3.01329 D42 0.94064 -0.00025 0.00694 -0.01263 -0.00569 0.93495 D43 -0.94916 0.00034 0.00511 -0.00684 -0.00175 -0.95091 D44 2.81994 -0.00004 -0.01480 0.01765 0.00287 2.82281 D45 0.75210 -0.00010 -0.00787 0.00851 0.00068 0.75277 D46 -1.26379 0.00007 -0.01245 0.01614 0.00369 -1.26010 D47 0.41568 0.00006 -0.00980 0.00905 -0.00071 0.41497 D48 2.69793 -0.00052 -0.01551 0.01080 -0.00471 2.69322 D49 -1.47143 -0.00085 -0.00900 -0.00085 -0.00984 -1.48127 D50 2.53155 0.00031 -0.01390 0.01696 0.00310 2.53465 D51 -1.46938 -0.00026 -0.01961 0.01871 -0.00090 -1.47028 D52 0.64445 -0.00060 -0.01310 0.00706 -0.00603 0.63841 D53 -1.60732 0.00032 -0.01493 0.02082 0.00589 -1.60142 D54 0.67494 -0.00026 -0.02064 0.02257 0.00189 0.67683 D55 2.78877 -0.00059 -0.01413 0.01092 -0.00324 2.78553 D56 0.74093 0.00003 -0.00125 0.00628 0.00503 0.74597 D57 2.83269 -0.00007 0.00294 -0.00407 -0.00106 2.83162 D58 -1.27144 0.00021 0.00096 0.00443 0.00542 -1.26601 D59 0.97399 -0.00025 -0.00670 0.01602 0.00932 0.98332 D60 3.01175 -0.00025 -0.00471 0.01499 0.01028 3.02203 D61 -1.13689 -0.00043 -0.00545 0.01410 0.00866 -1.12823 D62 2.99692 0.00032 -0.00672 0.02126 0.01461 3.01153 D63 -1.24851 0.00032 -0.00472 0.02022 0.01556 -1.23294 D64 0.88604 0.00014 -0.00547 0.01934 0.01395 0.89999 D65 -1.16846 0.00002 -0.00729 0.01687 0.00959 -1.15887 D66 0.86930 0.00002 -0.00529 0.01584 0.01054 0.87984 D67 3.00384 -0.00017 -0.00603 0.01495 0.00893 3.01277 D68 0.26936 -0.00019 0.00612 -0.02118 -0.01499 0.25436 D69 2.36798 0.00047 0.00787 -0.00906 -0.00115 2.36683 D70 -1.85746 -0.00023 0.00758 -0.01308 -0.00546 -1.86292 D71 -1.83318 -0.00025 0.00522 -0.01737 -0.01210 -1.84528 D72 0.26544 0.00041 0.00698 -0.00525 0.00175 0.26718 D73 2.32319 -0.00029 0.00669 -0.00927 -0.00256 2.32062 D74 2.40179 -0.00013 0.00572 -0.02000 -0.01423 2.38756 D75 -1.78277 0.00053 0.00748 -0.00788 -0.00039 -1.78316 D76 0.27498 -0.00017 0.00719 -0.01190 -0.00470 0.27028 D77 -0.29500 -0.00033 -0.00296 -0.00214 -0.00507 -0.30007 D78 1.71025 0.00031 -0.00695 0.02890 0.02198 1.73222 D79 -2.36099 0.00029 -0.00545 0.02314 0.01768 -2.34332 D80 -0.31557 0.00017 0.00662 -0.00368 0.00287 -0.31270 D81 1.70049 -0.00005 0.01049 -0.02214 -0.01157 1.68891 Item Value Threshold Converged? Maximum Force 0.006801 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.049179 0.001800 NO RMS Displacement 0.010616 0.001200 NO Predicted change in Energy=-2.581945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.362978 -0.914293 0.959714 2 6 0 -4.360071 -0.522316 0.152494 3 6 0 -4.475161 0.923191 -0.346931 4 6 0 -4.588141 1.628995 1.021108 5 6 0 -6.064273 1.477794 1.479526 6 6 0 -6.524888 0.058977 1.099212 7 1 0 -3.612033 1.269773 -0.939513 8 1 0 -3.514037 -1.116991 -0.148674 9 1 0 -5.445691 -1.881577 1.431574 10 1 0 -3.871699 1.139808 1.733046 11 1 0 -6.740986 2.216543 0.976058 12 1 0 -7.341678 -0.319473 1.734092 13 6 0 -6.963658 0.292137 -0.392639 14 1 0 -7.201963 -0.678243 -0.861159 15 1 0 -7.886551 0.891661 -0.440561 16 6 0 -5.806065 0.997327 -1.156191 17 1 0 -5.660997 0.520898 -2.141434 18 1 0 -6.053042 2.054776 -1.347960 19 8 0 -5.931920 2.014325 2.823629 20 8 0 -4.419802 3.046382 1.295986 21 6 0 -5.071041 3.186238 2.610038 22 1 0 -5.682516 4.093229 2.568626 23 1 0 -4.311995 3.143540 3.397545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345762 0.000000 3 C 2.423197 1.533675 0.000000 4 C 2.659409 2.331232 1.543520 0.000000 5 C 2.546389 2.943766 2.483708 1.553053 0.000000 6 C 1.522087 2.433231 2.653220 2.494403 1.539430 7 H 3.382752 2.227918 1.102843 2.219428 3.450870 8 H 2.165224 1.077086 2.263936 3.172149 3.985932 9 H 1.079413 2.159215 3.460019 3.637031 3.416185 10 H 2.653542 2.345060 2.176555 1.122252 2.232911 11 H 3.420717 3.721339 2.925239 2.232036 1.121236 12 H 2.206519 3.381210 3.753903 3.447730 2.219625 13 C 2.417955 2.781936 2.567671 3.070659 2.391584 14 H 2.598684 3.021284 3.203821 3.962113 3.379591 15 H 3.404505 3.845400 3.412820 3.682342 2.711269 16 C 2.885770 2.472421 1.559392 2.573514 2.691565 17 H 3.430117 2.835984 2.188216 3.518604 3.766912 18 H 3.823208 3.429128 2.184549 2.817749 2.885778 19 O 3.517766 4.005024 3.655841 2.281075 1.453271 20 O 4.085291 3.747898 2.685178 1.453575 2.280009 21 C 4.429802 4.505371 3.770957 2.276597 2.276697 22 H 5.269343 5.374924 4.472954 3.108845 2.858737 23 H 4.849082 4.896036 4.356338 2.831529 3.086096 6 7 8 9 10 6 C 0.000000 7 H 3.755949 0.000000 8 H 3.464873 2.516281 0.000000 9 H 2.245191 4.349180 2.610185 0.000000 10 H 2.934170 2.688287 2.960056 3.420104 0.000000 11 H 2.171856 3.788949 4.773958 4.322022 3.156770 12 H 1.101564 4.856348 4.339549 2.475167 3.764340 13 C 1.572419 3.533869 3.734307 3.218231 3.846725 14 H 2.201131 4.085156 3.781657 3.128757 4.596288 15 H 2.217744 4.320119 4.820660 4.141682 4.572218 16 C 2.546380 2.221476 3.277015 3.887735 3.479908 17 H 3.385479 2.490719 3.356071 4.310989 4.312335 18 H 3.192884 2.596457 4.236148 4.856909 3.884331 19 O 2.673689 4.483021 4.948322 4.165608 2.489712 20 O 3.659876 2.967539 4.499014 5.035436 2.031369 21 C 3.765106 4.289622 5.343457 5.216502 2.528915 22 H 4.375380 4.956394 6.263579 6.086648 3.563699 23 H 4.437765 4.776089 5.600405 5.513811 2.641848 11 12 13 14 15 11 H 0.000000 12 H 2.714189 0.000000 13 C 2.371972 2.244983 0.000000 14 H 3.459430 2.623654 1.103602 0.000000 15 H 2.252652 2.548106 1.101570 1.763565 0.000000 16 C 2.628127 3.527861 1.555739 2.200706 2.202660 17 H 3.709493 4.307042 2.192610 2.334870 2.825513 18 H 2.429093 4.098376 2.201989 3.004395 2.353288 19 O 2.027067 2.936175 3.791411 4.737151 3.966849 20 O 2.485735 4.478646 4.111997 5.125088 4.435850 21 C 2.529607 4.267678 4.579725 5.614646 4.743240 22 H 2.679287 4.787609 4.985851 6.069521 4.915589 23 H 3.552875 4.892700 5.433904 6.410499 5.707842 16 17 18 19 20 16 C 0.000000 17 H 1.103962 0.000000 18 H 1.102712 1.770899 0.000000 19 O 4.109634 5.191876 4.173544 0.000000 20 O 3.483321 4.442352 3.262087 2.384394 0.000000 21 C 4.417700 5.479833 4.232054 1.469732 1.473229 22 H 4.845011 5.911571 4.430827 2.109281 2.076041 23 H 5.251190 6.275217 5.170733 2.056371 2.106564 21 22 23 21 C 0.000000 22 H 1.094646 0.000000 23 H 1.094597 1.862081 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 -1.481059 -0.693099 -1.270600 2 6 0 -1.559975 0.650345 -1.272180 3 6 0 -0.817424 1.331246 -0.115827 4 6 0 0.577993 0.712539 -0.344888 5 6 0 0.541519 -0.710395 0.276324 6 6 0 -0.834931 -1.320938 -0.043781 7 1 0 -0.812447 2.433003 -0.164500 8 1 0 -2.074029 1.258327 -1.997591 9 1 0 -1.912761 -1.346824 -2.013170 10 1 0 0.778127 0.687331 -1.448862 11 1 0 0.668816 -0.688729 1.390100 12 1 0 -0.829555 -2.422290 -0.064711 13 6 0 -1.689313 -0.732866 1.138041 14 1 0 -2.753946 -0.975106 0.977374 15 1 0 -1.408566 -1.200489 2.095103 16 6 0 -1.482518 0.808053 1.193990 17 1 0 -2.454139 1.312426 1.336446 18 1 0 -0.851371 1.085525 2.054593 19 8 0 1.831200 -1.187458 -0.193924 20 8 0 1.841819 1.161493 0.215527 21 6 0 2.698616 -0.023305 0.035096 22 1 0 3.260065 -0.156193 0.965346 23 1 0 3.288199 0.091256 -0.880005 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0554381 1.0436059 0.9553635 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 383.5782044601 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004067 -0.000179 -0.001147 Ang= -0.48 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) = -0.624421648830E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9983 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 -0.000050904 -0.001382607 -0.001934427 2 6 -0.001754378 -0.000828690 -0.001321656 3 6 -0.000857352 0.000191590 0.000038347 4 6 -0.000718895 0.000836661 0.000242853 5 6 0.000086020 -0.000258775 0.000107561 6 6 0.000142017 0.001215711 0.000082684 7 1 -0.000638011 -0.000162661 -0.000475244 8 1 0.000507988 0.000597582 0.000863769 9 1 0.000272674 0.000273094 0.000693090 10 1 0.000051860 0.000224306 -0.000091690 11 1 0.000208889 0.000401284 0.000135900 12 1 0.000186077 -0.000172428 0.000584937 13 6 0.000703934 -0.000721770 -0.000733819 14 1 0.000097540 0.000200063 -0.000072441 15 1 -0.000084152 0.000010370 0.000068329 16 6 0.001959239 -0.000883144 0.001750037 17 1 0.000166901 0.000305063 0.000471857 18 1 -0.000449809 0.000474950 -0.000497015 19 8 -0.000992038 0.000221761 0.000315649 20 8 -0.000990063 0.000935193 0.001093832 21 6 0.001258907 -0.001912099 -0.000741440 22 1 0.000647881 -0.000179009 -0.001374065 23 1 0.000245678 0.000613554 0.000792951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959239 RMS 0.000778796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002284806 RMS 0.000409075 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -7.01D-05 DEPred=-2.58D-04 R= 2.71D-01 Trust test= 2.71D-01 RLast= 1.53D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00400 0.00609 0.00806 0.00880 0.01104 Eigenvalues --- 0.01142 0.01743 0.02034 0.02905 0.03539 Eigenvalues --- 0.03705 0.03804 0.04280 0.04442 0.04660 Eigenvalues --- 0.04824 0.04999 0.05125 0.05343 0.06324 Eigenvalues --- 0.06939 0.07224 0.07588 0.07660 0.07843 Eigenvalues --- 0.08089 0.08197 0.08854 0.10140 0.10801 Eigenvalues --- 0.11076 0.11650 0.13708 0.14837 0.15568 Eigenvalues --- 0.15706 0.16447 0.17032 0.18192 0.19039 Eigenvalues --- 0.20064 0.21225 0.24099 0.24357 0.27453 Eigenvalues --- 0.28584 0.30338 0.30525 0.31123 0.31405 Eigenvalues --- 0.31447 0.31544 0.31660 0.35015 0.36395 Eigenvalues --- 0.37089 0.37219 0.37263 0.37534 0.38062 Eigenvalues --- 0.41701 0.46633 0.50945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-7.41737126D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58347 0.41653 Iteration 1 RMS(Cart)= 0.00636744 RMS(Int)= 0.00006847 Iteration 2 RMS(Cart)= 0.00006757 RMS(Int)= 0.00000869 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54312 -0.00068 -0.00080 0.00045 -0.00034 2.54278 R2 2.87633 0.00036 -0.00149 0.00406 0.00257 2.87890 R3 2.03980 0.00004 -0.00042 0.00050 0.00008 2.03988 R4 2.89823 0.00003 -0.00128 0.00180 0.00053 2.89875 R5 2.03540 -0.00017 0.00048 -0.00107 -0.00059 2.03481 R6 2.91683 0.00032 -0.00274 0.00504 0.00230 2.91913 R7 2.08407 -0.00030 -0.00017 -0.00055 -0.00072 2.08335 R8 2.94682 -0.00228 -0.01179 0.00404 -0.00775 2.93907 R9 2.93485 -0.00038 0.00068 -0.00070 -0.00001 2.93483 R10 2.12075 -0.00012 -0.00054 -0.00033 -0.00087 2.11988 R11 2.74686 -0.00029 0.00117 -0.00325 -0.00209 2.74477 R12 2.90910 0.00036 0.00049 0.00064 0.00112 2.91023 R13 2.11883 0.00008 0.00129 -0.00064 0.00065 2.11948 R14 2.74628 0.00010 -0.00049 0.00099 0.00050 2.74678 R15 2.08165 0.00026 -0.00016 0.00026 0.00009 2.08175 R16 2.97144 -0.00005 -0.00244 0.00280 0.00036 2.97180 R17 2.08551 -0.00017 -0.00067 0.00070 0.00002 2.08553 R18 2.08167 0.00007 0.00025 -0.00004 0.00021 2.08187 R19 2.93992 -0.00049 -0.00075 -0.00013 -0.00089 2.93903 R20 2.08619 -0.00053 0.00039 -0.00136 -0.00097 2.08522 R21 2.08382 0.00064 -0.00166 0.00390 0.00224 2.08607 R22 2.77739 0.00035 0.00210 -0.00211 0.00000 2.77739 R23 2.78400 -0.00170 -0.00166 -0.00191 -0.00357 2.78043 R24 2.06858 -0.00046 0.00055 -0.00014 0.00041 2.06899 R25 2.06849 0.00072 -0.00018 0.00148 0.00130 2.06979 A1 2.02374 -0.00037 -0.00075 -0.00085 -0.00161 2.02213 A2 2.18993 0.00029 0.00162 0.00120 0.00279 2.19272 A3 2.06513 0.00013 0.00018 0.00059 0.00074 2.06587 A4 1.99756 0.00022 0.00194 -0.00261 -0.00068 1.99688 A5 2.20468 0.00007 0.00051 0.00108 0.00154 2.20622 A6 2.08090 -0.00030 -0.00314 0.00139 -0.00180 2.07910 A7 1.71920 0.00038 -0.00127 0.00393 0.00265 1.72185 A8 1.99593 0.00008 0.00126 -0.00079 0.00044 1.99637 A9 1.85235 -0.00041 0.00071 -0.00250 -0.00178 1.85057 A10 1.97123 -0.00004 0.00145 0.00225 0.00369 1.97493 A11 1.95600 0.00033 -0.00002 0.00165 0.00163 1.95763 A12 1.95430 -0.00028 -0.00197 -0.00385 -0.00583 1.94847 A13 1.86154 -0.00011 -0.00057 -0.00196 -0.00253 1.85901 A14 1.89253 -0.00002 -0.00057 0.00055 -0.00002 1.89251 A15 2.22058 0.00002 -0.00066 0.00120 0.00054 2.22112 A16 1.95745 0.00013 0.00083 0.00153 0.00236 1.95981 A17 1.72054 0.00011 0.00028 0.00200 0.00228 1.72282 A18 1.80405 -0.00010 0.00097 -0.00290 -0.00193 1.80213 A19 1.87675 -0.00019 0.00096 -0.00174 -0.00078 1.87597 A20 1.95731 -0.00025 -0.00051 -0.00245 -0.00295 1.95436 A21 1.72186 0.00018 0.00119 0.00153 0.00271 1.72458 A22 1.89202 0.00032 -0.00269 0.00445 0.00176 1.89378 A23 2.20931 0.00015 0.00014 0.00095 0.00110 2.21041 A24 1.79981 -0.00029 0.00109 -0.00360 -0.00251 1.79730 A25 1.96445 0.00050 -0.00123 0.00335 0.00213 1.96658 A26 1.98140 -0.00011 0.00123 -0.00388 -0.00264 1.97876 A27 1.79351 -0.00072 -0.00313 -0.00106 -0.00419 1.78931 A28 1.97808 -0.00028 0.00114 -0.00316 -0.00203 1.97605 A29 1.75302 0.00022 0.00029 0.00222 0.00252 1.75554 A30 1.97235 0.00042 0.00119 0.00373 0.00492 1.97728 A31 1.90992 0.00013 0.00139 0.00025 0.00163 1.91155 A32 1.93452 0.00005 -0.00079 0.00141 0.00063 1.93514 A33 1.90206 -0.00023 0.00019 -0.00258 -0.00240 1.89966 A34 1.85372 -0.00003 -0.00063 0.00064 0.00001 1.85373 A35 1.92930 0.00013 -0.00102 0.00129 0.00028 1.92958 A36 1.93407 -0.00004 0.00085 -0.00087 -0.00002 1.93405 A37 1.93778 0.00036 0.00142 -0.00024 0.00119 1.93897 A38 1.90761 -0.00034 -0.00468 0.00147 -0.00321 1.90440 A39 1.90392 0.00022 0.00318 0.00160 0.00477 1.90869 A40 1.91790 0.00003 -0.00124 0.00190 0.00066 1.91856 A41 1.93197 -0.00025 -0.00150 0.00067 -0.00083 1.93115 A42 1.86301 -0.00005 0.00282 -0.00557 -0.00276 1.86025 A43 1.78576 -0.00064 -0.00104 0.00001 -0.00104 1.78472 A44 1.78242 -0.00011 -0.00070 0.00088 0.00018 1.78260 A45 1.88899 0.00071 0.00165 0.00172 0.00337 1.89236 A46 1.91662 0.00030 0.00085 0.00096 0.00180 1.91842 A47 1.84473 0.00031 0.00118 0.00306 0.00423 1.84896 A48 1.90866 0.00056 0.00692 0.00114 0.00804 1.91671 A49 2.03410 0.00003 0.00039 0.00062 0.00100 2.03509 A50 3.80562 0.00101 0.00249 0.00268 0.00517 3.81078 A51 4.25089 0.00157 0.01127 0.00708 0.01835 4.26925 D1 0.13335 -0.00006 -0.00082 0.00459 0.00376 0.13711 D2 -3.01945 -0.00067 -0.02283 -0.01088 -0.03370 -3.05315 D3 -3.11091 0.00049 0.01388 0.01554 0.02942 -3.08149 D4 0.01948 -0.00012 -0.00813 0.00007 -0.00805 0.01143 D5 -0.90778 0.00015 0.00102 -0.00226 -0.00124 -0.90902 D6 3.09883 0.00019 -0.00060 0.00270 0.00211 3.10094 D7 0.96273 0.00022 -0.00066 0.00097 0.00030 0.96303 D8 2.32876 -0.00037 -0.01264 -0.01243 -0.02507 2.30369 D9 0.05219 -0.00033 -0.01426 -0.00748 -0.02173 0.03046 D10 -2.08391 -0.00030 -0.01432 -0.00921 -0.02354 -2.10744 D11 0.96291 -0.00011 0.00167 -0.00407 -0.00241 0.96050 D12 3.05771 0.00011 0.00315 0.00063 0.00377 3.06148 D13 -1.06208 -0.00050 0.00198 -0.00665 -0.00468 -1.06676 D14 -2.16834 0.00044 0.02187 0.01021 0.03208 -2.13626 D15 -0.07354 0.00067 0.02334 0.01491 0.03826 -0.03527 D16 2.08986 0.00006 0.02217 0.00763 0.02981 2.11967 D17 -1.40225 0.00011 0.00051 -0.00237 -0.00186 -1.40411 D18 0.70912 0.00020 0.00086 -0.00135 -0.00049 0.70863 D19 2.87344 0.00004 0.00112 -0.00413 -0.00301 2.87042 D20 2.76781 -0.00019 -0.00083 -0.00471 -0.00554 2.76227 D21 -1.40400 -0.00010 -0.00048 -0.00370 -0.00418 -1.40818 D22 0.76031 -0.00026 -0.00023 -0.00647 -0.00670 0.75362 D23 0.54085 -0.00006 0.00068 -0.00271 -0.00202 0.53883 D24 2.65223 0.00003 0.00103 -0.00170 -0.00066 2.65157 D25 -1.46664 -0.00013 0.00129 -0.00447 -0.00318 -1.46982 D26 0.79033 0.00021 -0.00566 0.00414 -0.00152 0.78880 D27 -1.32818 0.00016 -0.00193 0.00095 -0.00099 -1.32917 D28 2.92400 0.00029 -0.00445 0.00590 0.00144 2.92544 D29 -1.06777 -0.00016 -0.00454 0.00016 -0.00438 -1.07215 D30 3.09691 -0.00021 -0.00081 -0.00303 -0.00384 3.09307 D31 1.06590 -0.00008 -0.00333 0.00192 -0.00141 1.06449 D32 2.97946 -0.00016 -0.00485 -0.00107 -0.00591 2.97355 D33 0.86095 -0.00020 -0.00112 -0.00426 -0.00538 0.85557 D34 -1.17006 -0.00008 -0.00364 0.00069 -0.00295 -1.17301 D35 0.68951 -0.00009 0.00027 0.00236 0.00264 0.69215 D36 -1.38883 -0.00022 0.00325 -0.00055 0.00270 -1.38612 D37 3.00850 0.00010 0.00161 0.00347 0.00508 3.01358 D38 -1.37988 -0.00008 0.00086 0.00206 0.00292 -1.37697 D39 2.82496 -0.00020 0.00384 -0.00086 0.00298 2.82795 D40 0.93910 0.00011 0.00220 0.00316 0.00536 0.94447 D41 3.01329 -0.00005 -0.00061 0.00389 0.00328 3.01657 D42 0.93495 -0.00018 0.00237 0.00098 0.00335 0.93829 D43 -0.95091 0.00014 0.00073 0.00500 0.00573 -0.94518 D44 2.82281 0.00009 -0.00119 -0.00338 -0.00457 2.81824 D45 0.75277 0.00011 -0.00028 -0.00326 -0.00355 0.74923 D46 -1.26010 -0.00004 -0.00154 -0.00475 -0.00629 -1.26638 D47 0.41497 -0.00015 0.00029 -0.00328 -0.00299 0.41198 D48 2.69322 -0.00011 0.00196 -0.00860 -0.00664 2.68658 D49 -1.48127 0.00038 0.00410 -0.00430 -0.00021 -1.48148 D50 2.53465 -0.00038 -0.00129 -0.00468 -0.00597 2.52868 D51 -1.47028 -0.00034 0.00037 -0.01000 -0.00962 -1.47990 D52 0.63841 0.00016 0.00251 -0.00570 -0.00320 0.63522 D53 -1.60142 -0.00034 -0.00245 -0.00444 -0.00690 -1.60832 D54 0.67683 -0.00030 -0.00079 -0.00976 -0.01055 0.66629 D55 2.78553 0.00020 0.00135 -0.00547 -0.00412 2.78141 D56 0.74597 -0.00063 -0.00210 -0.00500 -0.00710 0.73887 D57 2.83162 -0.00063 0.00044 -0.00540 -0.00496 2.82666 D58 -1.26601 -0.00034 -0.00226 -0.00190 -0.00416 -1.27017 D59 0.98332 -0.00040 -0.00388 -0.00298 -0.00687 0.97645 D60 3.02203 -0.00033 -0.00428 -0.00122 -0.00550 3.01652 D61 -1.12823 -0.00049 -0.00361 -0.00311 -0.00673 -1.13495 D62 3.01153 -0.00001 -0.00608 0.00104 -0.00506 3.00647 D63 -1.23294 0.00006 -0.00648 0.00280 -0.00369 -1.23664 D64 0.89999 -0.00011 -0.00581 0.00091 -0.00492 0.89507 D65 -1.15887 -0.00001 -0.00399 0.00040 -0.00359 -1.16246 D66 0.87984 0.00006 -0.00439 0.00216 -0.00222 0.87761 D67 3.01277 -0.00011 -0.00372 0.00027 -0.00345 3.00932 D68 0.25436 0.00020 0.00624 0.00055 0.00678 0.26114 D69 2.36683 0.00003 0.00048 0.00350 0.00397 2.37080 D70 -1.86292 -0.00016 0.00227 -0.00178 0.00049 -1.86243 D71 -1.84528 0.00011 0.00504 0.00109 0.00612 -1.83916 D72 0.26718 -0.00006 -0.00073 0.00404 0.00331 0.27049 D73 2.32062 -0.00026 0.00107 -0.00124 -0.00017 2.32045 D74 2.38756 0.00009 0.00593 0.00003 0.00595 2.39352 D75 -1.78316 -0.00008 0.00016 0.00298 0.00314 -1.78002 D76 0.27028 -0.00027 0.00196 -0.00229 -0.00034 0.26994 D77 -0.30007 0.00060 0.00211 0.00258 0.00469 -0.29538 D78 1.73222 -0.00097 -0.00915 -0.00450 -0.01366 1.71856 D79 -2.34332 -0.00055 -0.00736 -0.00115 -0.00852 -2.35183 D80 -0.31270 -0.00036 -0.00119 0.00068 -0.00051 -0.31321 D81 1.68891 0.00068 0.00482 0.00582 0.01063 1.69954 Item Value Threshold Converged? Maximum Force 0.002285 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.033678 0.001800 NO RMS Displacement 0.006373 0.001200 NO Predicted change in Energy=-1.329779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.366130 -0.917366 0.954007 2 6 0 -4.365811 -0.525027 0.144058 3 6 0 -4.479474 0.923431 -0.347944 4 6 0 -4.588045 1.626784 1.023086 5 6 0 -6.064873 1.477778 1.479951 6 6 0 -6.526563 0.059166 1.097772 7 1 0 -3.620491 1.269704 -0.945996 8 1 0 -3.506219 -1.108620 -0.138724 9 1 0 -5.439408 -1.876594 1.443639 10 1 0 -3.871607 1.134374 1.732072 11 1 0 -6.737488 2.219343 0.974371 12 1 0 -7.340019 -0.319718 1.736745 13 6 0 -6.964593 0.290227 -0.394824 14 1 0 -7.198190 -0.680449 -0.865130 15 1 0 -7.889521 0.886650 -0.444675 16 6 0 -5.807560 1.000358 -1.153669 17 1 0 -5.659538 0.528623 -2.140157 18 1 0 -6.058901 2.058141 -1.344764 19 8 0 -5.937491 2.016045 2.824127 20 8 0 -4.413180 3.041457 1.302004 21 6 0 -5.067534 3.181567 2.612357 22 1 0 -5.672332 4.092143 2.550805 23 1 0 -4.316213 3.144683 3.408474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345581 0.000000 3 C 2.422761 1.533954 0.000000 4 C 2.661370 2.335031 1.544738 0.000000 5 C 2.549818 2.946634 2.482336 1.553046 0.000000 6 C 1.523446 2.433044 2.650966 2.494164 1.540025 7 H 3.382388 2.228178 1.102462 2.222825 3.450148 8 H 2.165620 1.076775 2.262793 3.162686 3.981994 9 H 1.079457 2.160615 3.459969 3.629786 3.412380 10 H 2.654924 2.349390 2.177260 1.121790 2.234258 11 H 3.423446 3.721000 2.920022 2.230158 1.121580 12 H 2.205923 3.380047 3.751542 3.445511 2.218768 13 C 2.415100 2.776454 2.564948 3.073244 2.394693 14 H 2.592649 3.010811 3.198645 3.962516 3.382566 15 H 3.402688 3.841350 3.411617 3.688070 2.717160 16 C 2.883544 2.467699 1.555289 2.572526 2.688884 17 H 3.427948 2.828700 2.181846 3.515702 3.764356 18 H 3.823339 3.428687 2.185361 2.820673 2.883726 19 O 3.525436 4.013726 3.658094 2.283917 1.453535 20 O 4.086746 3.750052 2.685657 1.452471 2.281414 21 C 4.431764 4.508187 3.769399 2.274432 2.275945 22 H 5.266754 5.368211 4.457172 3.096385 2.852318 23 H 4.860758 4.911786 4.367068 2.840420 3.091211 6 7 8 9 10 6 C 0.000000 7 H 3.753351 0.000000 8 H 3.466284 2.514195 0.000000 9 H 2.246931 4.349484 2.613594 0.000000 10 H 2.933802 2.693218 2.943536 3.406922 0.000000 11 H 2.173955 3.782234 4.770264 4.322259 3.156666 12 H 1.101613 4.853684 4.340250 2.474287 3.760889 13 C 1.572610 3.527914 3.739346 3.225096 3.847444 14 H 2.202521 4.075483 3.787036 3.139186 4.594038 15 H 2.218451 4.315399 4.825768 4.147807 4.576377 16 C 2.543972 2.213356 3.282389 3.893379 3.477553 17 H 3.384717 2.476475 3.364979 4.321704 4.307875 18 H 3.190703 2.593547 4.242534 4.862211 3.886453 19 O 2.675197 4.487688 4.945008 4.160105 2.497560 20 O 3.660896 2.970011 4.485690 5.025976 2.028602 21 C 3.764587 4.290808 5.330277 5.204727 2.529060 22 H 4.371031 4.940023 6.242880 6.075022 3.558277 23 H 4.443580 4.791762 5.597257 5.507755 2.655060 11 12 13 14 15 11 H 0.000000 12 H 