Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6788. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.70405 -0.04673 0. C -4.19071 0.67923 1.2574 C -4.19071 0.67923 -1.2574 C -6.24405 -0.04671 0. C -5.57563 0.36981 1.79783 C -3.61726 1.67392 0.32371 C -2.96695 -0.22206 1.02363 C -4.19073 -1.49866 0. O -3.71532 -2.07214 -1.22066 O -2.19633 0.95982 0.79083 C -2.73575 0.28867 -1.29973 H -6.69549 0.77514 -0.51543 H -6.69551 -1.01148 -0.1015 H -5.58217 -0.48211 2.44521 H -6.05108 1.22884 2.22316 H -4.16448 0.65446 -2.3268 H -3.08735 2.59309 0.46241 H -1.85784 0.28943 -1.91142 H -3.45859 0.96024 -1.71374 H -2.67079 -0.66992 1.94917 H -4.75251 -2.15101 0.63541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,8) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.5185 estimate D2E/DX2 ! ! R6 R(2,6) 1.4799 estimate D2E/DX2 ! ! R7 R(2,7) 1.5377 estimate D2E/DX2 ! ! R8 R(3,6) 1.954 estimate D2E/DX2 ! ! R9 R(3,16) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.9628 estimate D2E/DX2 ! ! R11 R(4,12) 1.07 estimate D2E/DX2 ! ! R12 R(4,13) 1.07 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(5,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,17) 1.07 estimate D2E/DX2 ! ! R16 R(7,8) 2.0433 estimate D2E/DX2 ! ! R17 R(7,10) 1.43 estimate D2E/DX2 ! ! R18 R(7,20) 1.07 estimate D2E/DX2 ! ! R19 R(8,9) 1.43 estimate D2E/DX2 ! ! R20 R(8,21) 1.07 estimate D2E/DX2 ! ! R21 R(9,11) 2.5572 estimate D2E/DX2 ! ! R22 R(10,11) 2.2609 estimate D2E/DX2 ! ! R23 R(11,18) 1.07 estimate D2E/DX2 ! ! R24 R(11,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 83.7143 estimate D2E/DX2 ! ! A8 A(1,2,6) 86.036 estimate D2E/DX2 ! ! A9 A(1,2,7) 82.233 estimate D2E/DX2 ! ! A10 A(5,2,6) 135.6366 estimate D2E/DX2 ! ! A11 A(5,2,7) 131.3381 estimate D2E/DX2 ! ! A12 A(6,2,7) 89.4077 estimate D2E/DX2 ! ! A13 A(1,3,6) 71.1625 estimate D2E/DX2 ! ! A14 A(1,3,16) 144.4188 estimate D2E/DX2 ! ! A15 A(6,3,16) 144.4188 estimate D2E/DX2 ! ! A16 A(1,4,5) 70.0897 estimate D2E/DX2 ! ! A17 A(1,4,12) 114.9554 estimate D2E/DX2 ! ! A18 A(1,4,13) 114.9554 estimate D2E/DX2 ! ! A19 A(5,4,12) 114.9554 estimate D2E/DX2 ! ! A20 A(5,4,13) 114.9554 estimate D2E/DX2 ! ! A21 A(12,4,13) 117.9593 estimate D2E/DX2 ! ! A22 A(2,5,4) 91.5958 estimate D2E/DX2 ! ! A23 A(2,5,14) 112.5286 estimate D2E/DX2 ! ! A24 A(2,5,15) 112.5286 estimate D2E/DX2 ! ! A25 A(4,5,14) 112.5286 estimate D2E/DX2 ! ! A26 A(4,5,15) 112.5286 estimate D2E/DX2 ! ! A27 A(14,5,15) 113.3272 estimate D2E/DX2 ! ! A28 A(2,6,3) 93.1324 estimate D2E/DX2 ! ! A29 A(2,6,17) 133.4338 estimate D2E/DX2 ! ! A30 A(3,6,17) 133.4338 estimate D2E/DX2 ! ! A31 A(2,7,8) 88.0352 estimate D2E/DX2 ! ! A32 A(2,7,10) 88.2348 estimate D2E/DX2 ! ! A33 A(2,7,20) 109.5181 estimate D2E/DX2 ! ! A34 A(8,7,10) 139.2495 estimate D2E/DX2 ! ! A35 A(8,7,20) 109.7304 estimate D2E/DX2 ! ! A36 A(10,7,20) 109.7305 estimate D2E/DX2 ! ! A37 A(1,8,7) 67.0824 estimate D2E/DX2 ! ! A38 A(1,8,9) 119.2692 estimate D2E/DX2 ! ! A39 A(1,8,21) 113.5657 estimate D2E/DX2 ! ! A40 A(7,8,9) 118.6243 estimate D2E/DX2 ! ! A41 A(7,8,21) 113.4441 estimate D2E/DX2 ! ! A42 A(9,8,21) 115.9102 estimate D2E/DX2 ! ! A43 A(8,9,11) 77.4972 estimate D2E/DX2 ! ! A44 A(7,10,11) 77.0923 estimate D2E/DX2 ! ! A45 A(9,11,10) 109.6853 estimate D2E/DX2 ! ! A46 A(9,11,18) 109.4283 estimate D2E/DX2 ! ! A47 A(9,11,19) 109.4283 estimate D2E/DX2 ! ! A48 A(10,11,18) 109.4283 estimate D2E/DX2 ! ! A49 A(10,11,19) 109.4283 estimate D2E/DX2 ! ! A50 A(18,11,19) 109.4285 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 140.8898 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 4.1206 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -85.8217 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 20.8898 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -115.8794 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 154.1783 estimate D2E/DX2 ! ! D7 D(8,1,2,5) -99.1102 estimate D2E/DX2 ! ! D8 D(8,1,2,6) 124.1206 estimate D2E/DX2 ! ! D9 D(8,1,2,7) 34.1783 estimate D2E/DX2 ! ! D10 D(2,1,3,6) -3.2884 estimate D2E/DX2 ! ! D11 D(2,1,3,16) 176.7116 estimate D2E/DX2 ! ! D12 D(4,1,3,6) 116.7116 estimate D2E/DX2 ! ! D13 D(4,1,3,16) -63.2884 estimate D2E/DX2 ! ! D14 D(8,1,3,6) -123.2884 estimate D2E/DX2 ! ! D15 D(8,1,3,16) 56.7116 estimate D2E/DX2 ! ! D16 D(2,1,4,5) -16.9557 estimate D2E/DX2 ! ! D17 D(2,1,4,12) 92.0942 estimate D2E/DX2 ! ! D18 D(2,1,4,13) -126.0057 estimate D2E/DX2 ! ! D19 D(3,1,4,5) -136.9558 estimate D2E/DX2 ! ! D20 D(3,1,4,12) -27.9059 estimate D2E/DX2 ! ! D21 D(3,1,4,13) 113.9943 estimate D2E/DX2 ! ! D22 D(8,1,4,5) 103.0442 estimate D2E/DX2 ! ! D23 D(8,1,4,12) -147.9058 estimate D2E/DX2 ! ! D24 D(8,1,4,13) -6.0057 estimate D2E/DX2 ! ! D25 D(2,1,8,7) -27.0507 estimate D2E/DX2 ! ! D26 D(2,1,8,9) -138.107 estimate D2E/DX2 ! ! D27 D(2,1,8,21) 79.6185 estimate D2E/DX2 ! ! D28 D(3,1,8,7) 92.9493 estimate D2E/DX2 ! ! D29 D(3,1,8,9) -18.107 estimate D2E/DX2 ! ! D30 D(3,1,8,21) -160.3815 estimate D2E/DX2 ! ! D31 D(4,1,8,7) -147.0507 estimate D2E/DX2 ! ! D32 D(4,1,8,9) 101.893 estimate D2E/DX2 ! ! D33 D(4,1,8,21) -40.3815 estimate D2E/DX2 ! ! D34 D(1,2,5,4) -15.2998 estimate D2E/DX2 ! ! D35 D(1,2,5,14) 99.9468 estimate D2E/DX2 ! ! D36 D(1,2,5,15) -130.5464 estimate D2E/DX2 ! ! D37 D(6,2,5,4) 62.4553 estimate D2E/DX2 ! ! D38 D(6,2,5,14) 177.7019 estimate D2E/DX2 ! ! D39 D(6,2,5,15) -52.7913 estimate D2E/DX2 ! ! D40 D(7,2,5,4) -89.16 estimate D2E/DX2 ! ! D41 D(7,2,5,14) 26.0866 estimate D2E/DX2 ! ! D42 D(7,2,5,15) 155.5934 estimate D2E/DX2 ! ! D43 D(1,2,6,3) -3.0652 estimate D2E/DX2 ! ! D44 D(1,2,6,17) 176.9348 estimate D2E/DX2 ! ! D45 D(5,2,6,3) -79.8967 estimate D2E/DX2 ! ! D46 D(5,2,6,17) 100.1033 estimate D2E/DX2 ! ! D47 D(7,2,6,3) 79.1901 estimate D2E/DX2 ! ! D48 D(7,2,6,17) -100.8099 estimate D2E/DX2 ! ! D49 D(1,2,7,8) -23.5414 estimate D2E/DX2 ! ! D50 D(1,2,7,10) 115.8719 estimate D2E/DX2 ! ! D51 D(1,2,7,20) -133.7982 estimate D2E/DX2 ! ! D52 D(5,2,7,8) 50.9633 estimate D2E/DX2 ! ! D53 D(5,2,7,10) -169.6234 estimate D2E/DX2 ! ! D54 D(5,2,7,20) -59.2935 estimate D2E/DX2 ! ! D55 D(6,2,7,8) -109.6214 estimate D2E/DX2 ! ! D56 D(6,2,7,10) 29.7919 estimate D2E/DX2 ! ! D57 D(6,2,7,20) 140.1218 estimate D2E/DX2 ! ! D58 D(1,3,6,2) 3.2311 estimate D2E/DX2 ! ! D59 D(1,3,6,17) -176.7689 estimate D2E/DX2 ! ! D60 D(16,3,6,2) -176.7689 estimate D2E/DX2 ! ! D61 D(16,3,6,17) 3.2311 estimate D2E/DX2 ! ! D62 D(1,4,5,2) 16.198 estimate D2E/DX2 ! ! D63 D(1,4,5,14) -99.0486 estimate D2E/DX2 ! ! D64 D(1,4,5,15) 131.4446 estimate D2E/DX2 ! ! D65 D(12,4,5,2) -92.8519 estimate D2E/DX2 ! ! D66 D(12,4,5,14) 151.9015 estimate D2E/DX2 ! ! D67 D(12,4,5,15) 22.3947 estimate D2E/DX2 ! ! D68 D(13,4,5,2) 125.2479 estimate D2E/DX2 ! ! D69 D(13,4,5,14) 10.0013 estimate D2E/DX2 ! ! D70 D(13,4,5,15) -119.5055 estimate D2E/DX2 ! ! D71 D(2,7,8,1) 25.4461 estimate D2E/DX2 ! ! D72 D(2,7,8,9) 137.4076 estimate D2E/DX2 ! ! D73 D(2,7,8,21) -81.3987 estimate D2E/DX2 ! ! D74 D(10,7,8,1) -59.5611 estimate D2E/DX2 ! ! D75 D(10,7,8,9) 52.4004 estimate D2E/DX2 ! ! D76 D(10,7,8,21) -166.4059 estimate D2E/DX2 ! ! D77 D(20,7,8,1) 135.4966 estimate D2E/DX2 ! ! D78 D(20,7,8,9) -112.5419 estimate D2E/DX2 ! ! D79 D(20,7,8,21) 28.6518 estimate D2E/DX2 ! ! D80 D(2,7,10,11) -96.945 estimate D2E/DX2 ! ! D81 D(8,7,10,11) -12.0116 estimate D2E/DX2 ! ! D82 D(20,7,10,11) 152.9307 estimate D2E/DX2 ! ! D83 D(1,8,9,11) 41.5976 estimate D2E/DX2 ! ! D84 D(7,8,9,11) -36.7093 estimate D2E/DX2 ! ! D85 D(21,8,9,11) -176.9765 estimate D2E/DX2 ! ! D86 D(8,9,11,10) 34.6625 estimate D2E/DX2 ! ! D87 D(8,9,11,18) 154.7149 estimate D2E/DX2 ! ! D88 D(8,9,11,19) -85.3899 estimate D2E/DX2 ! ! D89 D(7,10,11,9) -11.5321 estimate D2E/DX2 ! ! D90 D(7,10,11,18) -131.5845 estimate D2E/DX2 ! ! D91 D(7,10,11,19) 108.5203 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 126 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.704050 -0.046729 0.000000 2 6 0 -4.190708 0.679227 1.257405 3 6 0 -4.190708 0.679227 -1.257405 4 6 0 -6.244050 -0.046710 0.000000 5 6 0 -5.575626 0.369806 1.797830 6 6 0 -3.617259 1.673923 0.323713 7 6 0 -2.966953 -0.222058 1.023634 8 6 0 -4.190734 -1.498661 0.000000 9 8 0 -3.715318 -2.072136 -1.220658 10 8 0 -2.196330 0.959822 0.790827 11 6 0 -2.735755 0.288667 -1.299726 12 1 0 -6.695486 0.775142 -0.515427 13 1 0 -6.695508 -1.011481 -0.101499 14 1 0 -5.582171 -0.482108 2.445209 15 1 0 -6.051082 1.228837 2.223161 16 1 0 -4.164482 0.654460 -2.326797 17 1 0 -3.087354 2.593088 0.462410 18 1 0 -1.857840 0.289427 -1.911417 19 1 0 -3.458586 0.960241 -1.713736 20 1 0 -2.670790 -0.669918 1.949166 21 1 0 -4.752514 -2.151007 0.635412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 1.540000 2.514810 0.000000 4 C 1.540000 2.514809 2.514809 0.000000 5 C 2.040916 1.518486 3.368709 1.962770 0.000000 6 C 2.060716 1.479880 1.954021 3.156802 2.776498 7 C 2.023875 1.537706 2.740991 3.437722 2.784754 8 C 1.540000 2.514809 2.514809 2.514810 2.939606 9 O 2.563176 3.733201 2.792373 3.462202 4.305240 10 O 2.815530 2.067359 2.872547 4.245297 3.575166 11 C 2.382428 2.967885 1.507055 3.756315 4.203130 12 H 2.215165 3.070187 2.614125 1.070000 2.601834 13 H 2.215165 3.313479 3.235528 1.070000 2.601834 14 H 2.634331 2.166968 4.122405 2.570350 1.070000 15 H 2.895515 2.166968 3.984646 2.570350 1.070000 16 H 2.489334 3.584383 1.070000 3.198472 4.368627 17 H 3.129882 2.347822 2.799646 4.140904 3.594137 18 H 3.444913 3.954193 2.453965 4.796388 5.252323 19 H 2.345647 3.072890 0.907309 3.421937 4.142652 20 H 2.884745 2.146829 3.796372 4.117744 3.089012 21 H 2.198655 2.951733 3.450885 2.656406 2.895380 6 7 8 9 10 6 C 0.000000 7 C 2.123095 0.000000 8 C 3.240209 2.043326 0.000000 9 O 4.053105 3.003279 1.430000 0.000000 10 O 1.657461 1.430000 3.263004 3.942863 0.000000 11 C 2.309012 2.390041 2.645902 2.557184 2.260938 12 H 3.314732 4.155126 3.421933 4.181596 4.688583 13 H 4.107045 3.973819 2.553731 3.355449 4.992483 14 H 3.606951 2.987954 2.991408 4.410432 4.034856 15 H 3.119215 3.613283 3.980275 5.311507 4.121052 16 H 2.892051 3.664389 3.170269 2.976511 3.699519 17 H 1.070000 2.873068 4.263060 4.999137 1.889270 18 H 3.163572 3.179036 3.506161 3.082913 2.804661 19 H 2.164652 3.022041 3.085309 3.082913 2.804661 20 H 3.005244 1.070000 2.606970 3.620088 2.054973 21 H 4.002006 2.657026 1.070000 2.127673 4.029328 11 12 13 14 15 11 C 0.000000 12 H 4.065865 0.000000 13 H 4.336563 1.833946 0.000000 14 H 4.766625 3.403749 2.829395 0.000000 15 H 4.928087 2.849729 3.292165 1.787880 0.000000 16 H 1.797203 3.114741 3.759442 5.106238 4.958960 17 H 2.922174 4.156887 5.131246 4.428593 3.707439 18 H 1.070000 5.058411 5.326462 5.783260 5.963263 19 H 1.070000 3.456549 4.118819 4.887413 4.721476 20 H 3.387980 4.935645 4.529928 2.959302 3.886736 21 H 3.709998 3.696203 2.369975 2.597868 3.953552 16 17 18 19 20 16 H 0.000000 17 H 3.563448 0.000000 18 H 2.372000 3.528968 0.000000 19 H 0.983684 2.745836 1.746841 0.000000 20 H 4.718999 3.609872 4.060213 4.085938 0.000000 21 H 4.122027 5.030818 4.563024 4.107629 2.872829 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517126 0.371454 0.254831 2 6 0 -0.730548 -1.056307 -0.281405 3 6 0 0.554698 0.349691 1.360417 4 6 0 -1.840572 0.905694 0.833343 5 6 0 -2.191820 -0.644991 -0.317513 6 6 0 0.223063 -1.482277 0.767031 7 6 0 0.455440 -0.671448 -1.181325 8 6 0 -0.052080 1.286738 -0.893031 9 8 0 0.989771 2.236111 -0.651913 10 8 0 1.217215 -1.698635 -0.541414 11 6 0 1.833117 0.162709 0.584598 12 1 0 -1.978644 0.731587 1.880015 13 1 0 -2.160785 1.845571 0.434601 14 1 0 -2.514271 -0.363136 -1.298065 15 1 0 -2.831940 -1.364728 0.148454 16 1 0 1.124179 0.957127 2.032439 17 1 0 0.592431 -2.435823 1.082020 18 1 0 2.900185 0.199561 0.654659 19 1 0 1.412459 0.139218 1.568160 20 1 0 0.244320 -0.954389 -2.191411 21 1 0 -0.848859 1.617622 -1.525927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5394844 1.5117561 1.1069650 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 366.7511573525 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.830409360854 A.U. after 28 cycles NFock= 27 Conv=0.41D-08 -V/T= 1.0235 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.27766 -1.15622 -1.07204 -0.97187 -0.91450 Alpha occ. eigenvalues -- -0.89022 -0.87608 -0.79121 -0.76472 -0.71955 Alpha occ. eigenvalues -- -0.67124 -0.62719 -0.60995 -0.58765 -0.56353 Alpha occ. eigenvalues -- -0.54713 -0.53573 -0.51682 -0.50692 -0.48941 Alpha occ. eigenvalues -- -0.48583 -0.45315 -0.43889 -0.40357 -0.39452 Alpha occ. eigenvalues -- -0.36996 -0.34374 -0.32509 -0.29217 Alpha virt. eigenvalues -- -0.06937 -0.03289 0.01367 0.02258 0.02438 Alpha virt. eigenvalues -- 0.05591 0.07379 0.09448 0.10939 0.11863 Alpha virt. eigenvalues -- 0.12253 0.12795 0.13169 0.13839 0.15122 Alpha virt. eigenvalues -- 0.15696 0.16482 0.17864 0.19487 0.19580 Alpha virt. eigenvalues -- 0.20231 0.20902 0.21015 0.21681 0.22911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.829808 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.266770 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.419444 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.324333 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.180982 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.858833 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 3.981814 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.672936 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.614052 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.430500 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.144266 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839371 13 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842802 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850615 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853741 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.782151 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826431 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.812612 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.713223 0.000000 0.000000 20 H 0.000000 0.870724 0.000000 21 H 0.000000 0.000000 0.884593 Mulliken charges: 1 1 C 0.170192 2 C -0.266770 3 C -0.419444 4 C -0.324333 5 C -0.180982 6 C 0.141167 7 C 0.018186 8 C 0.327064 9 O -0.614052 10 O -0.430500 11 C -0.144266 12 H 0.160629 13 H 0.157198 14 H 0.149385 15 H 0.146259 16 H 0.217849 17 H 0.173569 18 H 0.187388 19 H 0.286777 20 H 0.129276 21 H 0.115407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.170192 2 C -0.266770 3 C 0.085182 4 C -0.006506 5 C 0.114662 6 C 0.314736 7 C 0.147463 8 C 0.442471 9 O -0.614052 10 O -0.430500 11 C 0.043123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1087 Y= -2.7365 Z= 4.4830 Tot= 5.6598 N-N= 3.667511573525D+02 E-N=-6.592720926643D+02 KE=-3.537623784859D+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 -0.070725154 -0.052672795 -0.115448567 2 6 -0.057837086 -0.016457792 -0.046842297 3 6 -0.089772636 -0.078775363 0.149008494 4 6 0.055320087 0.020091718 0.089736623 5 6 -0.016319494 0.015250603 -0.038128135 6 6 0.101706394 0.011194979 0.086526565 7 6 0.022080790 0.013034460 0.079844065 8 6 0.047692524 -0.045092208 -0.148951715 9 8 -0.046458530 0.078304632 0.142484836 10 8 -0.035756280 0.008704858 -0.046597616 11 6 0.108232791 -0.115108560 0.045170619 12 1 -0.006486429 0.002124916 0.006691270 13 1 -0.007431110 0.000779647 0.003778540 14 1 -0.006566048 -0.008306852 -0.000428093 15 1 -0.010850829 0.003314654 -0.001817188 16 1 -0.131753016 -0.021742434 -0.093836191 17 1 -0.028205693 0.021516540 -0.016008446 18 1 -0.000851354 -0.002041709 0.013080138 19 1 0.143263378 0.196398117 -0.114259071 20 1 0.014272027 -0.021507883 -0.005219166 21 1 0.016445669 -0.009009527 0.011215335 ------------------------------------------------------------------- Cartesian Forces: Max 0.196398117 RMS 0.067789860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.223080077 RMS 0.062998725 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00234 0.00464 0.00730 0.00835 0.01401 Eigenvalues --- 0.01915 0.02203 0.02495 0.02678 0.02742 Eigenvalues --- 0.03026 0.03932 0.04216 0.04329 0.05073 Eigenvalues --- 0.05162 0.05431 0.05930 0.06066 0.06365 Eigenvalues --- 0.06458 0.06853 0.07319 0.07712 0.08442 Eigenvalues --- 0.08754 0.08942 0.09523 0.10011 0.10720 Eigenvalues --- 0.11201 0.11727 0.11981 0.13691 0.15338 Eigenvalues --- 0.15770 0.16000 0.16000 0.16719 0.24973 Eigenvalues --- 0.26360 0.27028 0.27456 0.29272 0.33018 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38222 0.40098 RFO step: Lambda=-7.62199294D-01 EMin= 2.34092763D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.11852150 RMS(Int)= 0.00551702 Iteration 2 RMS(Cart)= 0.00798319 RMS(Int)= 0.00047007 Iteration 3 RMS(Cart)= 0.00004628 RMS(Int)= 0.00046922 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00046922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.02747 0.00000 0.01468 0.01458 2.92475 R2 2.91018 -0.18462 0.00000 -0.09014 -0.09041 2.81977 R3 2.91018 -0.02600 0.00000 -0.01260 -0.01273 2.89745 R4 2.91018 -0.05693 0.00000 -0.02565 -0.02606 2.88412 R5 2.86952 0.01448 0.00000 0.00759 0.00765 2.87717 R6 2.79657 0.00467 0.00000 0.00316 0.00346 2.80003 R7 2.90584 0.10936 0.00000 0.05067 0.05065 2.95649 R8 3.69256 0.08292 0.00000 0.04961 0.04939 3.74195 R9 2.02201 0.09106 0.00000 0.04043 0.04043 2.06244 R10 3.70910 -0.06042 0.00000 -0.03657 -0.03649 3.67261 R11 2.02201 0.00115 0.00000 0.00051 0.00051 2.02252 R12 2.02201 0.00207 0.00000 0.00092 0.00092 2.02293 R13 2.02201 0.00639 0.00000 0.00284 0.00284 2.02485 R14 2.02201 0.00676 0.00000 0.00300 0.00300 2.02501 R15 2.02201 0.00244 0.00000 0.00108 0.00108 2.02309 R16 3.86133 -0.01151 0.00000 -0.00379 -0.00335 3.85797 R17 2.70231 0.05087 0.00000 0.02405 0.02388 2.72618 R18 2.02201 0.00844 0.00000 0.00375 0.00375 2.02575 R19 2.70231 -0.11827 0.00000 -0.04945 -0.04968 2.65263 R20 2.02201 0.00352 0.00000 0.00156 0.00156 2.02357 R21 4.83238 0.13655 0.00000 0.08328 0.08350 4.91588 R22 4.27255 -0.02269 0.00000 -0.01806 -0.01793 4.25462 R23 2.02201 -0.00818 0.00000 -0.00363 -0.00363 2.01838 R24 2.02201 0.07070 0.00000 0.03139 0.03139 2.05340 A1 1.91063 0.03601 0.00000 0.02046 0.02061 1.93124 A2 1.91063 0.00205 0.00000 0.00009 0.00034 1.91098 A3 1.91063 -0.03609 0.00000 -0.01908 -0.01954 1.89109 A4 1.91063 -0.05780 0.00000 -0.03342 -0.03361 1.87702 A5 1.91063 0.02430 0.00000 0.01409 0.01436 1.92499 A6 1.91063 0.03152 0.00000 0.01786 0.01814 1.92877 A7 1.46109 -0.02672 0.00000 -0.01470 -0.01484 1.44625 A8 1.50161 0.00716 0.00000 0.00380 0.00364 1.50525 A9 1.43524 0.04153 0.00000 0.02419 0.02432 1.45956 A10 2.36731 -0.03805 0.00000 -0.02004 -0.01985 2.34745 A11 2.29228 -0.00311 0.00000 -0.00354 -0.00362 2.28866 A12 1.56046 0.04544 0.00000 0.02639 0.02630 1.58676 A13 1.24202 0.02299 0.00000 0.00956 0.00910 1.25112 A14 2.52058 -0.10116 0.00000 -0.05376 -0.05353 2.46706 A15 2.52058 0.07818 0.00000 0.04420 0.04440 2.56498 A16 1.22330 0.00921 0.00000 0.00547 0.00529 1.22859 A17 2.00635 -0.00133 0.00000 -0.00089 -0.00089 2.00546 A18 2.00635 0.00199 0.00000 0.00162 0.00172 2.00807 A19 2.00635 -0.00037 0.00000 -0.00133 -0.00120 2.00515 A20 2.00635 -0.00732 0.00000 -0.00328 -0.00333 2.00302 A21 2.05878 0.00066 0.00000 0.00019 0.00014 2.05892 A22 1.59865 0.01955 0.00000 0.01173 0.01182 1.61047 A23 1.96399 -0.00413 0.00000 -0.00247 -0.00254 1.96146 A24 1.96399 -0.00017 0.00000 0.00023 0.00030 1.96429 A25 1.96399 -0.00431 0.00000 -0.00234 -0.00237 1.96163 A26 1.96399 -0.01375 0.00000 -0.00842 -0.00847 1.95552 A27 1.97793 0.00451 0.00000 0.00237 0.00236 1.98029 A28 1.62547 -0.06353 0.00000 -0.03197 -0.03175 1.59372 A29 2.32886 0.04841 0.00000 0.02508 0.02469 2.35355 A30 2.32886 0.01512 0.00000 0.00689 0.00659 2.33545 A31 1.53650 -0.05908 0.00000 -0.02864 -0.02891 1.50760 A32 1.53999 0.13091 0.00000 0.07374 0.07354 1.61353 A33 1.91145 -0.03479 0.00000 -0.02228 -0.02179 1.88966 A34 2.43036 0.00562 0.00000 0.00579 0.00511 2.43547 A35 1.91516 0.02709 0.00000 0.01371 0.01333 1.92848 A36 1.91516 -0.04482 0.00000 -0.02690 -0.02634 1.88882 A37 1.17081 0.07762 0.00000 0.03994 0.04059 1.21140 A38 2.08164 0.04480 0.00000 0.03213 0.03337 2.11501 A39 1.98210 -0.08817 0.00000 -0.05025 -0.05069 1.93141 A40 2.07038 -0.08068 0.00000 -0.04306 -0.04414 2.02625 A41 1.97997 -0.02527 0.00000 -0.01363 -0.01283 1.96714 A42 2.02301 0.06142 0.00000 0.03016 0.02970 2.05272 A43 1.35258 0.17506 0.00000 0.09588 0.09546 1.44804 A44 1.34551 0.10184 0.00000 0.05631 0.05512 1.40063 A45 1.91437 -0.12415 0.00000 -0.06341 -0.06315 1.85122 A46 1.90988 0.05726 0.00000 0.02919 0.02844 1.93833 A47 1.90988 0.17868 0.00000 0.10199 0.10220 2.01209 A48 1.90988 0.04898 0.00000 0.02591 0.02613 1.93602 A49 1.90988 -0.05765 0.00000 -0.03483 -0.03324 1.87665 A50 1.90989 -0.10325 0.00000 -0.05895 -0.06021 1.84968 D1 2.45899 -0.05943 0.00000 -0.03597 -0.03611 2.42288 D2 0.07192 -0.02442 0.00000 -0.01766 -0.01805 0.05387 D3 -1.49787 -0.06654 0.00000 -0.04216 -0.04249 -1.54036 D4 0.36460 -0.01196 0.00000 -0.00762 -0.00765 0.35694 D5 -2.02248 0.02306 0.00000 0.01068 0.01041 -2.01206 D6 2.69092 -0.01906 0.00000 -0.01382 -0.01403 2.67689 D7 -1.72980 -0.02972 0.00000 -0.01787 -0.01807 -1.74787 D8 2.16631 0.00530 0.00000 0.00044 -0.00001 2.16630 D9 0.59652 -0.03682 0.00000 -0.02406 -0.02445 0.57208 D10 -0.05739 0.02109 0.00000 0.01497 0.01503 -0.04236 D11 3.08420 0.03420 0.00000 0.02313 0.02262 3.10682 D12 2.03700 0.01026 0.00000 0.00714 0.00712 2.04413 D13 -1.10459 0.02338 0.00000 0.01530 0.01471 -1.08988 D14 -2.15179 0.02835 0.00000 0.01717 0.01721 -2.13458 D15 0.98980 0.04147 0.00000 0.02534 0.02480 1.01460 D16 -0.29593 0.00496 0.00000 0.00338 0.00345 -0.29248 D17 1.60735 0.00822 0.00000 0.00409 0.00424 1.61159 D18 -2.19921 0.01026 0.00000 0.00541 0.00561 -2.19360 D19 -2.39033 -0.00501 0.00000 -0.00127 -0.00151 -2.39184 D20 -0.48705 -0.00175 0.00000 -0.00056 -0.00072 -0.48777 D21 1.98958 0.00029 0.00000 0.00076 0.00065 1.99023 D22 1.79846 -0.01868 0.00000 -0.00900 -0.00921 1.78925 D23 -2.58144 -0.01542 0.00000 -0.00829 -0.00842 -2.58986 D24 -0.10482 -0.01338 0.00000 -0.00696 -0.00705 -0.11187 D25 -0.47212 0.02081 0.00000 0.01563 0.01602 -0.45610 D26 -2.41042 0.09191 0.00000 0.05617 0.05583 -2.35459 D27 1.38960 0.04506 0.00000 0.02891 0.02880 1.41840 D28 1.62227 0.05770 0.00000 0.03763 0.03793 1.66020 D29 -0.31603 0.12879 0.00000 0.07818 0.07773 -0.23829 D30 -2.79919 0.08195 0.00000 0.05091 0.05070 -2.74848 D31 -2.56652 0.02110 0.00000 0.01626 0.01669 -2.54983 D32 1.77837 0.09219 0.00000 0.05681 0.05650 1.83487 D33 -0.70479 0.04535 0.00000 0.02955 0.02947 -0.67532 D34 -0.26703 0.00661 0.00000 0.00387 0.00394 -0.26310 D35 1.74440 0.01013 0.00000 0.00625 0.00632 1.75072 D36 -2.27846 0.01264 0.00000 0.00759 0.00764 -2.27082 D37 1.09005 0.00126 