2.718656 0.000000 13 C 2.376502 2.248680 0.000000 14 H 3.464795 2.630588 1.103616 0.000000 15 H 2.262066 2.552620 1.101679 1.763667 0.000000 16 C 2.622831 3.527822 1.555267 2.200504 2.202308 17 H 3.704159 4.309764 2.192302 2.335594 2.824122 18 H 2.421746 4.097703 2.201859 3.004647 2.352386 19 O 2.025567 2.933475 3.794078 4.740364 3.971274 20 O 2.487091 4.478045 4.118033 5.128873 4.447362 21 C 2.529351 4.264960 4.582773 5.616740 4.751389 22 H 2.669659 4.786271 4.980083 6.064197 4.915690 23 H 3.555795 4.892868 5.443060 6.418809 5.719615 16 17 18 19 20 16 C 0.000000 17 H 1.103450 0.000000 18 H 1.103899 1.769623 0.000000 19 O 4.107476 5.189778 4.170870 0.000000 20 O 3.484352 4.440294 3.268132 2.385760 0.000000 21 C 4.414551 5.474940 4.231277 1.469732 1.471338 22 H 4.827064 5.891006 4.411582 2.110733 2.061288 23 H 5.256938 6.279777 5.177915 2.060055 2.111226 21 22 23 21 C 0.000000 22 H 1.094860 0.000000 23 H 1.095283 1.863421 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 -1.484514 -0.688959 -1.271773 2 6 0 -1.565201 0.654191 -1.266640 3 6 0 -0.817317 1.329836 -0.110271 4 6 0 0.579194 0.712455 -0.344391 5 6 0 0.542095 -0.711046 0.275463 6 6 0 -0.835079 -1.320311 -0.046818 7 1 0 -0.816560 2.431556 -0.150715 8 1 0 -2.055775 1.267775 -2.003047 9 1 0 -1.896087 -1.340823 -2.027357 10 1 0 0.776861 0.690751 -1.448415 11 1 0 0.668874 -0.687132 1.389598 12 1 0 -0.826936 -2.421529 -0.075157 13 6 0 -1.693339 -0.735044 1.133840 14 1 0 -2.758392 -0.972299 0.968491 15 1 0 -1.418111 -1.206734 2.090634 16 6 0 -1.479858 0.804287 1.195011 17 1 0 -2.448529 1.312867 1.338628 18 1 0 -0.850105 1.075842 2.060032 19 8 0 1.833125 -1.190182 -0.189762 20 8 0 1.843674 1.161561 0.211547 21 6 0 2.698008 -0.023018 0.033433 22 1 0 3.248535 -0.140861 0.972449 23 1 0 3.297897 0.085198 -0.876550 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0573490 1.0430608 0.9545408 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 383.5784501380 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000969 0.000163 0.000129 Ang= -0.11 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) = -0.625735698588E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9983 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 0.000316398 -0.000244182 -0.000438836 2 6 -0.000252944 0.000202784 0.001002169 3 6 -0.000028043 0.000126149 0.000242600 4 6 -0.000280038 -0.000373755 -0.000349715 5 6 0.000112203 -0.000296421 -0.000330580 6 6 0.000108003 0.000471472 -0.000332872 7 1 0.000033773 0.000014661 -0.000038756 8 1 -0.000026628 0.000001817 -0.000082267 9 1 -0.000109123 0.000065737 -0.000163633 10 1 0.000006480 -0.000133439 -0.000011334 11 1 0.000044586 0.000041686 0.000066597 12 1 -0.000005423 -0.000086957 0.000228899 13 6 0.000111459 -0.000212996 -0.000050189 14 1 0.000081261 0.000193176 0.000051364 15 1 -0.000046796 -0.000045229 0.000113435 16 6 0.000152183 -0.000092219 0.000355885 17 1 -0.000109027 0.000060028 -0.000080888 18 1 -0.000218925 0.000086259 -0.000246405 19 8 -0.000012693 0.000066765 0.000041489 20 8 -0.000175228 0.000241738 0.000392534 21 6 0.000334442 -0.000302006 -0.000446038 22 1 0.000029565 0.000070902 -0.000018119 23 1 -0.000065486 0.000144031 0.000094658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002169 RMS 0.000231062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578142 RMS 0.000103017 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.31D-04 DEPred=-1.33D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 9.82D-02 DXNew= 5.0454D+00 2.9464D-01 Trust test= 9.88D-01 RLast= 9.82D-02 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00413 0.00673 0.00863 0.00947 0.01128 Eigenvalues --- 0.01161 0.01787 0.02045 0.02921 0.03566 Eigenvalues --- 0.03702 0.03746 0.04294 0.04421 0.04597 Eigenvalues --- 0.04840 0.04945 0.05124 0.05403 0.06531 Eigenvalues --- 0.06998 0.07135 0.07582 0.07639 0.07930 Eigenvalues --- 0.08080 0.08160 0.08845 0.10033 0.10702 Eigenvalues --- 0.11081 0.11598 0.13761 0.14607 0.15505 Eigenvalues --- 0.15787 0.16497 0.17769 0.18165 0.19139 Eigenvalues --- 0.19983 0.21275 0.23851 0.24502 0.27596 Eigenvalues --- 0.28624 0.30361 0.30715 0.30983 0.31356 Eigenvalues --- 0.31455 0.31571 0.31619 0.34943 0.36430 Eigenvalues --- 0.37069 0.37202 0.37266 0.37497 0.38071 Eigenvalues --- 0.41340 0.47026 0.51769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-5.04964824D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92546 0.02840 0.04613 Iteration 1 RMS(Cart)= 0.00258580 RMS(Int)= 0.00001096 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54278 -0.00058 -0.00006 -0.00105 -0.00111 2.54167 R2 2.87890 0.00000 -0.00036 0.00106 0.00070 2.87960 R3 2.03988 -0.00013 -0.00005 -0.00026 -0.00031 2.03956 R4 2.89875 -0.00003 -0.00018 0.00151 0.00134 2.90009 R5 2.03481 0.00000 0.00010 -0.00006 0.00003 2.03484 R6 2.91913 -0.00052 -0.00048 -0.00286 -0.00333 2.91580 R7 2.08335 0.00005 0.00003 0.00018 0.00022 2.08357 R8 2.93907 0.00009 -0.00073 0.00106 0.00033 2.93940 R9 2.93483 -0.00024 0.00008 -0.00113 -0.00106 2.93377 R10 2.11988 0.00006 0.00000 0.00017 0.00017 2.12005 R11 2.74477 0.00016 0.00028 0.00076 0.00104 2.74581 R12 2.91023 -0.00024 -0.00003 -0.00064 -0.00067 2.90955 R13 2.11948 -0.00003 0.00009 0.00007 0.00016 2.11964 R14 2.74678 0.00004 -0.00009 0.00036 0.00026 2.74705 R15 2.08175 0.00017 -0.00002 0.00071 0.00069 2.08243 R16 2.97180 -0.00023 -0.00030 -0.00131 -0.00160 2.97020 R17 2.08553 -0.00021 -0.00008 -0.00040 -0.00048 2.08505 R18 2.08187 0.00001 0.00001 -0.00005 -0.00004 2.08183 R19 2.93903 -0.00015 -0.00002 -0.00066 -0.00068 2.93835 R20 2.08522 0.00003 0.00012 -0.00023 -0.00012 2.08510 R21 2.08607 0.00018 -0.00035 0.00142 0.00107 2.08714 R22 2.77739 0.00004 0.00023 0.00013 0.00036 2.77775 R23 2.78043 -0.00042 0.00008 -0.00263 -0.00255 2.77788 R24 2.06899 0.00004 0.00003 0.00034 0.00037 2.06935 R25 2.06979 0.00002 -0.00012 0.00032 0.00020 2.06999 A1 2.02213 -0.00006 0.00004 -0.00034 -0.00033 2.02180 A2 2.19272 0.00009 -0.00003 0.00100 0.00098 2.19370 A3 2.06587 -0.00003 -0.00004 -0.00017 -0.00020 2.06567 A4 1.99688 0.00012 0.00027 0.00057 0.00080 1.99767 A5 2.20622 -0.00002 -0.00006 0.00076 0.00067 2.20689 A6 2.07910 -0.00009 -0.00021 -0.00065 -0.00089 2.07821 A7 1.72185 -0.00013 -0.00034 -0.00226 -0.00261 1.71924 A8 1.99637 0.00003 0.00011 0.00011 0.00022 1.99659 A9 1.85057 0.00005 0.00021 0.00143 0.00165 1.85222 A10 1.97493 0.00000 -0.00012 0.00151 0.00140 1.97632 A11 1.95763 0.00005 -0.00012 0.00082 0.00070 1.95834 A12 1.94847 -0.00001 0.00022 -0.00159 -0.00137 1.94710 A13 1.85901 0.00005 0.00012 -0.00070 -0.00058 1.85844 A14 1.89251 -0.00004 -0.00006 -0.00059 -0.00065 1.89186 A15 2.22112 -0.00003 -0.00011 0.00044 0.00033 2.22145 A16 1.95981 0.00000 -0.00008 0.00003 -0.00006 1.95975 A17 1.72282 -0.00001 -0.00014 0.00113 0.00099 1.72381 A18 1.80213 0.00004 0.00025 -0.00018 0.00007 1.80220 A19 1.87597 -0.00004 0.00016 0.00063 0.00079 1.87676 A20 1.95436 0.00000 0.00016 -0.00078 -0.00062 1.95374 A21 1.72458 -0.00001 -0.00007 0.00017 0.00010 1.72468 A22 1.89378 0.00007 -0.00043 0.00087 0.00044 1.89422 A23 2.21041 0.00004 -0.00007 0.00056 0.00049 2.21090 A24 1.79730 -0.00007 0.00031 -0.00172 -0.00142 1.79588 A25 1.96658 -0.00002 -0.00029 0.00264 0.00234 1.96892 A26 1.97876 -0.00007 0.00033 -0.00257 -0.00223 1.97653 A27 1.78931 0.00004 -0.00003 -0.00197 -0.00201 1.78730 A28 1.97605 0.00004 0.00028 -0.00033 -0.00005 1.97600 A29 1.75554 0.00002 -0.00016 0.00031 0.00016 1.75570 A30 1.97728 0.00001 -0.00023 0.00225 0.00201 1.97929 A31 1.91155 -0.00001 0.00003 0.00017 0.00020 1.91175 A32 1.93514 -0.00006 -0.00013 -0.00022 -0.00035 1.93479 A33 1.89966 0.00004 0.00020 -0.00119 -0.00099 1.89866 A34 1.85373 0.00001 -0.00007 0.00027 0.00020 1.85393 A35 1.92958 -0.00002 -0.00013 0.00021 0.00008 1.92966 A36 1.93405 0.00004 0.00010 0.00080 0.00090 1.93495 A37 1.93897 -0.00013 0.00007 0.00095 0.00101 1.93998 A38 1.90440 0.00012 -0.00028 -0.00001 -0.00029 1.90411 A39 1.90869 0.00017 0.00000 0.00311 0.00311 1.91180 A40 1.91856 -0.00003 -0.00019 -0.00020 -0.00038 1.91818 A41 1.93115 -0.00002 -0.00010 -0.00099 -0.00110 1.93005 A42 1.86025 -0.00011 0.00052 -0.00298 -0.00247 1.85779 A43 1.78472 -0.00003 -0.00004 0.00027 0.00023 1.78495 A44 1.78260 0.00003 -0.00009 0.00056 0.00047 1.78307 A45 1.89236 0.00004 -0.00007 0.00061 0.00054 1.89290 A46 1.91842 0.00002 -0.00004 0.00000 -0.00004 1.91839 A47 1.84896 0.00002 -0.00019 0.00069 0.00050 1.84947 A48 1.91671 0.00011 0.00017 0.00282 0.00299 1.91970 A49 2.03509 -0.00010 -0.00003 -0.00120 -0.00123 2.03387 A50 3.81078 0.00006 -0.00011 0.00062 0.00051 3.81129 A51 4.26925 0.00007 -0.00012 0.00294 0.00282 4.27207 D1 0.13711 -0.00015 -0.00037 -0.01396 -0.01433 0.12278 D2 -3.05315 0.00000 -0.00002 0.00272 0.00272 -3.05043 D3 -3.08149 -0.00010 -0.00066 -0.00637 -0.00702 -3.08851 D4 0.01143 0.00005 -0.00030 0.01031 0.01002 0.02146 D5 -0.90902 0.00010 0.00020 0.01126 0.01146 -0.89756 D6 3.10094 0.00013 -0.00022 0.01164 0.01141 3.11235 D7 0.96303 0.00014 -0.00010 0.01157 0.01147 0.97450 D8 2.30369 0.00005 0.00047 0.00419 0.00467 2.30835 D9 0.03046 0.00008 0.00004 0.00457 0.00462 0.03508 D10 -2.10744 0.00009 0.00017 0.00451 0.00468 -2.10277 D11 0.96050 0.00014 0.00037 0.01022 0.01059 0.97109 D12 3.06148 0.00007 0.00007 0.01067 0.01074 3.07222 D13 -1.06676 0.00011 0.00057 0.00977 0.01034 -1.05642 D14 -2.13626 0.00000 0.00003 -0.00518 -0.00514 -2.14140 D15 -0.03527 -0.00007 -0.00027 -0.00473 -0.00499 -0.04027 D16 2.11967 -0.00003 0.00023 -0.00563 -0.00539 2.11428 D17 -1.40411 -0.00003 0.00020 -0.00221 -0.00201 -1.40612 D18 0.70863 -0.00003 0.00013 -0.00290 -0.00276 0.70587 D19 2.87042 -0.00004 0.00035 -0.00344 -0.00309 2.86733 D20 2.76227 0.00001 0.00032 -0.00167 -0.00134 2.76093 D21 -1.40818 0.00001 0.00026 -0.00235 -0.00209 -1.41027 D22 0.75362 -0.00001 0.00047 -0.00289 -0.00242 0.75120 D23 0.53883 -0.00002 0.00023 -0.00146 -0.00123 0.53761 D24 2.65157 -0.00002 0.00016 -0.00214 -0.00197 2.64959 D25 -1.46982 -0.00003 0.00038 -0.00268 -0.00230 -1.47213 D26 0.78880 -0.00009 -0.00051 -0.00046 -0.00098 0.78783 D27 -1.32917 -0.00005 -0.00014 -0.00081 -0.00095 -1.33012 D28 2.92544 -0.00009 -0.00060 0.00103 0.00043 2.92587 D29 -1.07215 0.00001 -0.00018 0.00108 0.00090 -1.07124 D30 3.09307 0.00005 0.00020 0.00073 0.00093 3.09400 D31 1.06449 0.00001 -0.00026 0.00258 0.00231 1.06680 D32 2.97355 -0.00002 -0.00010 -0.00034 -0.00043 2.97311 D33 0.85557 0.00002 0.00028 -0.00069 -0.00041 0.85516 D34 -1.17301 -0.00002 -0.00018 0.00116 0.00097 -1.17203 D35 0.69215 0.00004 -0.00017 0.00066 0.00049 0.69264 D36 -1.38612 -0.00002 0.00016 -0.00035 -0.00019 -1.38631 D37 3.01358 0.00007 -0.00020 0.00173 0.00153 3.01511 D38 -1.37697 0.00006 -0.00012 0.00180 0.00168 -1.37528 D39 2.82795 0.00000 0.00020 0.00079 0.00100 2.82894 D40 0.94447 0.00009 -0.00016 0.00287 0.00271 0.94718 D41 3.01657 0.00003 -0.00031 0.00145 0.00114 3.01771 D42 0.93829 -0.00003 0.00001 0.00044 0.00045 0.93875 D43 -0.94518 0.00005 -0.00035 0.00251 0.00217 -0.94302 D44 2.81824 0.00007 0.00021 -0.00178 -0.00157 2.81667 D45 0.74923 0.00003 0.00023 -0.00213 -0.00190 0.74733 D46 -1.26638 0.00002 0.00030 -0.00249 -0.00219 -1.26858 D47 0.41198 0.00003 0.00026 -0.00250 -0.00225 0.40973 D48 2.68658 -0.00006 0.00071 -0.00402 -0.00331 2.68327 D49 -1.48148 -0.00002 0.00047 -0.00131 -0.00084 -1.48232 D50 2.52868 0.00004 0.00030 -0.00258 -0.00228 2.52640 D51 -1.47990 -0.00004 0.00076 -0.00410 -0.00334 -1.48324 D52 0.63522 0.00000 0.00052 -0.00139 -0.00087 0.63435 D53 -1.60832 0.00005 0.00024 -0.00376 -0.00352 -1.61184 D54 0.66629 -0.00004 0.00070 -0.00528 -0.00458 0.66170 D55 2.78141 0.00000 0.00046 -0.00257 -0.00211 2.77929 D56 0.73887 -0.00001 0.00030 -0.00122 -0.00093 0.73794 D57 2.82666 -0.00004 0.00042 0.00015 0.00056 2.82722 D58 -1.27017 0.00001 0.00006 0.00004 0.00009 -1.27008 D59 0.97645 -0.00005 0.00008 -0.00263 -0.00254 0.97391 D60 3.01652 -0.00008 -0.00006 -0.00232 -0.00238 3.01414 D61 -1.13495 -0.00005 0.00010 -0.00225 -0.00214 -1.13709 D62 3.00647 -0.00006 -0.00030 -0.00031 -0.00061 3.00586 D63 -1.23664 -0.00009 -0.00044 -0.00001 -0.00046 -1.23710 D64 0.89507 -0.00005 -0.00028 0.00006 -0.00022 0.89485 D65 -1.16246 0.00001 -0.00017 0.00056 0.00039 -1.16207 D66 0.87761 -0.00002 -0.00032 0.00087 0.00055 0.87816 D67 3.00932 0.00001 -0.00015 0.00094 0.00079 3.01011 D68 0.26114 0.00000 0.00019 -0.00126 -0.00108 0.26007 D69 2.37080 0.00004 -0.00024 -0.00079 -0.00104 2.36976 D70 -1.86243 -0.00012 0.00022 -0.00518 -0.00496 -1.86739 D71 -1.83916 0.00000 0.00010 -0.00085 -0.00074 -1.83990 D72 0.27049 0.00004 -0.00033 -0.00038 -0.00071 0.26979 D73 2.32045 -0.00012 0.00013 -0.00476 -0.00463 2.31583 D74 2.39352 -0.00003 0.00021 -0.00181 -0.00160 2.39192 D75 -1.78002 0.00002 -0.00022 -0.00134 -0.00156 -1.78157 D76 0.26994 -0.00015 0.00024 -0.00572 -0.00548 0.26446 D77 -0.29538 0.00004 -0.00012 -0.00029 -0.00040 -0.29578 D78 1.71856 -0.00003 0.00000 -0.00323 -0.00323 1.71533 D79 -2.35183 -0.00012 -0.00018 -0.00425 -0.00443 -2.35626 D80 -0.31321 0.00001 -0.00009 0.00194 0.00185 -0.31137 D81 1.69954 0.00011 -0.00026 0.00462 0.00437 1.70391 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.015265 0.001800 NO RMS Displacement 0.002586 0.001200 NO Predicted change in Energy=-1.249068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.367985 -0.920033 0.950095 2 6 0 -4.363105 -0.523209 0.148994 3 6 0 -4.479338 0.924637 -0.346402 4 6 0 -4.587370 1.626558 1.023419 5 6 0 -6.063812 1.477312 1.479553 6 6 0 -6.526128 0.059240 1.097560 7 1 0 -3.621453 1.271009 -0.946184 8 1 0 -3.504903 -1.106995 -0.137647 9 1 0 -5.444269 -1.880955 1.435561 10 1 0 -3.871237 1.132615 1.731789 11 1 0 -6.735749 2.219620 0.973971 12 1 0 -7.337860 -0.320519 1.738831 13 6 0 -6.964916 0.290302 -0.393918 14 1 0 -7.198513 -0.680035 -0.864329 15 1 0 -7.889956 0.886602 -0.442709 16 6 0 -5.807763 1.000222 -1.152037 17 1 0 -5.659309 0.527941 -2.138130 18 1 0 -6.062034 2.057237 -1.346740 19 8 0 -5.937442 2.016797 2.823488 20 8 0 -4.410898 3.041319 1.303744 21 6 0 -5.066772 3.182033 2.611758 22 1 0 -5.671606 4.092498 2.545633 23 1 0 -4.318765 3.148502 3.411285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344996 0.000000 3 C 2.423510 1.534661 0.000000 4 C 2.664556 2.331611 1.542975 0.000000 5 C 2.551815 2.943616 2.479943 1.552487 0.000000 6 C 1.523817 2.432631 2.650149 2.494147 1.539669 7 H 3.383328 2.229054 1.102579 2.222329 3.448461 8 H 2.165459 1.076792 2.262881 3.161032 3.980201 9 H 1.079291 2.160474 3.460900 3.634114 3.415219 10 H 2.657943 2.342846 2.175298 1.121880 2.233791 11 H 3.424729 3.719292 2.917491 2.229282 1.121666 12 H 2.204979 3.379028 3.750967 3.445014 2.218697 13 C 2.412772 2.779564 2.565684 3.073622 2.393924 14 H 2.588546 3.015121 3.199552 3.962579 3.381638 15 H 3.400613 3.844002 3.412189 3.688379 2.716400 16 C 2.880927 2.469931 1.555465 2.571821 2.686716 17 H 3.423248 2.831253 2.181739 3.514456 3.761989 18 H 3.823779 3.432532 2.188237 2.824495 2.885178 19 O 3.529709 4.010371 3.656101 2.283687 1.453675 20 O 4.090646 3.747211 2.684774 1.453022 2.282357 21 C 4.436079 4.504350 3.767178 2.274237 2.276412 22 H 5.269097 5.362909 4.452045 3.094117 2.851236 23 H 4.869425 4.911819 4.369390 2.844357 3.093486 6 7 8 9 10 6 C 0.000000 7 H 3.752654 0.000000 8 H 3.466071 2.514403 0.000000 9 H 2.247003 4.350891 2.614411 0.000000 10 H 2.933058 2.693156 2.940212 3.412299 0.000000 11 H 2.174042 3.779642 4.768693 4.323853 3.156152 12 H 1.101977 4.853241 4.339502 2.472372 3.758872 13 C 1.571761 3.527822 3.740295 3.220826 3.846943 14 H 2.201736 4.075369 3.788551 3.131945 4.593071 15 H 2.217427 4.315249 4.826612 4.143508 4.575922 16 C 2.542083 2.212611 3.282151 3.889598 3.476221 17 H 3.382418 2.475023 3.363987 4.315123 4.305706 18 H 3.190921 2.595194 4.244194 4.861295 3.889969 19 O 2.675332 4.486694 4.944051 4.166776 2.498556 20 O 3.661899 2.969747 4.484077 5.031303 2.029189 21 C 3.764884 4.289512 5.328643 5.211506 2.530566 22 H 4.369701 4.935252 6.239336 6.079973 3.558732 23 H 4.446270 4.795702 5.600585 5.519573 2.661727 11 12 13 14 15 11 H 0.000000 12 H 2.720268 0.000000 13 C 2.376111 2.249624 0.000000 14 H 3.464318 2.631561 1.103363 0.000000 15 H 2.261882 2.553638 1.101659 1.763578 0.000000 16 C 2.620686 3.527417 1.554907 2.200052 2.202631 17 H 3.702117 4.309089 2.191657 2.334721 2.824691 18 H 2.421974 4.099049 2.201165 3.002826 2.351374 19 O 2.024634 2.932694 3.793176 4.739535 3.969595 20 O 2.487744 4.478656 4.119849 5.130284 4.449354 21 C 2.528650 4.264706 4.582483 5.616322 4.750699 22 H 2.666494 4.785608 4.976977 6.061052 4.912131 23 H 3.555999 4.893480 5.445272 6.421178 5.720390 16 17 18 19 20 16 C 0.000000 17 H 1.103389 0.000000 18 H 1.104465 1.768398 0.000000 19 O 4.105488 5.187648 4.172284 0.000000 20 O 3.485422 4.440957 3.274100 2.385289 0.000000 21 C 4.413108 5.473275 4.233842 1.469923 1.469991 22 H 4.822185 5.885902 4.409681 2.111020 2.058312 23 H 5.258909 6.281752 5.183497 2.060674 2.112275 21 22 23 21 C 0.000000 22 H 1.095053 0.000000 23 H 1.095391 1.862970 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 -1.490657 -0.683833 -1.271410 2 6 0 -1.560044 0.659365 -1.267308 3 6 0 -0.814226 1.330590 -0.106103 4 6 0 0.579765 0.712894 -0.342775 5 6 0 0.540546 -0.711711 0.272999 6 6 0 -0.836951 -1.318871 -0.050176 7 1 0 -0.813421 2.432592 -0.141741 8 1 0 -2.052887 1.276671 -1.999101 9 1 0 -1.907518 -1.333560 -2.025699 10 1 0 0.775628 0.693733 -1.447259 11 1 0 0.668200 -0.690374 1.387173 12 1 0 -0.828985 -2.420286 -0.084458 13 6 0 -1.693729 -0.737209 1.132209 14 1 0 -2.758895 -0.972596 0.966615 15 1 0 -1.418301 -1.212676 2.087051 16 6 0 -1.478142 0.801309 1.197180 17 1 0 -2.446294 1.310508 1.341631 18 1 0 -0.851277 1.069211 2.066151 19 8 0 1.831549 -1.191218 -0.192357 20 8 0 1.846071 1.159412 0.212531 21 6 0 2.697728 -0.025267 0.033395 22 1 0 3.245237 -0.143930 0.974297 23 1 0 3.301798 0.081557 -0.874112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0578922 1.0430724 0.9546413 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 383.5982238245 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001307 -0.000106 0.000588 Ang= -0.16 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) = -0.625742361731E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9983 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 0.000517378 0.000378379 0.000766699 2 6 -0.000636618 -0.000207171 -0.001045336 3 6 0.000189661 -0.000110818 -0.000106581 4 6 -0.000029541 0.000194549 0.000269724 5 6 0.000024603 0.000130803 -0.000020021 6 6 -0.000090409 -0.000188627 -0.000035577 7 1 0.000063258 -0.000039781 0.000029295 8 1 0.000141363 0.000097862 0.000215282 9 1 -0.000104702 -0.000011752 -0.000165795 10 1 0.000054467 0.000052979 0.000180111 11 1 -0.000034716 -0.000017624 -0.000010357 12 1 -0.000023880 0.000076117 0.000070461 13 6 -0.000092221 -0.000155328 -0.000071449 14 1 -0.000006872 0.000070503 -0.000053400 15 1 -0.000071209 -0.000007766 0.000019452 16 6 0.000096984 0.000053901 -0.000068357 17 1 -0.000035867 -0.000035299 -0.000135514 18 1 0.000108828 -0.000099715 0.000013628 19 8 0.000109144 0.000023582 0.000174982 20 8 0.000087233 -0.000277061 -0.000077617 21 6 -0.000139745 -0.000014916 -0.000057406 22 1 -0.000081070 0.000098626 0.000193837 23 1 -0.000046069 -0.000011443 -0.000086063 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045336 RMS 0.000217927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463973 RMS 0.000081896 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -6.66D-07 DEPred=-1.25D-05 R= 5.33D-02 Trust test= 5.33D-02 RLast= 4.07D-02 DXMaxT set to 1.50D+00 ITU= -1 1 0 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00418 0.00784 0.00834 0.00933 0.01116 Eigenvalues --- 0.01464 0.02010 0.02404 0.02921 0.03504 Eigenvalues --- 0.03589 0.03717 0.04280 0.04402 0.04531 Eigenvalues --- 0.04839 0.05040 0.05127 0.05398 0.06468 Eigenvalues --- 0.06897 0.07139 0.07596 0.07695 0.07986 Eigenvalues --- 0.08045 0.08238 0.08831 0.09868 0.10617 Eigenvalues --- 0.11104 0.11761 0.13708 0.14448 0.15516 Eigenvalues --- 0.15811 0.16427 0.18082 0.18189 0.19159 Eigenvalues --- 0.20226 0.21274 0.23835 0.24725 0.27677 Eigenvalues --- 0.28588 0.30297 0.30715 0.30804 0.31381 Eigenvalues --- 0.31482 0.31564 0.31643 0.34653 0.36417 Eigenvalues --- 0.37027 0.37179 0.37269 0.37494 0.38431 Eigenvalues --- 0.40906 0.47080 0.52603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-3.52578847D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52079 0.51651 -0.02178 -0.01552 Iteration 1 RMS(Cart)= 0.00108743 RMS(Int)= 0.00000458 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54167 0.00003 0.00055 -0.00077 -0.00022 2.54145 R2 2.87960 -0.00002 -0.00018 0.00005 -0.00014 2.87946 R3 2.03956 -0.00006 0.00017 -0.00028 -0.00012 2.03945 R4 2.90009 -0.00021 -0.00057 -0.00009 -0.00066 2.89942 R5 2.03484 0.00000 -0.00006 0.00008 0.00002 2.03486 R6 2.91580 0.00046 0.00178 -0.00054 0.00124 2.91704 R7 2.08357 0.00002 -0.00013 0.00014 0.00002 2.08359 R8 2.93940 0.00003 -0.00001 0.00049 0.00048 2.93988 R9 2.93377 0.00001 0.00048 -0.00069 -0.00021 2.93356 R10 2.12005 0.00013 -0.00009 0.00031 0.00022 2.12027 R11 2.74581 -0.00015 -0.00062 0.00026 -0.00036 2.74545 R12 2.90955 0.00006 0.00035 -0.00045 -0.00010 2.90945 R13 2.11964 0.00001 -0.00010 -0.00008 -0.00018 2.11946 R14 2.74705 0.00012 -0.00009 0.00022 0.00013 2.74718 R15 2.08243 0.00003 -0.00032 0.00043 0.00011 2.08255 R16 2.97020 0.00020 0.00087 -0.00024 0.00064 2.97083 R17 2.08505 -0.00004 0.00026 -0.00045 -0.00020 2.08486 R18 2.08183 0.00005 0.00002 0.00009 0.00011 2.08194 R19 2.93835 0.00020 0.00032 0.00019 0.00050 2.93885 R20 2.08510 0.00013 0.00000 0.00020 0.00020 2.08530 R21 2.08714 -0.00012 -0.00037 0.00017 -0.00020 2.08694 R22 2.77775 -0.00010 -0.00025 0.00003 -0.00023 2.77752 R23 2.77788 0.00016 0.00115 -0.00162 -0.00047 2.77741 R24 2.06935 0.00012 -0.00018 0.00027 0.00009 2.06944 R25 2.06999 -0.00009 -0.00004 -0.00004 -0.00008 2.06991 A1 2.02180 0.00003 0.00013 -0.00037 -0.00024 2.02157 A2 2.19370 0.00000 -0.00043 0.00029 -0.00016 2.19354 A3 2.06567 -0.00005 0.00012 -0.00027 -0.00017 2.06549 A4 1.99767 0.00004 -0.00048 0.00045 -0.00002 1.99765 A5 2.20689 -0.00001 -0.00028 -0.00003 -0.00033 2.20656 A6 2.07821 -0.00003 0.00048 -0.00055 -0.00009 2.07812 A7 1.71924 0.00002 0.00139 -0.00037 0.00103 1.72027 A8 1.99659 -0.00001 -0.00014 0.00003 -0.00011 1.99648 A9 1.85222 -0.00007 -0.00088 -0.00066 -0.00154 1.85068 A10 1.97632 0.00003 -0.00059 0.00015 -0.00044 1.97588 A11 1.95834 0.00001 -0.00028 0.00025 -0.00003 1.95831 A12 1.94710 0.00001 0.00051 0.00045 0.00097 1.94807 A13 1.85844 -0.00001 0.00020 0.00007 0.00027 1.85871 A14 1.89186 0.00006 0.00033 0.00024 0.00057 1.89243 A15 2.22145 0.00003 -0.00011 -0.00017 -0.00028 2.22117 A16 1.95975 -0.00004 0.00008 -0.00043 -0.00034 1.95941 A17 1.72381 -0.00002 -0.00040 0.00030 -0.00010 1.72371 A18 1.80220 -0.00004 -0.00014 -0.00010 -0.00024 1.80196 A19 1.87676 -0.00001 -0.00044 -0.00029 -0.00073 1.87603 A20 1.95374 0.00006 0.00020 0.00038 0.00058 1.95433 A21 1.72468 0.00000 0.00001 -0.00021 -0.00020 1.72448 A22 1.89422 -0.00002 -0.00005 0.00058 0.00054 1.89476 A23 2.21090 -0.00003 -0.00020 -0.00026 -0.00046 2.21045 A24 1.79588 0.00004 0.00054 -0.00018 0.00036 1.79625 A25 1.96892 -0.00003 -0.00100 -0.00008 -0.00108 1.96784 A26 1.97653 0.00007 0.00092 -0.00027 0.00064 1.97718 A27 1.78730 -0.00006 0.00092 -0.00020 0.00072 1.78803 A28 1.97600 -0.00009 -0.00009 -0.00052 -0.00062 1.97538 A29 1.75570 0.00009 0.00001 0.00035 0.00036 1.75606 A30 1.97929 0.00002 -0.00083 0.00088 0.00006 1.97935 A31 1.91175 0.00010 -0.00009 0.00046 0.00037 1.91212 A32 1.93479 -0.00005 0.00022 -0.00077 -0.00055 1.93424 A33 1.89866 -0.00004 0.00038 -0.00011 0.00027 1.89893 A34 1.85393 -0.00002 -0.00007 -0.00002 -0.00009 1.85384 A35 1.92966 -0.00005 0.00001 -0.00046 -0.00045 1.92921 A36 1.93495 0.00006 -0.00047 0.00090 0.00044 1.93539 A37 1.93998 -0.00001 -0.00049 -0.00022 -0.00072 1.93926 A38 1.90411 0.00004 0.00019 0.00059 0.00078 1.90489 A39 1.91180 -0.00005 -0.00143 0.00137 -0.00006 1.91173 A40 1.91818 -0.00001 0.00025 -0.00069 -0.00044 1.91774 A41 1.93005 0.00004 0.00055 0.00008 0.00063 1.93068 A42 1.85779 -0.00001 0.00097 -0.00114 -0.00017 1.85762 A43 1.78495 -0.00002 -0.00011 -0.00005 -0.00016 1.78478 A44 1.78307 0.00005 -0.00019 0.00048 0.00029 1.78336 A45 1.89290 -0.00003 -0.00020 0.00010 -0.00009 1.89281 A46 1.91839 -0.00004 0.00005 -0.00024 -0.00019 1.91820 A47 1.84947 -0.00002 -0.00013 -0.00001 -0.00014 1.84933 A48 1.91970 -0.00007 -0.00139 0.00039 -0.00100 1.91870 A49 2.03387 -0.00005 0.00061 -0.00125 -0.00064 2.03322 A50 3.81129 -0.00007 -0.00014 -0.00014 -0.00028 3.81101 A51 4.27207 -0.00021 -0.00109 -0.00120 -0.00229 4.26978 D1 0.12278 0.00022 0.00704 0.00142 0.00846 0.13124 D2 -3.05043 -0.00006 -0.00171 -0.00358 -0.00530 -3.05573 D3 -3.08851 0.00003 0.00395 -0.00466 -0.00071 -3.08922 D4 0.02146 -0.00025 -0.00480 -0.00966 -0.01446 0.00699 D5 -0.89756 -0.00018 -0.00558 -0.00069 -0.00627 -0.90383 D6 3.11235 -0.00010 -0.00537 0.00037 -0.00500 3.10736 D7 0.97450 -0.00012 -0.00546 -0.00042 -0.00588 0.96862 D8 2.30835 -0.00001 -0.00270 0.00489 0.00219 2.31054 D9 0.03508 0.00007 -0.00249 0.00596 0.00346 0.03854 D10 -2.10277 0.00004 -0.00259 0.00516 0.00258 -2.10019 D11 0.97109 -0.00022 -0.00523 -0.00117 -0.00640 0.96469 D12 3.07222 -0.00017 -0.00512 -0.00121 -0.00634 3.06588 D13 -1.05642 -0.00022 -0.00520 -0.00110 -0.00630 -1.06272 D14 -2.14140 0.00004 0.00285 0.00342 0.00627 -2.13513 D15 -0.04027 0.00008 0.00295 0.00339 0.00633 -0.03393 D16 2.11428 0.00004 0.00287 0.00350 0.00636 2.12064 D17 -1.40612 0.00005 0.00088 -0.00041 0.00047 -1.40566 D18 0.70587 0.00003 0.00127 -0.00075 0.00052 0.70639 D19 2.86733 0.00006 0.00133 -0.00078 0.00054 2.86788 D20 2.76093 0.00003 0.00047 -0.00029 0.00017 2.76111 D21 -1.41027 0.00001 0.00086 -0.00063 0.00023 -1.41003 D22 0.75120 0.00004 0.00092 -0.00066 0.00025 0.75145 D23 0.53761 -0.00002 0.00049 -0.00125 -0.00076 0.53684 D24 2.64959 -0.00003 0.00088 -0.00159 -0.00071 2.64889 D25 -1.47213 0.00000 0.00094 -0.00163 -0.00069 -1.47281 D26 0.78783 0.00004 0.00062 -0.00043 0.00020 0.78802 D27 -1.33012 0.00003 0.00049 0.00019 0.00068 -1.32944 D28 2.92587 0.00005 0.00001 0.00046 0.00048 2.92635 D29 -1.07124 0.00005 -0.00043 0.00023 -0.00020 -1.07144 D30 3.09400 0.00003 -0.00056 0.00085 0.00029 3.09428 D31 1.06680 0.00005 -0.00104 0.00112 0.00008 1.06688 D32 2.97311 -0.00001 0.00017 -0.00055 -0.00039 2.97272 D33 0.85516 -0.00003 0.00004 0.00006 0.00010 0.85526 D34 -1.17203 0.00000 -0.00044 0.00034 -0.00011 -1.17214 D35 0.69264 0.00000 -0.00015 0.00127 0.00112 0.69376 D36 -1.38631 0.00001 0.00007 0.00051 0.00058 -1.38573 D37 3.01511 -0.00005 -0.00060 0.00070 0.00010 3.01521 D38 -1.37528 -0.00005 -0.00073 0.00117 0.00045 -1.37484 D39 2.82894 -0.00004 -0.00051 0.00042 -0.00009 2.82885 D40 0.94718 -0.00009 -0.00118 0.00061 -0.00057 0.94661 D41 3.01771 0.00002 -0.00040 0.00127 0.00087 3.01857 D42 0.93875 0.00003 -0.00018 0.00051 0.00033 0.93908 D43 -0.94302 -0.00003 -0.00085 0.00070 -0.00015 -0.94317 D44 2.81667 -0.00002 0.00062 -0.00069 -0.00007 2.81660 D45 0.74733 -0.00001 0.00079 -0.00097 -0.00018 0.74715 D46 -1.26858 0.00005 0.00087 -0.00059 0.00028 -1.26829 D47 0.40973 -0.00006 0.00096 -0.00061 0.00035 0.41008 D48 2.68327 -0.00006 0.00127 -0.00155 -0.00028 2.68299 D49 -1.48232 -0.00002 0.00024 -0.00053 -0.00029 -1.48261 D50 2.52640 -0.00001 0.00092 0.00001 0.00093 2.52733 D51 -1.48324 -0.00001 0.00123 -0.00093 0.00030 -1.48295 D52 0.63435 0.00002 0.00020 0.00009 0.00029 0.63464 D53 -1.61184 -0.00001 0.00152 0.00015 0.00167 -1.61017 D54 0.66170 -0.00001 0.00183 -0.00079 0.00104 0.66275 D55 2.77929 0.00002 0.00081 0.00023 0.00104 2.78033 D56 0.73794 0.00006 0.00026 0.00035 0.00060 0.73854 D57 2.82722 0.00002 -0.00047 -0.00040 -0.00087 2.82635 D58 -1.27008 0.00000 -0.00011 0.00006 -0.00005 -1.27013 D59 0.97391 0.00002 0.00111 -0.00116 -0.00005 0.97386 D60 3.01414 0.00003 0.00110 -0.00136 -0.00026 3.01388 D61 -1.13709 0.00005 0.00091 -0.00080 0.00010 -1.13699 D62 3.00586 0.00001 0.00033 -0.00119 -0.00086 3.00500 D63 -1.23710 0.00001 0.00032 -0.00139 -0.00106 -1.23816 D64 0.89485 0.00003 0.00014 -0.00083 -0.00070 0.89416 D65 -1.16207 -0.00004 -0.00017 -0.00117 -0.00134 -1.16341 D66 0.87816 -0.00004 -0.00018 -0.00136 -0.00155 0.87662 D67 3.01011 -0.00001 -0.00037 -0.00081 -0.00118 3.00893 D68 0.26007 0.00002 0.00054 0.00082 0.00136 0.26143 D69 2.36976 0.00006 0.00063 0.00095 0.00158 2.37134 D70 -1.86739 0.00007 0.00231 -0.00082 0.00149 -1.86590 D71 -1.83990 -0.00004 0.00040 0.00061 0.00101 -1.83890 D72 0.26979 0.00000 0.00049 0.00074 0.00123 0.27102 D73 2.31583 0.00000 0.00217 -0.00103 0.00114 2.31696 D74 2.39192 -0.00002 0.00077 0.00036 0.00113 2.39304 D75 -1.78157 0.00002 0.00086 0.00049 0.00135 -1.78022 D76 0.26446 0.00002 0.00254 -0.00128 0.00126 0.26572 D77 -0.29578 -0.00008 0.00029 -0.00110 -0.00081 -0.29659 D78 1.71533 0.00013 0.00138 0.00010 0.00148 1.71681 D79 -2.35626 0.00003 0.00208 -0.00160 0.00048 -2.35578 D80 -0.31137 0.00005 -0.00086 0.00150 0.00064 -0.31073 D81 1.70391 -0.00003 -0.00187 0.00175 -0.00012 1.70378 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.005534 0.001800 NO RMS Displacement 0.001088 0.001200 YES Predicted change in Energy=-8.266675D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.366766 -0.918358 0.952155 2 6 0 -4.365103 -0.523905 0.146066 3 6 0 -4.479459 0.924488 -0.347070 4 6 0 -4.587682 1.626138 1.023613 5 6 0 -6.064247 1.477930 1.479310 6 6 0 -6.526108 0.059676 1.097664 7 1 0 -3.620821 1.270725 -0.945869 8 1 0 -3.504460 -1.106244 -0.136213 9 1 0 -5.443597 -1.879758 1.436453 10 1 0 -3.872288 1.131749 1.732603 11 1 0 -6.736008 2.220301 0.973795 12 1 0 -7.338002 -0.319485 1.739186 13 6 0 -6.964701 0.289640 -0.394395 14 1 0 -7.197082 -0.680884 -0.864779 15 1 0 -7.890581 0.884741 -0.443174 16 6 0 -5.808020 1.000471 -1.152929 17 1 0 -5.660379 0.528468 -2.139396 18 1 0 -6.062115 2.057493 -1.347227 19 8 0 -5.937486 2.016959 2.823466 20 8 0 -4.410387 3.040540 1.304241 21 6 0 -5.066557 3.181856 2.611761 22 1 0 -5.671186 4.092645 2.547504 23 1 0 -4.318150 3.147516 3.410820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344880 0.000000 3 C 2.423094 1.534309 0.000000 4 C 2.662055 2.332877 1.543631 0.000000 5 C 2.550798 2.944822 2.480628 1.552375 0.000000 6 C 1.523745 2.432293 2.650270 2.493347 1.539615 7 H 3.382736 2.228671 1.102588 2.222611 3.448878 8 H 2.165186 1.076804 2.262512 3.159823 3.979998 9 H 1.079230 2.160228 3.460392 3.632401 3.414837 10 H 2.654336 2.345455 2.176386 1.121996 2.233536 11 H 3.424394 3.719811 2.918190 2.229533 1.121572 12 H 2.205412 3.379046 3.751160 3.444090 2.218262 13 C 2.413681 2.777024 2.565483 3.073629 2.394498 14 H 2.589923 3.011072 3.198549 3.961987 3.382092 15 H 3.401141 3.841938 3.412708 3.689211 2.717226 16 C 2.882358 2.468424 1.555717 2.572551 2.687433 17 H 3.425960 2.829940 2.182621 3.515706 3.762927 18 H 3.824443 3.431237 2.188336 2.825049 2.885344 19 O 3.527551 4.012088 3.656724 2.283458 1.453746 20 O 4.087970 3.748158 2.685009 1.452831 2.282028 21 C 4.433528 4.506035 3.767635 2.274157 2.276223 22 H 5.267634 5.365193 4.453761 3.095138 2.851714 23 H 4.865795 4.913263 4.369165 2.843588 3.093073 6 7 8 9 10 6 C 0.000000 7 H 3.752780 0.000000 8 H 3.465859 2.513775 0.000000 9 H 2.246778 4.350117 2.613782 0.000000 10 H 2.931765 2.693838 2.938773 3.409676 0.000000 11 H 2.174328 3.780370 4.768745 4.323756 3.156205 12 H 1.102037 4.853424 4.339604 2.472826 3.757299 13 C 1.572097 3.528199 3.740110 3.220566 3.846594 14 H 2.202230 4.074923 3.787769 3.131720 4.591981 15 H 2.217364 4.316543 4.826625 4.142847 4.576210 16 C 2.542816 2.213538 3.283039 3.890170 3.477152 17 H 3.383461 2.476944 3.366454 4.316624 4.307388 18 H 3.191247 2.596153 4.244689 4.861418 3.890720 19 O 2.675037 4.486835 4.943047 4.165590 2.497723 20 O 3.661215 2.969622 4.482347 5.029348 2.028923 21 C 3.764410 4.289441 5.327224 5.209937 2.530244 22 H 4.370099 4.936688 6.239030 6.079131 3.559074 23 H 4.445280 4.794721 5.598036 5.517086 2.660549 11 12 13 14 15 11 H 0.000000 12 H 2.720060 0.000000 13 C 2.377329 2.250012 0.000000 14 H 3.465518 2.632698 1.103258 0.000000 15 H 2.263749 2.553076 1.101716 1.763484 0.000000 16 C 2.621469 3.528095 1.555174 2.199882 2.203227 17 H 3.702868 4.310086 2.191649 2.334232 2.824518 18 H 2.422350 4.099251 2.201784 3.003267 2.352859 19 O 2.024912 2.931907 3.793867 4.740051 3.970823 20 O 2.488072 4.477708 4.120356 5.130235 4.451144 21 C 2.528753 4.263829 4.583103 5.616602 4.752313 22 H 2.667599 4.785242 4.979036 6.062888 4.915335 23 H 3.555961 4.892234 5.445305 6.420719 5.721510 16 17 18 19 20 16 C 0.000000 17 H 1.103495 0.000000 18 H 1.104360 1.768287 0.000000 19 O 4.106303 5.188679 4.172751 0.000000 20 O 3.486107 4.442029 3.274885 2.384909 0.000000 21 C 4.413739 5.474174 4.234255 1.469803 1.469740 22 H 4.824258 5.888167 4.411757 2.110815 2.059670 23 H 5.259022 6.282188 5.183490 2.060435 2.111309 21 22 23 21 C 0.000000 22 H 1.095100 0.000000 23 H 1.095348 1.862603 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 -1.487060 -0.684656 -1.272654 2 6 0 -1.562433 0.658093 -1.265901 3 6 0 -0.815152 1.330435 -0.106751 4 6 0 0.579485 0.712439 -0.343108 5 6 0 0.541042 -0.711415 0.274168 6 6 0 -0.835949 -1.319142 -0.049837 7 1 0 -0.814099 2.432395 -0.143929 8 1 0 -2.050962 1.274778 -2.001120 9 1 0 -1.904588 -1.334782 -2.026141 10 1 0 0.775728 0.691817 -1.447617 11 1 0 0.668383 -0.689433 1.388271 12 1 0 -0.826972 -2.420633 -0.083323 13 6 0 -1.694559 -0.737181 1.131517 14 1 0 -2.759513 -0.972195 0.964729 15 1 0 -1.420329 -1.213174 2.086509 16 6 0 -1.479231 0.801624 1.196941 17 1 0 -2.447783 1.310210 1.341677 18 1 0 -0.852501 1.070045 2.065717 19 8 0 1.832262 -1.190619 -0.191117 20 8 0 1.845465 1.160005 0.211598 21 6 0 2.697719 -0.024177 0.034085 22 1 0 3.246399 -0.143013 0.974336 23 1 0 3.301244 0.082777 -0.873718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0582351 1.0430395 0.9545949 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 383.5987346914 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000214 0.000146 -0.000218 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) = -0.625814174056E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9983 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 -0.000168917 -0.000132819 0.000058022 2 6 0.000246764 0.000177927 -0.000004357 3 6 -0.000079875 -0.000018260 -0.000197576 4 6 0.000028151 0.000007744 -0.000008196 5 6 -0.000008280 0.000053388 -0.000034784 6 6 -0.000113083 -0.000051474 -0.000000219 7 1 -0.000016595 -0.000013352 0.000003823 8 1 -0.000011056 -0.000036694 -0.000083790 9 1 -0.000015620 0.000020203 0.000024767 10 1 0.000034763 0.000010184 0.000046526 11 1 -0.000029829 -0.000024102 -0.000019818 12 1 0.000006502 0.000020221 0.000009495 13 6 -0.000017017 -0.000014157 0.000065378 14 1 -0.000006265 0.000022978 -0.000016900 15 1 -0.000007060 0.000004127 -0.000006397 16 6 0.000090402 0.000050212 0.000094063 17 1 0.000026450 -0.000006684 -0.000052160 18 1 0.000056524 -0.000087434 0.000032673 19 8 -0.000003697 -0.000017761 0.000125713 20 8 0.000117805 -0.000006866 -0.000246604 21 6 -0.000087748 -0.000026486 0.000159461 22 1 -0.000017374 0.000057963 0.000042005 23 1 -0.000024946 0.000011141 0.000008876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246764 RMS 0.000075761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258030 RMS 0.000039701 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -7.18D-06 DEPred=-8.27D-06 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 2.5227D+00 8.1372D-02 Trust test= 8.69D-01 RLast= 2.71D-02 DXMaxT set to 1.50D+00 ITU= 1 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00417 0.00828 0.00885 0.00949 0.01148 Eigenvalues --- 0.01561 0.02012 0.02513 0.02913 0.03508 Eigenvalues --- 0.03617 0.03726 0.04292 0.04418 0.04532 Eigenvalues --- 0.04832 0.05060 0.05119 0.05381 0.06465 Eigenvalues --- 0.07043 0.07145 0.07607 0.07690 0.07981 Eigenvalues --- 0.08039 0.08226 0.08858 0.09831 0.10726 Eigenvalues --- 0.11115 0.11735 0.13698 0.14672 0.15413 Eigenvalues --- 0.15811 0.16453 0.17913 0.18237 0.19122 Eigenvalues --- 0.20171 0.21275 0.23944 0.25600 0.27657 Eigenvalues --- 0.28643 0.30484 0.30609 0.30756 0.31394 Eigenvalues --- 0.31462 0.31568 0.31769 0.34884 0.36456 Eigenvalues --- 0.37053 0.37152 0.37267 0.37508 0.38118 Eigenvalues --- 0.42328 0.46719 0.53480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.93210279D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.70962 0.14147 0.13254 0.01412 0.00224 Iteration 1 RMS(Cart)= 0.00053877 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54145 0.00025 0.00023 0.00023 0.00046 2.54192 R2 2.87946 0.00003 -0.00011 0.00019 0.00007 2.87953 R3 2.03945 -0.00001 0.00008 -0.00011 -0.00003 2.03942 R4 2.89942 -0.00003 -0.00002 -0.00025 -0.00028 2.89915 R5 2.03486 0.00003 0.00000 0.00006 0.00006 2.03492 R6 2.91704 0.00008 0.00008 0.00047 0.00056 2.91760 R7 2.08359 -0.00002 -0.00003 0.00000 -0.00003 2.08356 R8 2.93988 -0.00015 -0.00012 -0.00059 -0.00071 2.93917 R9 2.93356 0.00010 0.00022 0.00002 0.00024 2.93381 R10 2.12027 0.00005 -0.00008 0.00018 0.00010 2.12037 R11 2.74545 0.00001 -0.00001 -0.00007 -0.00008 2.74537 R12 2.90945 0.00004 0.00011 -0.00001 0.00011 2.90956 R13 2.11946 0.00001 0.00002 0.00004 0.00007 2.11953 R14 2.74718 0.00010 -0.00009 0.00023 0.00015 2.74733 R15 2.08255 -0.00001 -0.00014 0.00012 -0.00001 2.08253 R16 2.97083 -0.00002 0.00004 -0.00005 -0.00001 2.97082 R17 2.08486 -0.00001 0.00012 -0.00016 -0.00003 2.08482 R18 2.08194 0.00001 -0.00003 0.00004 0.00001 2.08196 R19 2.93885 0.00007 -0.00003 0.00042 0.00038 2.93924 R20 2.08530 0.00005 -0.00002 0.00014 0.00011 2.08542 R21 2.08694 -0.00010 -0.00015 -0.00006 -0.00021 2.08673 R22 2.77752 0.00001 0.00002 -0.00005 -0.00003 2.77750 R23 2.77741 0.00026 0.00057 0.00042 0.00099 2.77840 R24 2.06944 0.00006 -0.00008 0.00014 0.00006 2.06950 R25 2.06991 -0.00001 -0.00003 -0.00001 -0.00004 2.06987 A1 2.02157 -0.00002 0.00014 -0.00004 0.00010 2.02167 A2 2.19354 0.00004 -0.00014 0.00023 0.00010 2.19364 A3 2.06549 -0.00002 0.00007 -0.00027 -0.00020 2.06530 A4 1.99765 -0.00001 -0.00009 0.00014 0.00006 1.99770 A5 2.20656 0.00002 -0.00003 0.00008 0.00006 2.20662 A6 2.07812 -0.00001 0.00017 -0.00019 -0.00001 2.07811 A7 1.72027 0.00001 0.00004 0.00004 0.00008 1.72035 A8 1.99648 -0.00001 0.00000 -0.00013 -0.00014 1.99635 A9 1.85068 0.00000 0.00023 -0.00021 0.00002 1.85070 A10 1.97588 0.00001 -0.00013 0.00026 0.00013 1.97601 A11 1.95831 -0.00003 -0.00012 0.00004 -0.00009 1.95822 A12 1.94807 0.00001 0.00001 -0.00002 -0.00001 1.94806 A13 1.85871 0.00000 0.00005 -0.00003 0.00002 1.85872 A14 1.89243 0.00001 -0.00007 0.00035 0.00027 1.89270 A15 2.22117 -0.00001 0.00002 -0.00010 -0.00008 2.22109 A16 1.95941 0.00000 0.00007 0.00001 0.00009 1.95950 A17 1.72371 0.00000 -0.00015 -0.00005 -0.00021 1.72350 A18 1.80196 -0.00001 0.00010 -0.00020 -0.00011 1.80185 A19 1.87603 0.00002 0.00011 0.00013 0.00024 1.87627 A20 1.95433 0.00000 -0.00003 0.00001 -0.00002 1.95430 A21 1.72448 0.00002 0.00000 0.00011 0.00012 1.72460 A22 1.89476 -0.00003 -0.00026 -0.00011 -0.00037 1.89439 A23 2.21045 -0.00003 0.00004 -0.00014 -0.00010 2.21035 A24 1.79625 0.00003 0.00015 0.00002 0.00017 1.79642 A25 1.96784 0.00001 -0.00008 0.00009 0.00001 1.96785 A26 1.97718 0.00001 0.00019 -0.00018 0.00002 1.97720 A27 1.78803 -0.00001 0.00014 -0.00023 -0.00009 1.78794 A28 1.97538 -0.00001 0.00023 -0.00038 -0.00016 1.97523 A29 1.75606 -0.00003 -0.00017 0.00002 -0.00015 1.75592 A30 1.97935 0.00003 -0.00039 0.00076 0.00037 1.97972 A31 1.91212 0.00002 -0.00016 0.00038 0.00022 1.91234 A32 1.93424 0.00000 0.00020 -0.00015 0.00005 1.93429 A33 1.89893 0.00000 0.00011 -0.00013 -0.00002 1.89892 A34 1.85384 -0.00001 -0.00001 -0.00010 -0.00011 1.85373 A35 1.92921 -0.00002 0.00011 -0.00020 -0.00010 1.92911 A36 1.93539 0.00001 -0.00026 0.00021 -0.00005 1.93534 A37 1.93926 0.00006 0.00005 0.00026 0.00030 1.93957 A38 1.90489 -0.00003 -0.00016 0.00026 0.00010 1.90500 A39 1.91173 -0.00005 -0.00051 -0.00001 -0.00052 1.91122 A40 1.91774 0.00000 0.00017 0.00004 0.00021 1.91795 A41 1.93068 -0.00001 -0.00002 -0.00006 -0.00008 1.93061 A42 1.85762 0.00001 0.00048 -0.00052 -0.00004 1.85758 A43 1.78478 -0.00001 0.00002 -0.00025 -0.00022 1.78456 A44 1.78336 -0.00002 -0.00016 -0.00010 -0.00026 1.78309 A45 1.89281 -0.00001 -0.00010 0.00012 0.00002 1.89283 A46 1.91820 0.00001 0.00004 0.00023 0.00027 1.91846 A47 1.84933 -0.00001 -0.00010 0.00022 0.00012 1.84945 A48 1.91870 0.00002 -0.00025 0.00026 0.00001 1.91871 A49 2.03322 -0.00003 0.00035 -0.00043 -0.00007 2.03315 A50 3.81101 0.00000 -0.00007 0.00035 0.00029 3.81130 A51 4.26978 -0.00003 0.00000 0.00024 0.00025 4.27003 D1 0.13124 -0.00002 -0.00039 -0.00031 -0.00070 0.13054 D2 -3.05573 0.00003 0.00156 0.00074 0.00230 -3.05343 D3 -3.08922 -0.00001 0.00085 -0.00157 -0.00072 -3.08994 D4 0.00699 0.00004 0.00280 -0.00052 0.00228 0.00927 D5 -0.90383 0.00002 0.00014 0.00035 0.00049 -0.90334 D6 3.10736 0.00001 -0.00029 0.00098 0.00069 3.10805 D7 0.96862 -0.00001 -0.00001 0.00029 0.00029 0.96891 D8 2.31054 0.00001 -0.00099 0.00149 0.00050 2.31105 D9 0.03854 0.00001 -0.00141 0.00211 0.00070 0.03924 D10 -2.10019 -0.00002 -0.00114 0.00143 0.00030 -2.09989 D11 0.96469 0.00001 0.00033 0.00006 0.00039 0.96508 D12 3.06588 0.00003 0.00020 0.00033 0.00053 3.06641 D13 -1.06272 0.00003 0.00038 0.00007 0.00045 -1.06227 D14 -2.13513 -0.00004 -0.00146 -0.00091 -0.00237 -2.13750 D15 -0.03393 -0.00002 -0.00160 -0.00063 -0.00223 -0.03616 D16 2.12064 -0.00001 -0.00141 -0.00090 -0.00231 2.11833 D17 -1.40566 0.00000 0.00020 0.00011 0.00031 -1.40534 D18 0.70639 0.00000 0.00027 0.00030 0.00057 0.70696 D19 2.86788 0.00000 0.00036 0.00029 0.00065 2.86852 D20 2.76111 -0.00001 0.00024 0.00013 0.00037 2.76148 D21 -1.41003 0.00000 0.00031 0.00032 0.00063 -1.40940 D22 0.75145 0.00000 0.00040 0.00031 0.00070 0.75216 D23 0.53684 0.00000 0.00044 -0.00009 0.00035 0.53719 D24 2.64889 0.00001 0.00052 0.00009 0.00061 2.64950 D25 -1.47281 0.00000 0.00060 0.00008 0.00068 -1.47213 D26 0.78802 0.00002 0.00008 0.00029 0.00037 0.78840 D27 -1.32944 -0.00001 -0.00005 -0.00010 -0.00015 -1.32959 D28 2.92635 0.00002 -0.00025 0.00038 0.00013 2.92647 D29 -1.07144 0.00001 -0.00003 0.00034 0.00031 -1.07113 D30 3.09428 -0.00002 -0.00016 -0.00005 -0.00021 3.09407 D31 1.06688 0.00001 -0.00036 0.00043 0.00006 1.06695 D32 2.97272 0.00001 0.00025 -0.00003 0.00021 2.97294 D33 0.85526 -0.00002 0.00011 -0.00042 -0.00031 0.85495 D34 -1.17214 0.00001 -0.00009 0.00006 -0.00003 -1.17217 D35 0.69376 -0.00001 -0.00044 -0.00003 -0.00047 0.69329 D36 -1.38573 0.00002 -0.00017 0.00001 -0.00016 -1.38589 D37 3.01521 -0.00002 -0.00033 -0.00007 -0.00040 3.01481 D38 -1.37484 -0.00002 -0.00042 -0.00044 -0.00087 -1.37571 D39 2.82885 0.00001 -0.00015 -0.00040 -0.00055 2.82830 D40 0.94661 -0.00003 -0.00031 -0.00048 -0.00079 0.94582 D41 3.01857 -0.00002 -0.00048 -0.00019 -0.00067 3.01790 D42 0.93908 0.00001 -0.00021 -0.00015 -0.00036 0.93872 D43 -0.94317 -0.00003 -0.00037 -0.00023 -0.00059 -0.94376 D44 2.81660 -0.00001 0.00032 -0.00015 0.00018 2.81678 D45 0.74715 0.00000 0.00039 0.00001 0.00040 0.74754 D46 -1.26829 0.00000 0.00034 0.00007 0.00041 -1.26789 D47 0.41008 0.00001 0.00028 -0.00021 0.00008 0.41015 D48 2.68299 0.00002 0.00069 -0.00072 -0.00003 2.68296 D49 -1.48261 0.00003 0.00023 0.00001 0.00025 -1.48236 D50 2.52733 0.00000 0.00016 -0.00018 -0.00002 2.52731 D51 -1.48295 0.00001 0.00057 -0.00070 -0.00013 -1.48307 D52 0.63464 0.00002 0.00011 0.00004 0.00015 0.63479 D53 -1.61017 -0.00002 0.00014 -0.00040 -0.00026 -1.61043 D54 0.66275 -0.00001 0.00055 -0.00091 -0.00037 0.66238 D55 2.78033 0.00000 0.00009 -0.00018 -0.00009 2.78024 D56 0.73854 0.00001 0.00007 0.00016 0.00023 0.73877 D57 2.82635 0.00003 0.00025 0.00036 0.00062 2.82697 D58 -1.27013 -0.00001 0.00006 0.00011 0.00017 -1.26996 D59 0.97386 0.00001 0.00049 0.00007 0.00056 0.97442 D60 3.01388 0.00001 0.00050 0.00009 0.00059 3.01447 D61 -1.13699 0.00002 0.00038 0.00017 0.00055 -1.13644 D62 3.00500 0.00001 0.00039 0.00010 0.00049 3.00550 D63 -1.23816 0.00001 0.00040 0.00012 0.00052 -1.23764 D64 0.89416 0.00002 0.00028 0.00020 0.00049 0.89464 D65 -1.16341 -0.00001 0.00037 0.00003 0.00039 -1.16301 D66 0.87662 0.00000 0.00038 0.00004 0.00042 0.87704 D67 3.00893 0.00000 0.00026 0.00013 0.00039 3.00932 D68 0.26143 0.00000 -0.00031 -0.00028 -0.00060 0.26083 D69 2.37134 0.00001 -0.00037 0.00024 -0.00013 2.37121 D70 -1.86590 0.00002 0.00031 -0.00041 -0.00010 -1.86600 D71 -1.83890 -0.00002 -0.00025 -0.00054 -0.00080 -1.83969 D72 0.27102 -0.00001 -0.00031 -0.00002 -0.00033 0.27069 D73 2.31696 0.00000 0.00037 -0.00067 -0.00030 2.31667 D74 2.39304 0.00000 -0.00015 -0.00042 -0.00058 2.39247 D75 -1.78022 0.00001 -0.00021 0.00010 -0.00011 -1.78033 D76 0.26572 0.00002 0.00047 -0.00054 -0.00008 0.26564 D77 -0.29659 0.00000 0.00023 -0.00010 0.00012 -0.29646 D78 1.71681 0.00003 0.00022 -0.00035 -0.00012 1.71669 D79 -2.35578 -0.00001 0.00062 -0.00058 0.00004 -2.35575 D80 -0.31073 -0.00001 -0.00046 0.00006 -0.00040 -0.31113 D81 1.70378 -0.00001 -0.00076 0.00052 -0.00024 1.70355 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003055 0.001800 NO RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-6.817398D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.366846 -0.918557 0.952062 2 6 0 -4.364789 -0.523873 0.146166 3 6 0 -4.479220 0.924297 -0.347155 4 6 0 -4.587554 1.626395 1.023622 5 6 0 -6.064135 1.477801 1.479579 6 6 0 -6.526140 0.059549 1.097876 7 1 0 -3.620599 1.270315 -0.946076 8 1 0 -3.505146 -1.106912 -0.137830 9 1 0 -5.444032 -1.880112 1.435962 10 1 0 -3.871767 1.132780 1.732843 11 1 0 -6.736182 2.219955 0.974048 12 1 0 -7.337853 -0.319527 1.739665 13 6 0 -6.964693 0.289827 -0.394139 14 1 0 -7.197734 -0.680413 -0.864743 15 1 0 -7.890211 0.885508 -0.442891 16 6 0 -5.807479 1.000099 -1.152799 17 1 0 -5.659904 0.528087 -2.139338 18 1 0 -6.061049 2.057137 -1.347068 19 8 0 -5.937431 2.016704 2.823875 20 8 0 -4.411075 3.040967 1.303686 21 6 0 -5.067072 3.181963 2.611915 22 1 0 -5.671898 4.092658 2.547637 23 1 0 -4.318372 3.148053 3.410687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345125 0.000000 3 C 2.423212 1.534163 0.000000 4 C 2.662555 2.333068 1.543926 0.000000 5 C 2.550886 2.944905 2.480984 1.552504 0.000000 6 C 1.523784 2.432606 2.650620 2.493720 1.539671 7 H 3.382819 2.228435 1.102571 2.222949 3.449307 8 H 2.165472 1.076835 2.262398 3.160940 3.980600 9 H 1.079214 2.160491 3.460502 3.633066 3.414968 10 H 2.655723 2.346298 2.176891 1.122052 2.233754 11 H 3.424299 3.719877 2.918593 2.229658 1.121607 12 H 2.205454 3.379365 3.751493 3.444340 2.218196 13 C 2.413621 2.777326 2.565607 3.073638 2.394391 14 H 2.590298 3.011979 3.198954 3.962363 3.382127 15 H 3.401164 3.842127 3.412554 3.688782 2.716846 16 C 2.881986 2.468027 1.555340 2.572406 2.687655 17 H 3.425700 2.829748 2.182412 3.515755 3.763233 18 H 3.823961 3.430548 2.187541 2.824340 2.885408 19 O 3.527748 4.012214 3.657207 2.283729 1.453823 20 O 4.088395 3.748344 2.685184 1.452789 2.281893 21 C 4.433874 4.506255 3.768119 2.274292 2.276068 22 H 5.267940 5.365440 4.454302 3.095299 2.851679 23 H 4.866359 4.913480 4.369478 2.843586 3.092993 6 7 8 9 10 6 C 0.000000 7 H 3.753114 0.000000 8 H 3.466123 2.513523 0.000000 9 H 2.246673 4.350195 2.614181 0.000000 10 H 2.932696 2.694180 2.941096 3.411403 0.000000 11 H 2.174122 3.780945 4.769057 4.323605 3.156358 12 H 1.102030 4.853739 4.339885 2.472694 3.758058 13 C 1.572090 3.528308 3.739658 3.220297 3.847182 14 H 2.202375 4.075272 3.787546 3.131771 4.593166 15 H 2.217399 4.316347 4.826136 4.142768 4.576336 16 C 2.542961 2.213187 3.281828 3.889652 3.477286 17 H 3.383704 2.476599 3.364853 4.316109 4.307769 18 H 3.191304 2.595318 4.243359 4.860853 3.890147 19 O 2.675090 4.487464 4.944156 4.165923 2.497727 20 O 3.661245 2.970099 4.483701 5.030061 2.028843 21 C 3.764394 4.290219 5.328710 5.210524 2.529955 22 H 4.370069 4.937557 6.240358 6.079615 3.558825 23 H 4.445469 4.795223 5.599824 5.518069 2.660064 11 12 13 14 15 11 H 0.000000 12 H 2.719770 0.000000 13 C 2.376877 2.250262 0.000000 14 H 3.465013 2.633023 1.103241 0.000000 15 H 2.262796 2.553578 1.101724 1.763404 0.000000 16 C 2.621835 3.528428 1.555376 2.199978 2.203377 17 H 3.703237 4.310525 2.192023 2.334520 2.824881 18 H 2.422786 4.099596 2.201825 3.003144 2.352889 19 O 2.025135 2.931667 3.793808 4.740116 3.970479 20 O 2.487739 4.477615 4.119751 5.129934 4.449823 21 C 2.528635 4.263532 4.582769 5.616477 4.751384 22 H 2.667564 4.784935 4.978643 6.062566 4.914262 23 H 3.555894 4.892208 5.445105 6.420839 5.720769 16 17 18 19 20 16 C 0.000000 17 H 1.103555 0.000000 18 H 1.104250 1.768221 0.000000 19 O 4.106618 5.189074 4.172970 0.000000 20 O 3.485601 4.441685 3.273657 2.385341 0.000000 21 C 4.413820 5.474387 4.234001 1.469789 1.470264 22 H 4.824472 5.888467 4.411747 2.111018 2.059889 23 H 5.258950 6.282254 5.182977 2.060498 2.111756 21 22 23 21 C 0.000000 22 H 1.095130 0.000000 23 H 1.095326 1.862570 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 -1.487428 -0.685469 -1.272078 2 6 0 -1.562679 0.657537 -1.266071 3 6 0 -0.815587 1.330451 -0.107323 4 6 0 0.579491 0.712617 -0.343424 5 6 0 0.541296 -0.711282 0.274089 6 6 0 -0.835709 -1.319457 -0.049278 7 1 0 -0.814980 2.432379 -0.144999 8 1 0 -2.053243 1.273812 -2.000322 9 1 0 -1.905416 -1.336070 -2.024878 10 1 0 0.776309 0.692010 -1.447887 11 1 0 0.668635 -0.689105 1.388223 12 1 0 -0.826283 -2.420945 -0.082525 13 6 0 -1.693920 -0.737059 1.132141 14 1 0 -2.758895 -0.972609 0.966352 15 1 0 -1.418914 -1.212164 2.087359 16 6 0 -1.479270 0.802098 1.196307 17 1 0 -2.447947 1.310560 1.341100 18 1 0 -0.852306 1.071368 2.064511 19 8 0 1.832496 -1.190611 -0.191363 20 8 0 1.845141 1.160386 0.211760 21 6 0 2.697813 -0.024094 0.033900 22 1 0 3.246583 -0.142622 0.974172 23 1 0 3.301322 0.083126 -0.873856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0580261 1.0430424 0.9544954 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 383.5888048166 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000171 -0.000065 -0.000073 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) = -0.625819269994E-01 A.U. after 9 cycles NFock= 8 Conv=0.83D-08 -V/T= 0.9983 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 0.000052019 -0.000004578 -0.000070862 2 6 -0.000067307 -0.000028522 0.000059166 3 6 0.000026998 0.000028714 0.000086161 4 6 -0.000012827 -0.000046136 -0.000058570 5 6 0.000012041 -0.000002123 -0.000053849 6 6 0.000006189 -0.000016482 -0.000012587 7 1 0.000004339 0.000014363 0.000021717 8 1 0.000006057 -0.000006084 0.000012077 9 1 0.000007753 0.000020755 0.000016692 10 1 -0.000005014 -0.000021643 -0.000020423 11 1 -0.000000200 -0.000005582 0.000007520 12 1 -0.000001308 0.000013721 -0.000015881 13 6 0.000046500 -0.000003191 0.000004349 14 1 0.000005001 0.000015745 -0.000004262 15 1 0.000002984 0.000005973 -0.000004475 16 6 -0.000095215 0.000038493 0.000041532 17 1 -0.000002845 -0.000015997 -0.000018553 18 1 -0.000006309 -0.000023937 -0.000005135 19 8 0.000050109 0.000025014 0.000005372 20 8 0.000017982 -0.000001350 0.000007463 21 6 -0.000012065 -0.000008911 -0.000024977 22 1 -0.000016338 0.000021200 0.000040169 23 1 -0.000018543 0.000000559 -0.000012645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095215 RMS 0.000029790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101009 RMS 0.000016295 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -5.10D-07 DEPred=-6.82D-07 R= 7.47D-01 Trust test= 7.47D-01 RLast= 6.71D-03 DXMaxT set to 1.50D+00 ITU= 0 1 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00414 0.00837 0.00951 0.01035 0.01176 Eigenvalues --- 0.01619 0.02014 0.02480 0.02944 0.03443 Eigenvalues --- 0.03614 0.03773 0.04291 0.04426 0.04531 Eigenvalues --- 0.04785 0.05081 0.05094 0.05340 0.06426 Eigenvalues --- 0.06967 0.07149 0.07584 0.07657 0.08026 Eigenvalues --- 0.08063 0.08222 0.08945 0.09849 0.10753 Eigenvalues --- 0.11126 0.11837 0.13748 0.14612 0.15585 Eigenvalues --- 0.15662 0.16422 0.18140 0.19127 0.19393 Eigenvalues --- 0.20756 0.21200 0.23937 0.26860 0.27848 Eigenvalues --- 0.28650 0.30407 0.30600 0.30825 0.31372 Eigenvalues --- 0.31443 0.31544 0.32076 0.34778 0.36432 Eigenvalues --- 0.36594 0.37138 0.37251 0.37347 0.37537 Eigenvalues --- 0.42091 0.46562 0.56586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.18758525D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.65335 0.25191 0.04841 0.03532 0.01101 Iteration 1 RMS(Cart)= 0.00023956 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54192 -0.00009 -0.00008 0.00000 -0.00008 2.54184 R2 2.87953 0.00000 -0.00007 0.00008 0.00000 2.87954 R3 2.03942 -0.00001 0.00003 -0.00006 -0.00003 2.03939 R4 2.89915 0.00002 0.00009 0.00002 0.00011 2.89926 R5 2.03492 0.00000 -0.00002 0.00005 0.00003 2.03496 R6 2.91760 -0.00010 -0.00018 -0.00018 -0.00036 2.91724 R7 2.08356 0.00000 0.00001 0.00000 0.00000 2.08356 R8 2.93917 0.00005 0.00027 -0.00006 0.00021 2.93938 R9 2.93381 -0.00004 -0.00002 -0.00004 -0.00006 2.93375 R10 2.12037 -0.00001 -0.00006 0.00009 0.00003 2.12040 R11 2.74537 0.00002 0.00004 0.00004 0.00008 2.74545 R12 2.90956 -0.00001 -0.00001 0.00001 0.00000 2.90956 R13 2.11953 -0.00001 -0.00002 0.00000 -0.00002 2.11951 R14 2.74733 0.00001 -0.00008 0.00013 0.00005 2.74737 R15 2.08253 -0.00001 -0.00004 0.00002 -0.00002 2.08252 R16 2.97082 -0.00003 0.00001 -0.00009 -0.00007 2.97075 R17 2.08482 -0.00001 0.00005 -0.00008 -0.00003 2.08480 R18 2.08196 0.00000 -0.00002 0.00002 0.00001 2.08196 R19 2.93924 -0.00006 -0.00014 -0.00016 -0.00030 2.93893 R20 2.08542 0.00002 -0.00004 0.00012 0.00008 2.08550 R21 2.08673 -0.00002 0.00002 -0.00010 -0.00008 2.08665 R22 2.77750 -0.00003 0.00001 -0.00004 -0.00002 2.77748 R23 2.77840 0.00001 -0.00014 0.00019 0.00005 2.77844 R24 2.06950 0.00002 -0.00005 0.00010 0.00005 2.06955 R25 2.06987 -0.00002 0.00000 -0.00005 -0.00005 2.06981 A1 2.02167 0.00000 0.00002 -0.00005 -0.00003 2.02163 A2 2.19364 0.00000 -0.00009 0.00018 0.00009 2.19373 A3 2.06530 -0.00001 0.00009 -0.00008 0.00001 2.06531 A4 1.99770 0.00000 -0.00005 0.00004 0.00000 1.99770 A5 2.20662 -0.00001 -0.00004 0.00001 -0.00002 2.20660 A6 2.07811 0.00001 0.00007 -0.00007 0.00000 2.07811 A7 1.72035 0.00000 -0.00003 0.00001 -0.00002 1.72033 A8 1.99635 0.00000 0.00004 0.00003 0.00008 1.99642 A9 1.85070 0.00000 0.00008 -0.00002 0.00006 1.85077 A10 1.97601 -0.00002 -0.00011 0.00001 -0.00010 1.97591 A11 1.95822 0.00000 -0.00002 -0.00004 -0.00006 1.95817 A12 1.94806 0.00001 0.00004 0.00000 0.00003 1.94810 A13 1.85872 0.00000 0.00002 0.00002 0.00004 1.85877 A14 1.89270 -0.00001 -0.00012 0.00000 -0.00012 1.89258 A15 2.22109 0.00000 0.00003 -0.00001 0.00002 2.22111 A16 1.95950 0.00000 -0.00002 -0.00002 -0.00004 1.95946 A17 1.72350 0.00000 0.00001 0.00003 0.00004 1.72354 A18 1.80185 0.00001 0.00008 -0.00002 0.00006 1.80191 A19 1.87627 0.00000 -0.00004 0.00006 0.00002 1.87629 A20 1.95430 0.00001 0.00001 0.00013 0.00014 1.95444 A21 1.72460 -0.00001 -0.00006 -0.00010 -0.00015 1.72445 A22 1.89439 0.00000 0.00004 -0.00006 -0.00002 1.89437 A23 2.21035 0.00000 0.00004 -0.00005 -0.00001 2.21033 A24 1.79642 0.00000 0.00000 0.00005 0.00005 1.79646 A25 1.96785 -0.00001 -0.00003 -0.00002 -0.00005 1.96780 A26 1.97720 0.00000 0.00006 0.00002 0.00008 1.97728 A27 1.78794 0.00002 0.00010 0.00003 0.00013 1.78807 A28 1.97523 0.00001 0.00014 -0.00015 -0.00001 1.97521 A29 1.75592 -0.00001 -0.00002 -0.00003 -0.00004 1.75587 A30 1.97972 -0.00001 -0.00028 0.00017 -0.00011 1.97961 A31 1.91234 0.00000 -0.00014 0.00025 0.00012 1.91246 A32 1.93429 0.00001 0.00004 -0.00006 -0.00001 1.93428 A33 1.89892 0.00000 0.00005 -0.00002 0.00004 1.89895 A34 1.85373 0.00000 0.00004 -0.00005 -0.00001 1.85372 A35 1.92911 0.00000 0.00007 -0.00011 -0.00004 1.92907 A36 1.93534 -0.00001 -0.00007 -0.00002 -0.00009 1.93526 A37 1.93957 -0.00001 -0.00010 0.00010 0.00001 1.93958 A38 1.90500 0.00001 -0.00006 -0.00002 -0.00008 1.90492 A39 1.91122 0.00001 -0.00001 0.00016 0.00015 1.91137 A40 1.91795 -0.00001 -0.00002 -0.00005 -0.00007 1.91788 A41 1.93061 0.00000 0.00003 -0.00002 0.00001 1.93062 A42 1.85758 0.00000 0.00017 -0.00020 -0.00003 1.85755 A43 1.78456 0.00002 0.00009 -0.00006 0.00003 1.78459 A44 1.78309 0.00000 0.00004 -0.00006 -0.00002 1.78308 A45 1.89283 -0.00001 -0.00006 0.00000 -0.00006 1.89277 A46 1.91846 0.00000 -0.00009 -0.00001 -0.00010 1.91837 A47 1.84945 -0.00001 -0.00010 -0.00013 -0.00022 1.84922 A48 1.91871 0.00000 -0.00014 0.00002 -0.00012 1.91859 A49 2.03315 -0.00002 0.00013 -0.00038 -0.00025 2.03290 A50 3.81130 -0.00002 -0.00015 -0.00001 -0.00016 3.81114 A51 4.27003 -0.00004 -0.00020 -0.00061 -0.00081 4.26922 D1 0.13054 0.00000 0.00006 -0.00015 -0.00009 0.13046 D2 -3.05343 0.00000 -0.00005 -0.00054 -0.00060 -3.05403 D3 -3.08994 0.00001 0.00032 0.00061 0.00093 -3.08901 D4 0.00927 0.00001 0.00021 0.00022 0.00042 0.00969 D5 -0.90334 0.00001 -0.00009 0.00011 0.00002 -0.90332 D6 3.10805 0.00001 -0.00032 0.00033 0.00001 3.10805 D7 0.96891 0.00000 -0.00008 0.00009 0.00001 0.96892 D8 2.31105 0.00000 -0.00032 -0.00061 -0.00093 2.31012 D9 0.03924 -0.00001 -0.00055 -0.00039 -0.00093 0.03831 D10 -2.09989 -0.00001 -0.00030 -0.00063 -0.00093 -2.10082 D11 0.96508 0.00001 0.00001 0.00012 0.00013 0.96521 D12 3.06641 -0.00001 -0.00012 0.00016 0.00004 3.06645 D13 -1.06227 0.00001 0.00001 0.00016 0.00018 -1.06209 D14 -2.13750 0.00002 0.00011 0.00048 0.00060 -2.13690 D15 -0.03616 0.00000 -0.00002 0.00052 0.00051 -0.03566 D16 2.11833 0.00001 0.00012 0.00053 0.00065 2.11898 D17 -1.40534 0.00000 -0.00004 0.00006 0.00002 -1.40533 D18 0.70696 0.00000 -0.00012 0.00005 -0.00007 0.70690 D19 2.86852 0.00000 -0.00010 0.00000 -0.00010 2.86843 D20 2.76148 0.00000 -0.00002 0.00000 -0.00002 2.76146 D21 -1.40940 0.00000 -0.00010 -0.00001 -0.00010 -1.40951 D22 0.75216 0.00000 -0.00008 -0.00005 -0.00013 0.75202 D23 0.53719 0.00000 0.00003 0.00003 0.00006 0.53725 D24 2.64950 0.00000 -0.00005 0.00002 -0.00002 2.64947 D25 -1.47213 0.00000 -0.00003 -0.00002 -0.00005 -1.47218 D26 0.78840 -0.00001 -0.00009 0.00001 -0.00008 0.78832 D27 -1.32959 0.00000 0.00004 0.00001 0.00005 -1.32954 D28 2.92647 -0.00001 -0.00013 0.00017 0.00004 2.92652 D29 -1.07113 -0.00001 -0.00008 0.00002 -0.00006 -1.07120 D30 3.09407 0.00000 0.00005 0.00002 0.00007 3.09414 D31 1.06695 -0.00001 -0.00012 0.00018 0.00006 1.06700 D32 2.97294 0.00000 0.00005 0.00004 0.00008 2.97302 D33 0.85495 0.00001 0.00018 0.00004 0.00021 0.85517 D34 -1.17217 0.00000 0.00001 0.00020 0.00020 -1.17196 D35 0.69329 0.00000 0.00001 -0.00011 -0.00010 0.69319 D36 -1.38589 0.00000 -0.00002 -0.00015 -0.00017 -1.38606 D37 3.01481 0.00000 0.00000 -0.00019 -0.00019 3.01462 D38 -1.37571 0.00001 0.00015 -0.00011 0.00004 -1.37566 D39 2.82830 0.00001 0.00012 -0.00015 -0.00003 2.82828 D40 0.94582 0.00001 0.00014 -0.00020 -0.00005 0.94577 D41 3.01790 0.00000 0.00006 -0.00009 -0.00003 3.01787 D42 0.93872 0.00000 0.00003 -0.00013 -0.00010 0.93863 D43 -0.94376 0.00000 0.00006 -0.00018 -0.00012 -0.94388 D44 2.81678 0.00001 0.00007 0.00000 0.00007 2.81685 D45 0.74754 0.00000 0.00001 -0.00005 -0.00004 0.74750 D46 -1.26789 0.00000 0.00000 -0.00003 -0.00003 -1.26791 D47 0.41015 0.00000 0.00008 0.00009 0.00016 0.41032 D48 2.68296 0.00000 0.00026 -0.00004 0.00022 2.68318 D49 -1.48236 -0.00001 -0.00002 0.00007 0.00006 -1.48231 D50 2.52731 0.00001 0.00009 0.00024 0.00033 2.52764 D51 -1.48307 0.00001 0.00028 0.00011 0.00039 -1.48269 D52 0.63479 0.00000 0.00000 0.00023 0.00022 0.63501 D53 -1.61043 0.00002 0.00017 0.00020 0.00037 -1.61005 D54 0.66238 0.00001 0.00036 0.00007 0.00043 0.66281 D55 2.78024 0.00000 0.00008 0.00019 0.00027 2.78051 D56 0.73877 0.00002 -0.00001 0.00031 0.00029 0.73906 D57 2.82697 0.00001 -0.00010 0.00027 0.00016 2.82713 D58 -1.26996 0.00001 -0.00001 0.00019 0.00018 -1.26979 D59 0.97442 0.00000 0.00000 0.00005 0.00005 0.97447 D60 3.01447 0.00000 -0.00001 0.00011 0.00010 3.01457 D61 -1.13644 0.00000 -0.00003 0.00004 0.00001 -1.13643 D62 3.00550 -0.00001 -0.00001 0.00003 0.00002 3.00552 D63 -1.23764 0.00000 -0.00002 0.00009 0.00007 -1.23757 D64 0.89464 -0.00001 -0.00004 0.00002 -0.00002 0.89462 D65 -1.16301 -0.00001 0.00001 -0.00009 -0.00007 -1.16309 D66 0.87704 0.00000 0.00000 -0.00003 -0.00003 0.87701 D67 3.00932 -0.00001 -0.00002 -0.00010 -0.00012 3.00920 D68 0.26083 0.00000 0.00005 -0.00008 -0.00002 0.26081 D69 2.37121 0.00000 -0.00010 -0.00006 -0.00016 2.37105 D70 -1.86600 -0.00001 0.00012 -0.00035 -0.00023 -1.86623 D71 -1.83969 0.00000 0.00015 -0.00031 -0.00016 -1.83986 D72 0.27069 0.00000 -0.00001 -0.00030 -0.00030 0.27039 D73 2.31667 -0.00001 0.00021 -0.00058 -0.00037 2.31630 D74 2.39247 0.00000 0.00010 -0.00017 -0.00007 2.39240 D75 -1.78033 0.00000 -0.00005 -0.00015 -0.00020 -1.78054 D76 0.26564 -0.00001 0.00016 -0.00044 -0.00027 0.26537 D77 -0.29646 -0.00001 0.00000 -0.00035 -0.00035 -0.29682 D78 1.71669 0.00003 0.00020 0.00025 0.00045 1.71714 D79 -2.35575 0.00000 0.00024 -0.00031 -0.00007 -2.35581 D80 -0.31113 0.00001 0.00000 0.00028 0.00027 -0.31086 D81 1.70355 -0.00001 -0.00022 0.00013 -0.00009 1.70345 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001295 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.418018D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3451 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5238 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0792 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5342 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0768 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5439 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.1026 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5553 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5525 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1221 -DE/DX = 0.0 ! ! R11 R(4,20) 1.4528 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5397 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1216 -DE/DX = 0.0 ! ! R14 R(5,19) 1.4538 -DE/DX = 0.0 ! ! R15 R(6,12) 1.102 -DE/DX = 0.0 ! ! R16 R(6,13) 1.5721 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1032 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1017 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5554 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.1036 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1043 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4698 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4703 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0951 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0953 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.833 -DE/DX = 0.0 ! ! A2 A(2,1,9) 125.6861 -DE/DX = 0.0 ! ! A3 A(6,1,9) 118.3327 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4601 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.4301 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.0667 -DE/DX = 0.0 ! ! A7 A(2,3,4) 98.5688 -DE/DX = 0.0 ! ! A8 A(2,3,7) 114.3823 -DE/DX = 0.0 ! ! A9 A(2,3,16) 106.0374 -DE/DX = 0.0 ! ! A10 A(4,3,7) 113.217 -DE/DX = 0.0 ! ! A11 A(4,3,16) 112.198 -DE/DX = 0.0 ! ! A12 A(7,3,16) 111.6157 -DE/DX = 0.0 ! ! A13 A(3,4,5) 106.497 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.4437 -DE/DX = 0.0 ! ! A15 A(3,4,20) 127.259 -DE/DX = 0.0 ! ! A16 A(5,4,10) 112.2711 -DE/DX = 0.0 ! ! A17 A(5,4,20) 98.7494 -DE/DX = 0.0 ! ! A18 A(10,4,20) 103.2386 -DE/DX = 0.0 ! ! A19 A(4,5,6) 107.5025 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.9734 -DE/DX = 0.0 ! ! A21 A(4,5,19) 98.8122 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.5404 -DE/DX = 0.0 ! ! A23 A(6,5,19) 126.6436 -DE/DX = 0.0 ! ! A24 A(11,5,19) 102.927 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.7496 -DE/DX = 0.0 ! ! A26 A(1,6,12) 113.2851 -DE/DX = 0.0 ! ! A27 A(1,6,13) 102.4413 -DE/DX = 0.0 ! ! A28 A(5,6,12) 113.1722 -DE/DX = 0.0 ! ! A29 A(5,6,13) 100.6066 -DE/DX = 0.0 ! ! A30 A(12,6,13) 113.4295 -DE/DX = 0.0 ! ! A31 A(6,13,14) 109.5691 -DE/DX = 0.0 ! ! A32 A(6,13,15) 110.8266 -DE/DX = 0.0 ! ! A33 A(6,13,16) 108.7998 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.211 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.5301 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.887 -DE/DX = 0.0 ! ! A37 A(3,16,13) 111.1291 -DE/DX = 0.0 ! ! A38 A(3,16,17) 109.1482 -DE/DX = 0.0 ! ! A39 A(3,16,18) 109.5048 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.8902 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.6156 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.4314 -DE/DX = 0.0 ! ! A43 A(5,19,21) 102.2478 -DE/DX = 0.0 ! ! A44 A(4,20,21) 102.1638 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.4514 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.9199 -DE/DX = 0.0 ! ! A47 A(19,21,23) 105.9655 -DE/DX = 0.0 ! ! A48 A(20,21,23) 109.9339 -DE/DX = 0.0 ! ! A49 A(22,21,23) 116.4911 -DE/DX = 0.0 ! ! A50 L(20,21,22,19,-1) 218.3712 -DE/DX = 0.0 ! ! A51 L(20,21,22,19,-2) 244.6546 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 7.4796 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.9488 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -177.0407 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.5309 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -51.7574 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 178.0779 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) 55.5144 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) 132.4132 -DE/DX = 0.0 ! ! D9 D(9,1,6,12) 2.2484 -DE/DX = 0.0 ! ! D10 D(9,1,6,13) -120.3151 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 55.295 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 175.6926 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -60.8637 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.4697 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -2.0721 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 121.3716 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -80.5203 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 40.506 -DE/DX = 0.0 ! ! D19 D(2,3,4,20) 164.3542 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) 158.2209 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -80.7528 -DE/DX = 0.0 ! ! D22 D(7,3,4,20) 43.0954 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 30.7786 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 151.8049 -DE/DX = 0.0 ! ! D25 D(16,3,4,20) -84.3469 -DE/DX = 0.0 ! ! D26 D(2,3,16,13) 45.1718 -DE/DX = 0.0 ! ! D27 D(2,3,16,17) -76.1798 -DE/DX = 0.0 ! ! D28 D(2,3,16,18) 167.6746 -DE/DX = 0.0 ! ! D29 D(4,3,16,13) -61.3713 -DE/DX = 0.0 ! ! D30 D(4,3,16,17) 177.2771 -DE/DX = 0.0 ! ! D31 D(4,3,16,18) 61.1315 -DE/DX = 0.0 ! ! D32 D(7,3,16,13) 170.3369 -DE/DX = 0.0 ! ! D33 D(7,3,16,17) 48.9853 -DE/DX = 0.0 ! ! D34 D(7,3,16,18) -67.1603 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 39.7225 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -79.4056 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) 172.736 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -78.8221 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 162.0498 -DE/DX = 0.0 ! ! D40 D(10,4,5,19) 54.1914 -DE/DX = 0.0 ! ! D41 D(20,4,5,6) 172.913 -DE/DX = 0.0 ! ! D42 D(20,4,5,11) 53.7849 -DE/DX = 0.0 ! ! D43 D(20,4,5,19) -54.0735 -DE/DX = 0.0 ! ! D44 D(3,4,20,21) 161.3894 -DE/DX = 0.0 ! ! D45 D(5,4,20,21) 42.8311 -DE/DX = 0.0 ! ! D46 D(10,4,20,21) -72.6446 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 23.5001 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 153.7222 -DE/DX = 0.0 ! ! D49 D(4,5,6,13) -84.9332 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) 144.804 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) -84.9739 -DE/DX = 0.0 ! ! D52 D(11,5,6,13) 36.3708 -DE/DX = 0.0 ! ! D53 D(19,5,6,1) -92.2706 -DE/DX = 0.0 ! ! D54 D(19,5,6,12) 37.9515 -DE/DX = 0.0 ! ! D55 D(19,5,6,13) 159.2961 -DE/DX = 0.0 ! ! D56 D(4,5,19,21) 42.3285 -DE/DX = 0.0 ! ! D57 D(6,5,19,21) 161.9733 -DE/DX = 0.0 ! ! D58 D(11,5,19,21) -72.7636 -DE/DX = 0.0 ! ! D59 D(1,6,13,14) 55.8299 -DE/DX = 0.0 ! ! D60 D(1,6,13,15) 172.7163 -DE/DX = 0.0 ! ! D61 D(1,6,13,16) -65.1131 -DE/DX = 0.0 ! ! D62 D(5,6,13,14) 172.2022 -DE/DX = 0.0 ! ! D63 D(5,6,13,15) -70.9114 -DE/DX = 0.0 ! ! D64 D(5,6,13,16) 51.2592 -DE/DX = 0.0 ! ! D65 D(12,6,13,14) -66.6358 -DE/DX = 0.0 ! ! D66 D(12,6,13,15) 50.2506 -DE/DX = 0.0 ! ! D67 D(12,6,13,16) 172.4212 -DE/DX = 0.0 ! ! D68 D(6,13,16,3) 14.9444 -DE/DX = 0.0 ! ! D69 D(6,13,16,17) 135.8605 -DE/DX = 0.0 ! ! D70 D(6,13,16,18) -106.9137 -DE/DX = 0.0 ! ! D71 D(14,13,16,3) -105.4067 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 15.5094 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 132.7351 -DE/DX = 0.0 ! ! D74 D(15,13,16,3) 137.0784 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -102.0055 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 15.2202 -DE/DX = 0.0 ! ! D77 D(5,19,21,20) -16.9862 -DE/DX = 0.0 ! ! D78 D(5,19,21,22) 98.3592 -DE/DX = 0.0 ! ! D79 D(5,19,21,23) -134.9743 -DE/DX = 0.0 ! ! D80 D(4,20,21,19) -17.8267 -DE/DX = 0.0 ! ! D81 D(4,20,21,23) 97.6059 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.366846 -0.918557 0.952062 2 6 0 -4.364789 -0.523873 0.146166 3 6 0 -4.479220 0.924297 -0.347155 4 6 0 -4.587554 1.626395 1.023622 5 6 0 -6.064135 1.477801 1.479579 6 6 0 -6.526140 0.059549 1.097876 7 1 0 -3.620599 1.270315 -0.946076 8 1 0 -3.505146 -1.106912 -0.137830 9 1 0 -5.444032 -1.880112 1.435962 10 1 0 -3.871767 1.132780 1.732843 11 1 0 -6.736182 2.219955 0.974048 12 1 0 -7.337853 -0.319527 1.739665 13 6 0 -6.964693 0.289827 -0.394139 14 1 0 -7.197734 -0.680413 -0.864743 15 1 0 -7.890211 0.885508 -0.442891 16 6 0 -5.807479 1.000099 -1.152799 17 1 0 -5.659904 0.528087 -2.139338 18 1 0 -6.061049 2.057137 -1.347068 19 8 0 -5.937431 2.016704 2.823875 20 8 0 -4.411075 3.040967 1.303686 21 6 0 -5.067072 3.181963 2.611915 22 1 0 -5.671898 4.092658 2.547637 23 1 0 -4.318372 3.148053 3.410687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345125 0.000000 3 C 2.423212 1.534163 0.000000 4 C 2.662555 2.333068 1.543926 0.000000 5 C 2.550886 2.944905 2.480984 1.552504 0.000000 6 C 1.523784 2.432606 2.650620 2.493720 1.539671 7 H 3.382819 2.228435 1.102571 2.222949 3.449307 8 H 2.165472 1.076835 2.262398 3.160940 3.980600 9 H 1.079214 2.160491 3.460502 3.633066 3.414968 10 H 2.655723 2.346298 2.176891 1.122052 2.233754 11 H 3.424299 3.719877 2.918593 2.229658 1.121607 12 H 2.205454 3.379365 3.751493 3.444340 2.218196 13 C 2.413621 2.777326 2.565607 3.073638 2.394391 14 H 2.590298 3.011979 3.198954 3.962363 3.382127 15 H 3.401164 3.842127 3.412554 3.688782 2.716846 16 C 2.881986 2.468027 1.555340 2.572406 2.687655 17 H 3.425700 2.829748 2.182412 3.515755 3.763233 18 H 3.823961 3.430548 2.187541 2.824340 2.885408 19 O 3.527748 4.012214 3.657207 2.283729 1.453823 20 O 4.088395 3.748344 2.685184 1.452789 2.281893 21 C 4.433874 4.506255 3.768119 2.274292 2.276068 22 H 5.267940 5.365440 4.454302 3.095299 2.851679 23 H 4.866359 4.913480 4.369478 2.843586 3.092993 6 7 8 9 10 6 C 0.000000 7 H 3.753114 0.000000 8 H 3.466123 2.513523 0.000000 9 H 2.246673 4.350195 2.614181 0.000000 10 H 2.932696 2.694180 2.941096 3.411403 0.000000 11 H 2.174122 3.780945 4.769057 4.323605 3.156358 12 H 1.102030 4.853739 4.339885 2.472694 3.758058 13 C 1.572090 3.528308 3.739658 3.220297 3.847182 14 H 2.202375 4.075272 3.787546 3.131771 4.593166 15 H 2.217399 4.316347 4.826136 4.142768 4.576336 16 C 2.542961 2.213187 3.281828 3.889652 3.477286 17 H 3.383704 2.476599 3.364853 4.316109 4.307769 18 H 3.191304 2.595318 4.243359 4.860853 3.890147 19 O 2.675090 4.487464 4.944156 4.165923 2.497727 20 O 3.661245 2.970099 4.483701 5.030061 2.028843 21 C 3.764394 4.290219 5.328710 5.210524 2.529955 22 H 4.370069 4.937557 6.240358 6.079615 3.558825 23 H 4.445469 4.795223 5.599824 5.518069 2.660064 11 12 13 14 15 11 H 0.000000 12 H 2.719770 0.000000 13 C 2.376877 2.250262 0.000000 14 H 3.465013 2.633023 1.103241 0.000000 15 H 2.262796 2.553578 1.101724 1.763404 0.000000 16 C 2.621835 3.528428 1.555376 2.199978 2.203377 17 H 3.703237 4.310525 2.192023 2.334520 2.824881 18 H 2.422786 4.099596 2.201825 3.003144 2.352889 19 O 2.025135 2.931667 3.793808 4.740116 3.970479 20 O 2.487739 4.477615 4.119751 5.129934 4.449823 21 C 2.528635 4.263532 4.582769 5.616477 4.751384 22 H 2.667564 4.784935 4.978643 6.062566 4.914262 23 H 3.555894 4.892208 5.445105 6.420839 5.720769 16 17 18 19 20 16 C 0.000000 17 H 1.103555 0.000000 18 H 1.104250 1.768221 0.000000 19 O 4.106618 5.189074 4.172970 0.000000 20 O 3.485601 4.441685 3.273657 2.385341 0.000000 21 C 4.413820 5.474387 4.234001 1.469789 1.470264 22 H 4.824472 5.888467 4.411747 2.111018 2.059889 23 H 5.258950 6.282254 5.182977 2.060498 2.111756 21 22 23 21 C 0.000000 22 H 1.095130 0.000000 23 H 1.095326 1.862570 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 -1.487428 -0.685469 -1.272078 2 6 0 -1.562679 0.657537 -1.266071 3 6 0 -0.815587 1.330451 -0.107323 4 6 0 0.579491 0.712617 -0.343424 5 6 0 0.541296 -0.711282 0.274089 6 6 0 -0.835709 -1.319457 -0.049278 7 1 0 -0.814980 2.432379 -0.144999 8 1 0 -2.053243 1.273812 -2.000322 9 1 0 -1.905416 -1.336070 -2.024878 10 1 0 0.776309 0.692010 -1.447887 11 1 0 0.668635 -0.689105 1.388223 12 1 0 -0.826283 -2.420945 -0.082525 13 6 0 -1.693920 -0.737059 1.132141 14 1 0 -2.758895 -0.972609 0.966352 15 1 0 -1.418914 -1.212164 2.087359 16 6 0 -1.479270 0.802098 1.196307 17 1 0 -2.447947 1.310560 1.341100 18 1 0 -0.852306 1.071368 2.064511 19 8 0 1.832496 -1.190611 -0.191363 20 8 0 1.845141 1.160386 0.211760 21 6 0 2.697813 -0.024094 0.033900 22 1 0 3.246583 -0.142622 0.974172 23 1 0 3.301322 0.083126 -0.873856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0580261 1.0430424 0.9544954 ********************************************************************** 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 -- -1.16379 -1.12272 -1.03408 -0.97204 -0.95230 Alpha occ. eigenvalues -- -0.93574 -0.85862 -0.79161 -0.77369 -0.76171 Alpha occ. eigenvalues -- -0.66483 -0.64857 -0.64371 -0.61369 -0.57882 Alpha occ. eigenvalues -- -0.56394 -0.53276 -0.52340 -0.51606 -0.50215 Alpha occ. eigenvalues -- -0.49813 -0.48670 -0.47167 -0.46213 -0.44054 Alpha occ. eigenvalues -- -0.41764 -0.41428 -0.37791 -0.37333 -0.36373 Alpha virt. eigenvalues -- 0.02447 0.05071 0.08288 0.10926 0.11162 Alpha virt. eigenvalues -- 0.12859 0.13260 0.13611 0.13992 0.14179 Alpha virt. eigenvalues -- 0.14903 0.15144 0.16865 0.18820 0.19112 Alpha virt. eigenvalues -- 0.19327 0.19658 0.19975 0.20506 0.20754 Alpha virt. eigenvalues -- 0.21283 0.21941 0.21983 0.22253 0.22438 Alpha virt. eigenvalues -- 0.22691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152362 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.183643 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.091655 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.931565 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.922423 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.101088 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856265 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850115 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852307 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857925 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861525 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854295 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 4.270380 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858084 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.864689 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.268737 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861133 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856907 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 6.488335 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.487480 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.783576 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873184 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.872327 Mulliken charges: 1 1 C -0.152362 2 C -0.183643 3 C -0.091655 4 C 0.068435 5 C 0.077577 6 C -0.101088 7 H 0.143735 8 H 0.149885 9 H 0.147693 10 H 0.142075 11 H 0.138475 12 H 0.145705 13 C -0.270380 14 H 0.141916 15 H 0.135311 16 C -0.268737 17 H 0.138867 18 H 0.143093 19 O -0.488335 20 O -0.487480 21 C 0.216424 22 H 0.126816 23 H 0.127673 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004669 2 C -0.033758 3 C 0.052081 4 C 0.210510 5 C 0.216052 6 C 0.044617 13 C 0.006846 16 C 0.013223 19 O -0.488335 20 O -0.487480 21 C 0.470913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9269 Y= -0.0016 Z= 0.3991 Tot= 1.9678 N-N= 3.835888048166D+02 E-N=-6.908946423592D+02 KE=-3.748754651245D+01 1|1| IMPERIAL COLLEGE-CHWS-123|FOpt|RPM6|ZDO|C9H12O2|SL8514|21-Feb-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||ex2 exo product pm6||0,1|C,-5.3668457215,-0.9185572656,0.9520623686|C,-4.3647 890299,-0.5238731214,0.1461664765|C,-4.4792199176,0.9242969167,-0.3471 546131|C,-4.5875540585,1.6263947517,1.0236220955|C,-6.0641349056,1.477 8009223,1.4795793929|C,-6.5261404115,0.0595486322,1.0978763532|H,-3.62 05994919,1.2703149274,-0.946075593|H,-3.505146244,-1.1069117738,-0.137 8300405|H,-5.4440324536,-1.8801115172,1.4359624114|H,-3.8717670421,1.1 327802266,1.732842642|H,-6.7361821899,2.2199550286,0.9740477432|H,-7.3 378533604,-0.3195274501,1.7396650143|C,-6.9646932742,0.2898270291,-0.3 941388451|H,-7.197733755,-0.6804131849,-0.8647425407|H,-7.8902106033,0 .8855082706,-0.4428906969|C,-5.8074794098,1.0000986342,-1.1527993508|H ,-5.659904485,0.5280865897,-2.1393383528|H,-6.0610485511,2.0571371984, -1.3470682037|O,-5.9374313288,2.016704245,2.8238745897|O,-4.4110746176 ,3.0409671306,1.3036860134|C,-5.0670722223,3.1819629064,2.6119147683|H ,-5.6718981811,4.092657512,2.54763685|H,-4.3183717553,3.1480529717,3.4 106867377||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0625819|RMSD=8.324 e-009|RMSF=2.979e-005|Dipole=-0.2141234,-0.4771273,-0.5708273|PG=C01 [ X(C9H12O2)]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 13:27:27 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_pm6.chk" ------------------- ex2 exo product pm6 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.3668457215,-0.9185572656,0.9520623686 C,0,-4.3647890299,-0.5238731214,0.1461664765 C,0,-4.4792199176,0.9242969167,-0.3471546131 C,0,-4.5875540585,1.6263947517,1.0236220955 C,0,-6.0641349056,1.4778009223,1.4795793929 C,0,-6.5261404115,0.0595486322,1.0978763532 H,0,-3.6205994919,1.2703149274,-0.946075593 H,0,-3.505146244,-1.1069117738,-0.1378300405 H,0,-5.4440324536,-1.8801115172,1.4359624114 H,0,-3.8717670421,1.1327802266,1.732842642 H,0,-6.7361821899,2.2199550286,0.9740477432 H,0,-7.3378533604,-0.3195274501,1.7396650143 C,0,-6.9646932742,0.2898270291,-0.3941388451 H,0,-7.197733755,-0.6804131849,-0.8647425407 H,0,-7.8902106033,0.8855082706,-0.4428906969 C,0,-5.8074794098,1.0000986342,-1.1527993508 H,0,-5.659904485,0.5280865897,-2.1393383528 H,0,-6.0610485511,2.0571371984,-1.3470682037 O,0,-5.9374313288,2.016704245,2.8238745897 O,0,-4.4110746176,3.0409671306,1.3036860134 C,0,-5.0670722223,3.1819629064,2.6119147683 H,0,-5.6718981811,4.092657512,2.54763685 H,0,-4.3183717553,3.1480529717,3.4106867377 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3451 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5238 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0792 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5342 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0768 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5439 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1026 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5553 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5525 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1221 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.4528 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5397 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1216 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.4538 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.102 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.5721 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1032 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1017 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5554 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1036 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1043 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4698 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4703 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0951 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0953 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.833 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 125.6861 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 118.3327 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4601 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 126.4301 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.0667 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 98.5688 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 114.3823 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 106.0374 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 113.217 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 112.198 calculate D2E/DX2 analytically ! ! A12 A(7,3,16) 111.6157 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 106.497 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.4437 calculate D2E/DX2 analytically ! ! A15 A(3,4,20) 127.259 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 112.2711 calculate D2E/DX2 analytically ! ! A17 A(5,4,20) 98.7494 calculate D2E/DX2 analytically ! ! A18 A(10,4,20) 103.2386 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 107.5025 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 111.9734 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 98.8122 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.5404 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 126.6436 calculate D2E/DX2 analytically ! ! A24 A(11,5,19) 102.927 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.7496 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 113.2851 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 102.4413 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 113.1722 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 100.6066 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 113.4295 calculate D2E/DX2 analytically ! ! A31 A(6,13,14) 109.5691 calculate D2E/DX2 analytically ! ! A32 A(6,13,15) 110.8266 calculate D2E/DX2 analytically ! ! A33 A(6,13,16) 108.7998 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.211 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.5301 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.887 calculate D2E/DX2 analytically ! ! A37 A(3,16,13) 111.1291 calculate D2E/DX2 analytically ! ! A38 A(3,16,17) 109.1482 calculate D2E/DX2 analytically ! ! A39 A(3,16,18) 109.5048 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 109.8902 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.6156 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.4314 calculate D2E/DX2 analytically ! ! A43 A(5,19,21) 102.2478 calculate D2E/DX2 analytically ! ! A44 A(4,20,21) 102.1638 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.4514 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.9199 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 105.9655 calculate D2E/DX2 analytically ! ! A48 A(20,21,23) 109.9339 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 116.4911 calculate D2E/DX2 analytically ! ! A50 L(20,21,22,19,-1) 218.3712 calculate D2E/DX2 analytically ! ! A51 L(20,21,22,19,-2) 244.6546 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 7.4796 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -174.9488 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -177.0407 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.5309 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -51.7574 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 178.0779 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,13) 55.5144 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) 132.4132 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,12) 2.2484 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,13) -120.3151 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 55.295 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 175.6926 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -60.8637 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -122.4697 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) -2.0721 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 121.3716 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -80.5203 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 40.506 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,20) 164.3542 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) 158.2209 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,10) -80.7528 