0.00000 0.00042 0.00037 1.09042 D38 3.10148 0.00478 0.00000 0.00280 0.00276 3.10424 D39 -0.92138 0.00729 0.00000 0.00415 0.00408 -0.91731 D40 -1.55614 -0.02661 0.00000 -0.01693 -0.01695 -1.57309 D41 0.45530 -0.02309 0.00000 -0.01455 -0.01457 0.44073 D42 2.71562 -0.02059 0.00000 -0.01321 -0.01325 2.70237 D43 -0.05350 0.02362 0.00000 0.01599 0.01551 -0.03799 D44 3.08810 -0.02362 0.00000 -0.01476 -0.01535 3.07274 D45 -1.39446 0.04328 0.00000 0.02723 0.02706 -1.36740 D46 1.74713 -0.00396 0.00000 -0.00351 -0.00381 1.74332 D47 1.38213 0.06212 0.00000 0.03842 0.03814 1.42027 D48 -1.75947 0.01489 0.00000 0.00768 0.00727 -1.75219 D49 -0.41087 0.02441 0.00000 0.01548 0.01577 -0.39511 D50 2.02235 0.02360 0.00000 0.01726 0.01727 2.03961 D51 -2.33522 0.02040 0.00000 0.01344 0.01330 -2.32191 D52 0.88948 0.02804 0.00000 0.01946 0.01957 0.90905 D53 -2.96049 0.02723 0.00000 0.02124 0.02107 -2.93942 D54 -1.03487 0.02403 0.00000 0.01741 0.01711 -1.01776 D55 -1.91325 0.02340 0.00000 0.01526 0.01510 -1.89815 D56 0.51997 0.02259 0.00000 0.01704 0.01660 0.53657 D57 2.44559 0.01940 0.00000 0.01321 0.01264 2.45823 D58 0.05639 -0.02120 0.00000 -0.01499 -0.01498 0.04142 D59 -3.08520 0.02604 0.00000 0.01575 0.01535 -3.06985 D60 -3.08520 -0.03431 0.00000 -0.02316 -0.02367 -3.10887 D61 0.05639 0.01293 0.00000 0.00759 0.00666 0.06305 D62 0.28271 -0.00350 0.00000 -0.00243 -0.00254 0.28017 D63 -1.72872 -0.00718 0.00000 -0.00471 -0.00477 -1.73350 D64 2.29414 0.00242 0.00000 0.00145 0.00138 2.29552 D65 -1.62057 -0.00547 0.00000 -0.00374 -0.00374 -1.62432 D66 2.65118 -0.00914 0.00000 -0.00602 -0.00598 2.64520 D67 0.39086 0.00045 0.00000 0.00015 0.00017 0.39104 D68 2.18599 0.00375 0.00000 0.00213 0.00206 2.18805 D69 0.17456 0.00008 0.00000 -0.00015 -0.00017 0.17438 D70 -2.08576 0.00967 0.00000 0.00601 0.00598 -2.07978 D71 0.44412 -0.02578 0.00000 -0.01678 -0.01684 0.42727 D72 2.39821 0.07781 0.00000 0.04744 0.04639 2.44460 D73 -1.42068 0.04107 0.00000 0.02295 0.02305 -1.39762 D74 -1.03954 -0.15734 0.00000 -0.09595 -0.09574 -1.13528 D75 0.91456 -0.05375 0.00000 -0.03173 -0.03251 0.88205 D76 -2.90433 -0.09049 0.00000 -0.05622 -0.05584 -2.96017 D77 2.36486 -0.08214 0.00000 -0.04983 -0.04983 2.31503 D78 -1.96423 0.02145 0.00000 0.01440 0.01340 -1.95082 D79 0.50007 -0.01529 0.00000 -0.01009 -0.00993 0.49014 D80 -1.69201 -0.14474 0.00000 -0.09655 -0.09753 -1.78954 D81 -0.20964 -0.08346 0.00000 -0.05525 -0.05640 -0.26604 D82 2.66914 -0.15173 0.00000 -0.09745 -0.09790 2.57124 D83 0.72602 0.16446 0.00000 0.10153 0.10103 0.82704 D84 -0.64070 0.08640 0.00000 0.05808 0.05900 -0.58169 D85 -3.08882 0.15828 0.00000 0.10048 0.10131 -2.98751 D86 0.60498 -0.11738 0.00000 -0.07750 -0.07754 0.52744 D87 2.70028 -0.09821 0.00000 -0.06665 -0.06784 2.63244 D88 -1.49033 -0.08066 0.00000 -0.05878 -0.05663 -1.54696 D89 -0.20127 0.11572 0.00000 0.07263 0.07085 -0.13042 D90 -2.29658 0.09150 0.00000 0.05978 0.05966 -2.23692 D91 1.89404 0.22308 0.00000 0.13732 0.13715 2.03119 Item Value Threshold Converged? Maximum Force 0.223080 0.000450 NO RMS Force 0.062999 0.000300 NO Maximum Displacement 0.871894 0.001800 NO RMS Displacement 0.121592 0.001200 NO Predicted change in Energy=-3.739875D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.777890 -0.036224 0.001359 2 6 0 -4.222361 0.677912 1.257071 3 6 0 -4.385895 0.696992 -1.237700 4 6 0 -6.309857 -0.057573 0.060700 5 6 0 -5.594385 0.339198 1.823573 6 6 0 -3.709487 1.708669 0.324351 7 6 0 -2.966526 -0.218159 0.997037 8 6 0 -4.223985 -1.458084 -0.027326 9 8 0 -3.713343 -2.015398 -1.210139 10 8 0 -2.121470 0.927026 0.761182 11 6 0 -2.459067 0.258551 -1.362066 12 1 0 -6.791244 0.765339 -0.425672 13 1 0 -6.753774 -1.026935 -0.035314 14 1 0 -5.571970 -0.523518 2.458660 15 1 0 -6.074585 1.186151 2.271212 16 1 0 -4.470922 0.640821 -2.324327 17 1 0 -3.203308 2.645127 0.438176 18 1 0 -1.531319 0.151229 -1.880292 19 1 0 -2.997199 1.052142 -1.873291 20 1 0 -2.674070 -0.664779 1.926632 21 1 0 -4.790646 -2.097428 0.618277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547713 0.000000 3 C 1.492158 2.500198 0.000000 4 C 1.533264 2.515926 2.440664 0.000000 5 C 2.031765 1.522532 3.310568 1.943463 0.000000 6 C 2.071343 1.481710 1.980157 3.154528 2.770552 7 C 2.074973 1.564506 2.801099 3.475683 2.810596 8 C 1.526211 2.492420 2.477009 2.513969 2.921309 9 O 2.553061 3.687837 2.794663 3.491418 4.276197 10 O 2.926047 2.172948 3.029203 4.359208 3.679043 11 C 2.706060 3.185113 1.979990 4.117375 4.470461 12 H 2.208722 3.072203 2.539639 1.070269 2.583249 13 H 2.210649 3.314335 3.166150 1.070487 2.581853 14 H 2.627993 2.169953 4.069336 2.551821 1.071503 15 H 2.885802 2.171986 3.924719 2.547266 1.071588 16 H 2.441604 3.590204 1.091394 3.091567 4.307925 17 H 3.140026 2.361989 2.828834 4.134939 3.599150 18 H 3.757123 4.166790 2.976472 5.161925 5.501132 19 H 2.805301 3.382341 1.567987 3.993181 4.573890 20 H 2.920242 2.155999 3.846786 4.131506 3.089794 21 H 2.151584 2.904052 3.378944 2.603825 2.834764 6 7 8 9 10 6 C 0.000000 7 C 2.171903 0.000000 8 C 3.227492 2.041552 0.000000 9 O 4.027822 2.942691 1.403710 0.000000 10 O 1.823071 1.442635 3.275830 3.883043 0.000000 11 C 2.551547 2.459702 2.800589 2.601371 2.251447 12 H 3.309023 4.197599 3.419518 4.221535 4.820950 13 H 4.108597 4.007881 2.566279 3.406097 5.090247 14 H 3.606491 3.002986 2.978356 4.374961 4.109922 15 H 3.107568 3.640829 3.962320 5.286321 4.239629 16 H 2.955601 3.745999 3.121312 2.978395 3.888728 17 H 1.070573 2.926909 4.253799 4.969665 2.055865 18 H 3.468499 3.236554 3.643325 3.147158 2.815586 19 H 2.401668 3.139010 3.348704 3.219073 2.779029 20 H 3.045102 1.071983 2.617158 3.569817 2.048775 21 H 3.967578 2.646228 1.070827 2.123775 4.036365 11 12 13 14 15 11 C 0.000000 12 H 4.461101 0.000000 13 H 4.675174 1.834674 0.000000 14 H 4.989964 3.386319 2.805351 0.000000 15 H 5.208946 2.822033 3.267891 1.791851 0.000000 16 H 2.262661 3.000714 3.637636 5.044299 4.897764 17 H 3.080667 4.141633 5.129721 4.442210 3.705788 18 H 1.068079 5.491799 5.662689 5.967298 6.240778 19 H 1.086610 4.070950 4.670393 5.279957 5.163832 20 H 3.422616 4.952746 4.541406 2.949717 3.886924 21 H 3.861173 3.645224 2.329595 2.544537 3.893917 16 17 18 19 20 16 H 0.000000 17 H 3.640811 0.000000 18 H 3.012994 3.793463 0.000000 19 H 1.595143 2.814775 1.720609 0.000000 20 H 4.796239 3.667570 4.057636 4.182300 0.000000 21 H 4.032264 5.004389 4.682148 4.398199 2.871266 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613921 0.342334 0.258514 2 6 0 -0.653490 -1.109003 -0.277650 3 6 0 0.307635 0.446595 1.427444 4 6 0 -2.013048 0.749947 0.735163 5 6 0 -2.143329 -0.820807 -0.401854 6 6 0 0.248758 -1.446067 0.848317 7 6 0 0.561581 -0.637263 -1.142949 8 6 0 -0.145009 1.258360 -0.868579 9 8 0 0.821596 2.251094 -0.643732 10 8 0 1.455346 -1.577617 -0.511987 11 6 0 2.076376 0.308974 0.548253 12 1 0 -2.205275 0.571986 1.772879 13 1 0 -2.395300 1.650711 0.301054 14 1 0 -2.429317 -0.575965 -1.405039 15 1 0 -2.748290 -1.587489 0.039193 16 1 0 0.712093 1.175774 2.131612 17 1 0 0.677951 -2.350733 1.227130 18 1 0 3.134316 0.445831 0.495106 19 1 0 1.843526 0.183770 1.602211 20 1 0 0.398473 -0.956019 -2.153363 21 1 0 -0.957027 1.495904 -1.524985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5598029 1.4086459 1.0612293 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 361.3978121117 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998918 0.007426 0.016935 -0.042682 Ang= 5.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.650586318803 A.U. after 27 cycles NFock= 26 Conv=0.61D-08 -V/T= 1.0186 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 -0.056048594 -0.033678173 -0.102556448 2 6 -0.046423230 -0.026905358 -0.060850392 3 6 0.061071555 0.007938242 0.097595630 4 6 0.049884297 0.018262952 0.087874632 5 6 -0.016334790 0.020083410 -0.033185657 6 6 0.072371189 -0.012986834 0.002359262 7 6 0.005129735 -0.010801854 0.071479211 8 6 0.073106260 -0.046717925 -0.123027042 9 8 -0.051784752 0.068035464 0.126624007 10 8 -0.065987859 0.007136928 -0.087312430 11 6 -0.031477152 0.005591672 0.008081952 12 1 -0.007881239 0.000852334 0.007403519 13 1 -0.007550642 0.000408131 0.003681512 14 1 -0.006329841 -0.008317459 -0.001067342 15 1 -0.011026831 0.002149780 -0.001229450 16 1 -0.019545433 0.006063605 0.016001395 17 1 -0.020515566 0.008624253 -0.011619799 18 1 0.002555496 -0.012598677 0.021828318 19 1 0.048097744 0.036326702 -0.028328363 20 1 0.014334209 -0.017710509 -0.003513141 21 1 0.014355442 -0.011756682 0.009760625 ------------------------------------------------------------------- Cartesian Forces: Max 0.126624007 RMS 0.044467818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134493327 RMS 0.019078707 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.80D-01 DEPred=-3.74D-01 R= 4.81D-01 Trust test= 4.81D-01 RLast= 4.77D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00466 0.00742 0.01058 0.01549 Eigenvalues --- 0.01988 0.02236 0.02589 0.02703 0.02912 Eigenvalues --- 0.03207 0.03964 0.04303 0.04436 0.05156 Eigenvalues --- 0.05415 0.05571 0.06042 0.06117 0.06348 Eigenvalues --- 0.06458 0.06911 0.07390 0.08066 0.08553 Eigenvalues --- 0.08776 0.09008 0.09685 0.09789 0.10659 Eigenvalues --- 0.11150 0.11558 0.12965 0.14016 0.15127 Eigenvalues --- 0.15905 0.15974 0.16322 0.20621 0.26121 Eigenvalues --- 0.26354 0.27480 0.29281 0.32992 0.35857 Eigenvalues --- 0.37027 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37537 Eigenvalues --- 0.39365 1.65892 RFO step: Lambda=-2.34936621D-01 EMin= 2.34706537D-03 Quartic linear search produced a step of 0.38545. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.06126340 RMS(Int)= 0.00267819 Iteration 2 RMS(Cart)= 0.00300162 RMS(Int)= 0.00068906 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00068904 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92475 -0.01011 0.00562 -0.02026 -0.01564 2.90912 R2 2.81977 -0.05081 -0.03485 -0.05300 -0.08794 2.73183 R3 2.89745 -0.00257 -0.00491 -0.00129 -0.00616 2.89129 R4 2.88412 0.00358 -0.01004 0.01130 0.00106 2.88518 R5 2.87717 0.00536 0.00295 0.00509 0.00798 2.88514 R6 2.80003 0.00699 0.00133 0.00541 0.00659 2.80661 R7 2.95649 -0.02108 0.01952 -0.03493 -0.01551 2.94097 R8 3.74195 -0.04300 0.01904 -0.08707 -0.06734 3.67462 R9 2.06244 -0.01472 0.01558 -0.02017 -0.00458 2.05785 R10 3.67261 -0.05765 -0.01406 -0.10812 -0.12225 3.55036 R11 2.02252 0.00084 0.00020 0.00086 0.00105 2.02357 R12 2.02293 0.00243 0.00035 0.00255 0.00291 2.02583 R13 2.02485 0.00593 0.00109 0.00616 0.00726 2.03210 R14 2.02501 0.00613 0.00116 0.00636 0.00751 2.03252 R15 2.02309 -0.00339 0.00042 -0.00380 -0.00338 2.01971 R16 3.85797 -0.00993 -0.00129 -0.01954 -0.02069 3.83729 R17 2.72618 0.00393 0.00920 0.00358 0.01232 2.73851 R18 2.02575 0.00824 0.00144 0.00858 0.01003 2.03578 R19 2.65263 -0.13449 -0.01915 -0.13562 -0.15520 2.49742 R20 2.02357 0.00531 0.00060 0.00561 0.00622 2.02979 R21 4.91588 0.00940 0.03219 0.00432 0.03704 4.95291 R22 4.25462 -0.03270 -0.00691 -0.06802 -0.07458 4.18003 R23 2.01838 -0.00711 -0.00140 -0.00736 -0.00876 2.00962 R24 2.05340 0.01604 0.01210 0.01423 0.02632 2.07972 A1 1.93124 -0.01360 0.00794 -0.03610 -0.02811 1.90313 A2 1.91098 -0.02196 0.00013 -0.04187 -0.04083 1.87014 A3 1.89109 0.00509 -0.00753 0.00860 0.00078 1.89187 A4 1.87702 0.02446 -0.01296 0.05341 0.03945 1.91647 A5 1.92499 -0.01223 0.00553 -0.01882 -0.01420 1.91079 A6 1.92877 0.01802 0.00699 0.03432 0.04118 1.96995 A7 1.44625 0.00495 -0.00572 0.01003 0.00403 1.45028 A8 1.50525 0.00732 0.00140 0.01719 0.01799 1.52324 A9 1.45956 -0.00194 0.00938 -0.00504 0.00478 1.46434 A10 2.34745 0.01454 -0.00765 0.02962 0.02210 2.36955 A11 2.28866 0.00979 -0.00140 0.02220 0.02070 2.30936 A12 1.58676 -0.02065 0.01014 -0.04396 -0.03432 1.55244 A13 1.25112 0.02562 0.00351 0.04341 0.04726 1.29837 A14 2.46706 -0.01924 -0.02063 -0.02577 -0.04655 2.42051 A15 2.56498 -0.00641 0.01711 -0.01769 -0.00083 2.56415 A16 1.22859 0.01883 0.00204 0.03379 0.03564 1.26423 A17 2.00546 -0.00103 -0.00034 0.00139 0.00134 2.00681 A18 2.00807 -0.00230 0.00066 -0.00182 -0.00104 2.00704 A19 2.00515 -0.01091 -0.00046 -0.02119 -0.02183 1.98332 A20 2.00302 -0.00138 -0.00128 -0.00072 -0.00219 2.00083 A21 2.05892 0.00209 0.00006 0.00006 -0.00018 2.05874 A22 1.61047 -0.00214 0.00456 -0.00229 0.00203 1.61250 A23 1.96146 0.00323 -0.00098 0.00607 0.00502 1.96648 A24 1.96429 0.00464 0.00011 0.00988 0.01019 1.97449 A25 1.96163 -0.00397 -0.00091 -0.01058 -0.01149 1.95014 A26 1.95552 -0.00241 -0.00327 -0.00484 -0.00804 1.94748 A27 1.98029 0.00023 0.00091 0.00105 0.00173 1.98202 A28 1.59372 -0.01879 -0.01224 -0.02352 -0.03594 1.55778 A29 2.35355 0.02166 0.00952 0.03107 0.04013 2.39368 A30 2.33545 -0.00320 0.00254 -0.00824 -0.00580 2.32965 A31 1.50760 0.00960 -0.01114 0.01763 0.00605 1.51364 A32 1.61353 -0.01127 0.02835 -0.03267 -0.00404 1.60949 A33 1.88966 0.00840 -0.00840 0.02317 0.01485 1.90451 A34 2.43547 -0.02802 0.00197 -0.05715 -0.05632 2.37915 A35 1.92848 0.00126 0.00514 0.00422 0.00961 1.93809 A36 1.88882 0.02384 -0.01015 0.04922 0.03927 1.92809 A37 1.21140 -0.00726 0.01565 -0.01436 0.00158 1.21298 A38 2.11501 0.00370 0.01286 0.00011 0.01285 2.12786 A39 1.93141 0.00694 -0.01954 0.02247 0.00263 1.93404 A40 2.02625 0.00036 -0.01701 0.00254 -0.01488 2.01136 A41 1.96714 -0.00374 -0.00495 -0.00561 -0.01027 1.95687 A42 2.05272 -0.00217 0.01145 -0.00750 0.00374 2.05646 A43 1.44804 0.03838 0.03680 0.04259 0.07843 1.52647 A44 1.40063 0.03435 0.02124 0.05899 0.07849 1.47912 A45 1.85122 -0.04101 -0.02434 -0.04702 -0.07084 1.78038 A46 1.93833 0.00947 0.01096 -0.00407 0.00447 1.94279 A47 2.01209 0.04746 0.03939 0.08067 0.12031 2.13239 A48 1.93602 -0.00117 0.01007 -0.01874 -0.01012 1.92589 A49 1.87665 0.00365 -0.01281 0.01132 0.00099 1.87763 A50 1.84968 -0.01835 -0.02321 -0.02288 -0.04781 1.80187 D1 2.42288 0.00390 -0.01392 0.00914 -0.00439 2.41849 D2 0.05387 -0.00820 -0.00696 -0.01496 -0.02202 0.03185 D3 -1.54036 0.01331 -0.01638 0.03098 0.01480 -1.52556 D4 0.35694 -0.00431 -0.00295 -0.00866 -0.01179 0.34516 D5 -2.01206 -0.01641 0.00401 -0.03276 -0.02942 -2.04148 D6 2.67689 0.00511 -0.00541 0.01318 0.00741 2.68430 D7 -1.74787 -0.01626 -0.00697 -0.03072 -0.03787 -1.78574 D8 2.16630 -0.02837 0.00000 -0.05482 -0.05550 2.11080 D9 0.57208 -0.00685 -0.00942 -0.00888 -0.01867 0.55340 D10 -0.04236 0.00619 0.00579 0.01125 0.01714 -0.02522 D11 3.10682 0.00873 0.00872 0.01783 0.02601 3.13283 D12 2.04413 -0.01334 0.00275 -0.02772 -0.02520 2.01893 D13 -1.08988 -0.01081 0.00567 -0.02114 -0.01632 -1.10620 D14 -2.13458 0.01650 0.00663 0.03592 0.04222 -2.09236 D15 1.01460 0.01903 0.00956 0.04250 0.05110 1.06570 D16 -0.29248 0.00003 0.00133 0.00084 0.00212 -0.29037 D17 1.61159 -0.00507 0.00163 -0.01083 -0.00917 1.60241 D18 -2.19360 -0.00593 0.00216 -0.01131 -0.00907 -2.20267 D19 -2.39184 0.01446 -0.00058 0.03660 0.03679 -2.35505 D20 -0.48777 0.00936 -0.00028 0.02492 0.02550 -0.46227 D21 1.99023 0.00851 0.00025 0.02445 0.02561 2.01584 D22 1.78925 0.00362 -0.00355 0.00630 0.00169 1.79094 D23 -2.58986 -0.00148 -0.00325 -0.00538 -0.00960 -2.59946 D24 -0.11187 -0.00233 -0.00272 -0.00585 -0.00949 -0.12136 D25 -0.45610 0.00622 0.00618 0.00770 0.01424 -0.44186 D26 -2.35459 0.01021 0.02152 0.01206 0.03359 -2.32101 D27 1.41840 -0.00184 0.01110 -0.00866 0.00262 1.42102 D28 1.66020 -0.01477 0.01462 -0.04276 -0.02793 1.63227 D29 -0.23829 -0.01077 0.02996 -0.03841 -0.00859 -0.24688 D30 -2.74848 -0.02282 0.01954 -0.05913 -0.03955 -2.78804 D31 -2.54983 0.01913 0.00643 0.03305 0.03928 -2.51055 D32 1.83487 0.02313 0.02178 0.03741 0.05862 1.89349 D33 -0.67532 0.01108 0.01136 0.01668 0.02766 -0.64766 D34 -0.26310 -0.00295 0.00152 -0.00552 -0.00357 -0.26666 D35 1.75072 -0.00758 0.00244 -0.01687 -0.01413 1.73659 D36 -2.27082 -0.00036 0.00295 -0.00141 0.00194 -2.26888 D37 1.09042 0.00772 0.00014 0.01945 0.01946 1.10989 D38 3.10424 0.00308 0.00106 0.00810 0.00889 3.11313 D39 -0.91731 0.01031 0.00157 0.02356 0.02497 -0.89234 D40 -1.57309 -0.00136 -0.00653 0.00007 -0.00652 -1.57960 D41 0.44073 -0.00599 -0.00562 -0.01128 -0.01708 0.42364 D42 2.70237 0.00123 -0.00511 0.00418 -0.00101 2.70136 D43 -0.03799 0.00585 0.00598 0.00987 0.01561 -0.02238 D44 3.07274 -0.00521 -0.00592 -0.01316 -0.02000 3.05274 D45 -1.36740 -0.00428 0.01043 -0.01303 -0.00250 -1.36990 D46 1.74332 -0.01534 -0.00147 -0.03607 -0.03811 1.70522 D47 1.42027 0.00547 0.01470 0.00821 0.02244 1.44270 D48 -1.75219 -0.00559 0.00280 -0.01483 -0.01317 -1.76536 D49 -0.39511 0.00380 0.00608 0.00366 0.01007 -0.38504 D50 2.03961 -0.02382 0.00666 -0.05220 -0.04621 1.99341 D51 -2.32191 -0.00115 0.00513 -0.00787 -0.00310 -2.32501 D52 0.90905 0.00531 0.00754 0.00486 0.01285 0.92190 D53 -2.93942 -0.02231 0.00812 -0.05101 -0.04343 -2.98284 D54 -1.01776 0.00036 0.00659 -0.00667 -0.00031 -1.01807 D55 -1.89815 -0.00585 0.00582 -0.01849 -0.01181 -1.90996 D56 0.53657 -0.03347 0.00640 -0.07435 -0.06809 0.46848 D57 2.45823 -0.01080 0.00487 -0.03002 -0.02497 2.43325 D58 0.04142 -0.00611 -0.00577 -0.01082 -0.01670 0.02472 D59 -3.06985 0.00401 0.00592 0.01063 0.01527 -3.05458 D60 -3.10887 -0.00913 -0.00912 -0.01841 -0.02792 -3.13678 D61 0.06305 0.00099 0.00257 0.00305 0.00405 0.06710 D62 0.28017 0.00066 -0.00098 0.00093 -0.00045 0.27972 D63 -1.73350 -0.00096 -0.00184 -0.00217 -0.00422 -1.73772 D64 2.29552 0.00421 0.00053 0.00962 0.00982 2.30534 D65 -1.62432 -0.00747 -0.00144 -0.01763 -0.01901 -1.64333 D66 2.64520 -0.00908 -0.00231 -0.02074 -0.02278 2.62242 D67 0.39104 -0.00391 0.00007 -0.00894 -0.00874 0.38230 D68 2.18805 0.00522 0.00080 0.01133 0.01194 2.19999 D69 0.17438 0.00361 -0.00007 0.00823 0.00817 0.18256 D70 -2.07978 0.00878 0.00231 0.02002 0.02221 -2.05757 D71 0.42727 -0.00515 -0.00649 -0.00673 -0.01354 0.41373 D72 2.44460 -0.00367 0.01788 -0.01228 0.00417 2.44878 D73 -1.39762 -0.01152 0.00889 -0.02865 -0.01986 -1.41749 D74 -1.13528 -0.00106 -0.03690 0.01882 -0.01798 -1.15326 D75 0.88205 0.00041 -0.01253 0.01327 -0.00026 0.88179 D76 -2.96017 -0.00744 -0.02152 -0.00309 -0.02430 -2.98447 D77 2.31503 0.00748 -0.01921 0.02484 0.00529 2.32033 D78 -1.95082 0.00896 0.00517 0.01929 0.02301 -1.92782 D79 0.49014 0.00110 -0.00383 0.00293 -0.00103 0.48911 D80 -1.78954 -0.00910 -0.03759 -0.01112 -0.05038 -1.83992 D81 -0.26604 -0.00715 -0.02174 -0.02151 -0.04533 -0.31137 D82 2.57124 -0.01789 -0.03774 -0.03204 -0.07170 2.49954 D83 0.82704 -0.00995 0.03894 -0.02509 0.01370 0.84074 D84 -0.58169 -0.00264 0.02274 -0.00876 0.01486 -0.56683 D85 -2.98751 0.00618 0.03905 0.00738 0.04666 -2.94085 D86 0.52744 -0.01477 -0.02989 -0.02333 -0.05260 0.47484 D87 2.63244 -0.03619 -0.02615 -0.07734 -0.10368 2.52876 D88 -1.54696 -0.01868 -0.02183 -0.05222 -0.07106 -1.61802 D89 -0.13042 0.02685 0.02731 0.04139 0.06757 -0.06285 D90 -2.23692 0.04131 0.02300 0.08579 0.10808 -2.12885 D91 2.03119 0.06176 0.05287 0.11660 0.16933 2.20052 Item Value Threshold Converged? Maximum Force 0.134493 0.000450 NO RMS Force 0.019079 0.000300 NO Maximum Displacement 0.433712 0.001800 NO RMS Displacement 0.060341 0.001200 NO Predicted change in Energy=-8.063440D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.811098 -0.052971 0.000026 2 6 0 -4.255575 0.659524 1.246467 3 6 0 -4.413901 0.682099 -1.179690 4 6 0 -6.336221 -0.052387 0.122167 5 6 0 -5.631209 0.330253 1.821085 6 6 0 -3.704842 1.687132 0.326402 7 6 0 -2.995218 -0.213598 0.979605 8 6 0 -4.220693 -1.459932 -0.053940 9 8 0 -3.708591 -1.960653 -1.164617 10 8 0 -2.184965 0.948883 0.675997 11 6 0 -2.378282 0.282622 -1.424378 12 1 0 -6.826363 0.781614 -0.337041 13 1 0 -6.797864 -1.016126 0.036553 14 1 0 -5.619147 -0.540128 2.452475 15 1 0 -6.116401 1.179412 2.268696 16 1 0 -4.526529 0.616386 -2.260822 17 1 0 -3.194638 2.622404 0.411582 18 1 0 -1.417789 0.115460 -1.849142 19 1 0 -2.767688 1.130762 -2.007653 20 1 0 -2.675885 -0.664301 1.904508 21 1 0 -4.760404 -2.125395 0.593822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539438 0.000000 3 C 1.445622 2.431422 0.000000 4 C 1.530006 2.469808 2.435080 0.000000 5 C 2.033641 1.526752 3.257343 1.878771 0.000000 6 C 2.087651 1.485195 1.944523 3.160980 2.790356 7 C 2.069492 1.556297 2.734500 3.453041 2.819984 8 C 1.526771 2.486839 2.427537 2.547087 2.951277 9 O 2.492221 3.602478 2.735293 3.493097 4.226006 10 O 2.890886 2.167162 2.912542 4.306065 3.683819 11 C 2.839039 3.286289 2.088827 4.262547 4.595305 12 H 2.207134 3.021813 2.557329 1.070826 2.507914 13 H 2.208221 3.276420 3.169621 1.072025 2.521582 14 H 2.627693 2.180126 4.017347 2.486448 1.075342 15 H 2.893000 2.185843 3.877782 2.484600 1.075565 16 H 2.374964 3.518005 1.088968 3.066085 4.238415 17 H 3.152769 2.382335 2.789898 4.136159 3.630087 18 H 3.868119 4.234600 3.121847 5.301434 5.591924 19 H 3.099601 3.609040 1.896533 4.320926 4.847659 20 H 2.925732 2.163551 3.787580 4.116945 3.119300 21 H 2.156410 2.904578 3.338777 2.646323 2.880049 6 7 8 9 10 6 C 0.000000 7 C 2.131436 0.000000 8 C 3.211663 2.030604 0.000000 9 O 3.940748 2.856360 1.321580 0.000000 10 O 1.725472 1.449155 3.237188 3.764930 0.000000 11 C 2.607229 2.531003 2.882546 2.620969 2.211979 12 H 3.317230 4.171532 3.448795 4.233841 4.753609 13 H 4.118058 3.999190 2.616670 3.446527 5.054601 14 H 3.625664 3.026710 3.013939 4.330297 4.143264 15 H 3.137818 3.652947 3.994307 5.238817 4.248061 16 H 2.918116 3.678880 3.045482 2.917502 3.770728 17 H 1.068783 2.899194 4.234969 4.873701 1.972315 18 H 3.526153 3.255514 3.682510 3.166480 2.767577 19 H 2.575969 3.283715 3.555265 3.339589 2.752204 20 H 3.013040 1.077289 2.618202 3.488057 2.086289 21 H 3.964983 2.630528 1.074116 2.055616 4.011337 11 12 13 14 15 11 C 0.000000 12 H 4.606161 0.000000 13 H 4.832574 1.836370 0.000000 14 H 5.119581 3.314479 2.729950 0.000000 15 H 5.330719 2.729864 3.204254 1.799404 0.000000 16 H 2.329379 3.002910 3.619667 4.974587 4.833346 17 H 3.084115 4.139851 5.134470 4.477176 3.750707 18 H 1.063445 5.655341 5.812189 6.048563 6.337629 19 H 1.100541 4.402918 5.003022 5.551165 5.431704 20 H 3.473717 4.933729 4.539135 2.996411 3.920340 21 H 3.942865 3.685838 2.385849 2.589421 3.945337 16 17 18 19 20 16 H 0.000000 17 H 3.597191 0.000000 18 H 3.175637 3.814817 0.000000 19 H 1.849919 2.874017 1.696523 0.000000 20 H 4.734450 3.646966 4.034938 4.305308 0.000000 21 H 3.964979 5.002643 4.707715 4.619648 2.863199 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628753 0.355603 0.275433 2 6 0 -0.680562 -1.068770 -0.306242 3 6 0 0.291887 0.376783 1.389793 4 6 0 -2.038983 0.696037 0.761513 5 6 0 -2.177652 -0.781438 -0.390709 6 6 0 0.268182 -1.464696 0.765641 7 6 0 0.528701 -0.585930 -1.158656 8 6 0 -0.131688 1.303056 -0.813736 9 8 0 0.813717 2.197417 -0.583734 10 8 0 1.430270 -1.515930 -0.508793 11 6 0 2.196875 0.274964 0.538998 12 1 0 -2.232916 0.459809 1.787795 13 1 0 -2.445235 1.607664 0.370190 14 1 0 -2.488513 -0.488912 -1.377702 15 1 0 -2.782337 -1.561343 0.037012 16 1 0 0.685066 1.090241 2.112453 17 1 0 0.716703 -2.367437 1.120865 18 1 0 3.238313 0.391653 0.358151 19 1 0 2.149789 0.073305 1.619880 20 1 0 0.371625 -0.869083 -2.186131 21 1 0 -0.932447 1.578548 -1.474505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6315923 1.3847774 1.0589884 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 362.2722502387 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.015807 -0.005708 0.002278 Ang= -1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.558819545671 A.U. after 22 cycles NFock= 21 Conv=0.50D-08 -V/T= 1.0159 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 -0.060223434 -0.030553610 -0.081860434 2 6 -0.045045254 -0.028329822 -0.046362473 3 6 0.089267985 0.029703218 0.059086003 4 6 0.046101788 0.014316763 0.086436301 5 6 -0.018470534 0.019232220 -0.032730835 6 6 0.069916293 -0.013661581 -0.015035781 7 6 0.006335956 -0.023088222 0.075537467 8 6 0.059861312 -0.038333160 -0.082891851 9 8 -0.034502078 0.041722471 0.080950571 10 8 -0.058664443 0.001330167 -0.086022501 11 6 -0.047672328 0.032270535 0.004322215 12 1 -0.007584195 0.000342552 0.005067311 13 1 -0.007282502 0.000611035 0.002908891 14 1 -0.004735437 -0.005828972 -0.000528068 15 1 -0.008293745 0.000983273 -0.000443082 16 1 -0.009657543 0.009281526 0.016876896 17 1 -0.024084644 0.013472325 -0.009950497 18 1 0.002856784 -0.018365711 0.021955755 19 1 0.026192262 0.014644369 -0.004313011 20 1 0.014682797 -0.011419434 -0.006132005 21 1 0.011000958 -0.008329944 0.013129129 ------------------------------------------------------------------- Cartesian Forces: Max 0.089267985 RMS 0.038093958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092037083 RMS 0.016156932 Search for a local minimum. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.18D-02 DEPred=-8.06D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 5.0454D-01 1.4654D+00 Trust test= 1.14D+00 RLast= 4.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Linear search step of 0.652 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.88767. Iteration 1 RMS(Cart)= 0.10444254 RMS(Int)= 0.01374506 Iteration 2 RMS(Cart)= 0.01536219 RMS(Int)= 0.00306895 Iteration 3 RMS(Cart)= 0.00042486 RMS(Int)= 0.00304218 Iteration 4 RMS(Cart)= 0.00000195 RMS(Int)= 0.00304217 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00304217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90912 -0.01217 -0.02952 0.00000 -0.03515 2.87396 R2 2.73183 0.00013 -0.16600 0.00000 -0.16549 2.56634 R3 2.89129 0.00247 -0.01162 0.00000 -0.01132 2.87997 R4 2.88518 0.01450 0.00200 0.00000 0.00191 2.88709 R5 2.88514 0.00359 0.01505 0.00000 0.01471 2.89985 R6 2.80661 0.02437 0.01243 0.00000 0.01073 2.81735 R7 2.94097 -0.02810 -0.02929 0.00000 -0.02965 2.91132 R8 3.67462 -0.04572 -0.12711 0.00000 -0.12240 3.55221 R9 2.05785 -0.01632 -0.00865 0.00000 -0.00865 2.04920 R10 3.55036 -0.05376 -0.23077 0.00000 -0.23086 3.31950 R11 2.02357 0.00157 0.00199 0.00000 0.00199 2.02556 R12 2.02583 0.00235 0.00548 0.00000 0.00548 2.03132 R13 2.03210 0.00435 0.01370 0.00000 0.01370 2.04580 R14 2.03252 0.00433 0.01418 0.00000 0.01418 2.04671 R15 2.01971 -0.00050 -0.00639 0.00000 -0.00639 2.01332 R16 3.83729 -0.00480 -0.03905 0.00000 -0.03913 3.79816 R17 2.73851 -0.00219 0.02326 0.00000 0.02152 2.76002 R18 2.03578 0.00387 0.01893 0.00000 0.01893 2.05471 R19 2.49742 -0.09204 -0.29297 0.00000 -0.29439 2.20304 R20 2.02979 0.00755 0.01173 0.00000 0.01173 2.04152 R21 4.95291 -0.00429 0.06991 0.00000 0.07165 5.02457 R22 4.18003 -0.04191 -0.14079 0.00000 -0.13976 4.04027 R23 2.00962 -0.00330 -0.01653 0.00000 -0.01653 1.99309 R24 2.07972 0.00430 0.04969 0.00000 0.04969 2.12941 A1 1.90313 -0.01670 -0.05306 0.00000 -0.05306 1.85008 A2 1.87014 -0.02272 -0.07708 0.00000 -0.07242 1.79773 A3 1.89187 0.00866 0.00146 0.00000 0.00071 1.89258 A4 1.91647 0.03120 0.07447 0.00000 0.06920 1.98567 A5 1.91079 -0.01608 -0.02680 0.00000 -0.03202 1.87877 A6 1.96995 0.01419 0.07774 0.00000 0.07604 2.04599 A7 1.45028 0.00758 0.00760 0.00000 0.00614 1.45642 A8 1.52324 0.00364 0.03396 0.00000 0.03103 1.55426 A9 1.46434 -0.00503 0.00902 0.00000 0.01137 1.47571 A10 2.36955 0.01566 0.04171 0.00000 0.04188 2.41143 A11 2.30936 0.00962 0.03907 0.00000 0.03874 2.34810 A12 1.55244 -0.02282 -0.06479 0.00000 -0.06706 1.48538 A13 1.29837 0.02018 0.08920 0.00000 0.09182 1.39019 A14 2.42051 -0.00906 -0.08787 0.00000 -0.08894 2.33156 A15 2.56415 -0.01121 -0.00157 0.00000 -0.00335 2.56080 A16 1.26423 0.01845 0.06728 0.00000 0.06647 1.33070 A17 2.00681 -0.00130 0.00254 0.00000 0.00409 2.01090 A18 2.00704 -0.00196 -0.00196 0.00000 -0.00141 2.00563 A19 1.98332 -0.01124 -0.04121 0.00000 -0.04240 1.94092 A20 2.00083 -0.00018 -0.00414 0.00000 -0.00494 1.99589 A21 2.05874 0.00140 -0.00034 0.00000 -0.00190 2.05684 A22 1.61250 -0.00320 0.00384 0.00000 0.00246 1.61497 A23 1.96648 0.00238 0.00948 0.00000 0.00915 1.97563 A24 1.97449 0.00443 0.01924 0.00000 0.02017 1.99466 A25 1.95014 -0.00268 -0.02169 0.00000 -0.02156 1.92858 A26 1.94748 -0.00093 -0.01518 0.00000 -0.01475 1.93273 A27 1.98202 -0.00055 0.00326 0.00000 0.00204 1.98406 A28 1.55778 -0.00700 -0.06784 0.00000 -0.06919 1.48859 A29 2.39368 0.01376 0.07576 0.00000 0.07333 2.46701 A30 2.32965 -0.00725 -0.01095 0.00000 -0.01005 2.31959 A31 1.51364 0.01524 0.01141 0.00000 0.00927 1.52291 A32 1.60949 -0.03080 -0.00762 0.00000 -0.00536 1.60413 A33 1.90451 0.01727 0.02804 0.00000 0.02734 1.93185 A34 2.37915 -0.02804 -0.10631 0.00000 -0.11070 2.26846 A35 1.93809 0.00021 0.01814 0.00000 0.02038 1.95848 A36 1.92809 0.02687 0.07413 0.00000 0.07340 2.00149 A37 1.21298 -0.01515 0.00299 0.00000 0.00323 1.21621 A38 2.12786 -0.00923 0.02426 0.00000 0.02108 2.14894 A39 1.93404 0.01775 0.00496 0.00000 0.00427 1.93831 A40 2.01136 0.01051 -0.02809 0.00000 -0.02802 1.98335 A41 1.95687 -0.00402 -0.01939 0.00000 -0.01965 1.93722 A42 2.05646 -0.00374 0.00707 0.00000 0.00707 2.06353 A43 1.52647 0.00820 0.14804 0.00000 0.14295 1.66942 A44 1.47912 0.02027 0.14816 0.00000 0.14009 1.61921 A45 1.78038 -0.01621 -0.13372 0.00000 -0.13116 1.64922 A46 1.94279 -0.00710 0.00843 0.00000 -0.00321 1.93958 A47 2.13239 0.02886 0.22710 0.00000 0.22687 2.35926 A48 1.92589 -0.01142 -0.01911 0.00000 -0.02721 1.89868 A49 1.87763 0.00191 0.00187 0.00000 0.01083 1.88847 A50 1.80187 0.00084 -0.09025 0.00000 -0.09706 1.70481 D1 2.41849 0.01030 -0.00829 0.00000 -0.00600 2.41248 D2 0.03185 -0.00345 -0.04157 0.00000 -0.04120 -0.00936 D3 -1.52556 0.01968 0.02794 0.00000 0.02964 -1.49592 D4 0.34516 -0.00493 -0.02225 0.00000 -0.02312 0.32204 D5 -2.04148 -0.01868 -0.05553 0.00000 -0.05832 -2.09980 D6 2.68430 0.00445 0.01398 0.00000 0.01253 2.69682 D7 -1.78574 -0.01359 -0.07148 0.00000 -0.07187 -1.85761 D8 2.11080 -0.02734 -0.10477 0.00000 -0.10707 2.00373 D9 0.55340 -0.00421 -0.03525 0.00000 -0.03623 0.51717 D10 -0.02522 0.00234 0.03235 0.00000 0.03277 0.00754 D11 3.13283 0.00652 0.04910 0.00000 0.04736 -3.10300 D12 2.01893 -0.01695 -0.04756 0.00000 -0.04857 1.97036 D13 -1.10620 -0.01276 -0.03081 0.00000 -0.03397 -1.14018 D14 -2.09236 0.01109 0.07970 0.00000 0.07743 -2.01493 D15 1.06570 0.01527 0.09645 0.00000 0.09202 1.15772 D16 -0.29037 0.00067 0.00400 0.00000 0.00366 -0.28671 D17 1.60241 -0.00455 -0.01732 0.00000 -0.01746 1.58496 D18 -2.20267 -0.00651 -0.01712 0.00000 -0.01714 -2.21981 D19 -2.35505 0.01670 0.06945 0.00000 0.07417 -2.28088 D20 -0.46227 0.01148 0.04814 0.00000 0.05305 -0.40922 D21 2.01584 0.00952 0.04834 0.00000 0.05336 2.06920 D22 1.79094 0.00483 0.00319 0.00000 -0.00183 1.78911 D23 -2.59946 -0.00039 -0.01812 0.00000 -0.02295 -2.62241 D24 -0.12136 -0.00235 -0.01792 0.00000 -0.02264 -0.14400 D25 -0.44186 0.00473 0.02689 0.00000 0.02784 -0.41402 D26 -2.32101 -0.00151 0.06340 0.00000 0.06391 -2.25710 D27 1.42102 -0.00893 0.00494 0.00000 0.00586 1.42689 D28 1.63227 -0.01957 -0.05272 0.00000 -0.05198 1.58029 D29 -0.24688 -0.02581 -0.01621 0.00000 -0.01591 -0.26279 D30 -2.78804 -0.03323 -0.07467 0.00000 -0.07395 -2.86199 D31 -2.51055 0.01865 0.07415 0.00000 0.07209 -2.43845 D32 1.89349 0.01241 0.11066 0.00000 0.10817 2.00166 D33 -0.64766 0.00499 0.05221 0.00000 0.05012 -0.59754 D34 -0.26666 -0.00250 -0.00673 0.00000 -0.00446 -0.27112 D35 1.73659 -0.00643 -0.02668 0.00000 -0.02506 1.71152 D36 -2.26888 -0.00097 0.00366 0.00000 0.00585 -2.26304 D37 1.10989 0.00587 0.03674 0.00000 0.03591 1.14579 D38 3.11313 0.00194 0.01679 0.00000 0.01531 3.12844 D39 -0.89234 0.00740 0.04713 0.00000 0.04622 -0.84612 D40 -1.57960 0.00068 -0.01230 0.00000 -0.01263 -1.59223 D41 0.42364 -0.00325 -0.03225 0.00000 -0.03323 0.39041 D42 2.70136 0.00221 -0.00191 0.00000 -0.00232 2.69904 D43 -0.02238 0.00201 0.02946 0.00000 0.02890 0.00652 D44 3.05274 -0.00652 -0.03775 0.00000 -0.04159 3.01115 D45 -1.36990 -0.00852 -0.00472 0.00000 -0.00362 -1.37352 D46 1.70522 -0.01705 -0.07193 0.00000 -0.07411 1.63111 D47 1.44270 -0.00202 0.04235 0.00000 0.04059 1.48329 D48 -1.76536 -0.01056 -0.02486 0.00000 -0.02990 -1.79526 D49 -0.38504 0.00174 0.01900 0.00000 0.02004 -0.36500 D50 1.99341 -0.02510 -0.08723 0.00000 -0.09060 1.90280 D51 -2.32501 -0.00507 -0.00585 0.00000 -0.00758 -2.33259 D52 0.92190 0.00402 0.02426 0.00000 0.02639 0.94829 D53 -2.98284 -0.02282 -0.08197 0.00000 -0.08425 -3.06710 D54 -1.01807 -0.00279 -0.00059 0.00000 -0.00123 -1.01930 D55 -1.90996 -0.00441 -0.02229 0.00000 -0.01733 -1.92729 D56 0.46848 -0.03125 -0.12853 0.00000 -0.12798 0.34051 D57 2.43325 -0.01122 -0.04714 0.00000 -0.04495 2.38830 D58 0.02472 -0.00246 -0.03152 0.00000 -0.03214 -0.00742 D59 -3.05458 0.00418 0.02883 0.00000 0.02225 -3.03233 D60 -3.13678 -0.00739 -0.05270 0.00000 -0.05323 3.09317 D61 0.06710 -0.00075 0.00765 0.00000 0.00116 0.06826 D62 0.27972 -0.00023 -0.00086 0.00000 -0.00284 0.27688 D63 -1.73772 -0.00074 -0.00796 0.00000 -0.00894 -1.74666 D64 2.30534 0.00296 0.01853 0.00000 0.01688 2.32222 D65 -1.64333 -0.00723 -0.03589 0.00000 -0.03551 -1.67883 D66 2.62242 -0.00774 -0.04299 0.00000 -0.04161 2.58082 D67 0.38230 -0.00404 -0.01650 0.00000 -0.01579 0.36651 D68 2.19999 0.00450 0.02253 0.00000 0.02157 2.22156 D69 0.18256 0.00399 0.01543 0.00000 0.01547 0.19803 D70 -2.05757 0.00769 0.04193 0.00000 0.04129 -2.01628 D71 0.41373 -0.00368 -0.02556 0.00000 -0.02698 0.38675 D72 2.44878 -0.02109 0.00788 0.00000 0.00266 2.45144 D73 -1.41749 -0.01972 -0.03750 0.00000 -0.03818 -1.45567 D74 -1.15326 0.02328 -0.03393 0.00000 -0.03415 -1.18741 D75 0.88179 0.00586 -0.00049 0.00000 -0.00451 0.87728 D76 -2.98447 0.00723 -0.04587 0.00000 -0.04535 -3.02983 D77 2.32033 0.02079 0.00999 0.00000 0.00811 2.32844 D78 -1.92782 0.00338 0.04343 0.00000 0.03775 -1.89006 D79 0.48911 0.00475 -0.00194 0.00000 -0.00309 0.48602 D80 -1.83992 0.01528 -0.09510 0.00000 -0.10149 -1.94141 D81 -0.31137 0.00528 -0.08556 0.00000 -0.09379 -0.40516 D82 2.49954 0.00434 -0.13535 0.00000 -0.14477 2.35477 D83 0.84074 -0.02907 0.02586 0.00000 0.02547 0.86621 D84 -0.56683 -0.01269 0.02806 0.00000 0.02999 -0.53684 D85 -2.94085 -0.01451 0.08808 0.00000 0.08698 -2.85387 D86 0.47484 0.00333 -0.09929 0.00000 -0.09599 0.37885 D87 2.52876 -0.02204 -0.19572 0.00000 -0.19289 2.33587 D88 -1.61802 -0.00299 -0.13413 0.00000 -0.12491 -1.74292 D89 -0.06285 0.00810 0.12756 0.00000 0.12567 0.06282 D90 -2.12885 0.03003 0.20402 0.00000 0.19987 -1.92898 D91 2.20052 0.03364 0.31965 0.00000 0.31944 2.51996 Item Value Threshold Converged? Maximum Force 0.092037 0.000450 NO RMS Force 0.016157 0.000300 NO Maximum Displacement 0.815866 0.001800 NO RMS Displacement 0.106533 0.001200 NO Predicted change in Energy=-6.762010D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.870063 -0.079606 -0.004688 2 6 0 -4.313303 0.627836 1.221072 3 6 0 -4.467267 0.652954 -1.074924 4 6 0 -6.375030 -0.043880 0.232845 5 6 0 -5.694264 0.314101 1.812107 6 6 0 -3.694275 1.644037 0.322825 7 6 0 -3.044470 -0.199850 0.940963 8 6 0 -4.211494 -1.454128 -0.110004 9 8 0 -3.712750 -1.848406 -1.087184 10 8 0 -2.309014 0.984426 0.505328 11 6 0 -2.245308 0.324731 -1.527374 12 1 0 -6.881350 0.809024 -0.173501 13 1 0 -6.866490 -0.997666 0.167812 14 1 0 -5.699888 -0.570149 2.436665 15 1 0 -6.191188 1.165983 2.259774 16 1 0 -4.636436 0.571684 -2.142948 17 1 0 -3.174521 2.573610 0.351658 18 1 0 -1.251307 0.069430 -1.770623 19 1 0 -2.335950 1.228819 -2.193835 20 1 0 -2.672414 -0.654127 1.856080 21 1 0 -4.696522 -2.167762 0.540054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520837 0.000000 3 C 1.358048 2.301290 0.000000 4 C 1.524015 2.382962 2.415657 0.000000 5 C 2.033484 1.534537 3.155201 1.756605 0.000000 6 C 2.112034 1.490875 1.879751 3.169165 2.826065 7 C 2.059491 1.540604 2.610637 3.408575 2.836273 8 C 1.527781 2.473196 2.331584 2.605231 3.003290 9 O 2.374832 3.438093 2.612709 3.476568 4.124163 10 O 2.819797 2.157921 2.695390 4.202873 3.690112 11 C 3.061274 3.452887 2.291187 4.504314 4.800785 12 H 2.205320 2.927888 2.581612 1.071878 2.365747 13 H 2.204157 3.204742 3.166261 1.074927 2.408018 14 H 2.624776 2.198966 3.917474 2.364233 1.082591 15 H 2.902525 2.212455 3.788841 2.367701 1.083071 16 H 2.247424 3.379970 1.084388 3.007660 4.102171 17 H 3.168817 2.416350 2.719421 4.136258 3.686109 18 H 4.029408 4.317160 3.341690 5.502658 5.712764 19 H 3.595284 3.991578 2.475094 4.880850 5.306840 20 H 2.936357 2.176966 3.677056 4.088600 3.173480 21 H 2.165007 2.902759 3.258398 2.724452 2.961968 6 7 8 9 10 6 C 0.000000 7 C 2.050428 0.000000 8 C 3.170722 2.009898 0.000000 9 O 3.766381 2.697724 1.165797 0.000000 10 O 1.545103 1.460542 3.153507 3.539987 0.000000 11 C 2.695052 2.646985 3.006519 2.658886 2.138021 12 H 3.331821 4.120862 3.500574 4.235183 4.625779 13 H 4.131049 3.980214 2.708236 3.499264 4.981284 14 H 3.659703 3.070096 3.079328 4.242661 4.200571 15 H 3.196073 3.675132 4.049694 5.141141 4.264073 16 H 2.849148 3.555295 2.901266 2.797260 3.549735 17 H 1.065403 2.838357 4.184629 4.681259 1.816101 18 H 3.581899 3.262000 3.720428 3.194351 2.671313 19 H 2.889815 3.517108 3.880491 3.548177 2.710339 20 H 2.945611 1.087305 2.621880 3.342365 2.154401 21 H 3.947341 2.600516 1.080325 1.928134 3.954452 11 12 13 14 15 11 C 0.000000 12 H 4.853905 0.000000 13 H 5.096833 1.838706 0.000000 14 H 5.333717 3.179770 2.586779 0.000000 15 H 5.533549 2.554324 3.084431 1.812960 0.000000 16 H 2.481412 2.995779 3.574298 4.838137 4.706847 17 H 3.074354 4.138858 5.139888 4.539599 3.837004 18 H 1.054697 5.898744 6.035437 6.156314 6.469076 19 H 1.126837 4.991857 5.573185 5.999491 5.890793 20 H 3.548005 4.896443 4.534152 3.083785 3.982153 21 H 4.061432 3.760836 2.493281 2.675116 4.037985 16 17 18 19 20 16 H 0.000000 17 H 3.516812 0.000000 18 H 3.442380 3.804437 0.000000 19 H 2.393042 2.998533 1.643089 0.000000 20 H 4.620846 3.596343 3.961824 4.478895 0.000000 21 H 3.834928 4.983231 4.713148 4.958146 2.849567 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658722 0.369318 0.305699 2 6 0 -0.713232 -0.999544 -0.354746 3 6 0 0.243873 0.262456 1.314758 4 6 0 -2.091252 0.577337 0.782364 5 6 0 -2.224075 -0.732195 -0.380884 6 6 0 0.313157 -1.480334 0.613797 7 6 0 0.488538 -0.490072 -1.173066 8 6 0 -0.106046 1.372126 -0.705756 9 8 0 0.774527 2.097938 -0.467281 10 8 0 1.406622 -1.385153 -0.473685 11 6 0 2.392057 0.232094 0.518567 12 1 0 -2.295843 0.234546 1.777130 13 1 0 -2.544478 1.499192 0.465760 14 1 0 -2.574473 -0.358150 -1.334463 15 1 0 -2.826250 -1.539463 0.017547 16 1 0 0.598300 0.947965 2.076569 17 1 0 0.807097 -2.369959 0.929508 18 1 0 3.366488 0.327908 0.126531 19 1 0 2.678919 -0.111808 1.552589 20 1 0 0.355437 -0.711164 -2.229302 21 1 0 -0.880168 1.711543 -1.378537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7872792 1.3492032 1.0561094 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 365.1041633828 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999564 -0.028764 -0.006560 -0.001301 Ang= -3.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.492755376321 A.U. after 20 cycles NFock= 19 Conv=0.56D-08 -V/T= 1.0138 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 -0.083712859 -0.036713389 -0.025302079 2 6 -0.039065747 -0.024019398 -0.013180262 3 6 0.095060339 0.088266903 -0.030596338 4 6 0.034231738 0.005824681 0.077247102 5 6 -0.018983985 0.017908202 -0.025051063 6 6 0.048041595 -0.000273066 -0.040289934 7 6 0.017528706 -0.040125236 0.081910139 8 6 -0.008348246 -0.001912822 0.074530206 9 8 0.049847406 -0.038066486 -0.094776274 10 8 -0.022620839 -0.021990251 -0.058575893 11 6 -0.039548727 0.043736009 0.001178130 12 1 -0.007937237 0.000100434 -0.000939098 13 1 -0.007261465 0.000159562 0.000612331 14 1 -0.001341012 -0.001518381 0.001839851 15 1 -0.002948105 -0.000516444 0.001920858 16 1 0.000718187 0.012179728 0.010448348 17 1 -0.032632122 0.028366131 -0.007111965 18 1 0.004665120 -0.021446929 0.018604924 19 1 -0.001887489 -0.004304828 0.016452435 20 1 0.014733151 -0.002083984 -0.011996385 21 1 0.001461592 -0.003570436 0.023074969 ------------------------------------------------------------------- Cartesian Forces: Max 0.095060339 RMS 0.035828856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101348757 RMS 0.017059511 Search for a local minimum. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00460 0.00808 0.00991 0.01486 Eigenvalues --- 0.02072 0.02423 0.02636 0.02891 0.03214 Eigenvalues --- 0.03269 0.03917 0.04198 0.04265 0.05051 Eigenvalues --- 0.05180 0.05633 0.05888 0.06236 0.06380 Eigenvalues --- 0.06690 0.06754 0.07420 0.07893 0.08027 Eigenvalues --- 0.08456 0.08760 0.09049 0.09671 0.10383 Eigenvalues --- 0.10769 0.11317 0.12339 0.13949 0.15296 Eigenvalues --- 0.15451 0.16040 0.16192 0.21030 0.25950 Eigenvalues --- 0.26829 0.29190 0.29302 0.30720 0.35818 Eigenvalues --- 0.36910 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37269 0.38959 Eigenvalues --- 0.49321 0.94814 RFO step: Lambda=-1.18203278D-01 EMin= 2.35952136D-03 Quartic linear search produced a step of -0.06315. Iteration 1 RMS(Cart)= 0.06108742 RMS(Int)= 0.00232676 Iteration 2 RMS(Cart)= 0.00312705 RMS(Int)= 0.00102049 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00102048 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87396 -0.00741 0.00222 -0.00691 -0.00478 2.86919 R2 2.56634 0.10135 0.01045 0.18722 0.19724 2.76358 R3 2.87997 0.00702 0.00071 0.01813 0.01891 2.89888 R4 2.88709 0.04658 -0.00012 0.09444 0.09314 2.98023 R5 2.89985 0.00545 -0.00093 0.00575 0.00509 2.90495 R6 2.81735 0.06047 -0.00068 0.09755 0.09765 2.91500 R7 2.91132 0.01824 0.00187 0.02356 0.02649 2.93781 R8 3.55221 -0.03487 0.00773 -0.12228 -0.11617 3.43604 R9 2.04920 -0.01132 0.00055 -0.01449 -0.01394 2.03526 R10 3.31950 -0.03521 0.01458 -0.17916 -0.16455 3.15495 R11 2.02556 0.00419 -0.00013 0.00651 0.00638 2.03194 R12 2.03132 0.00314 -0.00035 0.00487 0.00452 2.03584 R13 2.04580 0.00231 -0.00087 0.00361 0.00275 2.04855 R14 2.04671 0.00174 -0.00090 0.00274 0.00184 2.04855 R15 2.01332 0.00864 0.00040 0.01340 0.01380 2.02712 R16 3.79816 0.00379 0.00247 0.01139 0.01474 3.81289 R17 2.76002 -0.01564 -0.00136 -0.01659 -0.01817 2.74185 R18 2.05471 -0.00418 -0.00120 -0.00670 -0.00790 2.04681 R19 2.20304 0.10069 0.01859 0.12809 0.14610 2.34914 R20 2.04152 0.01559 -0.00074 0.02428 0.02354 2.06506 R21 5.02457 -0.01141 -0.00453 -0.00802 -0.01229 5.01227 R22 4.04027 -0.03650 0.00883 -0.20835 -0.19915 3.84113 R23 1.99309 0.00530 0.00104 0.00809 0.00914 2.00223 R24 2.12941 -0.01303 -0.00314 -0.01898 -0.02212 2.10730 A1 1.85008 -0.01790 0.00335 -0.07043 -0.06441 1.78567 A2 1.79773 -0.01180 0.00457 -0.06454 -0.05833 1.73940 A3 1.89258 0.00165 -0.00004 -0.00501 -0.00586 1.88671 A4 1.98567 0.01976 -0.00437 0.07538 0.06649 2.05216 A5 1.87877 0.00259 0.00202 0.01829 0.01772 1.89650 A6 2.04599 0.00172 -0.00480 0.02665 0.01983 2.06582 A7 1.45642 0.00265 -0.00039 0.00874 0.00731 1.46373 A8 1.55426 -0.00191 -0.00196 0.00742 0.00653 1.56080 A9 1.47571 -0.00049 -0.00072 0.01280 0.01316 1.48887 A10 2.41143 -0.00440 -0.00264 -0.01169 -0.01324 2.39819 A11 2.34810 -0.00515 -0.00245 -0.00337 -0.00667 2.34143 A12 1.48538 0.01020 0.00424 0.02453 0.02821 1.51359 A13 1.39019 0.00485 -0.00580 0.03654 0.02829 1.41848 A14 2.33156 0.00669 0.00562 -0.01055 -0.00476 2.32680 A15 2.56080 -0.01189 0.00021 -0.02819 -0.02761 2.53319 A16 1.33070 0.01025 -0.00420 0.05424 0.04937 1.38007 A17 2.01090 -0.00134 -0.00026 0.00079 0.00097 2.01186 A18 2.00563 0.00114 0.00009 0.00776 0.00777 2.01340 A19 1.94092 -0.00757 0.00268 -0.03190 -0.02949 1.91143 A20 1.99589 0.00269 0.00031 0.00499 0.00492 2.00080 A21 2.05684 -0.00158 0.00012 -0.01456 -0.01476 2.04208 A22 1.61497 0.00086 -0.00016 0.01240 0.01231 1.62727 A23 1.97563 -0.00150 -0.00058 -0.00406 -0.00476 1.97087 A24 1.99466 0.00287 -0.00127 0.01347 0.01233 2.00699 A25 1.92858 -0.00052 0.00136 -0.01179 -0.01111 1.91747 A26 1.93273 -0.00056 0.00093 -0.00455 -0.00316 1.92957 A27 1.98406 -0.00093 -0.00013 -0.00397 -0.00410 1.97997 A28 1.48859 0.01504 0.00437 0.02651 0.02964 1.51823 A29 2.46701 -0.00107 -0.00463 0.00539 -0.00059 2.46642 A30 2.31959 -0.01489 0.00063 -0.04286 -0.04284 2.27676 A31 1.52291 0.00888 -0.00059 0.01692 0.01478 1.53769 A32 1.60413 -0.02634 0.00034 -0.07483 -0.07612 1.52801 A33 1.93185 0.01928 -0.00173 0.07640 0.07389 2.00574 A34 2.26846 -0.02053 0.00699 -0.08409 -0.07730 2.19116 A35 1.95848 0.00305 -0.00129 0.02673 0.02360 1.98208 A36 2.00149 0.01645 -0.00464 0.04886 0.04584 2.04733 A37 1.21621 -0.00572 -0.00020 -0.00283 -0.00215 1.21406 A38 2.14894 -0.01199 -0.00133 -0.03718 -0.03886 2.11008 A39 1.93831 0.00787 -0.00027 0.02551 0.02517 1.96348 A40 1.98335 0.00658 0.00177 0.00915 0.01094 1.99429 A41 1.93722 -0.00828 0.00124 -0.04336 -0.04245 1.89477 A42 2.06353 0.00590 -0.00045 0.02673 0.02677 2.09030 A43 1.66942 -0.02922 -0.00903 -0.03740 -0.04685 1.62257 A44 1.61921 0.01977 -0.00885 0.07640 0.06876 1.68796 A45 1.64922 0.01651 0.00828 0.02406 0.03195 1.68117 A46 1.93958 -0.02219 0.00020 -0.08377 -0.08342 1.85616 A47 2.35926 0.00881 -0.01433 0.09612 0.08159 2.44084 A48 1.89868 -0.01764 0.00172 -0.06835 -0.06751 1.83118 A49 1.88847 -0.01107 -0.00068 -0.03526 -0.03912 1.84935 A50 1.70481 0.01690 0.00613 0.02882 0.03517 1.73998 D1 2.41248 0.00228 0.00038 -0.01134 -0.00942 2.40306 D2 -0.00936 0.00682 0.00260 0.00337 0.00628 -0.00307 D3 -1.49592 -0.00361 -0.00187 -0.02047 -0.02137 -1.51729 D4 0.32204 -0.00680 0.00146 -0.03606 -0.03411 0.28793 D5 -2.09980 -0.00227 0.00368 -0.02135 -0.01840 -2.11820 D6 2.69682 -0.01270 -0.00079 -0.04518 -0.04606 2.65076 D7 -1.85761 -0.00297 0.00454 -0.02812 -0.02279 -1.88040 D8 2.00373 0.00156 0.00676 -0.01342 -0.00709 1.99665 D9 0.51717 -0.00887 0.00229 -0.03725 -0.03474 0.48243 D10 0.00754 -0.00527 -0.00207 -0.00224 -0.00491 0.00264 D11 -3.10300 0.00399 -0.00299 0.05276 0.05050 -3.05250 D12 1.97036 -0.02033 0.00307 -0.08439 -0.08408 