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,20) 43.0954 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 30.7786 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 151.8049 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,20) -84.3469 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,13) 45.1718 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,17) -76.1798 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,18) 167.6746 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,13) -61.3713 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,17) 177.2771 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,18) 61.1315 calculate D2E/DX2 analytically ! ! D32 D(7,3,16,13) 170.3369 calculate D2E/DX2 analytically ! ! D33 D(7,3,16,17) 48.9853 calculate D2E/DX2 analytically ! ! D34 D(7,3,16,18) -67.1603 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 39.7225 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -79.4056 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,19) 172.736 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -78.8221 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 162.0498 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,19) 54.1914 calculate D2E/DX2 analytically ! ! D41 D(20,4,5,6) 172.913 calculate D2E/DX2 analytically ! ! D42 D(20,4,5,11) 53.7849 calculate D2E/DX2 analytically ! ! D43 D(20,4,5,19) -54.0735 calculate D2E/DX2 analytically ! ! D44 D(3,4,20,21) 161.3894 calculate D2E/DX2 analytically ! ! D45 D(5,4,20,21) 42.8311 calculate D2E/DX2 analytically ! ! D46 D(10,4,20,21) -72.6446 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 23.5001 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 153.7222 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,13) -84.9332 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) 144.804 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) -84.9739 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,13) 36.3708 calculate D2E/DX2 analytically ! ! D53 D(19,5,6,1) -92.2706 calculate D2E/DX2 analytically ! ! D54 D(19,5,6,12) 37.9515 calculate D2E/DX2 analytically ! ! D55 D(19,5,6,13) 159.2961 calculate D2E/DX2 analytically ! ! D56 D(4,5,19,21) 42.3285 calculate D2E/DX2 analytically ! ! D57 D(6,5,19,21) 161.9733 calculate D2E/DX2 analytically ! ! D58 D(11,5,19,21) -72.7636 calculate D2E/DX2 analytically ! ! D59 D(1,6,13,14) 55.8299 calculate D2E/DX2 analytically ! ! D60 D(1,6,13,15) 172.7163 calculate D2E/DX2 analytically ! ! D61 D(1,6,13,16) -65.1131 calculate D2E/DX2 analytically ! ! D62 D(5,6,13,14) 172.2022 calculate D2E/DX2 analytically ! ! D63 D(5,6,13,15) -70.9114 calculate D2E/DX2 analytically ! ! D64 D(5,6,13,16) 51.2592 calculate D2E/DX2 analytically ! ! D65 D(12,6,13,14) -66.6358 calculate D2E/DX2 analytically ! ! D66 D(12,6,13,15) 50.2506 calculate D2E/DX2 analytically ! ! D67 D(12,6,13,16) 172.4212 calculate D2E/DX2 analytically ! ! D68 D(6,13,16,3) 14.9444 calculate D2E/DX2 analytically ! ! D69 D(6,13,16,17) 135.8605 calculate D2E/DX2 analytically ! ! D70 D(6,13,16,18) -106.9137 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,3) -105.4067 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 15.5094 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 132.7351 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,3) 137.0784 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -102.0055 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 15.2202 calculate D2E/DX2 analytically ! ! D77 D(5,19,21,20) -16.9862 calculate D2E/DX2 analytically ! ! D78 D(5,19,21,22) 98.3592 calculate D2E/DX2 analytically ! ! D79 D(5,19,21,23) -134.9743 calculate D2E/DX2 analytically ! ! D80 D(4,20,21,19) -17.8267 calculate D2E/DX2 analytically ! ! D81 D(4,20,21,23) 97.6059 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 -5.366846 -0.918557 0.952062 2 6 0 -4.364789 -0.523873 0.146166 3 6 0 -4.479220 0.924297 -0.347155 4 6 0 -4.587554 1.626395 1.023622 5 6 0 -6.064135 1.477801 1.479579 6 6 0 -6.526140 0.059549 1.097876 7 1 0 -3.620599 1.270315 -0.946076 8 1 0 -3.505146 -1.106912 -0.137830 9 1 0 -5.444032 -1.880112 1.435962 10 1 0 -3.871767 1.132780 1.732843 11 1 0 -6.736182 2.219955 0.974048 12 1 0 -7.337853 -0.319527 1.739665 13 6 0 -6.964693 0.289827 -0.394139 14 1 0 -7.197734 -0.680413 -0.864743 15 1 0 -7.890211 0.885508 -0.442891 16 6 0 -5.807479 1.000099 -1.152799 17 1 0 -5.659904 0.528087 -2.139338 18 1 0 -6.061049 2.057137 -1.347068 19 8 0 -5.937431 2.016704 2.823875 20 8 0 -4.411075 3.040967 1.303686 21 6 0 -5.067072 3.181963 2.611915 22 1 0 -5.671898 4.092658 2.547637 23 1 0 -4.318372 3.148053 3.410687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345125 0.000000 3 C 2.423212 1.534163 0.000000 4 C 2.662555 2.333068 1.543926 0.000000 5 C 2.550886 2.944905 2.480984 1.552504 0.000000 6 C 1.523784 2.432606 2.650620 2.493720 1.539671 7 H 3.382819 2.228435 1.102571 2.222949 3.449307 8 H 2.165472 1.076835 2.262398 3.160940 3.980600 9 H 1.079214 2.160491 3.460502 3.633066 3.414968 10 H 2.655723 2.346298 2.176891 1.122052 2.233754 11 H 3.424299 3.719877 2.918593 2.229658 1.121607 12 H 2.205454 3.379365 3.751493 3.444340 2.218196 13 C 2.413621 2.777326 2.565607 3.073638 2.394391 14 H 2.590298 3.011979 3.198954 3.962363 3.382127 15 H 3.401164 3.842127 3.412554 3.688782 2.716846 16 C 2.881986 2.468027 1.555340 2.572406 2.687655 17 H 3.425700 2.829748 2.182412 3.515755 3.763233 18 H 3.823961 3.430548 2.187541 2.824340 2.885408 19 O 3.527748 4.012214 3.657207 2.283729 1.453823 20 O 4.088395 3.748344 2.685184 1.452789 2.281893 21 C 4.433874 4.506255 3.768119 2.274292 2.276068 22 H 5.267940 5.365440 4.454302 3.095299 2.851679 23 H 4.866359 4.913480 4.369478 2.843586 3.092993 6 7 8 9 10 6 C 0.000000 7 H 3.753114 0.000000 8 H 3.466123 2.513523 0.000000 9 H 2.246673 4.350195 2.614181 0.000000 10 H 2.932696 2.694180 2.941096 3.411403 0.000000 11 H 2.174122 3.780945 4.769057 4.323605 3.156358 12 H 1.102030 4.853739 4.339885 2.472694 3.758058 13 C 1.572090 3.528308 3.739658 3.220297 3.847182 14 H 2.202375 4.075272 3.787546 3.131771 4.593166 15 H 2.217399 4.316347 4.826136 4.142768 4.576336 16 C 2.542961 2.213187 3.281828 3.889652 3.477286 17 H 3.383704 2.476599 3.364853 4.316109 4.307769 18 H 3.191304 2.595318 4.243359 4.860853 3.890147 19 O 2.675090 4.487464 4.944156 4.165923 2.497727 20 O 3.661245 2.970099 4.483701 5.030061 2.028843 21 C 3.764394 4.290219 5.328710 5.210524 2.529955 22 H 4.370069 4.937557 6.240358 6.079615 3.558825 23 H 4.445469 4.795223 5.599824 5.518069 2.660064 11 12 13 14 15 11 H 0.000000 12 H 2.719770 0.000000 13 C 2.376877 2.250262 0.000000 14 H 3.465013 2.633023 1.103241 0.000000 15 H 2.262796 2.553578 1.101724 1.763404 0.000000 16 C 2.621835 3.528428 1.555376 2.199978 2.203377 17 H 3.703237 4.310525 2.192023 2.334520 2.824881 18 H 2.422786 4.099596 2.201825 3.003144 2.352889 19 O 2.025135 2.931667 3.793808 4.740116 3.970479 20 O 2.487739 4.477615 4.119751 5.129934 4.449823 21 C 2.528635 4.263532 4.582769 5.616477 4.751384 22 H 2.667564 4.784935 4.978643 6.062566 4.914262 23 H 3.555894 4.892208 5.445105 6.420839 5.720769 16 17 18 19 20 16 C 0.000000 17 H 1.103555 0.000000 18 H 1.104250 1.768221 0.000000 19 O 4.106618 5.189074 4.172970 0.000000 20 O 3.485601 4.441685 3.273657 2.385341 0.000000 21 C 4.413820 5.474387 4.234001 1.469789 1.470264 22 H 4.824472 5.888467 4.411747 2.111018 2.059889 23 H 5.258950 6.282254 5.182977 2.060498 2.111756 21 22 23 21 C 0.000000 22 H 1.095130 0.000000 23 H 1.095326 1.862570 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 -1.487428 -0.685469 -1.272078 2 6 0 -1.562679 0.657537 -1.266071 3 6 0 -0.815587 1.330451 -0.107323 4 6 0 0.579491 0.712617 -0.343424 5 6 0 0.541296 -0.711282 0.274089 6 6 0 -0.835709 -1.319457 -0.049278 7 1 0 -0.814980 2.432379 -0.144999 8 1 0 -2.053243 1.273812 -2.000322 9 1 0 -1.905416 -1.336070 -2.024878 10 1 0 0.776309 0.692010 -1.447887 11 1 0 0.668635 -0.689105 1.388223 12 1 0 -0.826283 -2.420945 -0.082525 13 6 0 -1.693920 -0.737059 1.132141 14 1 0 -2.758895 -0.972609 0.966352 15 1 0 -1.418914 -1.212164 2.087359 16 6 0 -1.479270 0.802098 1.196307 17 1 0 -2.447947 1.310560 1.341100 18 1 0 -0.852306 1.071368 2.064511 19 8 0 1.832496 -1.190611 -0.191363 20 8 0 1.845141 1.160386 0.211760 21 6 0 2.697813 -0.024094 0.033900 22 1 0 3.246583 -0.142622 0.974172 23 1 0 3.301322 0.083126 -0.873856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0580261 1.0430424 0.9544954 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 383.5888048166 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_pm6.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) = -0.625819270026E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9983 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=1.91D-01 Max=2.13D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.77D-02 Max=1.20D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.37D-03 Max=4.06D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.17D-04 Max=9.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.97D-05 Max=1.17D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=3.25D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=4.37D-07 Max=2.73D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=5.91D-08 Max=3.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=9.52D-09 Max=6.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 68.41 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 -- -1.16379 -1.12272 -1.03408 -0.97204 -0.95230 Alpha occ. eigenvalues -- -0.93574 -0.85862 -0.79161 -0.77369 -0.76171 Alpha occ. eigenvalues -- -0.66483 -0.64857 -0.64371 -0.61369 -0.57882 Alpha occ. eigenvalues -- -0.56394 -0.53276 -0.52340 -0.51606 -0.50215 Alpha occ. eigenvalues -- -0.49813 -0.48670 -0.47167 -0.46213 -0.44054 Alpha occ. eigenvalues -- -0.41764 -0.41428 -0.37791 -0.37333 -0.36373 Alpha virt. eigenvalues -- 0.02447 0.05071 0.08288 0.10926 0.11162 Alpha virt. eigenvalues -- 0.12859 0.13260 0.13611 0.13992 0.14179 Alpha virt. eigenvalues -- 0.14903 0.15144 0.16865 0.18820 0.19112 Alpha virt. eigenvalues -- 0.19327 0.19658 0.19975 0.20506 0.20754 Alpha virt. eigenvalues -- 0.21283 0.21941 0.21983 0.22253 0.22438 Alpha virt. eigenvalues -- 0.22691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152362 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.183643 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.091655 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.931565 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.922423 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.101088 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856265 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850115 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852307 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857925 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861525 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854295 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 4.270380 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858084 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.864689 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.268737 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861133 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856907 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 6.488335 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.487480 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.783576 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873184 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.872327 Mulliken charges: 1 1 C -0.152362 2 C -0.183643 3 C -0.091655 4 C 0.068435 5 C 0.077577 6 C -0.101088 7 H 0.143735 8 H 0.149885 9 H 0.147693 10 H 0.142075 11 H 0.138475 12 H 0.145705 13 C -0.270380 14 H 0.141916 15 H 0.135311 16 C -0.268737 17 H 0.138867 18 H 0.143093 19 O -0.488335 20 O -0.487480 21 C 0.216424 22 H 0.126816 23 H 0.127673 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004669 2 C -0.033758 3 C 0.052081 4 C 0.210510 5 C 0.216052 6 C 0.044617 13 C 0.006846 16 C 0.013223 19 O -0.488335 20 O -0.487480 21 C 0.470913 APT charges: 1 1 C -0.170539 2 C -0.225374 3 C -0.042365 4 C 0.214367 5 C 0.238035 6 C -0.069216 7 H 0.130799 8 H 0.172866 9 H 0.169858 10 H 0.073802 11 H 0.071708 12 H 0.134899 13 C -0.279939 14 H 0.135413 15 H 0.131219 16 C -0.275395 17 H 0.138609 18 H 0.136666 19 O -0.678357 20 O -0.670196 21 C 0.501670 22 H 0.080185 23 H 0.081249 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000680 2 C -0.052509 3 C 0.088435 4 C 0.288169 5 C 0.309742 6 C 0.065683 13 C -0.013306 16 C -0.000120 19 O -0.678357 20 O -0.670196 21 C 0.663104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9269 Y= -0.0016 Z= 0.3991 Tot= 1.9678 N-N= 3.835888048166D+02 E-N=-6.908946423635D+02 KE=-3.748754651131D+01 Exact polarizability: 73.407 -0.887 75.564 2.783 0.706 56.262 Approx polarizability: 51.456 -0.936 61.606 2.908 1.285 40.406 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 --- -1.4318 -0.0766 -0.0244 0.2089 3.0442 4.1060 Low frequencies --- 166.3312 184.1104 244.5789 Diagonal vibrational polarizability: 10.8082951 8.9901810 15.8107863 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 -- 166.3312 184.1104 244.5789 Red. masses -- 2.5850 5.2709 2.3813 Frc consts -- 0.0421 0.1053 0.0839 IR Inten -- 9.4834 0.5506 9.5741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.01 0.00 -0.10 0.04 0.02 0.03 0.03 2 6 -0.08 0.00 0.02 0.06 -0.10 -0.07 0.04 0.03 0.01 3 6 0.02 -0.01 -0.04 -0.01 0.00 -0.08 -0.01 0.01 0.05 4 6 0.00 -0.02 -0.10 0.01 0.03 0.07 0.01 0.03 0.03 5 6 0.00 -0.02 -0.10 0.02 -0.04 -0.07 0.01 0.03 0.02 6 6 -0.02 -0.01 -0.04 -0.02 -0.01 0.08 0.02 0.02 0.02 7 1 0.02 -0.01 -0.04 -0.04 0.00 -0.19 0.00 0.01 0.09 8 1 -0.13 0.01 0.06 0.12 -0.15 -0.15 0.06 0.03 0.00 9 1 -0.18 0.01 0.05 0.00 -0.15 0.08 0.03 0.03 0.03 10 1 0.02 0.00 -0.09 0.14 0.14 0.09 -0.05 0.01 0.01 11 1 -0.01 -0.01 -0.09 0.15 -0.15 -0.08 0.05 0.02 0.02 12 1 -0.03 -0.01 -0.04 -0.07 -0.02 0.18 0.06 0.02 -0.01 13 6 0.07 0.01 0.02 0.08 0.10 0.10 0.04 -0.06 0.06 14 1 0.05 0.04 0.09 0.08 0.01 0.24 0.07 -0.25 0.18 15 1 0.12 -0.01 0.00 0.21 0.23 0.13 0.22 0.05 0.06 16 6 0.12 0.00 0.02 -0.04 0.12 -0.07 -0.21 -0.02 -0.05 17 1 0.15 0.03 0.12 -0.09 0.07 -0.18 -0.33 -0.16 -0.36 18 1 0.21 -0.02 -0.04 -0.10 0.26 -0.07 -0.48 0.17 0.08 19 8 0.03 0.02 -0.05 -0.03 0.05 -0.32 -0.03 0.01 -0.08 20 8 -0.04 0.02 -0.05 -0.05 -0.06 0.31 0.09 0.01 -0.14 21 6 -0.01 -0.01 0.26 -0.02 -0.01 0.00 0.02 -0.08 0.07 22 1 -0.35 -0.02 0.46 -0.03 -0.25 -0.03 -0.18 -0.10 0.19 23 1 0.31 -0.02 0.48 -0.02 0.24 0.03 0.21 -0.15 0.19 4 5 6 A A A Frequencies -- 263.6217 335.3849 364.9376 Red. masses -- 2.6873 3.8637 2.8619 Frc consts -- 0.1100 0.2561 0.2246 IR Inten -- 8.7177 1.8157 3.4754 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.07 -0.01 0.01 -0.06 -0.02 0.17 0.05 -0.11 2 6 0.07 -0.07 0.01 -0.03 -0.07 -0.03 0.10 0.04 -0.08 3 6 -0.03 0.00 0.05 -0.07 0.03 -0.04 -0.04 0.02 0.02 4 6 -0.01 0.04 0.04 0.04 0.22 -0.09 -0.08 -0.04 0.00 5 6 -0.01 0.03 0.06 -0.07 0.22 -0.07 -0.05 -0.05 0.02 6 6 0.01 -0.01 0.08 0.06 0.02 -0.02 -0.04 0.00 -0.02 7 1 -0.10 -0.01 0.02 -0.27 0.02 -0.04 -0.03 0.02 0.05 8 1 0.13 -0.09 -0.05 -0.06 -0.10 -0.04 0.28 0.05 -0.20 9 1 0.31 -0.08 -0.09 0.03 -0.09 0.00 0.43 0.07 -0.27 10 1 -0.05 0.00 0.03 0.09 0.41 -0.06 -0.08 -0.09 -0.01 11 1 0.06 -0.01 0.04 -0.10 0.43 -0.05 -0.03 -0.05 0.02 12 1 0.03 -0.01 0.15 0.24 0.02 -0.02 -0.13 0.00 -0.05 13 6 -0.15 0.03 -0.05 0.08 -0.08 0.03 0.15 0.00 0.12 14 1 -0.15 0.21 -0.31 0.08 -0.12 0.10 0.14 -0.08 0.37 15 1 -0.44 -0.08 -0.03 0.17 -0.09 0.00 0.42 0.04 0.07 16 6 0.06 -0.01 0.09 0.07 -0.07 0.01 0.06 0.01 0.06 17 1 0.15 0.11 0.28 0.07 -0.10 0.14 0.05 -0.05 0.13 18 1 0.22 -0.19 0.02 0.16 -0.08 -0.05 0.12 0.08 0.01 19 8 -0.08 0.05 -0.15 -0.17 -0.03 0.08 -0.06 -0.03 0.03 20 8 0.04 0.04 -0.09 0.11 -0.03 0.09 -0.12 0.01 -0.05 21 6 -0.02 -0.04 0.04 -0.03 -0.13 0.00 -0.11 0.01 0.00 22 1 -0.21 -0.10 0.14 0.03 -0.19 -0.04 -0.12 0.05 0.01 23 1 0.15 -0.06 0.15 -0.09 -0.20 -0.05 -0.10 -0.01 0.00 7 8 9 A A A Frequencies -- 398.1751 474.0909 501.5596 Red. masses -- 3.0025 3.8249 4.5523 Frc consts -- 0.2805 0.5065 0.6747 IR Inten -- 0.1972 7.2825 2.6250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.00 0.09 -0.09 0.03 -0.01 0.12 0.08 0.18 2 6 0.24 0.02 -0.12 -0.08 0.03 -0.09 0.04 0.09 0.11 3 6 0.08 -0.03 0.01 -0.01 0.02 -0.13 0.17 0.09 -0.04 4 6 0.05 0.01 -0.02 -0.01 -0.04 0.23 0.00 -0.04 -0.18 5 6 -0.05 0.02 -0.02 -0.01 -0.02 0.28 0.01 0.03 0.07 6 6 -0.10 -0.03 0.04 0.06 0.01 -0.07 0.15 -0.07 0.09 7 1 0.03 -0.03 0.11 -0.01 0.02 -0.16 0.28 0.09 0.07 8 1 0.62 0.07 -0.34 -0.21 0.00 -0.02 -0.17 0.01 0.18 9 1 -0.40 0.02 0.21 -0.30 -0.01 0.14 0.00 0.09 0.23 10 1 0.07 0.00 -0.02 -0.02 -0.38 0.20 0.06 -0.16 -0.16 11 1 -0.06 0.02 -0.02 0.04 -0.28 0.25 0.07 0.27 0.06 12 1 -0.05 -0.03 0.00 0.12 0.01 -0.20 0.23 -0.06 -0.01 13 6 -0.07 -0.09 0.06 0.10 -0.05 -0.05 0.01 -0.09 -0.06 14 1 -0.08 -0.06 0.11 0.09 -0.08 0.05 0.02 -0.06 -0.23 15 1 -0.06 -0.10 0.06 0.18 -0.03 -0.06 -0.19 -0.03 0.02 16 6 0.04 -0.11 -0.01 0.10 -0.04 -0.09 0.05 -0.06 -0.14 17 1 0.07 -0.05 -0.01 0.13 -0.05 0.08 0.01 -0.08 -0.33 18 1 0.06 -0.14 -0.01 0.25 -0.06 -0.18 -0.10 -0.05 -0.04 19 8 -0.02 0.05 0.00 -0.12 0.07 -0.04 -0.12 -0.03 -0.05 20 8 0.01 0.06 -0.01 0.07 0.06 -0.01 -0.18 -0.01 0.04 21 6 -0.01 0.06 -0.01 -0.02 -0.02 -0.01 -0.15 0.01 0.00 22 1 0.01 0.06 -0.03 -0.04 -0.08 0.00 -0.16 -0.01 0.00 23 1 -0.03 0.04 -0.03 -0.01 -0.07 0.00 -0.16 0.06 0.00 10 11 12 A A A Frequencies -- 549.7507 576.4276 664.3072 Red. masses -- 4.8634 3.2049 7.5352 Frc consts -- 0.8660 0.6274 1.9592 IR Inten -- 0.6616 0.6173 1.1076 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 0.08 -0.07 -0.02 0.10 0.01 -0.03 0.05 2 6 -0.12 0.15 -0.21 0.11 0.00 -0.05 0.07 -0.01 0.08 3 6 -0.18 -0.01 -0.12 -0.13 0.11 0.06 -0.05 0.21 0.02 4 6 -0.06 -0.04 -0.08 -0.11 0.05 0.07 -0.16 -0.06 -0.07 5 6 0.11 0.04 0.06 0.08 -0.02 -0.03 -0.16 0.06 0.06 6 6 0.03 0.16 0.16 0.17 -0.02 -0.04 -0.05 -0.21 -0.05 7 1 -0.16 -0.02 0.04 -0.20 0.10 0.00 -0.06 0.19 -0.02 8 1 0.00 0.06 -0.35 0.34 -0.06 -0.25 0.20 -0.09 -0.09 9 1 0.22 -0.01 0.12 -0.40 -0.04 0.30 0.01 0.12 -0.08 10 1 -0.02 -0.04 -0.05 -0.17 0.14 0.05 -0.16 -0.13 -0.06 11 1 0.21 0.14 0.04 0.08 -0.03 -0.02 -0.17 0.10 0.05 12 1 0.06 0.15 0.02 0.21 -0.02 -0.03 -0.04 -0.20 -0.06 13 6 -0.10 -0.09 0.12 0.10 0.06 -0.13 0.05 -0.02 -0.07 14 1 -0.07 -0.14 0.02 0.12 0.07 -0.33 0.04 0.01 0.05 15 1 -0.18 -0.07 0.15 -0.08 0.01 -0.11 0.14 0.06 -0.05 16 6 -0.03 -0.12 -0.02 -0.04 0.08 0.06 0.02 0.05 -0.03 17 1 0.07 -0.04 0.28 -0.06 -0.03 0.23 -0.02 -0.05 0.10 18 1 0.27 -0.18 -0.20 0.03 0.03 0.03 0.04 -0.01 -0.03 19 8 0.13 -0.02 -0.04 0.05 -0.11 0.02 -0.01 0.36 0.03 20 8 -0.02 -0.13 0.03 -0.08 -0.03 -0.04 -0.01 -0.35 -0.03 21 6 0.11 -0.04 0.01 -0.05 -0.06 0.00 0.24 0.00 0.01 22 1 0.08 -0.01 0.03 -0.10 0.02 0.05 0.31 0.09 0.00 23 1 0.15 0.04 0.05 -0.01 -0.02 0.04 0.31 -0.10 0.02 13 14 15 A A A Frequencies -- 667.4876 792.8419 836.7818 Red. masses -- 4.3127 1.4893 2.9561 Frc consts -- 1.1321 0.5516 1.2196 IR Inten -- 0.7389 16.9139 7.6725 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 0.13 0.03 -0.04 -0.04 -0.14 -0.08 -0.07 2 6 -0.02 0.05 0.06 0.08 -0.03 0.04 -0.02 -0.07 0.12 3 6 -0.06 0.22 -0.08 0.03 0.04 0.01 0.05 0.13 0.02 4 6 -0.02 0.11 0.14 0.00 0.01 0.00 -0.03 0.07 0.06 5 6 -0.04 -0.12 -0.16 0.02 0.03 0.02 0.03 0.08 0.08 6 6 -0.10 -0.20 0.06 0.00 0.07 -0.02 -0.06 0.13 0.01 7 1 -0.14 0.21 -0.10 0.03 0.03 0.01 -0.07 0.12 -0.06 8 1 -0.14 -0.14 -0.03 -0.19 -0.03 0.23 0.42 0.03 -0.11 9 1 0.27 0.13 -0.05 -0.27 -0.02 0.11 0.43 -0.04 -0.40 10 1 -0.03 0.23 0.13 -0.02 -0.02 -0.01 -0.11 -0.06 0.03 11 1 -0.06 -0.26 -0.14 0.03 0.02 0.01 0.12 -0.03 0.05 12 1 -0.24 -0.19 0.06 0.06 0.06 0.03 0.13 0.12 0.00 13 6 -0.05 -0.07 0.01 -0.09 0.00 -0.02 -0.02 -0.05 0.01 14 1 -0.06 -0.09 0.16 -0.05 -0.32 0.36 -0.05 0.05 0.05 15 1 0.02 0.14 0.10 0.38 0.18 -0.04 -0.06 -0.08 0.00 16 6 0.03 -0.03 -0.18 -0.07 0.00 -0.04 0.11 -0.05 -0.09 17 1 0.09 -0.02 0.10 0.13 0.23 0.31 0.00 -0.14 -0.34 18 1 0.25 -0.16 -0.28 0.25 -0.32 -0.14 -0.12 0.00 0.04 19 8 0.07 -0.08 0.03 0.03 -0.02 -0.01 0.10 -0.05 -0.02 20 8 0.08 0.09 -0.03 -0.04 -0.02 -0.01 -0.09 -0.03 -0.01 21 6 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.03 22 1 -0.01 0.01 0.00 -0.04 0.03 0.02 -0.10 0.07 0.05 23 1 -0.02 -0.01 -0.01 0.03 0.03 0.02 0.10 0.09 0.06 16 17 18 A A A Frequencies -- 842.5588 933.6522 940.5151 Red. masses -- 1.6292 2.9907 5.3063 Frc consts -- 0.6814 1.5360 2.7655 IR Inten -- 58.4764 5.1039 17.2279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.07 0.01 -0.03 -0.05 -0.03 -0.06 0.00 2 6 -0.08 0.01 0.07 0.03 -0.03 0.07 0.01 -0.05 -0.01 3 6 -0.02 -0.05 0.02 -0.04 0.20 -0.10 0.02 0.13 0.05 4 6 0.03 -0.05 -0.06 0.03 -0.06 -0.13 -0.09 -0.08 0.00 5 6 0.02 0.00 0.02 0.00 -0.01 0.07 0.08 -0.12 -0.09 6 6 0.02 -0.03 0.00 -0.03 -0.01 -0.06 0.00 0.24 0.07 7 1 0.13 -0.05 0.00 -0.07 0.17 -0.30 -0.04 0.12 0.16 8 1 0.53 0.04 -0.32 0.04 -0.20 -0.11 -0.09 -0.10 0.02 9 1 0.41 0.04 -0.22 -0.18 0.11 -0.06 0.15 -0.29 0.11 10 1 0.05 -0.07 -0.03 0.14 -0.44 -0.08 -0.08 0.08 0.01 11 1 0.00 0.07 0.02 0.01 0.02 0.04 0.03 -0.13 -0.04 