1.88628 D13 -1.14018 -0.01108 0.00215 -0.02939 -0.02868 -1.16885 D14 -2.01493 0.00043 -0.00489 0.02957 0.02502 -1.98991 D15 1.15772 0.00969 -0.00581 0.08457 0.08043 1.23815 D16 -0.28671 0.00298 -0.00023 0.01898 0.01874 -0.26797 D17 1.58496 -0.00101 0.00110 0.00608 0.00700 1.59196 D18 -2.21981 -0.00404 0.00108 -0.00779 -0.00695 -2.22677 D19 -2.28088 0.02215 -0.00468 0.10610 0.10271 -2.17817 D20 -0.40922 0.01816 -0.00335 0.09320 0.09097 -0.31825 D21 2.06920 0.01513 -0.00337 0.07933 0.07701 2.14621 D22 1.78911 -0.00246 0.00012 -0.01885 -0.01947 1.76964 D23 -2.62241 -0.00645 0.00145 -0.03175 -0.03121 -2.65362 D24 -0.14400 -0.00948 0.00143 -0.04562 -0.04516 -0.18916 D25 -0.41402 0.00362 -0.00176 0.02554 0.02401 -0.39001 D26 -2.25710 -0.00348 -0.00404 0.00856 0.00410 -2.25300 D27 1.42689 -0.00943 -0.00037 -0.03038 -0.03110 1.39579 D28 1.58029 -0.01511 0.00328 -0.04980 -0.04495 1.53534 D29 -0.26279 -0.02222 0.00100 -0.06677 -0.06487 -0.32766 D30 -2.86199 -0.02816 0.00467 -0.10572 -0.10007 -2.96206 D31 -2.43845 0.01651 -0.00455 0.09558 0.09101 -2.34745 D32 2.00166 0.00941 -0.00683 0.07861 0.07109 2.07275 D33 -0.59754 0.00346 -0.00317 0.03966 0.03589 -0.56165 D34 -0.27112 0.00127 0.00028 0.00899 0.01055 -0.26057 D35 1.71152 0.00076 0.00158 0.00096 0.00303 1.71456 D36 -2.26304 0.00074 -0.00037 0.00436 0.00442 -2.25862 D37 1.14579 0.00268 -0.00227 0.03374 0.03228 1.17807 D38 3.12844 0.00216 -0.00097 0.02570 0.02476 -3.12998 D39 -0.84612 0.00214 -0.00292 0.02911 0.02614 -0.81998 D40 -1.59223 -0.00268 0.00080 -0.01995 -0.01827 -1.61051 D41 0.39041 -0.00320 0.00210 -0.02799 -0.02579 0.36462 D42 2.69904 -0.00322 0.00015 -0.02458 -0.02441 2.67463 D43 0.00652 -0.00440 -0.00183 -0.00153 -0.00410 0.00242 D44 3.01115 -0.01306 0.00263 -0.09835 -0.09701 2.91414 D45 -1.37352 -0.00727 0.00023 -0.02597 -0.02526 -1.39879 D46 1.63111 -0.01592 0.00468 -0.12278 -0.11817 1.51293 D47 1.48329 -0.00482 -0.00256 0.01048 0.00843 1.49172 D48 -1.79526 -0.01348 0.00189 -0.08633 -0.08448 -1.87974 D49 -0.36500 0.00054 -0.00127 0.01334 0.01290 -0.35209 D50 1.90280 -0.01907 0.00572 -0.06820 -0.06095 1.84185 D51 -2.33259 -0.00823 0.00048 -0.03008 -0.03002 -2.36261 D52 0.94829 0.00571 -0.00167 0.04054 0.03919 0.98748 D53 -3.06710 -0.01390 0.00532 -0.04100 -0.03466 -3.10176 D54 -1.01930 -0.00307 0.00008 -0.00288 -0.00373 -1.02303 D55 -1.92729 0.00339 0.00109 0.00927 0.00975 -1.91754 D56 0.34051 -0.01622 0.00808 -0.07227 -0.06410 0.27640 D57 2.38830 -0.00539 0.00284 -0.03415 -0.03317 2.35513 D58 -0.00742 0.00533 0.00203 0.00235 0.00488 -0.00254 D59 -3.03233 0.01123 -0.00140 0.07923 0.07646 -2.95588 D60 3.09317 -0.00588 0.00336 -0.06893 -0.06427 3.02891 D61 0.06826 0.00001 -0.00007 0.00795 0.00731 0.07557 D62 0.27688 -0.00335 0.00018 -0.01515 -0.01570 0.26117 D63 -1.74666 -0.00198 0.00056 -0.01342 -0.01324 -1.75990 D64 2.32222 0.00005 -0.00107 0.00407 0.00261 2.32483 D65 -1.67883 -0.00600 0.00224 -0.03675 -0.03452 -1.71336 D66 2.58082 -0.00462 0.00263 -0.03502 -0.03206 2.54876 D67 0.36651 -0.00260 0.00100 -0.01753 -0.01622 0.35029 D68 2.22156 0.00168 -0.00136 0.01413 0.01250 2.23406 D69 0.19803 0.00306 -0.00098 0.01586 0.01496 0.21299 D70 -2.01628 0.00508 -0.00261 0.03335 0.03080 -1.98547 D71 0.38675 -0.00736 0.00170 -0.02760 -0.02583 0.36092 D72 2.45144 -0.02354 -0.00017 -0.07129 -0.07175 2.37969 D73 -1.45567 -0.01667 0.00241 -0.06701 -0.06483 -1.52050 D74 -1.18741 0.01867 0.00216 0.05214 0.05386 -1.13354 D75 0.87728 0.00248 0.00028 0.00844 0.00795 0.88522 D76 -3.02983 0.00935 0.00286 0.01272 0.01487 -3.01496 D77 2.32844 0.01763 -0.00051 0.06530 0.06501 2.39345 D78 -1.89006 0.00144 -0.00238 0.02161 0.01910 -1.87097 D79 0.48602 0.00831 0.00020 0.02588 0.02602 0.51203 D80 -1.94141 0.01925 0.00641 0.01349 0.01630 -1.92511 D81 -0.40516 0.00868 0.00592 -0.02748 -0.02052 -0.42568 D82 2.35477 0.00721 0.00914 -0.04556 -0.03709 2.31769 D83 0.86621 -0.01885 -0.00161 -0.01127 -0.01351 0.85270 D84 -0.53684 -0.01163 -0.00189 -0.00074 -0.00368 -0.54052 D85 -2.85387 -0.01250 -0.00549 0.02797 0.02168 -2.83219 D86 0.37885 0.01021 0.00606 -0.02370 -0.01618 0.36267 D87 2.33587 -0.00713 0.01218 -0.10828 -0.09514 2.24073 D88 -1.74292 0.00121 0.00789 -0.06562 -0.06010 -1.80302 D89 0.06282 -0.01135 -0.00794 0.02962 0.02182 0.08464 D90 -1.92898 0.01015 -0.01262 0.12681 0.11431 -1.81467 D91 2.51996 0.00336 -0.02017 0.13902 0.11739 2.63736 Item Value Threshold Converged? Maximum Force 0.101349 0.000450 NO RMS Force 0.017060 0.000300 NO Maximum Displacement 0.235586 0.001800 NO RMS Displacement 0.061134 0.001200 NO Predicted change in Energy=-8.773470D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.876591 -0.108969 -0.025890 2 6 0 -4.318114 0.611834 1.188115 3 6 0 -4.388388 0.716026 -1.130298 4 6 0 -6.373745 -0.043223 0.301874 5 6 0 -5.708072 0.337815 1.784782 6 6 0 -3.668991 1.652316 0.252435 7 6 0 -3.047876 -0.254730 0.959172 8 6 0 -4.190254 -1.526188 -0.112958 9 8 0 -3.665325 -1.917421 -1.169703 10 8 0 -2.402690 0.938422 0.444090 11 6 0 -2.315404 0.342139 -1.497157 12 1 0 -6.892235 0.813417 -0.089928 13 1 0 -6.894412 -0.985904 0.272194 14 1 0 -5.726048 -0.532292 2.431112 15 1 0 -6.201562 1.203068 2.212518 16 1 0 -4.550228 0.696350 -2.194898 17 1 0 -3.198682 2.616262 0.270172 18 1 0 -1.304404 0.065761 -1.652419 19 1 0 -2.350623 1.275423 -2.106470 20 1 0 -2.630299 -0.698031 1.854869 21 1 0 -4.639360 -2.251016 0.570489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518309 0.000000 3 C 1.462421 2.321817 0.000000 4 C 1.534022 2.332412 2.563049 0.000000 5 C 2.041938 1.537232 3.222158 1.669529 0.000000 6 C 2.153575 1.542550 1.818275 3.192647 2.869469 7 C 2.082256 1.554623 2.665563 3.396790 2.847698 8 C 1.577070 2.506049 2.470174 2.671874 3.062629 9 O 2.458856 3.518888 2.731193 3.607451 4.241213 10 O 2.727287 2.080644 2.543846 4.093059 3.617144 11 C 2.987943 3.360695 2.138139 4.455912 4.720311 12 H 2.217593 2.880995 2.713136 1.075254 2.267813 13 H 2.220242 3.166859 3.338219 1.077322 2.334000 14 H 2.633939 2.199169 4.003907 2.278674 1.084044 15 H 2.913325 2.224036 3.833958 2.287674 1.084045 16 H 2.336589 3.392020 1.077011 3.179002 4.160169 17 H 3.214019 2.472545 2.643410 4.141847 3.712466 18 H 3.928950 4.177233 3.194747 5.434092 5.592911 19 H 3.553290 3.894311 2.327729 4.870776 5.224310 20 H 2.988323 2.238085 3.741879 4.105357 3.248165 21 H 2.236138 2.946281 3.429140 2.820389 3.052654 6 7 8 9 10 6 C 0.000000 7 C 2.126520 0.000000 8 C 3.241623 2.017696 0.000000 9 O 3.842592 2.770901 1.243110 0.000000 10 O 1.466252 1.450926 3.095156 3.514885 0.000000 11 C 2.570960 2.631791 2.986925 2.652382 2.032637 12 H 3.348174 4.125608 3.574211 4.363066 4.522921 13 H 4.167006 3.975223 2.784371 3.657021 4.889596 14 H 3.708184 3.068591 3.133494 4.373904 4.141975 15 H 3.233832 3.693479 4.111209 5.254463 4.198667 16 H 2.771261 3.620742 3.066551 2.943787 3.410979 17 H 1.072706 2.956360 4.276669 4.779674 1.865208 18 H 3.425916 3.156393 3.637632 3.120893 2.522523 19 H 2.728475 3.496526 3.899661 3.577741 2.573255 20 H 3.028334 1.083125 2.644172 3.421437 2.172575 21 H 4.034696 2.582451 1.092782 2.021955 3.897586 11 12 13 14 15 11 C 0.000000 12 H 4.811422 0.000000 13 H 5.085433 1.835399 0.000000 14 H 5.275265 3.086513 2.496350 0.000000 15 H 5.441058 2.435183 3.006077 1.812559 0.000000 16 H 2.367857 3.151127 3.796278 4.928700 4.733813 17 H 3.012518 4.125805 5.160817 4.579371 3.845403 18 H 1.059533 5.850147 6.004859 6.048457 6.341401 19 H 1.115133 4.990605 5.605146 5.937253 5.786936 20 H 3.523804 4.922480 4.557455 3.153282 4.061528 21 H 4.049739 3.860355 2.602835 2.756233 4.131274 16 17 18 19 20 16 H 0.000000 17 H 3.404307 0.000000 18 H 3.350716 3.713448 0.000000 19 H 2.276270 2.857530 1.662534 0.000000 20 H 4.693724 3.717373 3.826545 4.434518 0.000000 21 H 4.042559 5.084893 4.629331 4.983995 2.845649 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639577 0.387169 0.342223 2 6 0 -0.758911 -0.920553 -0.419937 3 6 0 0.360121 0.064930 1.359789 4 6 0 -2.093886 0.550740 0.802064 5 6 0 -2.265051 -0.615508 -0.380261 6 6 0 0.298521 -1.543689 0.514406 7 6 0 0.431867 -0.388433 -1.265956 8 6 0 -0.036024 1.469474 -0.633220 9 8 0 0.943869 2.156450 -0.296773 10 8 0 1.275760 -1.332951 -0.558202 11 6 0 2.323287 0.040657 0.513013 12 1 0 -2.322285 0.124770 1.762561 13 1 0 -2.548322 1.498789 0.566873 14 1 0 -2.628201 -0.161777 -1.295358 15 1 0 -2.887864 -1.428737 -0.025414 16 1 0 0.760875 0.607150 2.199638 17 1 0 0.716129 -2.492055 0.791720 18 1 0 3.266611 0.098440 0.034043 19 1 0 2.623244 -0.470858 1.457418 20 1 0 0.326751 -0.520810 -2.335810 21 1 0 -0.786058 1.888383 -1.308598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7661972 1.3485289 1.0589053 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 364.4488408342 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998746 -0.043851 -0.005404 0.023537 Ang= -5.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.404872131183 A.U. after 19 cycles NFock= 18 Conv=0.55D-08 -V/T= 1.0114 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 -0.047126269 -0.031680452 -0.082313632 2 6 -0.030174760 -0.019564349 -0.017747813 3 6 0.087194103 0.021007899 0.039233533 4 6 0.040365971 0.007212712 0.053122784 5 6 -0.013887505 0.015785160 -0.015407708 6 6 -0.000524607 -0.017319491 -0.032675431 7 6 -0.009027447 -0.029497328 0.068843102 8 6 0.016697148 0.005304416 -0.014835169 9 8 -0.005998112 0.007502546 0.015857198 10 8 0.042509575 -0.023681753 -0.069364428 11 6 -0.047831992 0.057302149 0.021952922 12 1 -0.007527016 -0.000981455 -0.005428351 13 1 -0.005950883 -0.000049767 -0.001371089 14 1 0.000506390 -0.000620333 0.005744268 15 1 -0.000635891 0.000716825 0.004806782 16 1 -0.006766600 0.011929546 0.011205315 17 1 -0.029229184 0.018750296 -0.004166445 18 1 -0.004792229 -0.027094330 0.016158990 19 1 0.001235953 -0.002126272 0.010208826 20 1 0.012591866 0.003389845 -0.011950716 21 1 0.008371490 0.003714135 0.008127060 ------------------------------------------------------------------- Cartesian Forces: Max 0.087194103 RMS 0.028409467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056873580 RMS 0.011270836 Search for a local minimum. Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.79D-02 DEPred=-8.77D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-01 DXNew= 8.4853D-01 2.0052D+00 Trust test= 1.00D+00 RLast= 6.68D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00451 0.00809 0.01094 0.01500 Eigenvalues --- 0.01975 0.02194 0.02600 0.02860 0.03277 Eigenvalues --- 0.03493 0.03710 0.04080 0.04141 0.04468 Eigenvalues --- 0.05165 0.05415 0.05688 0.06211 0.06422 Eigenvalues --- 0.06658 0.07016 0.07344 0.07488 0.07947 Eigenvalues --- 0.08474 0.08754 0.09138 0.09788 0.10569 Eigenvalues --- 0.11349 0.11458 0.12686 0.14246 0.14606 Eigenvalues --- 0.14997 0.15900 0.16055 0.20134 0.25893 Eigenvalues --- 0.26605 0.29079 0.29293 0.30976 0.36156 Eigenvalues --- 0.36509 0.37139 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37279 0.38166 Eigenvalues --- 0.60371 1.07450 RFO step: Lambda=-1.51228451D-01 EMin= 2.46692929D-03 Quartic linear search produced a step of 1.04536. Iteration 1 RMS(Cart)= 0.09376573 RMS(Int)= 0.03084662 Iteration 2 RMS(Cart)= 0.02681523 RMS(Int)= 0.01257749 Iteration 3 RMS(Cart)= 0.01507381 RMS(Int)= 0.00574726 Iteration 4 RMS(Cart)= 0.00011228 RMS(Int)= 0.00574664 Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.00574664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86919 -0.00001 -0.00499 0.01524 0.00239 2.87158 R2 2.76358 0.01524 0.20618 -0.00772 0.19731 2.96088 R3 2.89888 -0.00495 0.01977 -0.02275 -0.00280 2.89608 R4 2.98023 -0.01640 0.09737 -0.08505 0.00980 2.99003 R5 2.90495 0.00146 0.00532 0.00324 0.00931 2.91426 R6 2.91500 0.01170 0.10208 0.02720 0.12963 3.04463 R7 2.93781 0.02467 0.02769 0.12941 0.15853 3.09635 R8 3.43604 -0.04292 -0.12144 -0.18220 -0.30605 3.12999 R9 2.03526 -0.01028 -0.01457 0.00450 -0.01007 2.02518 R10 3.15495 -0.01937 -0.17201 -0.09422 -0.26195 2.89300 R11 2.03194 0.00483 0.00667 0.01269 0.01936 2.05130 R12 2.03584 0.00296 0.00473 0.00770 0.01243 2.04828 R13 2.04855 0.00391 0.00287 0.01080 0.01367 2.06222 R14 2.04855 0.00276 0.00192 0.00783 0.00976 2.05830 R15 2.02712 0.00397 0.01443 0.01148 0.02590 2.05302 R16 3.81289 0.00345 0.01540 0.01127 0.02702 3.83991 R17 2.74185 0.01690 -0.01900 0.05719 0.03701 2.77887 R18 2.04681 -0.00642 -0.00826 -0.01612 -0.02437 2.02244 R19 2.34914 -0.02633 0.15273 -0.08684 0.06003 2.40917 R20 2.06506 -0.00082 0.02461 -0.00347 0.02114 2.08619 R21 5.01227 -0.01140 -0.01285 -0.01732 -0.02657 4.98571 R22 3.84113 -0.05687 -0.20818 -0.32957 -0.53216 3.30896 R23 2.00223 0.00013 0.00955 -0.00085 0.00870 2.01093 R24 2.10730 -0.00740 -0.02312 -0.00104 -0.02416 2.08314 A1 1.78567 -0.01021 -0.06733 -0.03893 -0.09639 1.68928 A2 1.73940 -0.00895 -0.06098 -0.03916 -0.09149 1.64791 A3 1.88671 0.00243 -0.00613 -0.01252 -0.02401 1.86271 A4 2.05216 0.01492 0.06950 0.05642 0.10435 2.15650 A5 1.89650 0.00041 0.01853 0.01499 0.02602 1.92252 A6 2.06582 -0.00234 0.02073 -0.00217 0.00942 2.07524 A7 1.46373 0.00354 0.00764 0.00781 0.01143 1.47516 A8 1.56080 -0.00613 0.00683 -0.03117 -0.02383 1.53697 A9 1.48887 0.00042 0.01376 0.02063 0.03972 1.52859 A10 2.39819 -0.00861 -0.01384 -0.08056 -0.08644 2.31175 A11 2.34143 0.00060 -0.00697 0.00209 -0.00806 2.33337 A12 1.51359 0.00792 0.02949 0.07922 0.10291 1.61650 A13 1.41848 0.00828 0.02957 0.04561 0.06376 1.48224 A14 2.32680 0.00100 -0.00498 -0.03609 -0.04497 2.28183 A15 2.53319 -0.01087 -0.02886 -0.02100 -0.05451 2.47868 A16 1.38007 0.01057 0.05161 0.04565 0.09414 1.47421 A17 2.01186 -0.00197 0.00101 -0.00724 -0.00550 2.00636 A18 2.01340 -0.00011 0.00812 0.00252 0.01041 2.02381 A19 1.91143 -0.00479 -0.03083 -0.00639 -0.03898 1.87245 A20 2.00080 0.00181 0.00514 0.00392 0.00830 2.00910 A21 2.04208 -0.00183 -0.01543 -0.01779 -0.03438 2.00770 A22 1.62727 -0.00332 0.01287 -0.00482 0.00597 1.63324 A23 1.97087 -0.00091 -0.00497 -0.00798 -0.01359 1.95728 A24 2.00699 0.00232 0.01289 0.00567 0.02015 2.02714 A25 1.91747 0.00234 -0.01161 0.01488 0.00272 1.92019 A26 1.92957 0.00251 -0.00330 0.00798 0.00603 1.93560 A27 1.97997 -0.00261 -0.00428 -0.01201 -0.01663 1.96333 A28 1.51823 0.00812 0.03098 0.02488 0.05027 1.56850 A29 2.46642 -0.00310 -0.00062 -0.01062 -0.01548 2.45094 A30 2.27676 -0.00552 -0.04478 -0.02060 -0.06444 2.21232 A31 1.53769 -0.01125 0.01545 -0.06958 -0.05972 1.47797 A32 1.52801 0.00139 -0.07957 0.07529 -0.01504 1.51297 A33 2.00574 0.01864 0.07725 0.08180 0.15669 2.16243 A34 2.19116 -0.01334 -0.08081 -0.05312 -0.13861 2.05254 A35 1.98208 0.00799 0.02467 0.04255 0.06251 2.04459 A36 2.04733 0.00114 0.04792 -0.02657 0.02205 2.06938 A37 1.21406 0.00823 -0.00225 0.06312 0.06511 1.27917 A38 2.11008 -0.01301 -0.04062 -0.05949 -0.10140 2.00869 A39 1.96348 0.00468 0.02631 -0.00417 0.02512 1.98860 A40 1.99429 0.00278 0.01143 -0.00841 0.00479 1.99908 A41 1.89477 -0.00620 -0.04438 -0.04208 -0.08800 1.80676 A42 2.09030 0.00493 0.02799 0.04991 0.07783 2.16813 A43 1.62257 -0.00597 -0.04897 -0.00944 -0.05619 1.56638 A44 1.68796 0.00754 0.07188 0.07124 0.15108 1.83904 A45 1.68117 0.00819 0.03340 0.02238 0.04464 1.72580 A46 1.85616 -0.03078 -0.08720 -0.15725 -0.24544 1.61072 A47 2.44084 0.01535 0.08529 0.13822 0.22398 2.66482 A48 1.83118 -0.01619 -0.07057 -0.06647 -0.13778 1.69340 A49 1.84935 -0.00309 -0.04089 -0.02383 -0.09517 1.75418 A50 1.73998 0.01639 0.03676 0.03392 0.07838 1.81836 D1 2.40306 0.00448 -0.00985 0.00841 0.00019 2.40326 D2 -0.00307 0.01265 0.00657 0.08585 0.08541 0.08234 D3 -1.51729 0.00420 -0.02234 0.00393 -0.01837 -1.53566 D4 0.28793 -0.00498 -0.03566 -0.02537 -0.05900 0.22893 D5 -2.11820 0.00318 -0.01924 0.05207 0.02622 -2.09198 D6 2.65076 -0.00527 -0.04815 -0.02985 -0.07756 2.57320 D7 -1.88040 0.00120 -0.02382 0.00247 -0.01935 -1.89975 D8 1.99665 0.00936 -0.00741 0.07991 0.06587 2.06252 D9 0.48243 0.00092 -0.03632 -0.00201 -0.03791 0.44452 D10 0.00264 -0.01081 -0.00513 -0.07354 -0.08299 -0.08036 D11 -3.05250 0.00436 0.05279 0.03093 0.08464 -2.96785 D12 1.88628 -0.02190 -0.08790 -0.12203 -0.22292 1.66336 D13 -1.16885 -0.00673 -0.02998 -0.01756 -0.05528 -1.22413 D14 -1.98991 -0.00893 0.02616 -0.04708 -0.02138 -2.01129 D15 1.23815 0.00625 0.08407 0.05739 0.14626 1.38440 D16 -0.26797 0.00325 0.01959 0.01721 0.03730 -0.23067 D17 1.59196 0.00267 0.00732 0.03043 0.03628 1.62824 D18 -2.22677 -0.00333 -0.00727 -0.00687 -0.01594 -2.24271 D19 -2.17817 0.01541 0.10737 0.06682 0.18196 -1.99622 D20 -0.31825 0.01482 0.09509 0.08005 0.18094 -0.13731 D21 2.14621 0.00883 0.08051 0.04274 0.12872 2.27493 D22 1.76964 -0.00102 -0.02035 -0.02619 -0.04795 1.72169 D23 -2.65362 -0.00161 -0.03263 -0.01296 -0.04897 -2.70259 D24 -0.18916 -0.00760 -0.04721 -0.05026 -0.10120 -0.29035 D25 -0.39001 -0.00255 0.02510 -0.00634 0.01990 -0.37011 D26 -2.25300 -0.01278 0.00428 -0.04120 -0.03295 -2.28596 D27 1.39579 -0.00805 -0.03251 -0.03067 -0.06090 1.33489 D28 1.53534 -0.01300 -0.04699 -0.05030 -0.09048 1.44486 D29 -0.32766 -0.02323 -0.06781 -0.08516 -0.14333 -0.47099 D30 -2.96206 -0.01850 -0.10461 -0.07463 -0.17128 -3.13333 D31 -2.34745 0.00843 0.09513 0.05369 0.14581 -2.20163 D32 2.07275 -0.00180 0.07431 0.01883 0.09296 2.16571 D33 -0.56165 0.00294 0.03752 0.02936 0.06501 -0.49664 D34 -0.26057 0.00295 0.01103 0.01527 0.03163 -0.22894 D35 1.71456 0.00373 0.00317 0.02755 0.03419 1.74875 D36 -2.25862 0.00124 0.00462 0.00723 0.01560 -2.24302 D37 1.17807 -0.00013 0.03375 -0.00239 0.02957 1.20765 D38 -3.12998 0.00065 0.02588 0.00989 0.03213 -3.09785 D39 -0.81998 -0.00184 0.02733 -0.01043 0.01354 -0.80644 D40 -1.61051 -0.00107 -0.01910 -0.02154 -0.03839 -1.64890 D41 0.36462 -0.00029 -0.02696 -0.00926 -0.03584 0.32879 D42 2.67463 -0.00278 -0.02552 -0.02958 -0.05443 2.62020 D43 0.00242 -0.00990 -0.00429 -0.06742 -0.07975 -0.07733 D44 2.91414 -0.01259 -0.10141 -0.10107 -0.20789 2.70625 D45 -1.39879 -0.01010 -0.02641 -0.06043 -0.08820 -1.48698 D46 1.51293 -0.01278 -0.12353 -0.09409 -0.21633 1.29660 D47 1.49172 -0.00918 0.00882 -0.04541 -0.04208 1.44964 D48 -1.87974 -0.01186 -0.08831 -0.07907 -0.17022 -2.04996 D49 -0.35209 0.00186 0.01349 0.01063 0.02418 -0.32791 D50 1.84185 -0.01076 -0.06371 -0.04274 -0.10798 1.73387 D51 -2.36261 -0.00486 -0.03138 -0.01717 -0.04764 -2.41025 D52 0.98748 0.00717 0.04097 0.04211 0.08201 1.06949 D53 -3.10176 -0.00545 -0.03623 -0.01126 -0.05015 3.13128 D54 -1.02303 0.00044 -0.00390 0.01431 0.01019 -1.01284 D55 -1.91754 0.00870 0.01019 0.04961 0.05466 -1.86289 D56 0.27640 -0.00392 -0.06701 -0.00376 -0.07750 0.19890 D57 2.35513 0.00197 -0.03468 0.02181 -0.01716 2.33797 D58 -0.00254 0.01042 0.00510 0.07081 0.07779 0.07525 D59 -2.95588 0.01244 0.07993 0.09739 0.17189 -2.78399 D60 3.02891 -0.00712 -0.06718 -0.06292 -0.12671 2.90219 D61 0.07557 -0.00509 0.00764 -0.03634 -0.03262 0.04295 D62 0.26117 -0.00295 -0.01641 -0.01392 -0.03418 0.22699 D63 -1.75990 -0.00109 -0.01384 -0.00669 -0.02258 -1.78248 D64 2.32483 -0.00124 0.00273 -0.00776 -0.00746 2.31737 D65 -1.71336 -0.00433 -0.03609 -0.02043 -0.05706 -1.77042 D66 2.54876 -0.00248 -0.03351 -0.01320 -0.04546 2.50330 D67 0.35029 -0.00262 -0.01695 -0.01427 -0.03034 0.31995 D68 2.23406 0.00131 0.01306 0.00780 0.01957 2.25363 D69 0.21299 0.00316 0.01564 0.01503 0.03118 0.24416 D70 -1.98547 0.00302 0.03220 0.01396 0.04629 -1.93918 D71 0.36092 -0.00098 -0.02701 -0.00639 -0.03238 0.32854 D72 2.37969 -0.01339 -0.07500 -0.05076 -0.12318 2.25651 D73 -1.52050 -0.00978 -0.06777 -0.02847 -0.09383 -1.61432 D74 -1.13354 0.00422 0.05630 -0.05380 0.00571 -1.12784 D75 0.88522 -0.00819 0.00831 -0.09817 -0.08509 0.80013 D76 -3.01496 -0.00457 0.01554 -0.07588 -0.05574 -3.07070 D77 2.39345 0.01578 0.06796 0.05898 0.12675 2.52020 D78 -1.87097 0.00337 0.01996 0.01461 0.03595 -1.83502 D79 0.51203 0.00698 0.02720 0.03689 0.06530 0.57734 D80 -1.92511 0.03705 0.01704 0.17771 0.18963 -1.73548 D81 -0.42568 0.02544 -0.02145 0.15111 0.12554 -0.30013 D82 2.31769 0.01468 -0.03877 0.04774 0.01000 2.32768 D83 0.85270 -0.00492 -0.01413 0.02120 0.01482 0.86752 D84 -0.54052 -0.01184 -0.00385 -0.03033 -0.02711 -0.56763 D85 -2.83219 -0.01060 0.02266 -0.00852 0.02327 -2.80892 D86 0.36267 0.02046 -0.01692 0.09648 0.08021 0.44288 D87 2.24073 -0.00039 -0.09946 0.00058 -0.09656 2.14417 D88 -1.80302 -0.00064 -0.06282 -0.02344 -0.10694 -1.90997 D89 0.08464 -0.01764 0.02281 -0.10525 -0.08966 -0.00502 D90 -1.81467 0.01560 0.11949 0.06741 0.17886 -1.63581 D91 2.63736 0.00464 0.12272 0.06295 0.16171 2.79907 Item Value Threshold Converged? Maximum Force 0.056874 0.000450 NO RMS Force 0.011271 0.000300 NO Maximum Displacement 0.535844 0.001800 NO RMS Displacement 0.111836 0.001200 NO Predicted change in Energy=-1.364745D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.874901 -0.154298 -0.083353 2 6 0 -4.316226 0.579485 1.124354 3 6 0 -4.243258 0.776450 -1.174085 4 6 0 -6.332356 -0.049768 0.378794 5 6 0 -5.722005 0.363601 1.720540 6 6 0 -3.722319 1.682299 0.111006 7 6 0 -2.984072 -0.365756 0.995438 8 6 0 -4.182066 -1.576497 -0.112676 9 8 0 -3.693544 -1.916690 -1.240032 10 8 0 -2.347610 0.771454 0.314207 11 6 0 -2.461768 0.411245 -1.395563 12 1 0 -6.874673 0.807894 -0.006714 13 1 0 -6.892711 -0.977451 0.394629 14 1 0 -5.748775 -0.475672 2.417528 15 1 0 -6.216876 1.249623 2.116067 16 1 0 -4.410055 0.827905 -2.231454 17 1 0 -3.422509 2.726343 0.091468 18 1 0 -1.508706 -0.051551 -1.494973 19 1 0 -2.319392 1.417365 -1.822914 20 1 0 -2.482495 -0.807530 1.831286 21 1 0 -4.586986 -2.287390 0.628547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519576 0.000000 3 C 1.566832 2.308017 0.000000 4 C 1.532542 2.239777 2.731008 0.000000 5 C 2.059086 1.542161 3.276582 1.530910 0.000000 6 C 2.176996 1.611149 1.656321 3.143893 2.885881 7 C 2.187175 1.638515 2.756268 3.419226 2.924724 8 C 1.582254 2.489277 2.581994 2.682572 3.081570 9 O 2.416512 3.494129 2.749461 3.615152 4.251984 10 O 2.720711 2.137437 2.410087 4.069002 3.678404 11 C 2.804451 3.133257 1.831975 4.282795 4.510157 12 H 2.220536 2.806624 2.878905 1.085499 2.123545 13 H 2.231054 3.097551 3.543534 1.083902 2.219688 14 H 2.668584 2.199512 4.090731 2.162960 1.091279 15 H 2.934167 2.246119 3.865768 2.172526 1.089207 16 H 2.407310 3.366298 1.071680 3.358414 4.189874 17 H 3.230805 2.544521 2.465225 4.031943 3.677514 18 H 3.651642 3.891175 2.875122 5.174805 5.316367 19 H 3.467971 3.657291 2.129087 4.806650 5.024366 20 H 3.133075 2.405438 3.826426 4.183943 3.446483 21 H 2.267107 2.922004 3.571379 2.848797 3.083581 6 7 8 9 10 6 C 0.000000 7 C 2.349843 0.000000 8 C 3.298659 2.031994 0.000000 9 O 3.844327 2.811774 1.274878 0.000000 10 O 1.661552 1.470512 3.010038 3.384274 0.000000 11 C 2.339726 2.567766 2.925122 2.638322 1.751028 12 H 3.273497 4.185516 3.598149 4.366235 4.538570 13 H 4.148023 4.001574 2.822022 3.713347 4.870634 14 H 3.752787 3.110949 3.173062 4.436017 4.188939 15 H 3.229597 3.783686 4.134573 5.258910 4.294946 16 H 2.586520 3.724391 3.212840 3.004847 3.276775 17 H 1.086414 3.251226 4.374132 4.837779 2.242011 18 H 3.238130 2.911628 3.373879 2.883965 2.157366 19 H 2.403838 3.400651 3.918887 3.652939 2.232775 20 H 3.270441 1.070227 2.694224 3.482796 2.193835 21 H 4.095599 2.529154 1.103966 2.104101 3.803964 11 12 13 14 15 11 C 0.000000 12 H 4.643271 0.000000 13 H 4.976597 1.829988 0.000000 14 H 5.111820 2.965153 2.377497 0.000000 15 H 5.209152 2.265837 2.894816 1.812909 0.000000 16 H 2.160588 3.320273 4.039702 5.010441 4.726879 17 H 2.914441 3.950636 5.084515 4.590749 3.753424 18 H 1.064137 5.634462 5.780604 5.784957 6.074498 19 H 1.102351 4.941723 5.618530 5.772833 5.543833 20 H 3.449406 5.027830 4.641429 3.335026 4.273006 21 H 3.987004 3.901006 2.662147 2.798665 4.168899 16 17 18 19 20 16 H 0.000000 17 H 3.158367 0.000000 18 H 3.119883 3.727751 0.000000 19 H 2.210258 2.568102 1.709523 0.000000 20 H 4.784976 4.049550 3.547361 4.281348 0.000000 21 H 4.232726 5.175131 4.357077 4.987670 2.839974 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629357 0.383002 0.395078 2 6 0 -0.742214 -0.840018 -0.499683 3 6 0 0.485240 -0.181475 1.340595 4 6 0 -2.118277 0.401840 0.757633 5 6 0 -2.260693 -0.590015 -0.399789 6 6 0 0.304224 -1.582026 0.475096 7 6 0 0.453338 -0.194462 -1.415458 8 6 0 -0.045419 1.549747 -0.500048 9 8 0 0.938484 2.180842 0.008843 10 8 0 1.369504 -1.099084 -0.705032 11 6 0 2.126997 -0.116159 0.530347 12 1 0 -2.374284 -0.128027 1.669778 13 1 0 -2.628567 1.347882 0.618166 14 1 0 -2.652670 -0.080979 -1.281903 15 1 0 -2.869536 -1.444313 -0.106774 16 1 0 0.876222 0.196214 2.264165 17 1 0 0.593902 -2.581405 0.787543 18 1 0 2.990268 0.154531 -0.029901 19 1 0 2.485963 -0.899208 1.218208 20 1 0 0.455211 -0.201123 -2.485663 21 1 0 -0.783455 1.999767 -1.186725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7850859 1.3564914 1.0894365 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 365.5835101274 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998112 -0.061173 0.003606 -0.004139 Ang= -7.