12 1 0.09 -0.03 -0.02 0.09 0.00 -0.26 -0.16 0.20 0.31 13 6 0.00 0.02 -0.10 -0.03 -0.12 0.08 0.06 0.03 -0.08 14 1 0.04 -0.19 0.09 -0.05 0.04 -0.02 0.06 -0.09 -0.07 15 1 0.24 0.18 -0.06 -0.12 -0.35 -0.04 0.05 -0.04 -0.08 16 6 -0.06 0.04 -0.02 -0.07 0.08 0.15 0.04 -0.11 -0.05 17 1 0.06 0.16 0.24 -0.14 -0.11 0.19 -0.04 -0.23 -0.07 18 1 0.14 -0.18 -0.07 -0.05 0.16 0.07 -0.06 -0.20 0.05 19 8 -0.04 -0.01 -0.01 0.00 -0.10 -0.04 -0.18 -0.06 0.00 20 8 0.04 0.04 0.02 0.06 0.06 0.04 0.15 -0.14 -0.03 21 6 0.00 0.02 0.01 0.04 0.07 0.04 -0.02 0.33 0.13 22 1 0.04 -0.07 -0.03 0.11 -0.15 -0.05 0.22 0.12 -0.04 23 1 -0.05 0.00 -0.02 -0.06 0.16 -0.01 -0.24 -0.06 -0.08 19 20 21 A A A Frequencies -- 948.6062 959.3278 964.0709 Red. masses -- 1.7172 2.1135 1.8656 Frc consts -- 0.9104 1.1460 1.0216 IR Inten -- 7.3964 8.0790 6.3782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.01 0.11 0.00 0.01 -0.02 -0.01 0.14 2 6 0.08 0.00 -0.03 -0.11 -0.02 0.05 0.00 0.00 -0.13 3 6 0.04 0.00 -0.02 0.05 -0.01 -0.02 0.06 0.04 -0.01 4 6 -0.01 -0.04 0.06 -0.02 -0.02 0.08 0.01 0.00 0.02 5 6 -0.02 0.02 -0.08 -0.02 0.00 -0.11 -0.03 0.02 -0.02 6 6 0.07 0.01 -0.02 0.08 0.07 -0.08 -0.02 0.02 -0.02 7 1 0.23 0.00 -0.10 0.19 -0.01 -0.17 0.12 0.03 -0.05 8 1 -0.26 0.06 0.25 0.43 -0.08 -0.36 -0.38 -0.23 -0.05 9 1 0.43 0.01 -0.29 -0.23 -0.09 0.27 0.43 -0.18 0.02 10 1 -0.01 -0.02 0.04 -0.05 0.03 0.05 0.01 -0.10 0.01 11 1 -0.05 -0.07 -0.05 -0.11 -0.24 -0.07 -0.04 -0.09 -0.02 12 1 0.31 0.02 -0.14 0.32 0.07 -0.24 0.08 0.01 -0.06 13 6 0.02 -0.05 0.10 -0.10 -0.05 0.09 -0.05 -0.02 -0.10 14 1 0.08 -0.09 -0.27 -0.07 -0.08 0.09 -0.07 -0.06 0.24 15 1 -0.29 0.00 0.19 0.00 -0.08 0.03 0.33 -0.18 -0.26 16 6 -0.07 0.06 -0.01 0.03 0.05 0.01 0.03 0.03 0.13 17 1 0.03 0.12 0.22 0.09 0.20 -0.19 0.00 0.05 -0.13 18 1 0.19 0.01 -0.17 -0.03 0.03 0.05 -0.23 -0.09 0.31 19 8 -0.02 0.02 0.01 -0.02 0.04 0.02 0.02 0.00 0.01 20 8 -0.01 -0.02 -0.02 -0.01 -0.04 -0.02 -0.02 0.00 0.00 21 6 -0.01 0.01 0.01 -0.03 0.01 0.01 0.00 -0.02 -0.02 22 1 0.01 0.02 -0.01 0.02 0.07 -0.01 -0.05 0.01 0.02 23 1 -0.04 -0.03 -0.02 -0.07 -0.08 -0.03 0.05 0.02 0.02 22 23 24 A A A Frequencies -- 980.9376 1000.0774 1005.7650 Red. masses -- 1.9008 1.8893 1.8718 Frc consts -- 1.0776 1.1133 1.1156 IR Inten -- 34.2456 8.1100 4.5882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.02 0.00 0.07 0.04 -0.03 -0.06 2 6 -0.01 0.01 -0.02 0.02 -0.02 0.07 -0.07 0.00 -0.03 3 6 0.00 -0.03 0.01 0.00 -0.01 -0.06 0.04 0.07 0.02 4 6 -0.03 0.00 0.03 0.09 0.04 -0.04 -0.03 -0.09 0.06 5 6 0.01 0.02 0.03 -0.02 -0.07 -0.01 -0.06 0.08 -0.08 6 6 0.01 -0.08 0.00 -0.01 0.11 -0.03 -0.04 0.02 0.07 7 1 0.01 -0.02 -0.06 -0.15 -0.01 -0.08 0.54 0.06 0.16 8 1 0.00 0.08 0.03 0.06 -0.13 -0.06 0.06 -0.04 -0.14 9 1 -0.03 0.06 -0.05 0.07 -0.01 0.05 -0.16 -0.16 0.17 10 1 0.00 0.20 0.03 0.12 -0.13 -0.03 -0.03 -0.20 0.05 11 1 0.00 0.26 0.03 -0.07 -0.38 0.00 -0.02 0.14 -0.06 12 1 0.17 -0.06 -0.12 -0.31 0.09 0.02 -0.05 0.01 0.32 13 6 -0.04 -0.02 0.01 0.06 0.02 0.00 0.08 -0.02 -0.03 14 1 -0.05 0.04 0.10 0.08 -0.03 -0.19 0.10 -0.07 -0.18 15 1 0.03 0.05 0.03 -0.06 -0.15 -0.06 -0.09 -0.01 0.03 16 6 0.03 0.05 0.00 -0.07 -0.04 0.02 -0.04 -0.02 0.00 17 1 0.04 0.09 -0.08 -0.07 -0.10 0.17 -0.04 -0.12 0.19 18 1 -0.03 0.05 0.03 0.09 0.00 -0.11 0.04 -0.14 -0.01 19 8 -0.04 -0.09 0.01 -0.01 0.05 0.05 0.00 -0.01 0.03 20 8 0.04 -0.06 0.02 -0.02 -0.02 0.03 -0.01 0.06 0.02 21 6 0.01 0.17 -0.13 -0.03 -0.01 -0.12 0.05 -0.04 -0.06 22 1 -0.53 0.02 0.23 -0.41 0.18 0.17 -0.14 -0.30 0.03 23 1 0.53 0.10 0.28 0.33 -0.28 0.12 0.21 0.20 0.10 25 26 27 A A A Frequencies -- 1026.6951 1043.8113 1056.1327 Red. masses -- 2.4857 1.6257 1.9571 Frc consts -- 1.5438 1.0436 1.2862 IR Inten -- 1.8608 54.4631 14.7459 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.12 0.01 0.01 0.00 -0.03 -0.03 -0.01 2 6 0.11 0.00 0.10 0.00 0.00 0.01 -0.01 0.00 -0.04 3 6 -0.10 -0.11 -0.03 0.00 -0.02 -0.01 -0.02 0.07 0.03 4 6 -0.03 -0.09 0.05 0.00 -0.01 0.06 0.00 0.00 -0.05 5 6 -0.04 0.09 -0.08 0.01 0.02 -0.03 0.00 -0.02 -0.02 6 6 -0.03 0.08 -0.06 -0.04 0.00 0.03 0.09 -0.05 -0.08 7 1 -0.20 -0.10 -0.06 0.11 -0.02 -0.17 -0.17 0.07 0.54 8 1 -0.05 -0.09 0.12 0.02 0.03 0.02 -0.08 -0.11 -0.09 9 1 0.05 0.17 -0.01 -0.05 0.03 0.02 0.04 0.01 -0.09 10 1 -0.02 -0.21 0.04 0.00 0.03 0.05 0.00 -0.40 -0.03 11 1 -0.09 -0.03 -0.05 0.04 0.22 -0.03 -0.05 -0.26 -0.01 12 1 0.19 0.08 -0.08 -0.01 0.00 0.03 0.21 -0.04 0.06 13 6 -0.01 0.06 -0.02 0.02 -0.04 -0.03 -0.06 0.11 0.08 14 1 -0.09 0.29 0.13 -0.01 0.05 0.02 -0.01 -0.04 0.03 15 1 0.12 -0.17 -0.18 0.03 -0.11 -0.07 -0.06 0.31 0.18 16 6 0.04 -0.05 -0.07 0.00 0.03 0.01 0.03 -0.08 -0.01 17 1 -0.06 -0.18 -0.08 -0.03 -0.05 0.05 0.06 0.08 -0.16 18 1 0.08 0.28 -0.20 0.02 0.05 -0.03 -0.10 -0.09 0.10 19 8 -0.04 -0.04 0.01 -0.06 -0.06 -0.04 -0.06 -0.03 0.01 20 8 -0.03 0.03 -0.02 -0.07 0.04 0.02 -0.03 0.06 0.04 21 6 0.11 0.01 0.00 0.15 0.00 0.02 0.11 -0.01 -0.02 22 1 0.07 -0.36 -0.04 0.14 0.66 0.08 0.00 0.05 0.04 23 1 0.09 0.38 0.05 0.05 -0.59 -0.10 0.15 -0.22 0.01 28 29 30 A A A Frequencies -- 1072.8747 1079.6090 1092.5822 Red. masses -- 1.3241 1.7394 2.9134 Frc consts -- 0.8980 1.1945 2.0491 IR Inten -- 12.4196 43.1965 29.8989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 -0.02 0.03 0.04 0.00 0.03 2 6 0.00 -0.01 0.00 -0.02 -0.04 -0.02 -0.06 0.01 -0.03 3 6 -0.03 0.02 0.02 0.03 0.01 0.05 0.08 -0.04 -0.01 4 6 -0.02 -0.04 -0.02 0.01 0.05 -0.03 0.14 0.13 0.05 5 6 0.01 0.02 0.04 0.04 -0.08 0.06 -0.13 0.12 0.05 6 6 -0.02 0.00 -0.05 -0.01 0.03 -0.05 -0.05 -0.06 -0.03 7 1 0.42 0.03 0.45 0.16 0.02 0.15 -0.06 -0.04 0.23 8 1 -0.07 -0.20 -0.11 -0.04 -0.16 -0.10 0.01 -0.10 -0.15 9 1 0.01 0.00 -0.02 0.09 -0.18 0.11 -0.02 0.01 0.04 10 1 0.00 0.16 -0.01 -0.06 0.50 -0.03 0.01 -0.24 0.00 11 1 0.02 0.07 0.02 -0.03 0.03 0.06 -0.03 -0.27 0.01 12 1 0.13 0.00 -0.11 -0.36 0.03 -0.45 0.09 -0.05 -0.01 13 6 -0.01 0.03 0.03 0.02 -0.02 0.04 0.08 0.05 0.01 14 1 -0.11 0.39 0.17 0.00 0.10 -0.06 0.06 0.12 -0.13 15 1 0.05 -0.22 -0.13 -0.08 -0.12 0.00 -0.08 0.01 0.03 16 6 -0.02 -0.02 -0.05 -0.03 0.03 -0.04 -0.09 -0.03 0.01 17 1 -0.06 -0.13 0.12 0.05 0.14 0.04 0.01 0.07 0.18 18 1 0.11 0.18 -0.19 0.06 -0.07 -0.06 0.07 -0.10 -0.06 19 8 0.05 0.01 -0.02 -0.07 -0.01 0.01 0.02 -0.12 -0.06 20 8 0.05 0.00 0.02 -0.07 0.03 -0.03 -0.03 -0.11 -0.06 21 6 -0.08 0.00 0.00 0.14 -0.01 0.01 0.01 0.09 0.07 22 1 -0.05 0.20 0.02 0.09 -0.27 -0.03 0.16 0.44 0.01 23 1 -0.05 -0.22 -0.02 0.07 0.25 0.02 -0.13 0.52 0.01 31 32 33 A A A Frequencies -- 1103.8206 1122.4838 1127.3396 Red. masses -- 1.5825 1.2977 1.1905 Frc consts -- 1.1360 0.9633 0.8914 IR Inten -- 12.1960 44.3644 0.5386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.02 0.01 0.04 0.00 0.00 0.01 2 6 0.00 0.02 0.02 0.02 -0.02 0.02 0.01 0.00 0.02 3 6 0.04 0.01 -0.09 -0.01 -0.01 0.01 -0.01 -0.01 -0.04 4 6 -0.02 0.02 0.06 -0.04 -0.05 0.03 0.02 -0.01 0.01 5 6 0.06 -0.01 -0.01 -0.03 0.04 -0.01 0.00 0.01 0.03 6 6 0.08 -0.04 -0.06 -0.02 0.03 -0.03 0.00 0.01 -0.03 7 1 0.10 0.01 -0.10 -0.10 -0.02 -0.03 0.28 -0.01 -0.02 8 1 0.03 -0.09 -0.11 -0.09 -0.28 -0.12 -0.10 -0.31 -0.18 9 1 -0.04 0.30 -0.26 -0.02 0.08 -0.02 -0.08 0.24 -0.16 10 1 0.00 0.05 0.04 0.00 -0.18 0.04 0.03 0.30 0.01 11 1 0.00 0.31 0.01 0.01 0.46 -0.02 -0.03 -0.01 0.02 12 1 -0.30 -0.05 0.51 -0.30 0.04 -0.42 -0.07 0.01 0.05 13 6 -0.02 0.05 0.06 0.04 0.03 0.02 -0.05 0.02 -0.02 14 1 -0.03 0.12 0.07 0.09 -0.09 -0.16 0.07 -0.41 -0.11 15 1 0.08 -0.39 -0.19 -0.12 0.16 0.13 -0.03 0.37 0.16 16 6 -0.05 -0.07 0.04 0.01 -0.03 -0.02 0.05 -0.03 0.06 17 1 0.08 0.20 -0.09 0.12 0.24 -0.14 -0.12 -0.34 0.04 18 1 -0.02 -0.13 0.03 -0.10 -0.29 0.15 0.01 0.28 -0.03 19 8 -0.03 0.01 0.01 0.04 -0.01 -0.02 -0.01 -0.01 -0.01 20 8 -0.02 -0.02 -0.02 0.04 0.01 0.02 -0.01 -0.01 -0.02 21 6 0.00 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 0.01 22 1 0.01 -0.07 0.00 0.00 0.12 0.00 0.02 0.05 0.00 23 1 -0.04 0.09 -0.01 -0.02 -0.09 0.00 -0.02 0.08 0.00 34 35 36 A A A Frequencies -- 1142.1689 1164.6783 1175.6557 Red. masses -- 1.2265 1.4160 1.7378 Frc consts -- 0.9427 1.1317 1.4152 IR Inten -- 4.6504 6.5338 22.1230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 -0.03 2 6 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.01 3 6 0.05 0.02 0.01 0.05 0.04 -0.02 0.03 -0.03 0.03 4 6 0.03 0.03 0.05 0.04 -0.02 0.02 0.06 0.06 0.04 5 6 0.00 -0.03 -0.03 0.03 -0.04 -0.01 0.11 -0.07 -0.06 6 6 0.06 -0.01 -0.03 -0.02 -0.02 0.03 -0.06 0.02 0.08 7 1 -0.12 0.02 0.05 -0.06 0.01 -0.41 -0.20 -0.01 0.35 8 1 0.11 0.22 0.10 0.00 -0.03 -0.04 -0.15 -0.40 -0.25 9 1 0.16 -0.32 0.18 -0.02 0.03 -0.02 -0.17 0.33 -0.21 10 1 -0.02 -0.32 0.03 0.03 0.16 0.01 -0.07 -0.38 0.01 11 1 -0.05 0.47 -0.02 0.01 0.12 0.00 0.03 0.24 -0.04 12 1 -0.28 -0.01 -0.15 0.39 0.01 -0.29 0.21 0.02 -0.08 13 6 -0.07 0.02 0.01 0.02 0.10 0.00 0.01 -0.08 -0.05 14 1 -0.04 -0.06 0.05 -0.08 0.36 0.20 -0.03 0.06 0.04 15 1 0.06 0.06 -0.01 -0.05 0.21 0.09 0.00 0.00 0.00 16 6 0.01 -0.02 0.01 -0.05 -0.10 0.02 0.00 0.08 -0.01 17 1 -0.12 -0.30 0.16 -0.12 -0.31 0.23 0.00 0.04 0.05 18 1 0.11 0.35 -0.17 -0.12 -0.28 0.13 0.07 0.13 -0.08 19 8 0.00 0.01 -0.01 -0.01 0.03 0.01 -0.03 0.05 0.03 20 8 0.00 -0.02 -0.01 -0.03 0.00 -0.01 -0.03 -0.03 -0.02 21 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 -0.01 0.03 0.01 -0.03 -0.08 0.01 -0.08 -0.17 0.02 23 1 -0.03 0.06 -0.01 -0.02 -0.01 -0.02 -0.07 0.00 -0.04 37 38 39 A A A Frequencies -- 1198.1211 1208.4826 1227.2726 Red. masses -- 1.4167 2.0993 2.4561 Frc consts -- 1.1982 1.8064 2.1796 IR Inten -- 1.6287 6.8445 10.8109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.02 0.02 0.03 0.00 0.04 2 6 0.01 -0.02 -0.02 -0.03 0.02 -0.05 -0.05 -0.02 -0.05 3 6 -0.06 -0.03 0.06 0.02 0.02 0.20 0.23 -0.02 0.05 4 6 -0.01 0.09 -0.02 0.08 -0.09 -0.02 -0.19 0.00 -0.02 5 6 0.09 0.07 -0.02 -0.05 0.00 0.02 0.06 0.12 0.01 6 6 0.03 -0.02 -0.01 0.04 0.02 -0.10 -0.05 -0.03 -0.02 7 1 0.49 -0.03 -0.32 -0.36 0.00 -0.39 -0.37 -0.03 -0.15 8 1 -0.02 0.03 0.04 -0.16 -0.31 -0.23 0.01 -0.04 -0.09 9 1 -0.05 0.11 -0.06 0.01 0.03 -0.01 -0.05 0.20 -0.10 10 1 -0.13 -0.41 -0.04 -0.09 0.08 -0.03 -0.13 0.00 -0.03 11 1 0.05 -0.25 -0.02 -0.13 0.12 0.03 0.12 -0.29 0.00 12 1 -0.39 -0.01 -0.09 -0.03 0.00 0.53 -0.11 -0.02 -0.08 13 6 -0.02 -0.03 0.01 -0.02 -0.05 0.05 0.00 0.03 0.00 14 1 -0.08 0.21 0.14 -0.03 0.10 0.00 0.03 -0.11 -0.07 15 1 -0.04 0.15 0.09 -0.03 -0.03 0.04 -0.03 -0.03 -0.02 16 6 0.02 0.01 -0.04 0.03 0.06 -0.11 -0.06 -0.03 0.03 17 1 -0.06 -0.17 0.09 -0.05 -0.17 0.23 -0.05 -0.09 0.10 18 1 -0.09 -0.15 0.10 -0.04 -0.05 0.00 0.25 0.27 -0.27 19 8 -0.02 0.00 0.01 0.01 0.00 -0.02 0.02 -0.03 0.00 20 8 0.01 -0.02 0.01 0.00 0.01 0.01 0.01 0.02 0.02 21 6 -0.01 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.04 0.01 22 1 -0.03 -0.05 0.02 -0.02 0.11 0.02 0.09 -0.31 -0.08 23 1 -0.04 -0.02 -0.02 -0.01 0.05 0.00 0.07 -0.40 0.01 40 41 42 A A A Frequencies -- 1263.2513 1270.8039 1277.9841 Red. masses -- 1.7596 1.5575 1.3291 Frc consts -- 1.6544 1.4820 1.2790 IR Inten -- 0.7760 3.4745 1.7988 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 -0.03 0.01 0.04 -0.04 0.06 2 6 0.00 0.00 -0.02 -0.03 -0.05 -0.05 -0.03 -0.04 -0.06 3 6 -0.03 -0.02 0.07 0.02 0.01 0.04 -0.02 0.04 0.01 4 6 -0.03 0.14 -0.03 -0.02 0.00 -0.02 0.05 -0.04 0.01 5 6 -0.03 -0.12 0.04 -0.09 -0.05 -0.02 0.03 0.03 0.00 6 6 -0.10 0.02 -0.06 0.09 0.03 0.11 -0.05 0.00 -0.01 7 1 0.36 -0.02 -0.31 0.01 0.01 0.00 -0.02 0.03 0.06 8 1 -0.02 0.03 0.03 0.04 0.14 0.07 0.09 0.30 0.18 9 1 0.00 -0.01 0.05 -0.17 0.43 -0.30 -0.10 0.23 -0.13 10 1 -0.13 -0.25 -0.03 0.01 -0.02 0.00 -0.05 0.05 -0.01 11 1 -0.07 0.28 0.01 0.09 -0.04 -0.02 -0.06 0.01 0.01 12 1 0.46 0.01 0.14 -0.07 0.03 -0.28 0.02 0.00 -0.09 13 6 0.02 0.07 0.03 -0.03 0.04 0.01 0.00 0.04 0.02 14 1 0.12 -0.31 -0.18 0.02 -0.09 -0.03 0.08 -0.27 -0.11 15 1 -0.04 -0.17 -0.08 0.15 -0.25 -0.18 -0.02 -0.20 -0.09 16 6 0.01 -0.05 -0.02 0.02 0.01 -0.04 0.03 0.00 -0.04 17 1 0.06 0.08 -0.06 -0.04 -0.13 0.11 0.06 0.02 0.19 18 1 0.04 0.09 -0.07 -0.04 -0.02 0.03 -0.19 0.05 0.11 19 8 0.02 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 0.00 20 8 0.00 0.00 0.01 0.02 0.02 0.01 0.00 -0.01 0.00 21 6 0.00 0.02 0.00 -0.02 -0.04 -0.01 0.05 0.00 0.00 22 1 0.15 -0.15 -0.10 0.27 0.29 -0.13 -0.43 -0.05 0.27 23 1 0.14 -0.12 0.07 0.28 0.25 0.23 -0.41 0.00 -0.30 43 44 45 A A A Frequencies -- 1280.1336 1283.4042 1289.6793 Red. masses -- 1.5594 1.2298 1.6053 Frc consts -- 1.5056 1.1935 1.5731 IR Inten -- 8.6924 24.0531 0.0111 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.09 0.02 -0.01 0.04 0.02 0.00 0.02 2 6 -0.02 -0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.01 3 6 0.02 -0.02 -0.08 0.01 0.00 0.01 0.04 0.00 -0.02 4 6 -0.01 0.02 0.02 -0.03 -0.01 -0.01 -0.10 0.00 -0.03 5 6 -0.01 -0.03 0.02 0.04 -0.02 0.00 0.11 -0.02 -0.01 6 6 -0.03 0.06 -0.09 -0.03 0.01 -0.05 -0.07 0.01 -0.05 7 1 -0.05 0.00 0.32 -0.03 0.00 0.03 -0.02 0.00 -0.03 8 1 0.12 0.30 0.18 0.03 0.10 0.06 0.02 0.02 0.02 9 1 -0.04 0.19 -0.09 -0.02 0.06 -0.02 0.03 -0.06 0.06 10 1 0.10 0.04 0.03 -0.01 -0.03 0.00 0.02 -0.04 0.00 11 1 -0.12 0.16 0.02 -0.07 0.06 0.01 -0.08 -0.01 0.01 12 1 0.02 0.03 0.21 0.06 0.00 0.06 0.10 0.01 0.12 13 6 0.01 -0.07 0.01 0.02 0.01 -0.01 0.01 -0.04 -0.01 14 1 -0.04 0.19 -0.04 0.00 -0.08 0.21 -0.02 0.11 -0.09 15 1 -0.02 0.25 0.15 -0.26 -0.01 0.06 0.02 0.19 0.10 16 6 0.01 0.07 -0.01 -0.02 0.05 0.05 -0.01 -0.05 -0.01 17 1 -0.08 -0.21 0.22 -0.23 -0.25 -0.45 0.18 0.23 0.31 18 1 -0.18 -0.24 0.21 0.43 -0.36 -0.17 -0.27 0.31 0.08 19 8 0.02 -0.01 -0.01 -0.02 0.01 0.00 -0.05 0.02 0.01 20 8 -0.02 0.00 -0.01 0.03 0.01 0.01 0.05 0.02 0.02 21 6 -0.03 0.03 0.01 0.01 -0.05 -0.01 0.00 -0.09 -0.02 22 1 0.23 -0.18 -0.17 -0.10 0.26 0.10 0.00 0.48 0.06 23 1 0.20 -0.20 0.12 -0.08 0.27 -0.03 0.04 0.48 0.08 46 47 48 A A A Frequencies -- 1296.7382 1311.2646 1321.0028 Red. masses -- 1.1196 2.4744 1.6523 Frc consts -- 1.1092 2.5067 1.6988 IR Inten -- 25.9512 24.5610 19.8517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.02 0.01 -0.02 0.04 -0.05 2 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.03 0.04 0.06 3 6 0.01 0.00 0.00 -0.07 0.07 0.03 0.03 -0.07 -0.05 4 6 -0.03 0.02 -0.01 0.16 -0.10 0.03 -0.08 0.03 0.00 5 6 -0.03 -0.03 0.01 0.19 0.10 -0.02 0.05 0.02 0.00 6 6 0.00 0.01 0.01 -0.11 -0.07 -0.02 -0.03 -0.05 0.00 7 1 0.04 0.00 -0.04 -0.07 0.05 -0.02 -0.07 -0.04 0.15 8 1 0.00 0.00 0.00 0.01 0.14 0.08 -0.05 -0.20 -0.11 9 1 -0.02 0.04 -0.03 -0.01 -0.06 0.05 0.09 -0.23 0.14 10 1 -0.01 -0.02 0.00 -0.10 0.07 -0.02 0.08 -0.04 0.02 11 1 0.04 0.03 0.00 -0.04 -0.06 0.01 0.06 -0.05 -0.01 12 1 0.04 0.01 0.01 -0.01 -0.04 -0.09 0.07 -0.03 -0.03 13 6 -0.04 -0.04 0.04 -0.03 0.04 0.05 -0.04 0.07 0.07 14 1 -0.01 0.32 -0.56 0.08 -0.12 -0.44 0.09 -0.27 -0.20 15 1 0.59 0.22 -0.03 0.28 -0.06 -0.10 0.10 -0.30 -0.17 16 6 -0.01 0.00 0.02 0.01 -0.01 0.01 0.04 0.10 -0.07 17 1 -0.07 -0.07 -0.17 -0.02 0.02 -0.23 -0.18 -0.42 0.26 18 1 0.16 -0.11 -0.08 0.13 -0.06 -0.06 -0.17 -0.37 0.23 19 8 0.01 0.00 0.00 -0.05 0.02 0.01 -0.01 0.00 0.01 20 8 0.01 0.00 0.00 -0.04 -0.02 -0.01 0.01 0.00 0.00 21 6 0.03 0.00 0.00 -0.10 0.00 0.00 0.01 -0.01 0.00 22 1 -0.16 0.01 0.11 0.36 0.06 -0.26 -0.02 0.05 0.03 23 1 -0.15 0.04 -0.12 0.35 -0.01 0.29 -0.02 0.06 -0.01 49 50 51 A A A Frequencies -- 1401.8060 1408.9705 1724.7828 Red. masses -- 1.1071 1.1132 8.4066 Frc consts -- 1.2818 1.3020 14.7347 IR Inten -- 1.0916 1.1296 0.1647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.02 -0.05 0.58 -0.04 2 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 -0.57 -0.03 3 6 -0.02 0.01 0.06 0.00 0.00 -0.03 0.00 0.04 -0.01 4 6 -0.02 0.01 0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 -0.01 -0.04 -0.01 -0.01 0.00 0.00 0.00 6 6 -0.02 0.00 -0.03 -0.02 0.00 -0.05 0.00 -0.05 0.00 7 1 0.02 0.01 -0.05 -0.02 0.00 0.03 0.12 -0.01 0.19 8 1 -0.01 0.01 0.00 0.01 0.02 0.02 0.16 -0.15 0.25 9 1 -0.01 0.01 0.00 0.02 -0.02 0.02 0.14 0.14 0.26 10 1 0.86 -0.04 0.16 -0.45 0.03 -0.08 -0.03 -0.01 -0.01 11 1 0.46 0.01 -0.05 0.87 0.03 -0.10 0.00 -0.01 0.00 12 1 0.01 -0.01 0.03 0.02 -0.01 0.05 0.11 0.01 0.22 13 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 14 1 0.00 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 15 1 -0.03 0.00 0.00 -0.05 0.03 0.02 0.01 -0.01 -0.01 16 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 17 1 0.01 0.02 -0.03 0.00 -0.01 0.02 0.00 0.01 -0.01 18 1 0.03 0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 -0.01 19 8 -0.01 0.01 0.02 -0.02 0.01 0.03 0.00 0.00 0.00 20 8 -0.02 -0.01 -0.03 0.01 0.00 0.01 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 -0.01 -0.02 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 23 1 -0.01 0.01 -0.01 0.01 0.03 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2646.9323 2660.4754 2666.4278 Red. masses -- 1.0575 1.0697 1.0822 Frc consts -- 4.3655 4.4611 4.5334 IR Inten -- 2.7892 34.1233 0.9739 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.04 0.01 0.00 -0.05 0.00 0.00 0.00 5 6 -0.01 0.00 -0.05 -0.01 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.11 -0.01 -0.68 -0.12 0.00 0.69 0.00 0.00 0.02 11 1 0.07 0.01 0.72 0.07 0.00 0.67 0.01 0.00 0.05 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.04 14 1 -0.03 -0.01 0.00 -0.06 -0.01 -0.01 0.49 0.12 0.05 15 1 -0.01 0.01 -0.03 -0.01 0.02 -0.05 0.10 -0.22 0.43 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 0.23 0.09 18 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.27 -0.14 -0.42 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 0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.08 0.02 -0.12 -0.01 0.00 -0.01 23 1 0.00 0.00 0.00 0.09 0.02 -0.12 0.01 0.00 -0.01 55 56 57 A A A Frequencies -- 2670.3453 2687.3690 2706.3037 Red. masses -- 1.0958 1.0928 1.0397 Frc consts -- 4.6040 4.6497 4.4866 IR Inten -- 49.9697 86.4528 32.6375 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.00 0.16 0.00 0.00 0.02 0.00 0.00 0.00 11 1 0.01 0.00 0.15 0.01 0.00 0.07 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 -0.05 0.01 -0.04 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.46 0.12 0.05 -0.01 0.00 0.00 15 1 0.00 0.00 -0.01 0.10 -0.23 0.44 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.06 0.01 -0.03 0.00 0.00 0.00 17 1 -0.01 0.01 0.00 0.42 -0.24 -0.09 -0.01 0.00 0.00 18 1 -0.01 -0.01 -0.02 0.27 0.14 0.41 0.00 0.00 0.00 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 0.01 -0.09 0.00 0.00 0.00 0.05 0.00 0.00 22 1 0.37 -0.08 0.56 0.00 0.00 0.01 -0.36 0.08 -0.61 23 1 -0.41 -0.07 0.55 -0.01 0.00 0.01 -0.39 -0.07 0.58 58 59 60 A A A Frequencies -- 2725.3896 2727.1428 2746.6820 Red. masses -- 1.0690 1.0692 1.0499 Frc consts -- 4.6782 4.6851 4.6666 IR Inten -- 84.7916 19.8793 41.6169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 7 1 0.00 0.93 -0.03 0.00 -0.33 0.01 0.00 -0.10 0.00 8 1 0.03 -0.04 0.04 -0.02 0.03 -0.03 -0.01 0.02 -0.02 9 1 0.00 -0.01 -0.01 -0.04 -0.06 -0.07 -0.01 -0.02 -0.02 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 12 1 0.00 0.34 0.01 -0.01 0.93 0.03 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 14 1 -0.01 0.00 0.00 -0.07 -0.02 -0.01 -0.13 -0.03 -0.02 15 1 0.00 0.00 -0.01 0.01 -0.02 0.04 0.03 -0.05 0.10 16 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.04 0.04 17 1 0.04 -0.02 0.00 -0.04 0.02 0.00 0.63 -0.32 -0.09 18 1 -0.05 -0.02 -0.07 0.03 0.01 0.04 -0.39 -0.15 -0.52 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 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 23 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.1331 2763.3034 2776.7790 Red. masses -- 1.0475 1.0721 1.0838 Frc consts -- 4.6612 4.8235 4.9234 IR Inten -- 47.0926 101.1453 90.9638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.03 -0.03 2 6 0.00 0.00 0.00 0.02 -0.03 0.03 -0.03 0.04 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 8 1 -0.02 0.02 -0.03 -0.26 0.34 -0.39 0.37 -0.47 0.55 9 1 -0.02 -0.02 -0.03 0.31 0.50 0.56 0.22 0.35 0.39 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.08 0.00 0.00 0.07 0.00 0.00 0.07 0.00 13 6 -0.04 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.67 0.14 0.11 0.00 0.00 0.00 0.02 0.01 0.00 15 1 -0.18 0.29 -0.60 0.00 0.00 0.00 -0.01 0.01 -0.02 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.13 -0.07 -0.02 0.01 0.00 0.00 0.03 -0.01 0.00 18 1 -0.06 -0.02 -0.08 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 -- 876.928251730.266301890.78048 X 0.99996 0.00009 -0.00878 Y -0.00042 0.99932 -0.03675 Z 0.00877 0.03675 0.99929 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09877 0.05006 0.04581 Rotational constants (GHZ): 2.05803 1.04304 0.95450 Zero-point vibrational energy 485042.2 (Joules/Mol) 115.92788 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.31 264.89 351.89 379.29 482.54 (Kelvin) 525.06 572.88 682.11 721.63 790.97 829.35 955.79 960.36 1140.72 1203.94 1212.25 1343.32 1353.19 1364.83 1380.26 1387.08 1411.35 1438.89 1447.07 1477.18 1501.81 1519.54 1543.63 1553.31 1571.98 1588.15 1615.00 1621.99 1643.32 1675.71 1691.50 1723.83 1738.73 1765.77 1817.53 1828.40 1838.73 1841.82 1846.53 1855.56 1865.71 1886.61 1900.63 2016.88 2027.19 2481.57 3808.34 3827.83 3836.39 3842.03 3866.52 3893.76 3921.22 3923.75 3951.86 3953.95 3975.77 3995.16 Zero-point correction= 0.184743 (Hartree/Particle) Thermal correction to Energy= 0.192883 Thermal correction to Enthalpy= 0.193828 Thermal correction to Gibbs Free Energy= 0.152205 Sum of electronic and zero-point Energies= 0.122161 Sum of electronic and thermal Energies= 0.130301 Sum of electronic and thermal Enthalpies= 0.131246 Sum of electronic and thermal Free Energies= 0.089623 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.036 35.187 87.603 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.441 Vibrational 119.259 29.225 17.194 Vibration 1 0.624 1.884 2.477 Vibration 2 0.631 1.861 2.286 Vibration 3 0.660 1.772 1.769 Vibration 4 0.670 1.740 1.638 Vibration 5 0.717 1.605 1.234 Vibration 6 0.738 1.544 1.101 Vibration 7 0.764 1.474 0.969 Vibration 8 0.831 1.308 0.726 Vibration 9 0.857 1.247 0.654 Vibration 10 0.905 1.140 0.545 Vibration 11 0.933 1.082 0.492 Q Log10(Q) Ln(Q) Total Bot 0.979088D-70 -70.009178 -161.202091 Total V=0 0.925647D+15 14.966445 34.461514 Vib (Bot) 0.219047D-83 -83.659463 -192.633033 Vib (Bot) 1 0.121303D+01 0.083872 0.193122 Vib (Bot) 2 0.108936D+01 0.037172 0.085593 Vib (Bot) 3 0.800022D+00 -0.096898 -0.223116 Vib (Bot) 4 0.735462D+00 -0.133440 -0.307256 Vib (Bot) 5 0.555255D+00 -0.255508 -0.588328 Vib (Bot) 6 0.500593D+00 -0.300515 -0.691961 Vib (Bot) 7 0.448230D+00 -0.348499 -0.802448 Vib (Bot) 8 0.354556D+00 -0.450315 -1.036889 Vib (Bot) 9 0.327230D+00 -0.485147 -1.117091 Vib (Bot) 10 0.285530D+00 -0.544349 -1.253410 Vib (Bot) 11 0.265301D+00 -0.576261 -1.326889 Vib (V=0) 0.207091D+02 1.316161 3.030572 Vib (V=0) 1 0.181204D+01 0.258167 0.594452 Vib (V=0) 2 0.169863D+01 0.230098 0.529821 Vib (V=0) 3 0.144342D+01 0.159392 0.367013 Vib (V=0) 4 0.138933D+01 0.142805 0.328820 Vib (V=0) 5 0.124720D+01 0.095936 0.220901 Vib (V=0) 6 0.120753D+01 0.081897 0.188574 Vib (V=0) 7 0.117150D+01 0.068742 0.158284 Vib (V=0) 8 0.111295D+01 0.046476 0.107016 Vib (V=0) 9 0.109756D+01 0.040429 0.093091 Vib (V=0) 10 0.107578D+01 0.031725 0.073050 Vib (V=0) 11 0.106603D+01 0.027768 0.063937 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.606325D+06 5.782705 13.315171 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052019 -0.000004579 -0.000070862 2 6 -0.000067307 -0.000028523 0.000059166 3 6 0.000026998 0.000028714 0.000086160 4 6 -0.000012828 -0.000046136 -0.000058571 5 6 0.000012043 -0.000002124 -0.000053849 6 6 0.000006189 -0.000016482 -0.000012587 7 1 0.000004339 0.000014363 0.000021717 8 1 0.000006056 -0.000006084 0.000012078 9 1 0.000007754 0.000020756 0.000016693 10 1 -0.000005013 -0.000021643 -0.000020423 11 1 -0.000000200 -0.000005583 0.000007520 12 1 -0.000001308 0.000013721 -0.000015880 13 6 0.000046500 -0.000003191 0.000004347 14 1 0.000005001 0.000015745 -0.000004262 15 1 0.000002984 0.000005974 -0.000004475 16 6 -0.000095216 0.000038493 0.000041534 17 1 -0.000002845 -0.000015997 -0.000018553 18 1 -0.000006309 -0.000023937 -0.000005135 19 8 0.000050109 0.000025015 0.000005372 20 8 0.000017981 -0.000001349 0.000007462 21 6 -0.000012065 -0.000008912 -0.000024977 22 1 -0.000016338 0.000021200 0.000040169 23 1 -0.000018544 0.000000559 -0.000012644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095216 RMS 0.000029790 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101009 RMS 0.000016295 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 --- 0.00378 0.00720 0.00976 0.01081 0.01415 Eigenvalues --- 0.01481 0.01841 0.02400 0.02554 0.03037 Eigenvalues --- 0.03150 0.03229 0.03469 0.03548 0.03881 Eigenvalues --- 0.04088 0.04094 0.04172 0.05132 0.05605 Eigenvalues --- 0.05952 0.06039 0.06226 0.06266 0.06553 Eigenvalues --- 0.07132 0.07415 0.07943 0.08204 0.08630 Eigenvalues --- 0.08881 0.09406 0.09606 0.09906 0.10387 Eigenvalues --- 0.13688 0.17566 0.18243 0.21884 0.22773 Eigenvalues --- 0.23087 0.23439 0.23755 0.24745 0.24980 Eigenvalues --- 0.25283 0.25364 0.25386 0.25709 0.26086 Eigenvalues --- 0.26751 0.26793 0.27777 0.28573 0.29147 Eigenvalues --- 0.29621 0.31480 0.31676 0.33231 0.34431 Eigenvalues --- 0.41849 0.45238 0.63610 Angle between quadratic step and forces= 62.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019422 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54192 -0.00009 0.00000 -0.00012 -0.00012 2.54179 R2 2.87953 0.00000 0.00000 -0.00001 -0.00001 2.87953 R3 2.03942 -0.00001 0.00000 -0.00004 -0.00004 2.03938 R4 2.89915 0.00002 0.00000 0.00012 0.00012 2.89927 R5 2.03492 0.00000 0.00000 0.00003 0.00003 2.03495 R6 2.91760 -0.00010 0.00000 -0.00031 -0.00031 2.91729 R7 2.08356 0.00000 0.00000 -0.00001 -0.00001 2.08354 R8 2.93917 0.00005 0.00000 0.00017 0.00017 2.93933 R9 2.93381 -0.00004 0.00000 -0.00010 -0.00010 2.93370 R10 2.12037 -0.00001 0.00000 0.00003 0.00003 2.12040 R11 2.74537 0.00002 0.00000 0.00007 0.00007 2.74545 R12 2.90956 -0.00001 0.00000 0.00006 0.00006 2.90961 R13 2.11953 -0.00001 0.00000 -0.00006 -0.00006 2.11947 R14 2.74733 0.00001 0.00000 0.00012 0.00012 2.74744 R15 2.08253 -0.00001 0.00000 -0.00004 -0.00004 2.08249 R16 2.97082 -0.00003 0.00000 -0.00011 -0.00011 2.97071 R17 2.08482 -0.00001 0.00000 -0.00003 -0.00003 2.08479 R18 2.08196 0.00000 0.00000 0.00004 0.00004 2.08200 R19 2.93924 -0.00006 0.00000 -0.00021 -0.00021 2.93902 R20 2.08542 0.00002 0.00000 0.00012 0.00012 2.08554 R21 2.08673 -0.00002 0.00000 -0.00011 -0.00011 2.08662 R22 2.77750 -0.00003 0.00000 -0.00013 -0.00013 2.77737 R23 2.77840 0.00001 0.00000 -0.00001 -0.00001 2.77838 R24 2.06950 0.00002 0.00000 0.00007 0.00007 2.06956 R25 2.06987 -0.00002 0.00000 -0.00004 -0.00004 2.06983 A1 2.02167 0.00000 0.00000 -0.00004 -0.00004 2.02162 A2 2.19364 0.00000 0.00000 0.00012 0.00012 2.19376 A3 2.06530 -0.00001 0.00000 -0.00003 -0.00003 2.06527 A4 1.99770 0.00000 0.00000 0.00002 0.00002 1.99773 A5 2.20662 -0.00001 0.00000 -0.00005 -0.00005 2.20657 A6 2.07811 0.00001 0.00000 0.00002 0.00002 2.07812 A7 1.72035 0.00000 0.00000 -0.00005 -0.00005 1.72030 A8 1.99635 0.00000 0.00000 0.00007 0.00007 1.99641 A9 1.85070 0.00000 0.00000 0.00005 0.00005 1.85075 A10 1.97601 -0.00002 0.00000 -0.00016 -0.00016 1.97585 A11 1.95822 0.00000 0.00000 -0.00003 -0.00003 1.95819 A12 1.94806 0.00001 0.00000 0.00011 0.00011 1.94818 A13 1.85872 0.00000 0.00000 0.00005 0.00005 1.85877 A14 1.89270 -0.00001 0.00000 -0.00015 -0.00015 1.89255 A15 2.22109 0.00000 0.00000 0.00005 0.00005 2.22114 A16 1.95950 0.00000 0.00000 -0.00007 -0.00007 1.95943 A17 1.72350 0.00000 0.00000 0.00007 0.00007 1.72357 A18 1.80185 0.00001 0.00000 0.00005 0.00005 1.80190 A19 1.87627 0.00000 0.00000 -0.00001 -0.00001 1.87627 A20 1.95430 0.00001 0.00000 0.00020 0.00020 1.95450 A21 1.72460 -0.00001 0.00000 -0.00017 -0.00017 1.72443 A22 1.89439 0.00000 0.00000 0.00003 0.00003 1.89442 A23 2.21035 0.00000 0.00000 -0.00003 -0.00003 2.21032 A24 1.79642 0.00000 0.00000 0.00001 0.00001 1.79642 A25 1.96785 -0.00001 0.00000 -0.00007 -0.00007 1.96778 A26 1.97720 0.00000 0.00000 0.00014 0.00014 1.97734 A27 1.78794 0.00002 0.00000 0.00012 0.00012 1.78806 A28 1.97523 0.00001 0.00000 -0.00004 -0.00004 1.97519 A29 1.75592 -0.00001 0.00000 -0.00003 -0.00003 1.75589 A30 1.97972 -0.00001 0.00000 -0.00014 -0.00014 1.97958 A31 1.91234 0.00000 0.00000 0.00009 0.00009 1.91243 A32 1.93429 0.00001 0.00000 0.00000 0.00000 1.93429 A33 1.89892 0.00000 0.00000 0.00005 0.00005 1.89897 A34 1.85373 0.00000 0.00000 -0.00003 -0.00003 1.85370 A35 1.92911 0.00000 0.00000 -0.00004 -0.00004 1.92907 A36 1.93534 -0.00001 0.00000 -0.00007 -0.00007 1.93527 A37 1.93957 -0.00001 0.00000 -0.00004 -0.00004 1.93953 A38 1.90500 0.00001 0.00000 -0.00009 -0.00009 1.90490 A39 1.91122 0.00001 0.00000 0.00015 0.00015 1.91137 A40 1.91795 -0.00001 0.00000 -0.00008 -0.00008 1.91787 A41 1.93061 0.00000 0.00000 0.00009 0.00009 1.93069 A42 1.85758 0.00000 0.00000 -0.00004 -0.00004 1.85754 A43 1.78456 0.00002 0.00000 0.00004 0.00004 1.78460 A44 1.78309 0.00000 0.00000 -0.00001 -0.00001 1.78309 A45 1.89283 -0.00001 0.00000 -0.00003 -0.00003 1.89280 A46 1.91846 0.00000 0.00000 0.00002 0.00002 1.91849 A47 1.84945 -0.00001 0.00000 -0.00006 -0.00006 1.84938 A48 1.91871 0.00000 0.00000 -0.00008 -0.00008 1.91863 A49 2.03315 -0.00002 0.00000 -0.00030 -0.00030 2.03285 A50 3.81130 -0.00002 0.00000 -0.00001 -0.00001 3.81129 A51 4.27003 -0.00004 0.00000 -0.00054 -0.00054 4.26949 D1 0.13054 0.00000 0.00000 0.00001 0.00001 0.13056 D2 -3.05343 0.00000 0.00000 -0.00036 -0.00036 -3.05379 D3 -3.08994 0.00001 0.00000 0.00073 0.00073 -3.08922 D4 0.00927 0.00001 0.00000 0.00036 0.00036 0.00962 D5 -0.90334 0.00001 0.00000 -0.00005 -0.00005 -0.90339 D6 3.10805 0.00001 0.00000 -0.00006 -0.00006 3.10798 D7 0.96891 0.00000 0.00000 -0.00005 -0.00005 0.96886 D8 2.31105 0.00000 0.00000 -0.00072 -0.00072 2.31033 D9 0.03924 -0.00001 0.00000 -0.00073 -0.00073 0.03851 D10 -2.09989 -0.00001 0.00000 -0.00071 -0.00071 -2.10061 D11 0.96508 0.00001 0.00000 0.00005 0.00005 0.96513 D12 3.06641 -0.00001 0.00000 -0.00013 -0.00013 3.06628 D13 -1.06227 0.00001 0.00000 0.00009 0.00009 -1.06218 D14 -2.13750 0.00002 0.00000 0.00040 0.00040 -2.13710 D15 -0.03616 0.00000 0.00000 0.00021 0.00021 -0.03595 D16 2.11833 0.00001 0.00000 0.00044 0.00044 2.11877 D17 -1.40534 0.00000 0.00000 0.00000 0.00000 -1.40535 D18 0.70696 0.00000 0.00000 -0.00014 -0.00014 0.70682 D19 2.86852 0.00000 0.00000 -0.00018 -0.00018 2.86834 D20 2.76148 0.00000 0.00000 0.00001 0.00001 2.76149 D21 -1.40940 0.00000 0.00000 -0.00012 -0.00012 -1.40952 D22 0.75216 0.00000 0.00000 -0.00016 -0.00016 0.75199 D23 0.53719 0.00000 0.00000 0.00002 0.00002 0.53721 D24 2.64950 0.00000 0.00000 -0.00012 -0.00012 2.64938 D25 -1.47213 0.00000 0.00000 -0.00016 -0.00016 -1.47229 D26 0.78840 -0.00001 0.00000 -0.00011 -0.00011 0.78828 D27 -1.32959 0.00000 0.00000 0.00007 0.00007 -1.32952 D28 2.92647 -0.00001 0.00000 0.00008 0.00008 2.92655 D29 -1.07113 -0.00001 0.00000 -0.00007 -0.00007 -1.07120 D30 3.09407 0.00000 0.00000 0.00011 0.00011 3.09418 D31 1.06695 -0.00001 0.00000 0.00012 0.00012 1.06706 D32 2.97294 0.00000 0.00000 0.00008 0.00008 2.97301 D33 0.85495 0.00001 0.00000 0.00026 0.00026 0.85521 D34 -1.17217 0.00000 0.00000 0.00026 0.00026 -1.17190 D35 0.69329 0.00000 0.00000 -0.00004 -0.00004 0.69325 D36 -1.38589 0.00000 0.00000 -0.00018 -0.00018 -1.38607 D37 3.01481 0.00000 0.00000 -0.00017 -0.00017 3.01464 D38 -1.37571 0.00001 0.00000 0.00015 0.00015 -1.37555 D39 2.82830 0.00001 0.00000 0.00001 0.00001 2.82831 D40 0.94582 0.00001 0.00000 0.00002 0.00002 0.94584 D41 3.01790 0.00000 0.00000 0.00008 0.00008 3.01798 D42 0.93872 0.00000 0.00000 -0.00006 -0.00006 0.93866 D43 -0.94376 0.00000 0.00000 -0.00005 -0.00005 -0.94381 D44 2.81678 0.00001 0.00000 0.00007 0.00007 2.81684 D45 0.74754 0.00000 0.00000 -0.00009 -0.00009 0.74745 D46 -1.26789 0.00000 0.00000 -0.00006 -0.00006 -1.26795 D47 0.41015 0.00000 0.00000 0.00014 0.00014 0.41029 D48 2.68296 0.00000 0.00000 0.00024 0.00024 2.68320 D49 -1.48236 -0.00001 0.00000 0.00004 0.00004 -1.48232 D50 2.52731 0.00001 0.00000 0.00039 0.00039 2.52769 D51 -1.48307 0.00001 0.00000 0.00049 0.00049 -1.48259 D52 0.63479 0.00000 0.00000 0.00029 0.00029 0.63508 D53 -1.61043 0.00002 0.00000 0.00041 0.00041 -1.61002 D54 0.66238 0.00001 0.00000 0.00051 0.00051 0.66289 D55 2.78024 0.00000 0.00000 0.00031 0.00031 2.78055 D56 0.73877 0.00002 0.00000 0.00027 0.00027 0.73904 D57 2.82697 0.00001 0.00000 0.00008 0.00008 2.82705 D58 -1.26996 0.00001 0.00000 0.00011 0.00011 -1.26985 D59 0.97442 0.00000 0.00000 0.00001 0.00001 0.97442 D60 3.01447 0.00000 0.00000 0.00002 0.00002 3.01449 D61 -1.13644 0.00000 0.00000 -0.00003 -0.00003 -1.13647 D62 3.00550 -0.00001 0.00000 -0.00004 -0.00004 3.00545 D63 -1.23764 0.00000 0.00000 -0.00002 -0.00002 -1.23766 D64 0.89464 -0.00001 0.00000 -0.00008 -0.00008 0.89457 D65 -1.16301 -0.00001 0.00000 -0.00017 -0.00017 -1.16318 D66 0.87704 0.00000 0.00000 -0.00015 -0.00015 0.87689 D67 3.00932 -0.00001 0.00000 -0.00020 -0.00020 3.00911 D68 0.26083 0.00000 0.00000 0.00003 0.00003 0.26086 D69 2.37121 0.00000 0.00000 -0.00016 -0.00016 2.37106 D70 -1.86600 -0.00001 0.00000 -0.00020 -0.00020 -1.86619 D71 -1.83969 0.00000 0.00000 -0.00008 -0.00008 -1.83978 D72 0.27069 0.00000 0.00000 -0.00028 -0.00028 0.27041 D73 2.31667 -0.00001 0.00000 -0.00031 -0.00031 2.31635 D74 2.39247 0.00000 0.00000 0.00003 0.00003 2.39250 D75 -1.78033 0.00000 0.00000 -0.00016 -0.00016 -1.78050 D76 0.26564 -0.00001 0.00000 -0.00020 -0.00020 0.26544 D77 -0.29646 -0.00001 0.00000 -0.00038 -0.00038 -0.29684 D78 1.71669 0.00003 0.00000 0.00016 0.00016 1.71685 D79 -2.35575 0.00000 0.00000 -0.00024 -0.00024 -2.35598 D80 -0.31113 0.00001 0.00000 0.00034 0.00034 -0.31080 D81 1.70355 -0.00001 0.00000 0.00020 0.00020 1.70375 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001091 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-1.175535D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3451 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5238 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0792 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5342 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0768 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5439 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.1026 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5553 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5525 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1221 -DE/DX = 0.0 ! ! R11 R(4,20) 1.4528 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5397 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1216 -DE/DX = 0.0 ! ! R14 R(5,19) 1.4538 -DE/DX = 0.0 ! ! R15 R(6,12) 1.102 -DE/DX = 0.0 ! ! R16 R(6,13) 1.5721 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1032 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1017 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5554 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.1036 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1043 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4698 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4703 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0951 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0953 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.833 -DE/DX = 0.0 ! ! A2 A(2,1,9) 125.6861 -DE/DX = 0.0 ! ! A3 A(6,1,9) 118.3327 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4601 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.4301 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.0667 -DE/DX = 0.0 ! ! A7 A(2,3,4) 98.5688 -DE/DX = 0.0 ! ! A8 A(2,3,7) 114.3823 -DE/DX = 0.0 ! ! A9 A(2,3,16) 106.0374 -DE/DX = 0.0 ! ! A10 A(4,3,7) 113.217 -DE/DX = 0.0 ! ! A11 A(4,3,16) 112.198 -DE/DX = 0.0 ! ! A12 A(7,3,16) 111.6157 -DE/DX = 0.0 ! ! A13 A(3,4,5) 106.497 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.4437 -DE/DX = 0.0 ! ! A15 A(3,4,20) 127.259 -DE/DX = 0.0 ! ! A16 A(5,4,10) 112.2711 -DE/DX = 0.0 ! ! A17 A(5,4,20) 98.7494 -DE/DX = 0.0 ! ! A18 A(10,4,20) 103.2386 -DE/DX = 0.0 ! ! A19 A(4,5,6) 107.5025 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.9734 -DE/DX = 0.0 ! ! A21 A(4,5,19) 98.8122 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.5404 -DE/DX = 0.0 ! ! A23 A(6,5,19) 126.6436 -DE/DX = 0.0 ! ! A24 A(11,5,19) 102.927 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.7496 -DE/DX = 0.0 ! ! A26 A(1,6,12) 113.2851 -DE/DX = 0.0 ! ! A27 A(1,6,13) 102.4413 -DE/DX = 0.0 ! ! A28 A(5,6,12) 113.1722 -DE/DX = 0.0 ! ! A29 A(5,6,13) 100.6066 -DE/DX = 0.0 ! ! A30 A(12,6,13) 113.4295 -DE/DX = 0.0 ! ! A31 A(6,13,14) 109.5691 -DE/DX = 0.0 ! ! A32 A(6,13,15) 110.8266 -DE/DX = 0.0 ! ! A33 A(6,13,16) 108.7998 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.211 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.5301 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.887 -DE/DX = 0.0 ! ! A37 A(3,16,13) 111.1291 -DE/DX = 0.0 ! ! A38 A(3,16,17) 109.1482 -DE/DX = 0.0 ! ! A39 A(3,16,18) 109.5048 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.8902 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.6156 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.4314 -DE/DX = 0.0 ! ! A43 A(5,19,21) 102.2478 -DE/DX = 0.0 ! ! A44 A(4,20,21) 102.1638 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.4514 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.9199 -DE/DX = 0.0 ! ! A47 A(19,21,23) 105.9655 -DE/DX = 0.0 ! ! A48 A(20,21,23) 109.9339 -DE/DX = 0.0 ! ! A49 A(22,21,23) 116.4911 -DE/DX = 0.0 ! ! A50 L(20,21,22,19,-1) 218.3712 -DE/DX = 0.0 ! ! A51 L(20,21,22,19,-2) 244.6546 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 7.4796 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.9488 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -177.0407 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.5309 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -51.7574 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 178.0779 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) 55.5144 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) 132.4132 -DE/DX = 0.0 ! ! D9 D(9,1,6,12) 2.2484 -DE/DX = 0.0 ! ! D10 D(9,1,6,13) -120.3151 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 55.295 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 175.6926 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -60.8637 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.4697 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -2.0721 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 121.3716 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -80.5203 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 40.506 -DE/DX = 0.0 ! ! D19 D(2,3,4,20) 164.3542 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) 158.2209 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -80.7528 -DE/DX = 0.0 ! ! D22 D(7,3,4,20) 43.0954 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 30.7786 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 151.8049 -DE/DX = 0.0 ! ! D25 D(16,3,4,20) -84.3469 -DE/DX = 0.0 ! ! D26 D(2,3,16,13) 45.1718 -DE/DX = 0.0 ! ! D27 D(2,3,16,17) -76.1798 -DE/DX = 0.0 ! ! D28 D(2,3,16,18) 167.6746 -DE/DX = 0.0 ! ! D29 D(4,3,16,13) -61.3713 -DE/DX = 0.0 ! ! D30 D(4,3,16,17) 177.2771 -DE/DX = 0.0 ! ! D31 D(4,3,16,18) 61.1315 -DE/DX = 0.0 ! ! D32 D(7,3,16,13) 170.3369 -DE/DX = 0.0 ! ! D33 D(7,3,16,17) 48.9853 -DE/DX = 0.0 ! ! D34 D(7,3,16,18) -67.1603 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 39.7225 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -79.4056 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) 172.736 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -78.8221 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 162.0498 -DE/DX = 0.0 ! ! D40 D(10,4,5,19) 54.1914 -DE/DX = 0.0 ! ! D41 D(20,4,5,6) 172.913 -DE/DX = 0.0 ! ! D42 D(20,4,5,11) 53.7849 -DE/DX = 0.0 ! ! D43 D(20,4,5,19) -54.0735 -DE/DX = 0.0 ! ! D44 D(3,4,20,21) 161.3894 -DE/DX = 0.0 ! ! D45 D(5,4,20,21) 42.8311 -DE/DX = 0.0 ! ! D46 D(10,4,20,21) -72.6446 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 23.5001 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 153.7222 -DE/DX = 0.0 ! ! D49 D(4,5,6,13) -84.9332 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) 144.804 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) -84.9739 -DE/DX = 0.0 ! ! D52 D(11,5,6,13) 36.3708 -DE/DX = 0.0 ! ! D53 D(19,5,6,1) -92.2706 -DE/DX = 0.0 ! ! D54 D(19,5,6,12) 37.9515 -DE/DX = 0.0 ! ! D55 D(19,5,6,13) 159.2961 -DE/DX = 0.0 ! ! D56 D(4,5,19,21) 42.3285 -DE/DX = 0.0 ! ! D57 D(6,5,19,21) 161.9733 -DE/DX = 0.0 ! ! D58 D(11,5,19,21) -72.7636 -DE/DX = 0.0 ! ! D59 D(1,6,13,14) 55.8299 -DE/DX = 0.0 ! ! D60 D(1,6,13,15) 172.7163 -DE/DX = 0.0 ! ! D61 D(1,6,13,16) -65.1131 -DE/DX = 0.0 ! ! D62 D(5,6,13,14) 172.2022 -DE/DX = 0.0 ! ! D63 D(5,6,13,15) -70.9114 -DE/DX = 0.0 ! ! D64 D(5,6,13,16) 51.2592 -DE/DX = 0.0 ! ! D65 D(12,6,13,14) -66.6358 -DE/DX = 0.0 ! ! D66 D(12,6,13,15) 50.2506 -DE/DX = 0.0 ! ! D67 D(12,6,13,16) 172.4212 -DE/DX = 0.0 ! ! D68 D(6,13,16,3) 14.9444 -DE/DX = 0.0 ! ! D69 D(6,13,16,17) 135.8605 -DE/DX = 0.0 ! ! D70 D(6,13,16,18) -106.9137 -DE/DX = 0.0 ! ! D71 D(14,13,16,3) -105.4067 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 15.5094 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 132.7351 -DE/DX = 0.0 ! ! D74 D(15,13,16,3) 137.0784 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -102.0055 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 15.2202 -DE/DX = 0.0 ! ! D77 D(5,19,21,20) -16.9862 -DE/DX = 0.0 ! ! D78 D(5,19,21,22) 98.3592 -DE/DX = 0.0 ! ! D79 D(5,19,21,23) -134.9743 -DE/DX = 0.0 ! ! D80 D(4,20,21,19) -17.8267 -DE/DX = 0.0 ! ! D81 D(4,20,21,23) 97.6059 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-123|Freq|RPM6|ZDO|C9H12O2|SL8514|21-Feb-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ex 2 exo product pm6||0,1|C,-5.3668457215,-0.9185572656,0.9520623686|C,-4 .3647890299,-0.5238731214,0.1461664765|C,-4.4792199176,0.9242969167,-0 .3471546131|C,-4.5875540585,1.6263947517,1.0236220955|C,-6.0641349056, 1.4778009223,1.4795793929|C,-6.5261404115,0.0595486322,1.0978763532|H, -3.6205994919,1.2703149274,-0.946075593|H,-3.505146244,-1.1069117738,- 0.1378300405|H,-5.4440324536,-1.8801115172,1.4359624114|H,-3.871767042 1,1.1327802266,1.732842642|H,-6.7361821899,2.2199550286,0.9740477432|H ,-7.3378533604,-0.3195274501,1.7396650143|C,-6.9646932742,0.2898270291 ,-0.3941388451|H,-7.197733755,-0.6804131849,-0.8647425407|H,-7.8902106 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 13:27:31 2017.