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.291747134769 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 1.0082 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 -0.009006705 -0.021191379 -0.077347952 2 6 0.023508073 -0.016559291 -0.020834496 3 6 0.083578414 -0.032799812 0.050259653 4 6 0.012393002 0.000836830 -0.005788160 5 6 0.010823174 0.020172801 0.027427610 6 6 0.007682203 -0.064323656 -0.000263719 7 6 -0.052491514 0.022407234 0.028009647 8 6 0.011168980 0.014234309 -0.049897777 9 8 -0.015779575 0.007530569 0.056110876 10 8 -0.003752890 0.017371941 -0.066283688 11 6 -0.042270376 0.067627090 0.065051221 12 1 -0.009095522 -0.003106507 -0.012906446 13 1 -0.005318063 -0.001297363 -0.005251863 14 1 0.002867310 0.001498866 0.010346823 15 1 0.003069259 0.002562827 0.008816012 16 1 -0.021000849 0.014410184 0.007621232 17 1 -0.007630715 -0.011763186 0.005989981 18 1 -0.018282560 -0.033638344 -0.004823812 19 1 0.011203900 -0.000031599 -0.003395164 20 1 0.005536660 0.010502476 -0.008824382 21 1 0.012797794 0.005556008 -0.004015598 ------------------------------------------------------------------- Cartesian Forces: Max 0.083578414 RMS 0.029048136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090934746 RMS 0.018232125 Search for a local minimum. Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.13D-01 DEPred=-1.36D-01 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 1.27D+00 DXNew= 1.4270D+00 3.8245D+00 Trust test= 8.29D-01 RLast= 1.27D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00440 0.00799 0.01026 0.01413 Eigenvalues --- 0.02033 0.02263 0.02522 0.02910 0.03368 Eigenvalues --- 0.03482 0.03576 0.03887 0.04071 0.04369 Eigenvalues --- 0.04724 0.05241 0.05549 0.06132 0.06298 Eigenvalues --- 0.06581 0.06803 0.07259 0.08183 0.08262 Eigenvalues --- 0.08714 0.09109 0.09585 0.09871 0.10961 Eigenvalues --- 0.11483 0.11937 0.12791 0.13356 0.13983 Eigenvalues --- 0.14984 0.15499 0.19015 0.20679 0.25840 Eigenvalues --- 0.26691 0.29350 0.30066 0.35486 0.36074 Eigenvalues --- 0.37079 0.37112 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37269 0.37998 0.46537 Eigenvalues --- 0.60790 1.23972 RFO step: Lambda=-1.24576836D-01 EMin= 3.29430249D-03 Quartic linear search produced a step of 0.33873. Iteration 1 RMS(Cart)= 0.11144169 RMS(Int)= 0.02437536 Iteration 2 RMS(Cart)= 0.02398170 RMS(Int)= 0.00846788 Iteration 3 RMS(Cart)= 0.00854199 RMS(Int)= 0.00550767 Iteration 4 RMS(Cart)= 0.00004542 RMS(Int)= 0.00550754 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.00550754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87158 0.01341 0.00081 0.04877 0.04492 2.91651 R2 2.96088 -0.03063 0.06683 0.04873 0.11491 3.07580 R3 2.89608 0.00081 -0.00095 0.00221 -0.00008 2.89601 R4 2.99003 -0.05033 0.00332 -0.08554 -0.08504 2.90498 R5 2.91426 -0.00676 0.00315 -0.01165 -0.00702 2.90724 R6 3.04463 -0.04917 0.04391 -0.03397 0.00990 3.05453 R7 3.09635 -0.09093 0.05370 -0.09241 -0.03642 3.05992 R8 3.12999 -0.02683 -0.10367 -0.09168 -0.19529 2.93470 R9 2.02518 -0.00356 -0.00341 0.01060 0.00719 2.03237 R10 2.89300 0.03248 -0.08873 0.09895 0.01221 2.90521 R11 2.05130 0.00667 0.00656 0.01663 0.02319 2.07449 R12 2.04828 0.00378 0.00421 0.00866 0.01288 2.06115 R13 2.06222 0.00539 0.00463 0.00896 0.01359 2.07581 R14 2.05830 0.00389 0.00330 0.00524 0.00854 2.06684 R15 2.05302 -0.01352 0.00877 -0.00845 0.00033 2.05335 R16 3.83991 -0.00004 0.00915 0.02577 0.03209 3.87200 R17 2.77887 0.02251 0.01254 0.04180 0.05290 2.83177 R18 2.02244 -0.00863 -0.00826 -0.02718 -0.03544 1.98700 R19 2.40917 -0.07077 0.02034 0.03891 0.05260 2.46177 R20 2.08619 -0.01097 0.00716 -0.01054 -0.00338 2.08281 R21 4.98571 -0.00157 -0.00900 0.04663 0.04271 5.02842 R22 3.30896 -0.05990 -0.18026 -0.29167 -0.46618 2.84278 R23 2.01093 -0.00129 0.00295 0.00680 0.00975 2.02068 R24 2.08314 0.00273 -0.00818 -0.01083 -0.01901 2.06413 A1 1.68928 -0.00452 -0.03265 -0.01773 -0.04760 1.64168 A2 1.64791 -0.00790 -0.03099 -0.01408 -0.03944 1.60847 A3 1.86271 0.00432 -0.00813 -0.01104 -0.02180 1.84091 A4 2.15650 0.02065 0.03535 0.04131 0.06730 2.22381 A5 1.92252 -0.03230 0.00881 -0.06211 -0.05714 1.86538 A6 2.07524 0.01718 0.00319 0.04519 0.04392 2.11916 A7 1.47516 0.01419 0.00387 0.03373 0.03406 1.50922 A8 1.53697 -0.00790 -0.00807 -0.03064 -0.03785 1.49912 A9 1.52859 -0.00381 0.01345 0.01224 0.02725 1.55584 A10 2.31175 0.02084 -0.02928 0.02465 -0.00085 2.31090 A11 2.33337 0.02626 -0.00273 0.06177 0.05785 2.39122 A12 1.61650 -0.04608 0.03486 -0.08164 -0.05015 1.56635 A13 1.48224 -0.00192 0.02160 -0.01090 0.00467 1.48690 A14 2.28183 0.00043 -0.01523 -0.00956 -0.02906 2.25278 A15 2.47868 -0.00098 -0.01846 0.00140 -0.02298 2.45570 A16 1.47421 0.00577 0.03189 0.01346 0.04233 1.51654 A17 2.00636 -0.00117 -0.00186 -0.00899 -0.01124 1.99512 A18 2.02381 -0.00179 0.00353 0.00222 0.00546 2.02928 A19 1.87245 0.00000 -0.01320 0.01228 -0.00100 1.87145 A20 2.00910 0.00424 0.00281 0.01854 0.02163 2.03074 A21 2.00770 -0.00376 -0.01165 -0.02310 -0.03541 1.97230 A22 1.63324 -0.01194 0.00202 -0.02699 -0.02474 1.60850 A23 1.95728 0.00164 -0.00460 -0.00691 -0.01203 1.94525 A24 2.02714 0.00114 0.00683 0.00141 0.00915 2.03629 A25 1.92019 0.00751 0.00092 0.02872 0.02959 1.94978 A26 1.93560 0.00755 0.00204 0.02615 0.02768 1.96329 A27 1.96333 -0.00547 -0.00563 -0.01823 -0.02439 1.93895 A28 1.56850 0.01439 0.01703 0.05853 0.07456 1.64306 A29 2.45094 -0.01438 -0.00524 -0.05789 -0.06444 2.38651 A30 2.21232 -0.00036 -0.02183 -0.00894 -0.03204 2.18028 A31 1.47797 0.01207 -0.02023 -0.00621 -0.02940 1.44857 A32 1.51297 -0.03385 -0.00509 -0.08317 -0.09769 1.41528 A33 2.16243 0.01137 0.05308 0.05920 0.10890 2.27134 A34 2.05254 -0.01019 -0.04695 -0.02733 -0.07983 1.97271 A35 2.04459 -0.00070 0.02117 0.02819 0.04578 2.09037 A36 2.06938 0.01418 0.00747 0.00882 0.02329 2.09268 A37 1.27917 -0.01570 0.02205 0.00473 0.02952 1.30869 A38 2.00869 -0.02399 -0.03435 -0.08239 -0.11726 1.89142 A39 1.98860 0.02714 0.00851 0.05271 0.06358 2.05218 A40 1.99908 0.00908 0.00162 -0.01077 -0.01031 1.98877 A41 1.80676 0.00250 -0.02981 -0.01746 -0.04708 1.75969 A42 2.16813 -0.00160 0.02636 0.03840 0.06484 2.23297 A43 1.56638 -0.00861 -0.01903 -0.05752 -0.06936 1.49701 A44 1.83904 -0.00430 0.05118 0.01890 0.07863 1.91768 A45 1.72580 0.00762 0.01512 0.05527 0.05645 1.78225 A46 1.61072 -0.03826 -0.08314 -0.17515 -0.24845 1.36227 A47 2.66482 0.01332 0.07587 0.08744 0.15892 2.82375 A48 1.69340 0.00419 -0.04667 0.00924 -0.03005 1.66334 A49 1.75418 -0.00510 -0.03224 -0.05313 -0.11770 1.63648 A50 1.81836 0.01525 0.02655 0.04868 0.09412 1.91248 D1 2.40326 0.02011 0.00006 0.02794 0.02695 2.43020 D2 0.08234 -0.00037 0.02893 0.00255 0.02683 0.10917 D3 -1.53566 0.04530 -0.00622 0.08341 0.07741 -1.45825 D4 0.22893 0.00136 -0.01998 -0.00838 -0.02839 0.20055 D5 -2.09198 -0.01912 0.00888 -0.03378 -0.02850 -2.12049 D6 2.57320 0.02654 -0.02627 0.04708 0.02208 2.59528 D7 -1.89975 -0.01523 -0.00655 -0.04848 -0.05493 -1.95468 D8 2.06252 -0.03571 0.02231 -0.07387 -0.05505 2.00747 D9 0.44452 0.00995 -0.01284 0.00699 -0.00447 0.44005 D10 -0.08036 0.00098 -0.02811 -0.00395 -0.03340 -0.11375 D11 -2.96785 0.00881 0.02867 0.05345 0.08325 -2.88460 D12 1.66336 -0.00694 -0.07551 -0.02369 -0.10429 1.55907 D13 -1.22413 0.00089 -0.01873 0.03371 0.01236 -1.21178 D14 -2.01129 0.00678 -0.00724 0.03240 0.02089 -1.99039 D15 1.38440 0.01461 0.04954 0.08980 0.13754 1.52195 D16 -0.23067 0.00162 0.01263 0.01697 0.03006 -0.20060 D17 1.62824 0.00421 0.01229 0.03633 0.04759 1.67583 D18 -2.24271 -0.00575 -0.00540 -0.01068 -0.01678 -2.25949 D19 -1.99622 0.00826 0.06164 0.03964 0.10648 -1.88973 D20 -0.13731 0.01085 0.06129 0.05900 0.12401 -0.01330 D21 2.27493 0.00089 0.04360 0.01199 0.05964 2.33457 D22 1.72169 0.00702 -0.01624 0.00888 -0.00889 1.71279 D23 -2.70259 0.00961 -0.01659 0.02825 0.00863 -2.69396 D24 -0.29035 -0.00035 -0.03428 -0.01877 -0.05574 -0.34609 D25 -0.37011 0.00152 0.00674 0.00884 0.01413 -0.35598 D26 -2.28596 -0.00610 -0.01116 0.00658 -0.00239 -2.28834 D27 1.33489 -0.00867 -0.02063 -0.02161 -0.04079 1.29409 D28 1.44486 -0.01462 -0.03065 -0.04125 -0.06854 1.37632 D29 -0.47099 -0.02224 -0.04855 -0.04351 -0.08505 -0.55604 D30 -3.13333 -0.02481 -0.05802 -0.07170 -0.12346 3.02639 D31 -2.20163 0.00055 0.04939 0.01265 0.05824 -2.14340 D32 2.16571 -0.00706 0.03149 0.01039 0.04172 2.20743 D33 -0.49664 -0.00964 0.02202 -0.01780 0.00332 -0.49332 D34 -0.22894 0.00122 0.01071 0.01632 0.02904 -0.19990 D35 1.74875 0.00432 0.01158 0.03374 0.04749 1.79623 D36 -2.24302 -0.00100 0.00528 0.00117 0.00860 -2.23443 D37 1.20765 -0.00094 0.01002 0.00039 0.00917 1.21681 D38 -3.09785 0.00216 0.01088 0.01781 0.02762 -3.07023 D39 -0.80644 -0.00315 0.00459 -0.01476 -0.01128 -0.81771 D40 -1.64890 -0.00099 -0.01301 -0.01899 -0.03358 -1.68248 D41 0.32879 0.00211 -0.01214 -0.00157 -0.01513 0.31365 D42 2.62020 -0.00320 -0.01844 -0.03414 -0.05402 2.56618 D43 -0.07733 0.00044 -0.02701 -0.00609 -0.03712 -0.11445 D44 2.70625 0.00234 -0.07042 -0.02327 -0.09598 2.61027 D45 -1.48698 -0.00778 -0.02988 -0.01915 -0.04859 -1.53557 D46 1.29660 -0.00589 -0.07328 -0.03632 -0.10745 1.18915 D47 1.44964 -0.00210 -0.01426 0.00764 -0.00797 1.44167 D48 -2.04996 -0.00020 -0.05766 -0.00953 -0.06684 -2.11680 D49 -0.32791 -0.00056 0.00819 0.00570 0.01238 -0.31553 D50 1.73387 -0.00763 -0.03658 -0.00986 -0.04716 1.68672 D51 -2.41025 -0.01144 -0.01614 -0.04066 -0.05936 -2.46961 D52 1.06949 0.01005 0.02778 0.05186 0.07928 1.14877 D53 3.13128 0.00298 -0.01699 0.03630 0.01974 -3.13216 D54 -1.01284 -0.00083 0.00345 0.00550 0.00754 -1.00530 D55 -1.86289 0.00552 0.01851 0.03223 0.04817 -1.81472 D56 0.19890 -0.00155 -0.02625 0.01668 -0.01137 0.18754 D57 2.33797 -0.00536 -0.00581 -0.01412 -0.02357 2.31440 D58 0.07525 0.00069 0.02635 0.00596 0.03336 0.10860 D59 -2.78399 0.00419 0.05822 0.03767 0.09626 -2.68773 D60 2.90219 -0.00859 -0.04292 -0.06923 -0.11216 2.79004 D61 0.04295 -0.00509 -0.01105 -0.03753 -0.04925 -0.00630 D62 0.22699 -0.00001 -0.01158 -0.01198 -0.02574 0.20125 D63 -1.78248 0.00155 -0.00765 0.00032 -0.00844 -1.79091 D64 2.31737 -0.00223 -0.00253 -0.01566 -0.01968 2.29769 D65 -1.77042 -0.00050 -0.01933 -0.00700 -0.02689 -1.79731 D66 2.50330 0.00106 -0.01540 0.00530 -0.00958 2.49371 D67 0.31995 -0.00272 -0.01028 -0.01068 -0.02083 0.29913 D68 2.25363 0.00125 0.00663 -0.00086 0.00514 2.25877 D69 0.24416 0.00281 0.01056 0.01144 0.02245 0.26661 D70 -1.93918 -0.00097 0.01568 -0.00454 0.01120 -1.92798 D71 0.32854 0.00944 -0.01097 0.00952 -0.00013 0.32841 D72 2.25651 -0.02442 -0.04172 -0.07849 -0.11711 2.13940 D73 -1.61432 -0.01636 -0.03178 -0.05067 -0.08008 -1.69440 D74 -1.12784 0.03995 0.00193 0.10337 0.10909 -1.01875 D75 0.80013 0.00609 -0.02882 0.01535 -0.00790 0.79224 D76 -3.07070 0.01415 -0.01888 0.04318 0.02914 -3.04156 D77 2.52020 0.02917 0.04293 0.08132 0.12398 2.64418 D78 -1.83502 -0.00470 0.01218 -0.00670 0.00700 -1.82802 D79 0.57734 0.00336 0.02212 0.02113 0.04403 0.62137 D80 -1.73548 0.02269 0.06423 0.08027 0.13683 -1.59865 D81 -0.30013 0.01959 0.04253 0.03222 0.07017 -0.22996 D82 2.32768 0.02600 0.00339 0.06010 0.06185 2.38953 D83 0.86752 -0.03721 0.00502 -0.04990 -0.03750 0.83002 D84 -0.56763 -0.01300 -0.00918 -0.01833 -0.02131 -0.58894 D85 -2.80892 -0.02650 0.00788 -0.01936 -0.00280 -2.81173 D86 0.44288 0.02108 0.02717 0.05682 0.08410 0.52698 D87 2.14417 0.01957 -0.03271 0.04103 0.00482 2.14899 D88 -1.90997 -0.01387 -0.03622 -0.12762 -0.18359 -2.09355 D89 -0.00502 -0.01407 -0.03037 -0.04258 -0.07578 -0.08080 D90 -1.63581 0.02328 0.06058 0.12736 0.17814 -1.45767 D91 2.79907 0.00749 0.05478 0.08458 0.10518 2.90424 Item Value Threshold Converged? Maximum Force 0.090935 0.000450 NO RMS Force 0.018232 0.000300 NO Maximum Displacement 0.690093 0.001800 NO RMS Displacement 0.129007 0.001200 NO Predicted change in Energy=-1.037037D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.860991 -0.239805 -0.125744 2 6 0 -4.284669 0.517530 1.089254 3 6 0 -4.061912 0.666620 -1.216195 4 6 0 -6.300130 -0.051358 0.366117 5 6 0 -5.694350 0.421088 1.697785 6 6 0 -3.631716 1.523431 0.005501 7 6 0 -2.962054 -0.413364 1.011370 8 6 0 -4.182496 -1.619117 -0.108885 9 8 0 -3.727703 -1.867587 -1.304076 10 8 0 -2.454716 0.774728 0.252046 11 6 0 -2.718491 0.593015 -1.217794 12 1 0 -6.820461 0.807594 -0.077234 13 1 0 -6.917876 -0.949354 0.406769 14 1 0 -5.746862 -0.360283 2.468073 15 1 0 -6.140757 1.354351 2.052718 16 1 0 -4.222758 0.750421 -2.276276 17 1 0 -3.362883 2.575407 -0.036272 18 1 0 -1.846417 0.002429 -1.402422 19 1 0 -2.510310 1.638093 -1.457732 20 1 0 -2.380482 -0.830531 1.781660 21 1 0 -4.515271 -2.342247 0.653440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543348 0.000000 3 C 1.627641 2.320979 0.000000 4 C 1.532502 2.215546 2.833518 0.000000 5 C 2.111048 1.538444 3.349092 1.537372 0.000000 6 C 2.153450 1.616387 1.552976 3.119365 2.886770 7 C 2.220161 1.619241 2.708892 3.419087 2.938182 8 C 1.537251 2.451783 2.542689 2.677288 3.116439 9 O 2.307051 3.424474 2.557660 3.564494 4.256395 10 O 2.638591 2.028743 2.179563 3.934799 3.565171 11 C 2.544891 2.789459 1.345436 3.968895 4.169639 12 H 2.222368 2.806256 2.987758 1.097771 2.137336 13 H 2.240045 3.090519 3.660862 1.090715 2.245406 14 H 2.743568 2.193104 4.179404 2.195395 1.098473 15 H 2.987445 2.252464 3.934509 2.201372 1.093727 16 H 2.452077 3.374147 1.075485 3.455513 4.250554 17 H 3.190259 2.520190 2.350389 3.960963 3.617151 18 H 3.282719 3.524040 2.320398 4.792305 4.959147 19 H 3.290349 3.300175 1.846502 4.532483 4.645051 20 H 3.184348 2.433644 3.749106 4.239636 3.543347 21 H 2.268680 2.901970 3.571322 2.918296 3.180708 6 7 8 9 10 6 C 0.000000 7 C 2.282848 0.000000 8 C 3.192499 2.048974 0.000000 9 O 3.636373 2.839415 1.302711 0.000000 10 O 1.416569 1.498508 2.974221 3.320217 0.000000 11 C 1.787765 2.457904 2.875155 2.660924 1.504336 12 H 3.269154 4.190836 3.584521 4.269296 4.378269 13 H 4.132134 4.037494 2.863003 3.734615 4.787086 14 H 3.753196 3.143240 3.266897 4.536307 4.127620 15 H 3.242680 3.783302 4.165192 5.241353 4.143100 16 H 2.480601 3.708421 3.211529 2.836233 3.085284 17 H 1.086586 3.192330 4.274467 4.634719 2.037239 18 H 2.735505 2.691453 3.124086 2.654406 1.924510 19 H 1.847092 3.241761 3.901924 3.714222 1.916203 20 H 3.203352 1.051475 2.728238 3.523103 2.218577 21 H 4.017954 2.502236 1.102177 2.162737 3.757995 11 12 13 14 15 11 C 0.000000 12 H 4.262989 0.000000 13 H 4.759510 1.824996 0.000000 14 H 4.864712 2.999190 2.442796 0.000000 15 H 4.794557 2.301660 2.936004 1.807663 0.000000 16 H 1.846071 3.403986 4.165529 5.105429 4.773221 17 H 2.396062 3.883515 5.025753 4.535788 3.683943 18 H 1.069296 5.210137 5.467976 5.506883 5.675125 19 H 1.092290 4.601403 5.440393 5.466326 5.058054 20 H 3.337282 5.084521 4.742614 3.467681 4.357391 21 H 3.917358 3.971056 2.788102 2.955992 4.273760 16 17 18 19 20 16 H 0.000000 17 H 3.014561 0.000000 18 H 2.640097 3.284243 0.000000 19 H 2.095341 1.904202 1.766129 0.000000 20 H 4.728661 3.983768 3.334280 4.074877 0.000000 21 H 4.270058 5.097746 4.104492 4.931533 2.848769 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607169 0.441790 0.386552 2 6 0 -0.689110 -0.823307 -0.493640 3 6 0 0.689584 -0.081226 1.219679 4 6 0 -2.081209 0.327111 0.789809 5 6 0 -2.214561 -0.732688 -0.315885 6 6 0 0.484883 -1.413204 0.447885 7 6 0 0.429026 -0.183607 -1.474709 8 6 0 -0.116466 1.560063 -0.547160 9 8 0 0.869721 2.179306 0.036815 10 8 0 1.323173 -1.041145 -0.631704 11 6 0 1.837740 -0.248008 0.538415 12 1 0 -2.249314 -0.180433 1.748580 13 1 0 -2.685218 1.227721 0.672614 14 1 0 -2.700100 -0.325171 -1.213005 15 1 0 -2.723030 -1.636959 0.030511 16 1 0 1.098732 0.292061 2.141591 17 1 0 0.799531 -2.391425 0.801085 18 1 0 2.644522 0.205777 0.003087 19 1 0 2.201305 -1.130793 1.069084 20 1 0 0.508843 -0.214634 -2.522691 21 1 0 -0.834728 1.967018 -1.277422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8449014 1.4564657 1.1594866 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 373.7436493903 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 0.004754 -0.010806 -0.015294 Ang= 2.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.336823525237 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 1.0093 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 -0.008710339 -0.008129109 -0.043991537 2 6 -0.002418476 -0.020088491 -0.011497483 3 6 -0.172418608 -0.035416316 0.018701954 4 6 0.006316529 0.005038633 -0.010711808 5 6 0.015250478 0.011964511 0.019982433 6 6 -0.123797119 0.072359252 0.102967657 7 6 -0.061159042 0.014072733 0.026965197 8 6 0.014971408 0.004040672 -0.081463209 9 8 -0.016052087 -0.008801433 0.079866235 10 8 0.124501961 -0.023444119 0.036981110 11 6 0.215822904 -0.042696694 -0.047228014 12 1 -0.005518202 -0.006274757 -0.009355564 13 1 -0.001308479 0.001063470 -0.003229389 14 1 0.000904146 0.003189200 0.005106414 15 1 0.003634600 0.000576543 0.004656755 16 1 -0.047266344 0.011950664 -0.012229368 17 1 -0.013367238 0.005469503 0.010128586 18 1 -0.001045099 -0.029407544 -0.027974900 19 1 0.050924214 0.029435253 -0.046212997 20 1 0.007083052 0.011396452 -0.002211050 21 1 0.013651740 0.003701575 -0.009251021 ------------------------------------------------------------------- Cartesian Forces: Max 0.215822904 RMS 0.050892370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.299736735 RMS 0.070250945 Search for a local minimum. Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 4.51D-02 DEPred=-1.04D-01 R=-4.35D-01 Trust test=-4.35D-01 RLast= 9.43D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52777. Iteration 1 RMS(Cart)= 0.06555753 RMS(Int)= 0.00392748 Iteration 2 RMS(Cart)= 0.00438546 RMS(Int)= 0.00098914 Iteration 3 RMS(Cart)= 0.00002572 RMS(Int)= 0.00098890 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00098890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91651 0.01796 -0.02371 0.00000 -0.02326 2.89325 R2 3.07580 -0.11945 -0.06065 0.00000 -0.06057 3.01523 R3 2.89601 -0.02461 0.00004 0.00000 0.00040 2.89641 R4 2.90498 0.03539 0.04488 0.00000 0.04544 2.95043 R5 2.90724 0.00556 0.00371 0.00000 0.00336 2.91059 R6 3.05453 -0.08794 -0.00522 0.00000 -0.00525 3.04928 R7 3.05992 0.21389 0.01922 0.00000 0.01864 3.07856 R8 2.93470 0.04756 0.10307 0.00000 0.10297 3.03767 R9 2.03237 0.02005 -0.00379 0.00000 -0.00379 2.02858 R10 2.90521 0.03091 -0.00645 0.00000 -0.00662 2.89859 R11 2.07449 0.00148 -0.01224 0.00000 -0.01224 2.06225 R12 2.06115 -0.00025 -0.00680 0.00000 -0.00680 2.05436 R13 2.07581 0.00127 -0.00717 0.00000 -0.00717 2.06864 R14 2.06684 0.00052 -0.00451 0.00000 -0.00451 2.06234 R15 2.05335 0.00160 -0.00017 0.00000 -0.00017 2.05318 R16 3.87200 0.01126 -0.01693 0.00000 -0.01628 3.85572 R17 2.83177 0.07836 -0.02792 0.00000 -0.02758 2.80419 R18 1.98700 -0.00222 0.01870 0.00000 0.01870 2.00570 R19 2.46177 -0.04793 -0.02776 0.00000 -0.02668 2.43508 R20 2.08281 -0.01295 0.00178 0.00000 0.00178 2.08460 R21 5.02842 0.05556 -0.02254 0.00000 -0.02334 5.00507 R22 2.84278 0.10820 0.24604 0.00000 0.24519 3.08797 R23 2.02068 0.02022 -0.00514 0.00000 -0.00514 2.01553 R24 2.06413 0.04802 0.01003 0.00000 0.01003 2.07416 A1 1.64168 0.00271 0.02512 0.00000 0.02504 1.66671 A2 1.60847 0.02941 0.02082 0.00000 0.01997 1.62843 A3 1.84091 -0.03831 0.01150 0.00000 0.01179 1.85270 A4 2.22381 -0.08939 -0.03552 0.00000 -0.03466 2.18915 A5 1.86538 0.15095 0.03016 0.00000 0.03081 1.89619 A6 2.11916 -0.06449 -0.02318 0.00000 -0.02267 2.09649 A7 1.50922 -0.02352 -0.01798 0.00000 -0.01732 1.49191 A8 1.49912 0.00751 0.01997 0.00000 0.01970 1.51883 A9 1.55584 0.02287 -0.01438 0.00000 -0.01443 1.54141 A10 2.31090 -0.09695 0.00045 0.00000 0.00007 2.31098 A11 2.39122 -0.06997 -0.03053 0.00000 -0.03042 2.36080 A12 1.56635 0.16781 0.02647 0.00000 0.02688 1.59323 A13 1.48690 0.00841 -0.00246 0.00000 -0.00173 1.48517 A14 2.25278 -0.02616 0.01533 0.00000 0.01611 2.26889 A15 2.45570 0.01252 0.01213 0.00000 0.01316 2.46886 A16 1.51654 -0.01813 -0.02234 0.00000 -0.02180 1.49474 A17 1.99512 0.00071 0.00593 0.00000 0.00605 2.00118 A18 2.02928 0.00785 -0.00288 0.00000 -0.00283 2.02644 A19 1.87145 0.02089 0.00053 0.00000 0.00045 1.87190 A20 2.03074 -0.00383 -0.01142 0.00000 -0.01153 2.01920 A21 1.97230 -0.00759 0.01869 0.00000 0.01878 1.99108 A22 1.60850 0.01405 0.01306 0.00000 0.01282 1.62132 A23 1.94525 -0.00603 0.00635 0.00000 0.00644 1.95170 A24 2.03629 -0.00346 -0.00483 0.00000 -0.00494 2.03135 A25 1.94978 -0.00310 -0.01562 0.00000 -0.01559 1.93419 A26 1.96329 -0.00047 -0.01461 0.00000 -0.01441 1.94888 A27 1.93895 0.00056 0.01287 0.00000 0.01297 1.95192 A28 1.64306 -0.01950 -0.03935 0.00000 -0.03945 1.60361 A29 2.38651 -0.00422 0.03401 0.00000 0.03413 2.42064 A30 2.18028 0.01938 0.01691 0.00000 0.01732 2.19760 A31 1.44857 -0.06030 0.01551 0.00000 0.01592 1.46450 A32 1.41528 0.29974 0.05156 0.00000 0.05302 1.46830 A33 2.27134 -0.08461 -0.05748 0.00000 -0.05684 2.21450 A34 1.97271 0.04791 0.04213 0.00000 0.04318 2.01589 A35 2.09037 0.04274 -0.02416 0.00000 -0.02351 2.06686 A36 2.09268 -0.15445 -0.01229 0.00000 -0.01406 2.07862 A37 1.30869 0.07349 -0.01558 0.00000 -0.01601 1.29268 A38 1.89142 0.13729 0.06189 0.00000 0.06189 1.95332 A39 2.05218 -0.13500 -0.03356 0.00000 -0.03389 2.01830 A40 1.98877 -0.03772 0.00544 0.00000 0.00589 1.99466 A41 1.75969 -0.01418 0.02485 0.00000 0.02475 1.78444 A42 2.23297 -0.00812 -0.03422 0.00000 -0.03426 2.19872 A43 1.49701 0.11806 0.03661 0.00000 0.03522 1.53223 A44 1.91768 0.01135 -0.04150 0.00000 -0.04306 1.87461 A45 1.78225 -0.05772 -0.02979 0.00000 -0.02728 1.75497 A46 1.36227 0.00414 0.13112 0.00000 0.12924 1.49152 A47 2.82375 0.00630 -0.08388 0.00000 -0.08425 2.73950 A48 1.66334 0.07443 0.01586 0.00000 0.01438 1.67772 A49 1.63648 0.03818 0.06212 0.00000 0.06834 1.70482 A50 1.91248 -0.00708 -0.04967 0.00000 -0.05324 1.85924 D1 2.43020 -0.08890 -0.01422 0.00000 -0.01405 2.41616 D2 0.10917 0.00688 -0.01416 0.00000 -0.01369 0.09548 D3 -1.45825 -0.15963 -0.04086 0.00000 -0.04107 -1.49932 D4 0.20055 -0.00259 0.01498 0.00000 0.01513 0.21568 D5 -2.12049 0.09319 0.01504 0.00000 0.01549 -2.10500 D6 2.59528 -0.07333 -0.01165 0.00000 -0.01190 2.58338 D7 -1.95468 0.06418 0.02899 0.00000 0.02910 -1.92558 D8 2.00747 0.15996 0.02906 0.00000 0.02946 2.03693 D9 0.44005 -0.00655 0.00236 0.00000 0.00208 0.44213 D10 -0.11375 -0.00201 0.01763 0.00000 0.01768 -0.09607 D11 -2.88460 0.00125 -0.04394 0.00000 -0.04423 -2.92883 D12 1.55907 0.02400 0.05504 0.00000 0.05558 1.61465 D13 -1.21178 0.02726 -0.00652 0.00000 -0.00633 -1.21811 D14 -1.99039 0.01192 -0.01103 0.00000 -0.01003 -2.00043 D15 1.52195 0.01518 -0.07259 0.00000 -0.07194 1.45000 D16 -0.20060 0.00446 -0.01587 0.00000 -0.01593 -0.21653 D17 1.67583 0.01924 -0.02512 0.00000 -0.02495 1.65088 D18 -2.25949 0.01684 0.00886 0.00000 0.00892 -2.25056 D19 -1.88973 -0.01023 -0.05620 0.00000 -0.05705 -1.94678 D20 -0.01330 0.00454 -0.06545 0.00000 -0.06607 -0.07936 D21 2.33457 0.00214 -0.03147 0.00000 -0.03219 2.30237 D22 1.71279 -0.03867 0.00469 0.00000 0.00505 1.71784 D23 -2.69396 -0.02389 -0.00456 0.00000 -0.00397 -2.69793 D24 -0.34609 -0.02629 0.02942 0.00000 0.02991 -0.31619 D25 -0.35598 -0.01253 -0.00746 0.00000 -0.00707 -0.36305 D26 -2.28834 0.03118 0.00126 0.00000 0.00102 -2.28733 D27 1.29409 0.03882 0.02153 0.00000 0.02140 1.31550 D28 1.37632 0.02675 0.03617 0.00000 0.03579 1.41211 D29 -0.55604 0.07045 0.04489 0.00000 0.04387 -0.51217 D30 3.02639 0.07810 0.06516 0.00000 0.06426 3.09065 D31 -2.14340 0.00413 -0.03074 0.00000 -0.03009 -2.17349 D32 2.20743 0.04784 -0.02202 0.00000 -0.02201 2.18542 D33 -0.49332 0.05548 -0.00175 0.00000 -0.00162 -0.49494 D34 -0.19990 0.00658 -0.01533 0.00000 -0.01552 -0.21543 D35 1.79623 0.00815 -0.02506 0.00000 -0.02538 1.77085 D36 -2.23443 -0.00002 -0.00454 0.00000 -0.00482 -2.23925 D37 1.21681 0.01470 -0.00484 0.00000 -0.00472 1.21210 D38 -3.07023 0.01627 -0.01457 0.00000 -0.01458 -3.08481 D39 -0.81771 0.00810 0.00595 0.00000 0.00599 -0.81173 D40 -1.68248 -0.01266 0.01772 0.00000 0.01822 -1.66426 D41 0.31365 -0.01108 0.00799 0.00000 0.00836 0.32201 D42 2.56618 -0.01926 0.02851 0.00000 0.02892 2.59510 D43 -0.11445 -0.00071 0.01959 0.00000 0.02006 -0.09439 D44 2.61027 -0.00853 0.05066 0.00000 0.05094 2.66120 D45 -1.53557 0.00412 0.02564 0.00000 0.02540 -1.51017 D46 1.18915 -0.00370 0.05671 0.00000 0.05627 1.24542 D47 1.44167 0.01016 0.00421 0.00000 0.00414 1.44581 D48 -2.11680 0.00233 0.03528 0.00000 0.03501 -2.08179 D49 -0.31553 -0.00436 -0.00653 0.00000 -0.00626 -0.32179 D50 1.68672 -0.00322 0.02489 0.00000 0.02486 1.71157 D51 -2.46961 0.02771 0.03133 0.00000 0.03208 -2.43752 D52 1.14877 -0.00522 -0.04184 0.00000 -0.04192 1.10685 D53 -3.13216 -0.00407 -0.01042 0.00000 -0.01081 3.14021 D54 -1.00530 0.02686 -0.00398 0.00000 -0.00358 -1.00889 D55 -1.81472 -0.00934 -0.02542 0.00000 -0.02521 -1.83992 D56 0.18754 -0.00819 0.00600 0.00000 0.00591 0.19344 D57 2.31440 0.02274 0.01244 0.00000 0.01313 2.32753 D58 0.10860 0.00556 -0.01760 0.00000 -0.01783 0.09077 D59 -2.68773 0.01839 -0.05080 0.00000 -0.05121 -2.73894 D60 2.79004 -0.01671 0.05919 0.00000 0.05936 2.84940 D61 -0.00630 -0.00387 0.02599 0.00000 0.02598 0.01969 D62 0.20125 -0.00373 0.01359 0.00000 0.01389 0.21514 D63 -1.79091 -0.00279 0.00445 0.00000 0.00460 -1.78631 D64 2.29769 -0.00071 0.01039 0.00000 0.01060 2.30829 D65 -1.79731 -0.00045 0.01419 0.00000 0.01429 -1.78302 D66 2.49371 0.00049 0.00506 0.00000 0.00500 2.49871 D67 0.29913 0.00257 0.01099 0.00000 0.01100 0.31013 D68 2.25877 -0.00524 -0.00271 0.00000 -0.00263 2.25614 D69 0.26661 -0.00430 -0.01185 0.00000 -0.01192 0.25469 D70 -1.92798 -0.00221 -0.00591 0.00000 -0.00592 -1.93390 D71 0.32841 -0.00410 0.00007 0.00000 -0.00015 0.32826 D72 2.13940 0.18297 0.06181 0.00000 0.06124 2.20063 D73 -1.69440 0.12715 0.04226 0.00000 0.04195 -1.65245 D74 -1.01875 -0.29792 -0.05757 0.00000 -0.05813 -1.07688 D75 0.79224 -0.11086 0.00417 0.00000 0.00326 0.79550 D76 -3.04156 -0.16667 -0.01538 0.00000 -0.01603 -3.05759 D77 2.64418 -0.13092 -0.06544 0.00000 -0.06545 2.57873 D78 -1.82802 0.05615 -0.00369 0.00000 -0.00406 -1.83208 D79 0.62137 0.00033 -0.02324 0.00000 -0.02335 0.59802 D80 -1.59865 -0.08608 -0.07221 0.00000 -0.07078 -1.66943 D81 -0.22996 -0.02543 -0.03704 0.00000 -0.03670 -0.26666 D82 2.38953 -0.12756 -0.03264 0.00000 -0.03228 2.35726 D83 0.83002 0.21587 0.01979 0.00000 0.01886 0.84888 D84 -0.58894 0.08848 0.01124 0.00000 0.01064 -0.57830 D85 -2.81173 0.17193 0.00148 0.00000 0.00026 -2.81147 D86 0.52698 -0.10507 -0.04438 0.00000 -0.04503 0.48195 D87 2.14899 -0.01505 -0.00255 0.00000 -0.00200 2.14699 D88 -2.09355 -0.01763 0.09689 0.00000 0.10139 -1.99216 D89 -0.08080 0.06340 0.03999 0.00000 0.04060 -0.04020 D90 -1.45767 0.04726 -0.09402 0.00000 -0.09227 -1.54993 D91 2.90424 0.04198 -0.05551 0.00000 -0.04979 2.85445 Item Value Threshold Converged? Maximum Force 0.299737 0.000450 NO RMS Force 0.070251 0.000300 NO Maximum Displacement 0.378297 0.001800 NO RMS Displacement 0.068180 0.001200 NO Predicted change in Energy=-7.307344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.867968 -0.196076 -0.103649 2 6 0 -4.302282 0.549916 1.107788 3 6 0 -4.156255 0.724093 -1.195740 4 6 0 -6.317675 -0.050715 0.372200 5 6 0 -5.711052 0.391339 1.709865 6 6 0 -3.679315 1.607118 0.059943 7 6 0 -2.974963 -0.389127 1.005754 8 6 0 -4.182065 -1.598632 -0.109170 9 8 0 -3.707185 -1.897247 -1.269250 10 8 0 -2.394892 0.772287 0.286986 11 6 0 -2.583839 0.500894 -1.313287 12 1 0 -6.848842 0.807993 -0.041810 13 1 0 -6.905793 -0.964578 0.400482 14 1 0 -5.751351 -0.420837 2.442710 15 1 0 -6.183225 1.300761 2.085403 16 1 0 -4.319128 0.789631 -2.254762 17 1 0 -3.393201 2.654845 0.030314 18 1 0 -1.665816 -0.024905 -1.448739 19 1 0 -2.409032 1.528219 -1.657918 20 1 0 -2.435262 -0.818994 1.812258 21 1 0 -4.554164 -2.314925 0.642723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531040 0.000000 3 C 1.595591 2.314714 0.000000 4 C 1.532714 2.227927 2.780378 0.000000 5 C 2.084390 1.540220 3.312198 1.533868 0.000000 6 C 2.165910 1.613611 1.607465 3.131591 2.885882 7 C 2.202615 1.629106 2.735194 3.419011 2.931054 8 C 1.561300 2.472185 2.564440 2.681155 3.099463 9 O 2.366437 3.463099 2.660544 3.594259 4.257726 10 O 2.684480 2.088373 2.302867 4.009093 3.628584 11 C 2.676982 2.969352 1.592522 4.133603 4.350966 12 H 2.221676 2.805913 2.930635 1.091294 2.129914 13 H 2.235503 3.093905 3.599930 1.087119 2.231682 14 H 2.704594 2.196402 4.134430 2.178238 1.094676 15 H 2.960131 2.248877 3.899623 2.186236 1.091341 16 H 2.429019 3.371126 1.073477 3.406069 4.220706 17 H 3.212575 2.533398 2.411071 3.998687 3.649217 18 H 3.477405 3.717150 2.612909 4.995626 5.149172 19 H 3.381614 3.491504 1.978134 4.678879 4.851576 20 H 3.158605 2.419908 3.793545 4.211550 3.493736 21 H 2.268273 2.913253 3.574061 2.882672 3.130661 6 7 8 9 10 6 C 0.000000 7 C 2.318548 0.000000 8 C 3.249338 2.040357 0.000000 9 O 3.748080 2.825990 1.288591 0.000000 10 O 1.548624 1.483912 2.995362 3.357141 0.000000 11 C 2.075948 2.514571 2.900385 2.648570 1.634083 12 H 3.270299 4.187771 3.592782 4.323765 4.466213 13 H 4.140018 4.018572 2.842616 3.726791 4.835061 14 H 3.752801 3.126368 3.218999 4.487432 4.163714 15 H 3.235106 3.783426 4.150576 5.254686 4.226708 16 H 2.536831 3.718497 3.213433 2.926606 3.188021 17 H 1.086495 3.223690 4.328260 4.744365 2.146282 18 H 2.998967 2.805541 3.256160 2.775801 2.044458 19 H 2.137965 3.330412 3.914009 3.683759 2.086692 20 H 3.241033 1.061372 2.711281 3.503728 2.204599 21 H 4.060470 2.516816 1.103121 2.132480 3.784163 11 12 13 14 15 11 C 0.000000 12 H 4.461078 0.000000 13 H 4.874823 1.827805 0.000000 14 H 4.999023 2.981165 2.408129 0.000000 15 H 5.014625 2.282740 2.914246 1.810548 0.000000 16 H 1.995238 3.361093 4.101025 5.057938 4.751121 17 H 2.664552 3.918868 5.057228 4.565123 3.720373 18 H 1.066573 5.434789 5.635598 5.656124 5.886811 19 H 1.097600 4.779378 5.538223 5.637825 5.320595 20 H 3.396057 5.056120 4.690412 3.398889 4.314534 21 H 3.954364 3.935320 2.722550 2.874156 4.219994 16 17 18 19 20 16 H 0.000000 17 H 3.091592 0.000000 18 H 2.890192 3.514615 0.000000 19 H 2.133121 2.255660 1.734451 0.000000 20 H 4.762067 4.020016 3.443359 4.189536 0.000000 21 H 4.253109 5.140184 4.238038 4.966316 2.845236 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618911 0.409541 0.392090 2 6 0 -0.715811 -0.833488 -0.496491 3 6 0 0.585797 -0.134838 1.285533 4 6 0 -2.102157 0.360072 0.775168 5 6 0 -2.240422 -0.663625 -0.358709 6 6 0 0.395723 -1.502703 0.462877 7 6 0 0.439634 -0.186373 -1.445267 8 6 0 -0.083680 1.556376 -0.522215 9 8 0 0.901309 2.184773 0.021274 10 8 0 1.351592 -1.068258 -0.675458 11 6 0 1.989658 -0.174633 0.534722 12 1 0 -2.313820 -0.161779 1.709937 13 1 0 -2.660486 1.283971 0.646686 14 1 0 -2.680486 -0.201838 -1.248323 15 1 0 -2.799797 -1.544812 -0.039906 16 1 0 0.985619 0.241495 2.207958 17 1 0 0.700320 -2.492176 0.792475 18 1 0 2.826836 0.185828 -0.019155 19 1 0 2.357425 -1.004574 1.151707 20 1 0 0.477228 -0.204808 -2.505813 21 1 0 -0.815041 1.984594 -1.228343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8115723 1.4023436 1.1221333 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 369.1365168264 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.001897 -0.005541 -0.008431 Ang= 1.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.002843 0.005234 0.006858 Ang= -1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.256770695100 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0072 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 -0.007247383 -0.015568884 -0.062546781 2 6 0.013183826 -0.017923695 -0.018445142 3 6 0.036280684 -0.036791005 0.040701028 4 6 0.009845605 0.002688393 -0.008125072 5 6 0.013042655 0.016318485 0.023744605 6 6 -0.032741495 -0.016662003 0.035822673 7 6 -0.056997392 0.019718345 0.026783106 8 6 0.012244707 0.009883893 -0.066052552 9 8 -0.016965084 0.001102732 0.068914599 10 8 0.037966069 0.007210826 -0.038681724 11 6 0.009292644 0.029496152 0.036174222 12 1 -0.007314868 -0.004662356 -0.011305192 13 1 -0.003419333 -0.000114903 -0.004277015 14 1 0.001918641 0.002400225 0.007852463 15 1 0.003359676 0.001672049 0.006801482 16 1 -0.034111529 0.014605715 0.000976537 17 1 -0.009636892 -0.005914399 0.007681922 18 1 -0.015098936 -0.031670481 -0.015160620 19 1 0.026782028 0.008600908 -0.018489348 20 1 0.006118131 0.010989291 -0.005853354 21 1 0.013498247 0.004620712 -0.006515837 ------------------------------------------------------------------- Cartesian Forces: Max 0.068914599 RMS 0.024362343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071198911 RMS 0.014408541 Search for a local minimum. Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 ITU= 0 -1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.00449 0.00866 0.01037 0.01466 Eigenvalues --- 0.02165 0.02256 0.02439 0.02832 0.03315 Eigenvalues --- 0.03430 0.03758 0.04194 0.04320 0.04379 Eigenvalues --- 0.05053 0.05190 0.05449 0.06177 0.06364 Eigenvalues --- 0.06472 0.07148 0.07615 0.08232 0.08247 Eigenvalues --- 0.09141 0.09280 0.09664 0.10411 0.11216 Eigenvalues --- 0.11539 0.12273 0.13124 0.13642 0.13929 Eigenvalues --- 0.15354 0.16809 0.20381 0.23595 0.25851 Eigenvalues --- 0.26286 0.29374 0.30377 0.35141 0.36471 Eigenvalues --- 0.36917 0.37162 0.37196 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37268 0.37983 0.41247 Eigenvalues --- 0.74907 1.61753 RFO step: Lambda=-8.57279287D-02 EMin= 4.06428322D-03 Quartic linear search produced a step of -0.00254. Iteration 1 RMS(Cart)= 0.07567620 RMS(Int)= 0.00470731 Iteration 2 RMS(Cart)= 0.00409577 RMS(Int)= 0.00138995 Iteration 3 RMS(Cart)= 0.00003141 RMS(Int)= 0.00138952 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00138952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89325 0.01352 -0.00006 0.06401 0.06316 2.95641 R2 3.01523 -0.04456 -0.00014 -0.02229 -0.02149 2.99374 R3 2.89641 -0.00727 0.00000 0.00364 0.00306 2.89947 R4 2.95043 -0.02513 0.00010 -0.04149 -0.03943 2.91100 R5 2.91059 -0.00412 0.00001 -0.01940 -0.01880 2.89180 R6 3.04928 -0.05621 -0.00001 -0.12301 -0.12393 2.92535 R7 3.07856 -0.00746 0.00005 -0.13674 -0.13710 2.94147 R8 3.03767 -0.00326 0.00023 -0.07073 -0.06843 2.96924 R9 2.02858 0.00510 -0.00001 0.00725 0.00724 2.03582 R10 2.89859 0.02981 -0.00001 0.13813 0.13771 3.03630 R11 2.06225 0.00418 -0.00003 0.01609 0.01606 2.07830 R12 2.05436 0.00184 -0.00002 0.00879 0.00878 2.06314 R13 2.06864 0.00341 -0.00002 0.01196 0.01195 2.08058 R14 2.06234 0.00228 -0.00001 0.00848 0.00847 2.07080 R15 2.05318 -0.00845 0.00000 -0.02436 -0.02436 2.02882 R16 3.85572 0.00360 -0.00004 0.01270 0.01155 3.86726 R17 2.80419 0.04419 -0.00006 0.07766 0.07851 2.88270 R18 2.00570 -0.00579 0.00004 -0.01990 -0.01986 1.98584 R19 2.43508 -0.07120 -0.00007 -0.07502 -0.07492 2.36016 R20 2.08460 -0.01199 0.00000 -0.01773 -0.01772 2.06688 R21 5.00507 0.00897 -0.00005 -0.00944 -0.01057 4.99450 R22 3.08797 -0.00261 0.00056 -0.09945 -0.09907 2.98890 R23 2.01553 0.00454 -0.00001 0.01122 0.01121 2.02674 R24 2.07416 0.01812 0.00002 0.02990 0.02992 2.10408 A1 1.66671 -0.00414 0.00006 -0.04714 -0.04734 1.61937 A2 1.62843 0.00308 0.00005 -0.01732 -0.01643 1.61200 A3 1.85270 -0.00614 0.00003 -0.03094 -0.03031 1.82239 A4 2.18915 -0.00751 -0.00008 0.02424 0.02229 2.21144 A5 1.89619 0.01600 0.00007 0.01002 0.00853 1.90472 A6 2.09649 -0.00574 -0.00005 0.01098 0.00907 2.10556 A7 1.49191 0.00268 -0.00004 0.04276 0.04231 1.53422 A8 1.51883 -0.00118 0.00005 -0.00074 -0.00066 1.51817 A9 1.54141 0.00276 -0.00003 0.00654 0.00470 1.54611 A10 2.31098 -0.01056 0.00000 0.00091 0.00026 2.31124 A11 2.36080 0.00020 -0.00007 0.04309 0.04243 2.40323 A12 1.59323 0.01152 0.00006 -0.03182 -0.03271 1.56052 A13 1.48517 -0.00050 -0.00001 0.00767 0.00732 1.49249 A14 2.26889 -0.00802 0.00003 -0.03455 -0.03836 2.23053 A15 2.46886 0.00329 0.00002 -0.01600 -0.01990 2.44895 A16 1.49474 -0.00155 -0.00005 0.01168 0.01079 1.50553 A17 2.00118 -0.00024 0.00001 -0.00318 -0.00355 1.99763 A18 2.02644 0.00042 -0.00001 -0.00301 -0.00300 2.02344 A19 1.87190 0.00549 0.00000 0.02678 0.02663 1.89852 A20 2.01920 0.00241 -0.00003 0.01628 0.01687 2.03608 A21 1.99108 -0.00464 0.00004 -0.03145 -0.03191 1.95917 A22 1.62132 -0.00395 0.00003 -0.03551 -0.03504 1.58629 A23 1.95170 0.00013 0.00001 0.00073 0.00094 1.95264 A24 2.03135 -0.00067 -0.00001 -0.00059 -0.00014 2.03122 A25 1.93419 0.00386 -0.00004 0.02835 0.02836 1.96255 A26 1.94888 0.00490 -0.00003 0.03396 0.03317 1.98205 A27 1.95192 -0.00352 0.00003 -0.02313 -0.02375 1.92817 A28 1.60361 0.00514 -0.00009 0.03567 0.03564 1.63925 A29 2.42064 -0.01269 0.00008 -0.06299 -0.06262 2.35801 A30 2.19760 0.00669 0.00004 0.01595 0.01536 2.21295 A31 1.46450 -0.00739 0.00003 0.01257 0.01348 1.47797 A32 1.46830 0.05207 0.00011 0.11132 0.11428 1.58258 A33 2.21450 -0.01501 -0.00013 -0.02313 -0.02401 2.19048 A34 2.01589 0.00033 0.00009 -0.04604 -0.04948 1.96642 A35 2.06686 0.00823 -0.00006 0.01796 0.01713 2.08399 A36 2.07862 -0.02303 -0.00002 -0.03170 -0.03423 2.04439 A37 1.29268 0.00702 -0.00003 -0.01206 -0.01318 1.27949 A38 1.95332 0.02055 0.00014 0.03392 0.03413 1.98744 A39 2.01830 -0.01451 -0.00008 0.00422 0.00494 2.02324 A40 1.99466 -0.00255 0.00001 0.01146 0.01244 2.00710 A41 1.78444 -0.00065 0.00006 -0.01238 -0.01231 1.77214 A42 2.19872 -0.00635 -0.00008 -0.02518 -0.02646 2.17225 A43 1.53223 0.02729 0.00009 0.02592 0.02730 1.55954 A44 1.87461 -0.00031 -0.00009 0.04607 0.04940 1.92402 A45 1.75497 -0.01237 -0.00007 -0.01276 -0.01605 1.73893 A46 1.49152 -0.02885 0.00030 -0.18434 -0.17873 1.31279 A47 2.73950 0.01355 -0.00019 0.07101 0.06993 2.80943 A48 1.67772 0.02519 0.00004 0.11229 0.11044 1.78816 A49 1.70482 0.00447 0.00013 -0.00879 -0.01325 1.69157 A50 1.85924 0.00873 -0.00010 0.06090 0.06509 1.92433 D1 2.41616 -0.00666 -0.00003 0.01798 0.01762 2.43378 D2 0.09548 0.00425 -0.00003 0.02313 0.02256 0.11804 D3 -1.49932 -0.00718 -0.00009 0.05533 0.05556 -1.44376 D4 0.21568 0.00105 0.00003 0.00285 0.00265 0.21832 D5 -2.10500 0.01196 0.00003 0.00799 0.00758 -2.09742 D6 2.58338 0.00053 -0.00003 0.04020 0.04058 2.62396 D7 -1.92558 0.00759 0.00007 0.00555 0.00593 -1.91965 D8 2.03693 0.01850 0.00007 0.01069 0.01087 2.04780 D9 0.44213 0.00707 0.00001 0.04290 0.04386 0.48599 D10 -0.09607 -0.00260 0.00004 -0.02156 -0.02041 -0.11649 D11 -2.92883 0.00861 -0.00010 0.08341 0.08338 -2.84545 D12 1.61465 -0.00328 0.00012 -0.07281 -0.07254 1.54211 D13 -1.21811 0.00793 -0.00002 0.03216 0.03126 -1.18685 D14 -2.00043 0.00213 -0.00003 0.02800 0.02864 -1.97178 D15 1.45000 0.01334 -0.00017 0.13297 0.13244 1.58244 D16 -0.21653 0.00145 -0.00004 0.00854 0.00845 -0.20808 D17 1.65088 0.00678 -0.00006 0.04319 0.04247 1.69335 D18 -2.25056 -0.00054 0.00002 -0.01525 -0.01556 -2.26613 D19 -1.94678 0.00563 -0.00013 0.07542 0.07642 -1.87037 D20 -0.07936 0.01096 -0.00015 0.11007 0.11043 0.03107 D21 2.30237 0.00364 -0.00007 0.05163 0.05240 2.35478 D22 1.71784 -0.00550 0.00001 -0.03631 -0.03571 1.68213 D23 -2.69793 -0.00017 -0.00001 -0.00166 -0.00170 -2.69962 D24 -0.31619 -0.00748 0.00007 -0.06010 -0.05973 -0.37591 D25 -0.36305 -0.00366 -0.00002 -0.01768 -0.01680 -0.37985 D26 -2.28733 0.00005 0.00000 -0.02097 -0.02063 -2.30796 D27 1.31550 0.00218 0.00005 -0.03816 -0.03805 1.27745 D28 1.41211 -0.00492 0.00008 -0.07919 -0.07844 1.33367 D29 -0.51217 -0.00121 0.00010 -0.08249 -0.08227 -0.59444 D30 3.09065 0.00092 0.00015 -0.09967 -0.09968 2.99097 D31 -2.17349 -0.00085 -0.00007 0.01958 0.01975 -2.15373 D32 2.18542 0.00286 -0.00005 0.01628 0.01593 2.20134 D33 -0.49494 0.00499 0.00000 -0.00090 -0.00149 -0.49643 D34 -0.21543 0.00183 -0.00003 0.00748 0.00725 -0.20818 D35 1.77085 0.00430 -0.00006 0.02255 0.02269 1.79354 D36 -2.23925 -0.00136 -0.00001 -0.01110 -0.01093 -2.25018 D37 1.21210 0.00495 -0.00001 0.04623 0.04557 1.25767 D38 -3.08481 0.00741 -0.00003 0.06130 0.06102 -3.02379 D39 -0.81173 0.00176 0.00001 0.02765 0.02739 -0.78433 D40 -1.66426 -0.00484 0.00004 -0.03704 -0.03773 -1.70199 D41 0.32201 -0.00238 0.00002 -0.02197 -0.02229 0.29973 D42 2.59510 -0.00803 0.00006 -0.05563 -0.05591 2.53919 D43 -0.09439 -0.00296 0.00004 -0.02491 -0.02477 -0.11916 D44 2.66120 -0.00184 0.00011 -0.04408 -0.04313 2.61808 D45 -1.51017 -0.00758 0.00006 -0.08256 -0.08188 -1.59205 D46 1.24542 -0.00646 0.00013 -0.10173 -0.10024 1.14518 D47 1.44581 -0.00083 0.00001 -0.01670 -0.01835 1.42745 D48 -2.08179 0.00029 0.00008 -0.03586 -0.03671 -2.11850 D49 -0.32179 -0.00268 -0.00002 -0.02696 -0.02724 -0.34904 D50 1.71157 -0.00998 0.00006 -0.09501 -0.09355 1.61803 D51 -2.43752 -0.00236 0.00007 -0.05277 -0.05190 -2.48943 D52 1.10685 0.00394 -0.00010 0.03344 0.03335 1.14019 D53 3.14021 -0.00336 -0.00002 -0.03460 -0.03296 3.10726 D54 -1.00889 0.00427 -0.00001 0.00763 0.00869 -1.00020 D55 -1.83992 -0.00121 -0.00006 -0.02736 -0.02752 -1.86744 D56 0.19344 -0.00851 0.00001 -0.09540 -0.09382 0.09962 D57 2.32753 -0.00089 0.00003 -0.05317 -0.05218 2.27535 D58 0.09077 0.00461 -0.00004 0.02657 0.02710 0.11787 D59 -2.73894 0.00994 -0.00011 0.06861 0.06933 -2.66961 D60 2.84940 -0.01392 0.00013 -0.10956 -0.10917 2.74023 D61 0.01969 -0.00859 0.00006 -0.06753 -0.06694 -0.04725 D62 0.21514 -0.00019 0.00003 -0.00237 -0.00249 0.21265 D63 -1.78631 0.00052 0.00001 0.00599 0.00612 -1.78019 D64 2.30829 -0.00145 0.00002 -0.01059 -0.01097 2.29732 D65 -1.78302 0.00022 0.00003 -0.00416 -0.00414 -1.78716 D66 2.49871 0.00093 0.00001 0.00420 0.00447 2.50319 D67 0.31013 -0.00105 0.00002 -0.01238 -0.01262 0.29751 D68 2.25614 -0.00011 -0.00001 0.00269 0.00259 2.25874 D69 0.25469 0.00060 -0.00003 0.01105 0.01121 0.26590 D70 -1.93390 -0.00137 -0.00001 -0.00553 -0.00588 -1.93978 D71 0.32826 0.00658 0.00000 0.04111 0.04269 0.37094 D72 2.20063 0.03246 0.00014 0.07227 0.07356 2.27419 D73 -1.65245 0.02082 0.00010 0.03536 0.03606 -1.61640 D74 -1.07688 -0.04817 -0.00013 -0.09895 -0.09692 -1.17380 D75 0.79550 -0.02229 0.00001 -0.06780 -0.06604 0.72945 D76 -3.05759 -0.03393 -0.00003 -0.10470 -0.10354 3.12205 D77 2.57873 -0.01311 -0.00015 0.02696 0.02804 2.60676 D78 -1.83208 0.01277 -0.00001 0.05812 0.05891 -1.77317 D79 0.59802 0.00114 -0.00005 0.02121 0.02141 0.61942 D80 -1.66943 -0.00694 -0.00017 -0.01661 -0.01346 -1.68289 D81 -0.26666 0.01080 -0.00009 0.06185 0.05889 -0.20777 D82 2.35726 -0.01473 -0.00008 -0.04957 -0.04684 2.31042 D83 0.84888 0.02499 0.00005 0.01399 0.01433 0.86321 D84 -0.57830 0.00962 0.00003 0.01044 0.01135 -0.56694 D85 -2.81147 0.02120 0.00001 0.04533 0.04563 -2.76584 D86 0.48195 -0.00653 -0.00010 0.00732 0.00457 0.48652 D87 2.14699 0.01473 -0.00001 0.08944 0.09278 2.23976 D88 -1.99216 -0.01970 0.00021 -0.13784 -0.14092 -2.13308 D89 -0.04020 0.00235 0.00009 -0.03145 -0.02935 -0.06955 D90 -1.54993 0.02848 -0.00022 0.13791 0.13915 -1.41079 D91 2.85445 0.01445 -0.00014 0.05737 0.05306 2.90752 Item Value Threshold Converged? Maximum Force 0.071199 0.000450 NO RMS Force 0.014409 0.000300 NO Maximum Displacement 0.393184 0.001800 NO RMS Displacement 0.075715 0.001200 NO Predicted change in Energy=-6.243312D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.878700 -0.205316 -0.138318 2 6 0 -4.326916 0.536585 1.123692 3 6 0 -4.113441 0.759165 -1.135262 4 6 0 -6.330923 -0.067716 0.337383 5 6 0 -5.714437 0.383888 1.750751 6 6 0 -3.730800 1.580539 0.148395 7 6 0 -3.021627 -0.302100 0.998391 8 6 0 -4.172258 -1.574062 -0.117939 9 8 0 -3.679266 -1.904821 -1.216764 10 8 0 -2.375395 0.795686 0.159184 11 6 0 -2.527826 0.468495 -1.380735 12 1 0 -6.874555 0.782589 -0.099636 13 1 0 -6.923987 -0.984339 0.332087 14 1 0 -5.740236 -0.424204 2.498092 15 1 0 -6.168709 1.295191 2.155711 16 1 0 -4.297476 0.902614 -2.186997 17 1 0 -3.512542 2.630526 0.198550 18 1 0 -1.733916 -0.232969 -1.547842 19 1 0 -2.239646 1.474591 -1.760811 20 1 0 -2.461780 -0.683531 1.801754 21 1 0 -4.518866 -2.279753 0.642415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564465 0.000000 3 C 1.584217 2.279910 0.000000 4 C 1.534333 2.235958 2.787408 0.000000 5 C 2.148069 1.530273 3.321610 1.606739 0.000000 6 C 2.142231 1.548030 1.571256 3.084332 2.816795 7 C 2.179494 1.556558 2.621225 3.382796 2.878863 8 C 1.540435 2.453650 2.546047 2.671372 3.115106 9 O 2.343076 3.443493 2.700365 3.580728 4.264534 10 O 2.712387 2.192223 2.167425 4.052582 3.721809 11 C 2.743033 3.084399 1.630620 4.207493 4.468540 12 H 2.227305 2.836814 2.949037 1.099791 2.220083 13 H 2.238606 3.112013 3.618299 1.091764 2.312501 14 H 2.782231 2.193072 4.153081 2.268184 1.100998 15 H 3.029556 2.243378 3.916880 2.278189 1.095823 16 H 2.400503 3.330992 1.077308 3.383629 4.216955 17 H 3.165733 2.429749 2.375316 3.904236 3.507856 18 H 3.446330 3.801704 2.610879 4.971303 5.206321 19 H 3.524085 3.681971 2.101013 4.849709 5.059138 20 H 3.135933 2.329632 3.665437 4.182569 3.423706 21 H 2.245510 2.863605 3.543942 2.875709 3.122944 6 7 8 9 10 6 C 0.000000 7 C 2.183976 0.000000 8 C 3.196455 2.046468 0.000000 9 O 3.743534 2.812136 1.248943 0.000000 10 O 1.566280 1.525457 2.986840 3.299400 0.000000 11 C 2.240988 2.549098 2.910472 2.642977 1.581658 12 H 3.252912 4.150574 3.585602 4.322039 4.506617 13 H 4.099852 4.017191 2.849966 3.711394 4.887542 14 H 3.684820 3.107225 3.259500 4.498886 4.275602 15 H 3.170826 3.714142 4.169881 5.273612 4.315652 16 H 2.496950 3.636733 3.229644 3.034011 3.034863 17 H 1.073604 3.079130 4.267780 4.753975 2.159003 18 H 3.186467 2.854169 3.128684 2.586326 2.093696 19 H 2.424837 3.373622 3.965892 3.713343 2.041010 20 H 3.077340 1.050862 2.721030 3.476388 2.212144 21 H 3.970762 2.505903 1.093743 2.074138 3.779722 11 12 13 14 15 11 C 0.000000 12 H 4.542457 0.000000 13 H 4.936670 1.819578 0.000000 14 H 5.114859 3.080782 2.531125 0.000000 15 H 5.142558 2.418175 3.015345 1.804752 0.000000 16 H 1.992530 3.318556 4.099382 5.078588 4.744970 17 H 2.852751 3.847975 4.972226 4.425142 3.559328 18 H 1.072506 5.436435 5.570954 5.697082 5.976534 19 H 1.113434 4.971997 5.689430 5.830764 5.550573 20 H 3.385228 5.023682 4.707622 3.361608 4.216864 21 H 3.950980 3.934190 2.749365 2.894537 4.218088 16 17 18 19 20 16 H 0.000000 17 H 3.048382 0.000000 18 H 2.875744 3.796446 0.000000 19 H 2.177948 2.606827 1.793566 0.000000 20 H 4.668594 3.828490 3.457251 4.171175 0.000000 21 H 4.264041 5.031952 4.091759 5.006539 2.850192 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600979 0.448528 0.422112 2 6 0 -0.770472 -0.804621 -0.498997 3 6 0 0.597365 -0.207237 1.224413 4 6 0 -2.083603 0.437759 0.816938 5 6 0 -2.284639 -0.621750 -0.374127 6 6 0 0.274489 -1.506544 0.401979 7 6 0 0.385469 -0.259763 -1.387706 8 6 0 -0.045454 1.539425 -0.512915 9 8 0 0.940054 2.149760 -0.048025 10 8 0 1.403466 -1.071226 -0.592578 11 6 0 2.069392 -0.170326 0.523918 12 1 0 -2.296327 -0.060784 1.773884 13 1 0 -2.610371 1.389145 0.720344 14 1 0 -2.718242 -0.162927 -1.276161 15 1 0 -2.859438 -1.507260 -0.080351 16 1 0 0.993690 0.091647 2.180544 17 1 0 0.461875 -2.520330 0.701563 18 1 0 2.814925 0.368319 -0.027727 19 1 0 2.539969 -0.998029 1.101153 20 1 0 0.432950 -0.325819 -2.435414 21 1 0 -0.756594 1.964944 -1.226700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8600610 1.3894960 1.1055667 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 369.2411812920 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.003965 -0.003264 0.011280 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.205944905034 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011467554 -0.000070969 -0.036261126 2 6 0.010211281 -0.016875233 -0.022658538 3 6 0.020219585 -0.034260222 -0.004861883 4 6 0.017564144 0.012631347 0.015112585 5 6 0.001679938 0.003456061 -0.007251413 6 6 0.000465884 0.003010513 -0.006051034 7 6 -0.021920122 -0.004860023 0.026203617 8 6 -0.000226883 0.004687244 -0.032335132 9 8 0.000873919 -0.006772747 0.024993216 10 8 0.024504178 0.003848257 0.011553659 11 6 -0.015062559 0.040483606 0.048575218 12 1 -0.001766410 -0.006733946 -0.003261896 13 1 0.000564496 0.002924522 0.000257376 14 1 -0.000608787 0.003294137 -0.000285116 15 1 0.002356295 -0.002432970 0.000031961 16 1 -0.034061772 0.015602249 0.003245354 17 1 -0.005428543 0.000500791 0.004538197 18 1 -0.019298649 -0.020946947 -0.008712324 19 1 0.011705753 -0.005618047 -0.010959619 20 1 0.010116162 0.006359370 -0.002595923 21 1 0.009579645 0.001773006 0.000722820 ------------------------------------------------------------------- Cartesian Forces: Max 0.048575218 RMS 0.015758367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035271232 RMS 0.007781996 Search for a local minimum. Step number 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -5.08D-02 DEPred=-6.24D-02 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 6.79D-01 DXNew= 1.2000D+00 2.0366D+00 Trust test= 8.14D-01 RLast= 6.79D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00423 0.00599 0.00856 0.01074 0.01427 Eigenvalues --- 0.02006 0.02111 0.02478 0.02895 0.03253 Eigenvalues --- 0.03434 0.03788 0.04292 0.04414 0.04696 Eigenvalues --- 0.04924 0.05145 0.05673 0.06162 0.06246 Eigenvalues --- 0.06502 0.07118 0.07825 0.08083 0.08289 Eigenvalues --- 0.09083 0.09396 0.09929 0.10234 0.10399 Eigenvalues --- 0.11752 0.12016 0.12996 0.13450 0.14694 Eigenvalues --- 0.15028 0.18167 0.20135 0.25557 0.26001 Eigenvalues --- 0.27548 0.29328 0.33412 0.34746 0.36023 Eigenvalues --- 0.37114 0.37168 0.37200 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37396 0.39462 0.42649 Eigenvalues --- 0.65371 2.44448 RFO step: Lambda=-6.62619691D-02 EMin= 4.23314892D-03 Quartic linear search produced a step of 0.20855. Iteration 1 RMS(Cart)= 0.07291727 RMS(Int)= 0.00793779 Iteration 2 RMS(Cart)= 0.00812147 RMS(Int)= 0.00201495 Iteration 3 RMS(Cart)= 0.00010780 RMS(Int)= 0.00201224 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00201224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95641 0.00751 0.01317 0.04094 0.05298 3.00939 R2 2.99374 -0.01711 -0.00448 -0.04903 -0.05282 2.94091 R3 2.89947 -0.01109 0.00064 -0.02271 -0.02121 2.87826 R4 2.91100 -0.00943 -0.00822 0.00760 -0.00006 2.91094 R5 2.89180 -0.00694 -0.00392 -0.02313 -0.02811 2.86369 R6 2.92535 0.00136 -0.02585 -0.02907 -0.05558 2.86978 R7 2.94147 -0.00751 -0.02859 -0.08573 -0.11564 2.82583 R8 2.96924 0.01164 -0.01427 0.03061 0.01802 2.98726 R9 2.03582 0.00473 0.00151 -0.00351 -0.00200 2.03382 R10 3.03630 -0.01102 0.02872 -0.06212 -0.03291 3.00338 R11 2.07830 -0.00304 0.00335 -0.00344 -0.00010 2.07821 R12 2.06314 -0.00276 0.00183 -0.00381 -0.00198 2.06115 R13 2.08058 -0.00260 0.00249 -0.00198 0.00051 2.08109 R14 2.07080 -0.00299 0.00177 -0.00344 -0.00167 2.06914 R15 2.02882 -0.00040 -0.00508 -0.01119 -0.01627 2.01255 R16 3.86726 0.00787 0.00241 0.04386 0.04535 3.91261 R17 2.88270 -0.00816 0.01637 -0.00281 0.01306 2.89575 R18 1.98584 0.00110 -0.00414 0.00169 -0.00245 1.98339 R19 2.36016 -0.03527 -0.01563 -0.11830 -0.13253 2.22763 R20 2.06688 -0.00368 -0.00370 -0.00938 -0.01307 2.05380 R21 4.99450 0.00645 -0.00220 0.07018 0.06814 5.06264 R22 2.98890 -0.01732 -0.02066 -0.07241 -0.09287 2.89603 R23 2.02674 0.00077 0.00234 0.00704 0.00937 2.03612 R24 2.10408 0.00169 0.00624 0.01797 0.02421 2.12830 A1 1.61937 0.00376 -0.00987 0.00815 -0.00085 1.61852 A2 1.61200 -0.00139 -0.00343 -0.02431 -0.02875 1.58325 A3 1.82239 -0.00542 -0.00632 -0.03259 -0.03831 1.78408 A4 2.21144 -0.00783 0.00465 -0.03985 -0.03674 2.17469 A5 1.90472 0.00693 0.00178 0.04663 0.04771 1.95242 A6 2.10556 0.00166 0.00189 0.00982 0.01057 2.11613 A7 1.53422 -0.00434 0.00882 -0.00521 0.00466 1.53888 A8 1.51817 -0.00191 -0.00014 -0.00668 -0.00782 1.51035 A9 1.54611 0.00813 0.00098 0.05417 0.05474 1.60085 A10 2.31124 -0.01082 0.00005 -0.03428 -0.03439 2.27685 A11 2.40323 -0.00099 0.00885 -0.02442 -0.01740 2.38582 A12 1.56052 0.01192 -0.00682 0.06440 0.05754 1.61806 A13 1.49249 0.00268 0.00153 0.00319 0.00288 1.49537 A14 2.23053 -0.00868 -0.00800 -0.04778 -0.06368 2.16685 A15 2.44895 -0.00019 -0.00415 -0.02639 -0.04011 2.40884 A16 1.50553 0.00300 0.00225 0.02800 0.03070 1.53623 A17 1.99763 -0.00134 -0.00074 -0.00899 -0.01106 1.98657 A18 2.02344 0.00024 -0.00063 0.00281 0.00224 2.02568 A19 1.89852 0.00260 0.00555 0.01340 0.01947 1.91799 A20 2.03608 -0.00197 0.00352 -0.00375 -0.00112 2.03496 A21 1.95917 -0.00148 -0.00666 -0.01985 -0.02656 1.93260 A22 1.58629 0.00365 -0.00731 0.01236 0.00402 1.59030 A23 1.95264 -0.00125 0.00020 -0.00397 -0.00399 1.94865 A24 2.03122 -0.00087 -0.00003 0.00156 0.00238 2.03360 A25 1.96255 0.00088 0.00591 0.00331 0.00941 1.97196 A26 1.98205 -0.00179 0.00692 0.00096 0.00817 1.99022 A27 1.92817 -0.00010 -0.00495 -0.01011 -0.01544 1.91273 A28 1.63925 -0.00442 0.00743 0.00452 0.01273 1.65198 A29 2.35801 -0.00512 -0.01306 -0.05843 -0.07277 2.28525 A30 2.21295 0.00607 0.00320 0.01410 0.01107 2.22402 A31 1.47797 -0.00537 0.00281 -0.00260 -0.00026 1.47772 A32 1.58258 -0.00209 0.02383 0.00741 0.03188 1.61446 A33 2.19048 0.00865 -0.00501 0.03615 0.03149 2.22197 A34 1.96642 0.01014 -0.01032 0.03207 0.02025 1.98667 A35 2.08399 0.00438 0.00357 0.02857 0.03076 2.11474 A36 2.04439 -0.01312 -0.00714 -0.07775 -0.08493 1.95946 A37 1.27949 0.00592 -0.00275 0.01822 0.01430 1.29380 A38 1.98744 -0.00219 0.00712 0.02340 0.03038 2.01783 A39 2.02324 0.00150 0.00103 0.01197 0.01231 2.03554 A40 2.00710 0.00282 0.00259 0.01321 0.01504 2.02213 A41 1.77214 -0.00833 -0.00257 -0.05484 -0.05659 1.71554 A42 2.17225 0.00129 -0.00552 -0.01417 -0.02084 2.15142 A43 1.55954 -0.00773 0.00569 -0.03888 -0.03291 1.52663 A44 1.92402 -0.01636 0.01030 -0.04863 -0.03971 1.88431 A45 1.73893 0.01023 -0.00335 0.02945 0.02340 1.76233 A46 1.31279 -0.02540 -0.03727 -0.19728 -0.23239 1.08041 A47 2.80943 -0.00367 0.01458 -0.01386 -0.00622 2.80321 A48 1.78816 0.01249 0.02303 0.10772 0.12261 1.91077 A49 1.69157 -0.00262 -0.00276 0.02970 0.01929 1.71086 A50 1.92433 0.01409 0.01357 0.07240 0.08020 2.00453 D1 2.43378 -0.01027 0.00368 -0.07083 -0.06805 2.36573 D2 0.11804 -0.00003 0.00470 -0.03755 -0.03370 0.08434 D3 -1.44376 -0.01159 0.01159 -0.09937 -0.08825 -1.53201 D4 0.21832 -0.00260 0.00055 -0.02927 -0.02885 0.18947 D5 -2.09742 0.00764 0.00158 0.00401 0.00550 -2.09192 D6 2.62396 -0.00392 0.00846 -0.05781 -0.04905 2.57492 D7 -1.91965 -0.00274 0.00124 -0.02464 -0.02437 -1.94402 D8 2.04780 0.00750 0.00227 0.00864 0.00997 2.05777 D9 0.48599 -0.00406 0.00915 -0.05319 -0.04457 0.44142 D10 -0.11649 0.00047 -0.00426 0.03949 0.03539 -0.08110 D11 -2.84545 0.00984 0.01739 0.16257 0.17847 -2.66698 D12 1.54211 0.00067 -0.01513 0.01062 -0.00430 1.53782 D13 -1.18685 0.01004 0.00652 0.13369 0.13879 -1.04806 D14 -1.97178 0.00380 0.00597 0.06419 0.06978 -1.90200 D15 1.58244 0.01317 0.02762 0.18727 0.21287 1.79531 D16 -0.20808 0.00229 0.00176 0.02565 0.02751 -0.18058 D17 1.69335 0.00641 0.00886 0.05248 0.06182 1.75517 D18 -2.26613 0.00292 -0.00325 0.01492 0.01212 -2.25401 D19 -1.87037 -0.00052 0.01594 0.03812 0.05239 -1.81798 D20 0.03107 0.00360 0.02303 0.06494 0.08670 0.11777 D21 2.35478 0.00011 0.01093 0.02738 0.03700 2.39178 D22 1.68213 -0.00462 -0.00745 -0.02617 -0.03389 1.64823 D23 -2.69962 -0.00050 -0.00035 0.00065 0.00042 -2.69920 D24 -0.37591 -0.00400 -0.01246 -0.03690 -0.04928 -0.42520 D25 -0.37985 0.00553 -0.00350 0.05801 0.05345 -0.32641 D26 -2.30796 -0.00005 -0.00430 0.04047 0.03543 -2.27253 D27 1.27745 -0.00163 -0.00793 0.00072 -0.00785 1.26960 D28 1.33367 0.00973 -0.01636 0.06880 0.05069 1.38436 D29 -0.59444 0.00414 -0.01716 0.05126 0.03268 -0.56176 D30 2.99097 0.00257 -0.02079 0.01152 -0.01060 2.98036 D31 -2.15373 0.01015 0.00412 0.10543 0.10970 -2.04404 D32 2.20134 0.00457 0.00332 0.08789 0.09169 2.29303 D33 -0.49643 0.00299 -0.00031 0.04814 0.04840 -0.44803 D34 -0.20818 0.00250 0.00151 0.02495 0.02667 -0.18151 D35 1.79354 0.00485 0.00473 0.03333 0.03797 1.83151 D36 -2.25018 0.00273 -0.00228 0.01645 0.01433 -2.23586 D37 1.25767 -0.00266 0.00950 0.01561 0.02476 1.28243 D38 -3.02379 -0.00031 0.01273 0.02399 0.03606 -2.98773 D39 -0.78433 -0.00243 0.00571 0.00711 0.01242 -0.77191 D40 -1.70199 -0.00495 -0.00787 -0.05300 -0.06027 -1.76226 D41 0.29973 -0.00260 -0.00465 -0.04462 -0.04897 0.25076 D42 2.53919 -0.00471 -0.01166 -0.06150 -0.07261 2.46658 D43 -0.11916 0.00124 -0.00517 0.04112 0.03595 -0.08321 D44 2.61808 -0.00610 -0.00899 -0.05308 -0.05942 2.55865 D45 -1.59205 0.00737 -0.01708 0.04949 0.03180 -1.56025 D46 1.14518 0.00003 -0.02090 -0.04471 -0.06357 1.08161 D47 1.42745 0.00877 -0.00383 0.09204 0.08741 1.51487 D48 -2.11850 0.00143 -0.00766 -0.00216 -0.00796 -2.12646 D49 -0.34904 0.00403 -0.00568 0.03668 0.03174 -0.31730 D50 1.61803 0.01455 -0.01951 0.06826 0.04923 1.66726 D51 -2.48943 -0.00033 -0.01082 -0.01025 -0.02028 -2.50971 D52 1.14019 0.00665 0.00695 0.09154 0.09866 1.23885 D53 3.10726 0.01718 -0.00687 0.12311 0.11615 -3.05978 D54 -1.00020 0.00229 0.00181 0.04461 0.04663 -0.95357 D55 -1.86744 0.00630 -0.00574 0.04540 0.03846 -1.82898 D56 0.09962 0.01682 -0.01957 0.07698 0.05595 0.15558 D57 2.27535 0.00194 -0.01088 -0.00153 -0.01356 2.26179 D58 0.11787 -0.00029 0.00565 -0.03716 -0.03263 0.08524 D59 -2.66961 0.00963 0.01446 0.06980 0.08658 -2.58303 D60 2.74023 -0.01624 -0.02277 -0.20085 -0.22449 2.51573 D61 -0.04725 -0.00632 -0.01396 -0.09389 -0.10528 -0.15253 D62 0.21265 -0.00125 -0.00052 -0.02126 -0.02275 0.18989 D63 -1.78019 -0.00173 0.00128 -0.02324 -0.02217 -1.80236 D64 2.29732 -0.00084 -0.00229 -0.01296 -0.01578 2.28154 D65 -1.78716 -0.00109 -0.00086 -0.02248 -0.02418 -1.81134 D66 2.50319 -0.00157 0.00093 -0.02446 -0.02360 2.47959 D67 0.29751 -0.00067 -0.00263 -0.01419 -0.01720 0.28031 D68 2.25874 0.00025 0.00054 -0.00390 -0.00385 2.25489 D69 0.26590 -0.00023 0.00234 -0.00588 -0.00327 0.26264 D70 -1.93978 0.00066 -0.00123 0.00440 0.00313 -1.93665 D71 0.37094 -0.00267 0.00890 -0.03644 -0.02914 0.34180 D72 2.27419 -0.00325 0.01534 -0.00533 0.00842 2.28261 D73 -1.61640 -0.00676 0.00752 -0.06365 -0.05647 -1.67287 D74 -1.17380 0.00292 -0.02021 -0.04008 -0.06190 -1.23570 D75 0.72945 0.00234 -0.01377 -0.00897 -0.02434 0.70511 D76 3.12205 -0.00117 -0.02159 -0.06729 -0.08923 3.03282 D77 2.60676 0.00561 0.00585 0.01425 0.01999 2.62675 D78 -1.77317 0.00504 0.01229 0.04536 0.05754 -1.71563 D79 0.61942 0.00152 0.00446 -0.01296 -0.00735 0.61208 D80 -1.68289 0.01706 -0.00281 0.10259 0.10150 -1.58138 D81 -0.20777 0.01008 0.01228 0.10196 0.11468 -0.09309 D82 2.31042 0.01408 -0.00977 0.08961 0.08167 2.39209 D83 0.86321 0.00756 0.00299 0.01883 0.02327 0.88648 D84 -0.56694 0.00048 0.00237 -0.01702 -0.01253 -0.57947 D85 -2.76584 0.00924 0.00952 0.07139 0.08073 -2.68511 D86 0.48652 0.00970 0.00095 0.08716 0.08994 0.57646 D87 2.23976 0.01714 0.01935 0.16794 0.19288 2.43264 D88 -2.13308 -0.01684 -0.02939 -0.20209 -0.22871 -2.36179 D89 -0.06955 -0.00769 -0.00612 -0.09123 -0.09638 -0.16594 D90 -1.41079 0.01506 0.02902 0.09352 0.12996 -1.28082 D91 2.90752 -0.00175 0.01107 -0.01501 0.00039 2.90790 Item Value Threshold Converged? Maximum Force 0.035271 0.000450 NO RMS Force 0.007782 0.000300 NO Maximum Displacement 0.518942 0.001800 NO RMS Displacement 0.074750 0.001200 NO Predicted change in Energy=-5.388704D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.881554 -0.223276 -0.211287 2 6 0 -4.293475 0.518179 1.069518 3 6 0 -4.198449 0.772057 -1.193446 4 6 0 -6.298011 -0.071626 0.327701 5 6 0 -5.663802 0.401745 1.705976 6 6 0 -3.740275 1.551120 0.103489 7 6 0 -3.041884 -0.298848 1.023697 8 6 0 -4.150853 -1.578640 -0.167581 9 8 0 -3.640110 -1.914944 -1.175366 10 8 0 -2.286977 0.779177 0.238759 11 6 0 -2.481366 0.499211 -1.255372 12 1 0 -6.860826 0.755524 -0.128907 13 1 0 -6.900586 -0.980400 0.354039 14 1 0 -5.686685 -0.380315 2.480991 15 1 0 -6.098418 1.324963 2.103053 16 1 0 -4.572088 1.003826 -2.175787 17 1 0 -3.596928 2.600918 0.211152 18 1 0 -1.891705 -0.356390 -1.540297 19 1 0 -2.106449 1.485119 -1.650153 20 1 0 -2.487248 -0.659253 1.838605 21 1 0 -4.465614 -2.277089 0.603318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.592499 0.000000 3 C 1.556264 2.279142 0.000000 4 C 1.523107 2.217280 2.726509 0.000000 5 C 2.162975 1.515398 3.269715 1.589322 0.000000 6 C 2.133093 1.518621 1.580792 3.037366 2.754812 7 C 2.217044 1.495364 2.720332 3.337425 2.798355 8 C 1.540404 2.438730 2.565237 2.669584 3.117876 9 O 2.309193 3.374386 2.744458 3.566717 4.214797 10 O 2.817674 2.187308 2.388512 4.101241 3.701099 11 C 2.715328 2.947747 1.739728 4.171181 4.348216 12 H 2.209605 2.843211 2.867362 1.099741 2.219195 13 H 2.229197 3.091064 3.573144 1.090716 2.295146 14 H 2.814473 2.177288 4.128474 2.259572 1.101267 15 H 3.038744 2.230899 3.844800 2.267636 1.094939 16 H 2.336838 3.293248 1.076251 3.225347 4.077061 17 H 3.131260 2.357916 2.383160 3.801569 3.367912 18 H 3.274628 3.653013 2.591287 4.794376 5.034061 19 H 3.562325 3.621418 2.256879 4.889228 5.009198 20 H 3.181955 2.289170 3.764332 4.141262 3.351686 21 H 2.248274 2.839102 3.549230 2.880575 3.134910 6 7 8 9 10 6 C 0.000000 7 C 2.181035 0.000000 8 C 3.168194 2.070465 0.000000 9 O 3.695823 2.793836 1.178809 0.000000 10 O 1.651142 1.532367 3.032895 3.330017 0.000000 11 C 2.130227 2.478958 2.878878 2.679036 1.532513 12 H 3.228749 4.126078 3.576838 4.312713 4.588664 13 H 4.056962 3.975241 2.861994 3.720639 4.939109 14 H 3.629252 3.020814 3.287810 4.462343 4.234389 15 H 3.100039 3.625489 4.168896 5.223821 4.277915 16 H 2.487276 3.778251 3.298403 3.223143 3.332002 17 H 1.064995 3.062179 4.233081 4.724120 2.243986 18 H 3.123753 2.810745 2.912386 2.370483 2.147275 19 H 2.397708 3.347693 3.970419 3.760049 2.024582 20 H 3.076761 1.049566 2.763627 3.462640 2.160717 21 H 3.928248 2.473291 1.086826 1.994071 3.770959 11 12 13 14 15 11 C 0.000000 12 H 4.529271 0.000000 13 H 4.930412 1.802291 0.000000 14 H 5.000805 3.079010 2.521425 0.000000 15 H 5.004393 2.426349 3.002869 1.794528 0.000000 16 H 2.339427 3.080535 3.969771 4.984351 4.554260 17 H 2.795057 3.764857 4.874465 4.290339 3.385972 18 H 1.077466 5.283989 5.391362 5.529304 5.813551 19 H 1.126246 5.044859 5.751463 5.776183 5.481607 20 H 3.303751 5.000088 4.667400 3.275190 4.128873 21 H 3.885847 3.933184 2.769951 2.935034 4.229661 16 17 18 19 20 16 H 0.000000 17 H 3.033004 0.000000 18 H 3.072212 3.836798 0.000000 19 H 2.566575 2.632677 1.857239 0.000000 20 H 4.819516 3.809030 3.444325 4.112757 0.000000 21 H 4.301066 4.970248 3.861240 4.979759 2.838532 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610005 0.483825 0.449784 2 6 0 -0.689512 -0.794324 -0.496825 3 6 0 0.488300 -0.156664 1.347257 4 6 0 -2.106381 0.399594 0.721113 5 6 0 -2.199718 -0.683509 -0.438249 6 6 0 0.288218 -1.450893 0.461910 7 6 0 0.406935 -0.272278 -1.369398 8 6 0 -0.028060 1.552989 -0.494182 9 8 0 0.894608 2.155096 -0.074968 10 8 0 1.475689 -1.077716 -0.622950 11 6 0 2.015570 -0.205403 0.515557 12 1 0 -2.357372 -0.063198 1.686647 13 1 0 -2.672373 1.320551 0.575672 14 1 0 -2.613872 -0.276994 -1.374203 15 1 0 -2.745925 -1.590282 -0.158404 16 1 0 0.639288 0.087605 2.384490 17 1 0 0.391194 -2.466054 0.766964 18 1 0 2.645655 0.567788 0.108001 19 1 0 2.561209 -1.009657 1.084665 20 1 0 0.491495 -0.368769 -2.411093 21 1 0 -0.693758 1.939945 -1.261191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8333881 1.4074952 1.1269877 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 369.8588768667 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 0.005354 0.016418 -0.008441 Ang= 2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.183660243193 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 1.0051 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 -0.010582615 0.005149643 -0.018525337 2 6 -0.010755353 -0.019806844 -0.018463218 3 6 0.072773930 -0.022872756 0.026718969 4 6 0.005793574 0.009669712 0.009116154 5 6 -0.004669541 0.002878907 0.000873571 6 6 0.005386134 0.015952434 0.002256412 7 6 0.008897765 -0.006462092 0.028361879 8 6 -0.042665226 0.020005072 0.044786547 9 8 0.047151500 -0.034070439 -0.067471324 10 8 -0.028580908 0.009122452 -0.016053180 11 6 -0.036294298 0.033047189 -0.002805659 12 1 -0.002350643 -0.004943955 -0.002053733 13 1 0.000125482 0.000921693 0.000666591 14 1 -0.001398664 0.002090378 -0.000040106 15 1 0.001354443 -0.001349811 0.000299355 16 1 -0.003503442 0.008146977 0.008982487 17 1 0.001049160 0.003979662 0.001268116 18 1 -0.014256161 -0.008263341 -0.002123954 19 1 0.002446351 -0.015703321 -0.006227809 20 1 0.007053426 0.001609591 0.000810163 21 1 0.003025088 0.000898850 0.009624075 ------------------------------------------------------------------- Cartesian Forces: Max 0.072773930 RMS 0.020316114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071454866 RMS 0.013130181 Search for a local minimum. Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.23D-02 DEPred=-5.39D-02 R= 4.14D-01 Trust test= 4.14D-01 RLast= 8.22D-01 DXMaxT set to 1.20D+00 ITU= 0 1 0 -1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00517 0.00839 0.00903 0.01300 0.01753 Eigenvalues --- 0.01772 0.02126 0.02285 0.03001 0.03302 Eigenvalues --- 0.03536 0.03878 0.04405 0.04563 0.04674 Eigenvalues --- 0.05153 0.05320 0.05697 0.05961 0.06122 Eigenvalues --- 0.06582 0.06797 0.07173 0.07709 0.08170 Eigenvalues --- 0.08500 0.09342 0.09766 0.10032 0.11166 Eigenvalues --- 0.11768 0.12135 0.12808 0.13244 0.14422 Eigenvalues --- 0.15290 0.19269 0.23175 0.25939 0.26901 Eigenvalues --- 0.27829 0.29361 0.33722 0.34877 0.36717 Eigenvalues --- 0.37099 0.37170 0.37228 0.37230 0.37230 Eigenvalues --- 0.37232 0.37295 0.37375 0.40798 0.46696 Eigenvalues --- 0.76107 2.59156 RFO step: Lambda=-3.85156783D-02 EMin= 5.16989210D-03 Quartic linear search produced a step of -0.24149. Iteration 1 RMS(Cart)= 0.06006834 RMS(Int)= 0.00543331 Iteration 2 RMS(Cart)= 0.00414504 RMS(Int)= 0.00104832 Iteration 3 RMS(Cart)= 0.00005922 RMS(Int)= 0.00104689 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00104689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00939 -0.00530 -0.01279 0.01226 -0.00265 3.00673 R2 2.94091 0.00545 0.01276 -0.01709 -0.00311 2.93780 R3 2.87826 0.00402 0.00512 -0.01649 -0.01141 2.86684 R4 2.91094 -0.00091 0.00001 -0.00580 -0.00608 2.90487 R5 2.86369 0.00175 0.00679 -0.01323 -0.00642 2.85727 R6 2.86978 0.00447 0.01342 -0.00096 0.01137 2.88115 R7 2.82583 -0.03150 0.02793 0.00395 0.03273 2.85856 R8 2.98726 -0.01265 -0.00435 0.03331 0.03089 3.01815 R9 2.03382 -0.00523 0.00048 0.01105 0.01153 2.04535 R10 3.00338 -0.00565 0.00795 -0.05851 -0.05015 2.95323 R11 2.07821 -0.00166 0.00002 -0.00583 -0.00581 2.07240 R12 2.06115 -0.00082 0.00048 -0.00524 -0.00476 2.05639 R13 2.08109 -0.00148 -0.00012 -0.00631 -0.00644 2.07466 R14 2.06914 -0.00157 0.00040 -0.00745 -0.00705 2.06208 R15 2.01255 0.00419 0.00393 0.01009 0.01402 2.02657 R16 3.91261 0.00568 -0.01095 0.07359 0.06131 3.97392 R17 2.89575 0.00448 -0.00315 0.01233 0.00903 2.90478 R18 1.98339 0.00380 0.00059 0.00375 0.00434 1.98773 R19 2.22763 0.07145 0.03201 0.07032 0.10186 2.32948 R20 2.05380 0.00537 0.00316 0.00157 0.00473 2.05853 R21 5.06264 -0.01238 -0.01646 -0.00342 -0.01940 5.04325 R22 2.89603 0.01278 0.02243 0.07608 0.09909 2.99512 R23 2.03612 -0.00068 -0.00226 0.00627 0.00401 2.04013 R24 2.12830 -0.01075 -0.00585 -0.00675 -0.01259 2.11570 A1 1.61852 -0.00711 0.00021 -0.01637 -0.01673 1.60180 A2 1.58325 -0.00461 0.00694 -0.02237 -0.01502 1.56824 A3 1.78408 0.00791 0.00925 -0.01829 -0.00919 1.77489 A4 2.17469 0.01578 0.00887 -0.00505 0.00378 2.17847 A5 1.95242 -0.02517 -0.01152 0.01879 0.00743 1.95985 A6 2.11613 0.01115 -0.00255 0.00331 0.00031 2.11644 A7 1.53888 0.00409 -0.00112 -0.00342 -0.00406 1.53482 A8 1.51035 0.00421 0.00189 0.01953 0.02104 1.53140 A9 1.60085 -0.00433 -0.01322 0.02973 0.01568 1.61653 A10 2.27685 0.01207 0.00831 -0.06131 -0.05352 2.22333 A11 2.38582 0.01458 0.00420 0.02671 0.03154 2.41737 A12 1.61806 -0.02631 -0.01390 0.03805 0.02380 1.64186 A13 1.49537 0.00610 -0.00069 0.01768 0.01444 1.50981 A14 2.16685 -0.00042 0.01538 -0.07833 -0.06813 2.09872 A15 2.40884 -0.01240 0.00969 -0.07690 -0.07050 2.33835 A16 1.53623 0.00345 -0.00741 0.02145 0.01367 1.54989 A17 1.98657 0.00059 0.00267 -0.00112 0.00135 1.98791 A18 2.02568 -0.00199 -0.00054 -0.00560 -0.00594 2.01974 A19 1.91799 -0.00192 -0.00470 0.03025 0.02526 1.94325 A20 2.03496 0.00144 0.00027 -0.01472 -0.01398 2.02098 A21 1.93260 -0.00081 0.00642 -0.02002 -0.01357 1.91903 A22 1.59030 -0.00374 -0.00097 0.00153 0.00002 1.59033 A23 1.94865 0.00277 0.00096 0.00621 0.00727 1.95591 A24 2.03360 -0.00028 -0.00058 -0.00728 -0.00765 2.02595 A25 1.97196 0.00040 -0.00227 0.00987 0.00803 1.97999 A26 1.99022 0.00238 -0.00197 0.00022 -0.00192 1.98830 A27 1.91273 -0.00153 0.00373 -0.00793 -0.00428 1.90845 A28 1.65198 -0.00420 -0.00308 -0.03079 -0.03469 1.61730 A29 2.28525 0.00098 0.01757 -0.01958 -0.00100 2.28424 A30 2.22402 0.00656 -0.00267 0.04791 0.04637 2.27039 A31 1.47772 0.00928 0.00006 -0.03734 -0.03688 1.44084 A32 1.61446 -0.04028 -0.00770 -0.00457 -0.01278 1.60168 A33 2.22197 0.00908 -0.00760 0.04236 0.03468 2.25666 A34 1.98667 -0.01811 -0.00489 -0.02219 -0.02789 1.95877 A35 2.11474 -0.00453 -0.00743 0.03179 0.02497 2.13971 A36 1.95946 0.03027 0.02051 -0.01697 0.00350 1.96296 A37 1.29380 -0.01471 -0.00345 0.00762 0.00365 1.29745 A38 2.01783 -0.01509 -0.00734 0.00933 0.00191 2.01974 A39 2.03554 0.01871 -0.00297 0.01171 0.00846 2.04400 A40 2.02213 0.00732 -0.00363 0.00137 -0.00221 2.01993 A41 1.71554 0.00175 0.01367 -0.05658 -0.04270 1.67284 A42 2.15142 -0.00087 0.00503 0.00383 0.00852 2.15994 A43 1.52663 -0.02229 0.00795 -0.03971 -0.03252 1.49411 A44 1.88431 0.00674 0.00959 -0.01615 -0.00458 1.87973 A45 1.76233 0.00988 -0.00565 0.01974 0.01244 1.77477 A46 1.08041 -0.02038 0.05612 -0.20461 -0.14823 0.93218 A47 2.80321 -0.01323 0.00150 -0.01727 -0.02103 2.78218 A48 1.91077 0.00095 -0.02961 0.07959 0.04857 1.95935 A49 1.71086 0.00499 -0.00466 0.02332 0.01328 1.72414 A50 2.00453 0.00809 -0.01937 0.03705 0.01813 2.02266 D1 2.36573 0.01710 0.01643 -0.00215 0.01439 2.38012 D2 0.08434 0.00579 0.00814 0.06102 0.06958 0.15392 D3 -1.53201 0.03180 0.02131 0.02411 0.04575 -1.48626 D4 0.18947 0.00193 0.00697 0.00520 0.01194 0.20141 D5 -2.09192 -0.00937 -0.00133 0.06836 0.06712 -2.02480 D6 2.57492 0.01663 0.01184 0.03145 0.04329 2.61821 D7 -1.94402 -0.00958 0.00589 0.01044 0.01670 -1.92733 D8 2.05777 -0.02089 -0.00241 0.07361 0.07188 2.12965 D9 0.44142 0.00511 0.01076 0.03670 0.04805 0.48947 D10 -0.08110 -0.00602 -0.00855 -0.05771 -0.06594 -0.14704 D11 -2.66698 0.00633 -0.04310 0.11421 0.07078 -2.59620 D12 1.53782 -0.01529 0.00104 -0.09670 -0.09561 1.44221 D13 -1.04806 -0.00294 -0.03352 0.07522 0.04111 -1.00695 D14 -1.90200 -0.00778 -0.01685 -0.03369 -0.04983 -1.95183 D15 1.79531 0.00457 -0.05141 0.13823 0.08689 1.88219 D16 -0.18058 -0.00230 -0.00664 -0.00751 -0.01412 -0.19469 D17 1.75517 -0.00275 -0.01493 0.03551 0.02032 1.77549 D18 -2.25401 -0.00534 -0.00293 -0.00106 -0.00421 -2.25821 D19 -1.81798 0.00862 -0.01265 0.02818 0.01650 -1.80147 D20 0.11777 0.00817 -0.02094 0.07120 0.05094 0.16871 D21 2.39178 0.00558 -0.00894 0.03463 0.02642 2.41819 D22 1.64823 0.00607 0.00819 -0.04266 -0.03434 1.61389 D23 -2.69920 0.00562 -0.00010 0.00035 0.00010 -2.69911 D24 -0.42520 0.00303 0.01190 -0.03622 -0.02443 -0.44963 D25 -0.32641 -0.00086 -0.01291 -0.01936 -0.03210 -0.35850 D26 -2.27253 -0.00484 -0.00856 -0.02287 -0.03090 -2.30342 D27 1.26960 -0.01120 0.00190 -0.08391 -0.08200 1.18760 D28 1.38436 -0.01224 -0.01224 -0.04036 -0.05272 1.33164 D29 -0.56176 -0.01623 -0.00789 -0.04388 -0.05152 -0.61328 D30 2.98036 -0.02259 0.00256 -0.10491 -0.10262 2.87774 D31 -2.04404 -0.00382 -0.02649 0.01848 -0.00817 -2.05221 D32 2.29303 -0.00781 -0.02214 0.01497 -0.00697 2.28606 D33 -0.44803 -0.01417 -0.01169 -0.04607 -0.05807 -0.50611 D34 -0.18151 -0.00245 -0.00644 -0.00756 -0.01397 -0.19548 D35 1.83151 -0.00311 -0.00917 0.00525 -0.00359 1.82793 D36 -2.23586 -0.00297 -0.00346 -0.00661 -0.00964 -2.24549 D37 1.28243 0.00513 -0.00598 0.02286 0.01570 1.29813 D38 -2.98773 0.00447 -0.00871 0.03566 0.02608 -2.96165 D39 -0.77191 0.00461 -0.00300 0.02380 0.02003 -0.75188 D40 -1.76226 -0.00015 0.01455 -0.04671 -0.03238 -1.79464 D41 0.25076 -0.00082 0.01182 -0.03391 -0.02199 0.22877 D42 2.46658 -0.00068 0.01754 -0.04577 -0.02804 2.43853 D43 -0.08321 -0.00622 -0.00868 -0.05863 -0.06667 -0.14988 D44 2.55865 0.00169 0.01435 -0.04793 -0.03421 2.52444 D45 -1.56025 -0.01355 -0.00768 -0.07960 -0.08493 -1.64518 D46 1.08161 -0.00563 0.01535 -0.06889 -0.05247 1.02915 D47 1.51487 -0.00882 -0.02111 -0.03018 -0.05088 1.46399 D48 -2.12646 -0.00090 0.00192 -0.01948 -0.01841 -2.14487 D49 -0.31730 -0.00213 -0.00767 -0.02112 -0.02899 -0.34628 D50 1.66726 -0.01692 -0.01189 -0.04328 -0.05546 1.61180 D51 -2.50971 -0.00809 0.00490 -0.04912 -0.04475 -2.55446 D52 1.23885 -0.00055 -0.02382 0.00582 -0.01694 1.22191 D53 -3.05978 -0.01534 -0.02805 -0.01634 -0.04341 -3.10319 D54 -0.95357 -0.00652 -0.01126 -0.02219 -0.03270 -0.98627 D55 -1.82898 -0.00542 -0.00929 -0.04308 -0.05182 -1.88080 D56 0.15558 -0.02021 -0.01351 -0.06524 -0.07829 0.07729 D57 2.26179 -0.01139 0.00327 -0.07108 -0.06758 2.19421 D58 0.08524 0.00605 0.00788 0.06090 0.06836 0.15359 D59 -2.58303 0.00076 -0.02091 0.07834 0.05637 -2.52665 D60 2.51573 0.00055 0.05421 -0.14975 -0.09373 2.42200 D61 -0.15253 -0.00475 0.02542 -0.13231 -0.10572 -0.25825 D62 0.18989 0.00196 0.00549 0.00963 0.01517 0.20506 D63 -1.80236 0.00059 0.00535 -0.00005 0.00536 -1.79700 D64 2.28154 0.00034 0.00381 0.00227 0.00602 2.28757 D65 -1.81134 0.00025 0.00584 -0.00124 0.00457 -1.80677 D66 2.47959 -0.00112 0.00570 -0.01093 -0.00524 2.47435 D67 0.28031 -0.00136 0.00415 -0.00860 -0.00458 0.27573 D68 2.25489 0.00192 0.00093 0.01165 0.01258 2.26747 D69 0.26264 0.00055 0.00079 0.00196 0.00277 0.26540 D70 -1.93665 0.00031 -0.00076 0.00428 0.00343 -1.93321 D71 0.34180 0.00332 0.00704 0.02395 0.03127 0.37307 D72 2.28261 -0.02042 -0.00203 0.03734 0.03514 2.31775 D73 -1.67287 -0.01533 0.01364 -0.00233 0.01164 -1.66123 D74 -1.23570 0.04178 0.01495 0.04342 0.05774 -1.17796 D75 0.70511 0.01804 0.00588 0.05681 0.06162 0.76673 D76 3.03282 0.02313 0.02155 0.01714 0.03812 3.07093 D77 2.62675 0.01940 -0.00483 0.06216 0.05750 2.68425 D78 -1.71563 -0.00434 -0.01390 0.07555 0.06137 -1.65425 D79 0.61208 0.00075 0.00177 0.03589 0.03787 0.64995 D80 -1.58138 0.00977 -0.02451 0.07066 0.04587 -1.53551 D81 -0.09309 0.00208 -0.02770 0.02768 0.00058 -0.09250 D82 2.39209 0.01004 -0.01972 0.03141 0.01153 2.40361 D83 0.88648 -0.04117 -0.00562 -0.05027 -0.05711 0.82937 D84 -0.57947 -0.02020 0.00303 -0.06403 -0.06134 -0.64081 D85 -2.68511 -0.02972 -0.01950 0.01738 -0.00240 -2.68750 D86 0.57646 0.01627 -0.02172 0.08157 0.05831 0.63478 D87 2.43264 0.01148 -0.04658 0.15271 0.10739 2.54003 D88 -2.36179 -0.01219 0.05523 -0.31117 -0.25474 -2.61653 D89 -0.16594 -0.01480 0.02328 -0.05390 -0.03187 -0.19781 D90 -1.28082 0.00384 -0.03139 0.15402 0.12245 -1.15838 D91 2.90790 -0.00803 -0.00009 0.07180 0.07486 2.98276 Item Value Threshold Converged? Maximum Force 0.071455 0.000450 NO RMS Force 0.013130 0.000300 NO Maximum Displacement 0.369224 0.001800 NO RMS Displacement 0.060322 0.001200 NO Predicted change in Energy=-3.170654D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.845868 -0.225997 -0.215919 2 6 0 -4.288997 0.498035 1.086869 3 6 0 -4.101881 0.771871 -1.147356 4 6 0 -6.263242 -0.043456 0.293226 5 6 0 -5.676163 0.382955 1.677351 6 6 0 -3.759394 1.599288 0.175118 7 6 0 -2.999875 -0.292950 1.059892 8 6 0 -4.140396 -1.589636 -0.140126 9 8 0 -3.599572 -1.970753 -1.180238 10 8 0 -2.294334 0.794326 0.233540 11 6 0 -2.561232 0.484927 -1.297834 12 1 0 -6.803360 0.783637 -0.183079 13 1 0 -6.882644 -0.938162 0.296955 14 1 0 -5.736125 -0.405565 2.438889 15 1 0 -6.105886 1.303543 2.075585 16 1 0 -4.520067 1.033913 -2.110655 17 1 0 -3.680463 2.658068 0.326193 18 1 0 -2.087090 -0.430299 -1.618867 19 1 0 -2.149751 1.428885 -1.737253 20 1 0 -2.410754 -0.634181 1.861709 21 1 0 -4.436211 -2.257389 0.668102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.591095 0.000000 3 C 1.554616 2.258707 0.000000 4 C 1.517068 2.195614 2.722410 0.000000 5 C 2.155153 1.512000 3.257083 1.562782 0.000000 6 C 2.159861 1.524640 1.597139 2.996967 2.722164 7 C 2.244965 1.512686 2.687044 3.361485 2.828537 8 C 1.537189 2.426101 2.567628 2.661755 3.090779 9 O 2.351029 3.421986 2.788437 3.602874 4.244759 10 O 2.784493 2.189666 2.274776 4.056805 3.700079 11 C 2.625931 2.944851 1.574351 4.063931 4.308703 12 H 2.202773 2.831317 2.868441 1.096666 2.211858 13 H 2.217809 3.068164 3.569719 1.088197 2.259743 14 H 2.805853 2.176840 4.113182 2.238938 1.097861 15 H 3.029542 2.219795 3.832239 2.239636 1.091208 16 H 2.298596 3.250341 1.082354 3.158802 4.013639 17 H 3.157512 2.369532 2.430366 3.737655 3.314300 18 H 3.101751 3.609876 2.393098 4.609337 4.940433 19 H 3.510290 3.663129 2.142535 4.817825 5.018872 20 H 3.226908 2.325959 3.727112 4.201280 3.425120 21 H 2.252969 2.790950 3.547405 2.894836 3.086662 6 7 8 9 10 6 C 0.000000 7 C 2.222669 0.000000 8 C 3.227038 2.102908 0.000000 9 O 3.822005 2.862314 1.232710 0.000000 10 O 1.672655 1.537145 3.038231 3.368690 0.000000 11 C 2.201585 2.521185 2.852693 2.668771 1.584951 12 H 3.171643 4.143731 3.567302 4.341111 4.528244 13 H 4.025940 4.009273 2.852260 3.745251 4.904909 14 H 3.612694 3.066166 3.255717 4.484724 4.260191 15 H 3.034018 3.636994 4.140412 5.253856 4.263843 16 H 2.474475 3.758180 3.303051 3.277347 3.241379 17 H 1.072413 3.116091 4.297904 4.868455 2.324536 18 H 3.183427 2.833336 2.783308 2.202952 2.230262 19 H 2.505424 3.392853 3.952840 3.737617 2.075475 20 H 3.106735 1.051861 2.812809 3.528902 2.169129 21 H 3.946527 2.464869 1.089327 2.049020 3.753591 11 12 13 14 15 11 C 0.000000 12 H 4.396311 0.000000 13 H 4.821114 1.789221 0.000000 14 H 4.983575 3.070490 2.487177 0.000000 15 H 4.961316 2.420399 2.965151 1.785990 0.000000 16 H 2.190684 2.998602 3.907357 4.924352 4.484655 17 H 2.934737 3.677681 4.815360 4.251479 3.282954 18 H 1.079589 5.077236 5.188992 5.457239 5.727644 19 H 1.119581 4.948523 5.669320 5.802365 5.495857 20 H 3.355258 5.048401 4.747490 3.382823 4.177860 21 H 3.860149 3.946612 2.804130 2.873102 4.177207 16 17 18 19 20 16 H 0.000000 17 H 3.046480 0.000000 18 H 2.881865 3.982475 0.000000 19 H 2.431836 2.848119 1.864002 0.000000 20 H 4.797021 3.848229 3.501533 4.156548 0.000000 21 H 4.308271 4.984955 3.753246 4.960065 2.856918 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560745 0.497915 0.457310 2 6 0 -0.735013 -0.740338 -0.526532 3 6 0 0.537871 -0.241677 1.271484 4 6 0 -2.045127 0.455283 0.767615 5 6 0 -2.230597 -0.547015 -0.416990 6 6 0 0.166852 -1.535181 0.411226 7 6 0 0.404314 -0.286108 -1.411872 8 6 0 0.027479 1.562412 -0.482790 9 8 0 1.018753 2.160777 -0.059814 10 8 0 1.416279 -1.135987 -0.626730 11 6 0 1.951457 -0.256839 0.578572 12 1 0 -2.284702 -0.014556 1.729141 13 1 0 -2.574449 1.401503 0.674562 14 1 0 -2.653787 -0.084542 -1.318282 15 1 0 -2.811351 -1.434141 -0.159179 16 1 0 0.652709 -0.051093 2.330719 17 1 0 0.148760 -2.569832 0.692722 18 1 0 2.532182 0.588665 0.241835 19 1 0 2.517173 -1.049744 1.130595 20 1 0 0.518981 -0.384165 -2.452856 21 1 0 -0.624717 1.948868 -1.265047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8001761 1.4243772 1.1269756 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 369.7026250115 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999681 -0.009421 -0.002198 0.023322 Ang= -2.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.155293279716 A.U. after 17 cycles NFock= 16 Conv=0.49D-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 0.003185080 -0.002099811 -0.013502040 2 6 0.004379206 -0.016812879 -0.014215440 3 6 0.019854043 -0.006955488 0.012438924 4 6 -0.003241292 0.002941755 -0.000033888 5 6 -0.002000858 0.006146095 0.010534403 6 6 0.017366104 -0.008834213 -0.006946992 7 6 -0.003349387 0.003970113 0.017599401 8 6 -0.005288041 -0.000361352 -0.021548020 9 8 0.005237811 -0.007720650 0.009514985 10 8 -0.022364230 0.008332750 -0.018865362 11 6 -0.012377316 0.032148525 0.016878073 12 1 -0.003121680 -0.002486422 -0.002491240 13 1 -0.002055005 -0.001689236 -0.000478137 14 1 -0.001362362 0.000424579 0.001869772 15 1 0.000265328 0.001153910 0.002526861 16 1 -0.008931651 0.009370372 0.006064649 17 1 0.003952501 -0.003294349 -0.001370876 18 1 -0.006229666 -0.006664265 0.003324201 19 1 0.007662642 -0.012301055 -0.002748382 20 1 0.004102954 0.003623362 -0.000935385 21 1 0.004315820 0.001108257 0.002384494 ------------------------------------------------------------------- Cartesian Forces: Max 0.032148525 RMS 0.009714479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031143810 RMS 0.005983194 Search for a local minimum. Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.84D-02 DEPred=-3.17D-02 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 6.10D-01 DXNew= 2.0182D+00 1.8305D+00 Trust test= 8.95D-01 RLast= 6.10D-01 DXMaxT set to 1.83D+00 ITU= 1 0 1 0 -1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00561 0.00920 0.01027 0.01426 0.01733 Eigenvalues --- 0.01863 0.02062 0.02268 0.03013 0.03321 Eigenvalues --- 0.03720 0.03849 0.04335 0.04587 0.04745 Eigenvalues --- 0.05127 0.05273 0.05591 0.06039 0.06320 Eigenvalues --- 0.06450 0.06559 0.06852 0.07678 0.08257 Eigenvalues --- 0.08408 0.09476 0.09662 0.09871 0.11176 Eigenvalues --- 0.11752 0.12265 0.12883 0.13362 0.14363 Eigenvalues --- 0.15448 0.19009 0.24513 0.25861 0.26197 Eigenvalues --- 0.28077 0.30374 0.33169 0.34793 0.36614 Eigenvalues --- 0.37106 0.37157 0.37176 0.37229 0.37230 Eigenvalues --- 0.37230 0.37300 0.37768 0.41491 0.44586 Eigenvalues --- 0.71839 2.22204 RFO step: Lambda=-2.25133468D-02 EMin= 5.61190824D-03 Quartic linear search produced a step of 0.15221. Iteration 1 RMS(Cart)= 0.05278656 RMS(Int)= 0.00638575 Iteration 2 RMS(Cart)= 0.00520727 RMS(Int)= 0.00182375 Iteration 3 RMS(Cart)= 0.00014274 RMS(Int)= 0.00181914 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00181914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00673 0.00205 -0.00040 -0.00232 -0.00285 3.00388 R2 2.93780 -0.00225 -0.00047 0.01714 0.01798 2.95578 R3 2.86684 0.00769 -0.00174 0.02604 0.02428 2.89112 R4 2.90487 -0.00243 -0.00092 0.01496 0.01361 2.91848 R5 2.85727 0.00740 -0.00098 0.02076 0.01982 2.87709 R6 2.88115 0.00224 0.00173 0.00968 0.01034 2.89149 R7 2.85856 -0.03114 0.00498 -0.02377 -0.01812 2.84045 R8 3.01815 -0.00970 0.00470 -0.11102 -0.10496 2.91320 R9 2.04535 0.00032 0.00176 -0.01380 -0.01204 2.03331 R10 2.95323 0.00589 -0.00763 0.01301 0.00479 2.95802 R11 2.07240 0.00074 -0.00088 0.00281 0.00193 2.07433 R12 2.05639 0.00256 -0.00072 0.00705 0.00633 2.06272 R13 2.07466 0.00107 -0.00098 0.00286 0.00188 2.07653 R14 2.06208 0.00179 -0.00107 0.00408 0.00300 2.06509 R15 2.02657 -0.00315 0.00213 0.00171 0.00385 2.03041 R16 3.97392 0.00507 0.00933 0.06766 0.07414 4.04806 R17 2.90478 0.00126 0.00137 0.01952 0.01987 2.92465 R18 1.98773 0.00041 0.00066 -0.00087 -0.00021 1.98752 R19 2.32948 -0.01105 0.01550 0.00543 0.02141 2.35089 R20 2.05853 -0.00008 0.00072 0.00151 0.00223 2.06076 R21 5.04325 0.00217 -0.00295 0.00925 0.00766 5.05090 R22 2.99512 -0.01697 0.01508 -0.11323 -0.09703 2.89809 R23 2.04013 0.00193 0.00061 0.00962 0.01024 2.05036 R24 2.11570 -0.00648 -0.00192 -0.02827 -0.03019 2.08551 A1 1.60180 -0.00336 -0.00255 -0.04328 -0.04559 1.55621 A2 1.56824 -0.00074 -0.00229 -0.01212 -0.01465 1.55359 A3 1.77489 0.00179 -0.00140 -0.00771 -0.00882 1.76607 A4 2.17847 0.00443 0.00058 -0.00187 -0.00253 2.17595 A5 1.95985 -0.01052 0.00113 0.02161 0.02170 1.98155 A6 2.11644 0.00681 0.00005 -0.00383 -0.00436 2.11208 A7 1.53482 0.00215 -0.00062 0.02389 0.02295 1.55777 A8 1.53140 0.00004 0.00320 0.01172 0.01473 1.54613 A9 1.61653 0.00075 0.00239 0.03325 0.03438 1.65091 A10 2.22333 0.00866 -0.00815 0.00751 -0.00172 2.22161 A11 2.41737 0.00835 0.00480 0.02391 0.02657 2.44393 A12 1.64186 -0.01688 0.00362 -0.02858 -0.02541 1.61645 A13 1.50981 0.00522 0.00220 0.04400 0.04544 1.55524 A14 2.09872 -0.00128 -0.01037 -0.02336 -0.03935 2.05937 A15 2.33835 -0.00522 -0.01073 -0.10301 -0.11569 2.22265 A16 1.54989 0.00072 0.00208 0.01710 0.01899 1.56889 A17 1.98791 -0.00009 0.00021 -0.00530 -0.00540 1.98251 A18 2.01974 0.00001 -0.00090 0.00260 0.00161 2.02135 A19 1.94325 -0.00027 0.00384 0.00664 0.01032 1.95357 A20 2.02098 0.00147 -0.00213 0.00691 0.00495 2.02593 A21 1.91903 -0.00137 -0.00207 -0.02010 -0.02220 1.89683 A22 1.59033 -0.00208 0.00000 -0.01619 -0.01627 1.57406 A23 1.95591 0.00095 0.00111 0.00379 0.00486 1.96077 A24 2.02595 0.00052 -0.00116 0.00736 0.00637 2.03233 A25 1.97999 0.00141 0.00122 0.00111 0.00254 1.98253 A26 1.98830 0.00086 -0.00029 0.02055 0.02011 2.00841 A27 1.90845 -0.00147 -0.00065 -0.01484 -0.01554 1.89291 A28 1.61730 -0.00073 -0.00528 -0.00192 -0.00770 1.60959 A29 2.28424 0.00103 -0.00015 -0.00255 -0.00210 2.28214 A30 2.27039 -0.00136 0.00706 -0.00857 -0.00191 2.26848 A31 1.44084 0.00611 -0.00561 -0.01863 -0.02336 1.41748 A32 1.60168 -0.01846 -0.00195 -0.02043 -0.02247 1.57921 A33 2.25666 0.00211 0.00528 0.02319 0.02798 2.28464 A34 1.95877 -0.00501 -0.00425 -0.04449 -0.04997 1.90881 A35 2.13971 -0.00054 0.00380 0.03439 0.03749 2.17721 A36 1.96296 0.00993 0.00053 0.00669 0.00769 1.97065 A37 1.29745 -0.00830 0.00056 -0.00326 -0.00301 1.29443 A38 2.01974 -0.00329 0.00029 0.05029 0.04983 2.06957 A39 2.04400 0.00754 0.00129 -0.00294 -0.00261 2.04139 A40 2.01993 0.00259 -0.00034 -0.00748 -0.00848 2.01145 A41 1.67284 0.00019 -0.00650 -0.03765 -0.04433 1.62851 A42 2.15994 -0.00182 0.00130 -0.02430 -0.02446 2.13548 A43 1.49411 -0.00745 -0.00495 -0.02508 -0.03004 1.46407 A44 1.87973 -0.00082 -0.00070 0.02030 0.02164 1.90138 A45 1.77477 0.00399 0.00189 0.02845 0.02699 1.80177 A46 0.93218 -0.00970 -0.02256 -0.12327 -0.14765 0.78453 A47 2.78218 -0.00896 -0.00320 -0.07608 -0.08116 2.70102 A48 1.95935 -0.00351 0.00739 -0.03252 -0.02580 1.93355 A49 1.72414 0.00434 0.00202 0.03981 0.03146 1.75560 A50 2.02266 0.00142 0.00276 0.03121 0.02960 2.05226 D1 2.38012 0.00421 0.00219 -0.03507 -0.03263 2.34749 D2 0.15392 -0.00432 0.01059 -0.03987 -0.02874 0.12518 D3 -1.48626 0.01262 0.00696 -0.01054 -0.00318 -1.48944 D4 0.20141 -0.00014 0.00182 -0.03196 -0.03035 0.17106 D5 -2.02480 -0.00866 0.01022 -0.03677 -0.02645 -2.05125 D6 2.61821 0.00828 0.00659 -0.00743 -0.00089 2.61731 D7 -1.92733 -0.00720 0.00254 -0.02411 -0.02147 -1.94880 D8 2.12965 -0.01572 0.01094 -0.02891 -0.01758 2.11207 D9 0.48947 0.00122 0.00731 0.00042 0.00798 0.49745 D10 -0.14704 0.00358 -0.01004 0.03245 0.02282 -0.12422 D11 -2.59620 0.00679 0.01077 0.14435 0.15497 -2.44123 D12 1.44221 0.00053 -0.01455 -0.01253 -0.02665 1.41555 D13 -1.00695 0.00374 0.00626 0.09937 0.10550 -0.90145 D14 -1.95183 0.00444 -0.00759 0.05659 0.05004 -1.90179 D15 1.88219 0.00765 0.01323 0.16850 0.18219 2.06439 D16 -0.19469 0.00000 -0.00215 0.03021 0.02837 -0.16632 D17 1.77549 0.00003 0.00309 0.04475 0.04785 1.82334 D18 -2.25821 -0.00206 -0.00064 0.01260 0.01200 -2.24622 D19 -1.80147 0.00451 0.00251 0.09140 0.09400 -1.70747 D20 0.16871 0.00454 0.00775 0.10595 0.11348 0.28219 D21 2.41819 0.00245 0.00402 0.07380 0.07763 2.49583 D22 1.61389 0.00264 -0.00523 0.01301 0.00838 1.62228 D23 -2.69911 0.00266 0.00001 0.02755 0.02786 -2.67125 D24 -0.44963 0.00058 -0.00372 -0.00460 -0.00799 -0.45761 D25 -0.35850 0.00284 -0.00489 0.00943 0.00421 -0.35429 D26 -2.30342 0.00297 -0.00470 0.02473 0.02038 -2.28304 D27 1.18760 -0.00345 -0.01248 -0.03512 -0.04818 1.13943 D28 1.33164 -0.00282 -0.00802 -0.03647 -0.04515 1.28649 D29 -0.61328 -0.00269 -0.00784 -0.02116 -0.02899 -0.64227 D30 2.87774 -0.00911 -0.01562 -0.08101 -0.09754 2.78020 D31 -2.05221 0.00066 -0.00124 0.03001 0.02852 -2.02369 D32 2.28606 0.00079 -0.00106 0.04532 0.04469 2.33074 D33 -0.50611 -0.00563 -0.00884 -0.01453 -0.02387 -0.52997 D34 -0.19548 0.00001 -0.00213 0.03014 0.02834 -0.16713 D35 1.82793 0.00081 -0.00055 0.02474 0.02469 1.85262 D36 -2.24549 0.00005 -0.00147 0.01363 0.01269 -2.23280 D37 1.29813 0.00089 0.00239 0.06259 0.06459 1.36273 D38 -2.96165 0.00168 0.00397 0.05719 0.06094 -2.90071 D39 -0.75188 0.00093 0.00305 0.04608 0.04894 -0.70294 D40 -1.79464 -0.00351 -0.00493 -0.04695 -0.05256 -1.84720 D41 0.22877 -0.00272 -0.00335 -0.05235 -0.05621 0.17256 D42 2.43853 -0.00347 -0.00427 -0.06346 -0.06821 2.37032 D43 -0.14988 0.00382 -0.01015 0.03218 0.02277 -0.12710 D44 2.52444 0.00116 -0.00521 0.00441 -0.00020 2.52425 D45 -1.64518 0.00192 -0.01293 -0.00625 -0.01755 -1.66273 D46 1.02915 -0.00074 -0.00799 -0.03402 -0.04052 0.98863 D47 1.46399 0.00519 -0.00774 0.06740 0.05879 1.52279 D48 -2.14487 0.00253 -0.00280 0.03963 0.03582 -2.10905 D49 -0.34628 0.00036 -0.00441 0.00255 -0.00223 -0.34851 D50 1.61180 -0.00245 -0.00844 -0.03933 -0.04870 1.56310 D51 -2.55446 -0.00546 -0.00681 -0.03756 -0.04524 -2.59970 D52 1.22191 0.00480 -0.00258 0.07723 0.07589 1.29780 D53 -3.10319 0.00200 -0.00661 0.03535 0.02942 -3.07378 D54 -0.98627 -0.00102 -0.00498 0.03713 0.03287 -0.95340 D55 -1.88080 0.00100 -0.00789 -0.01029 -0.01740 -1.89820 D56 0.07729 -0.00181 -0.01192 -0.05217 -0.06387 0.01341 D57 2.19421 -0.00483 -0.01029 -0.05039 -0.06042 2.13379 D58 0.15359 -0.00374 0.01040 -0.03436 -0.02443 0.12916 D59 -2.52665 -0.00214 0.00858 -0.00948 -0.00169 -2.52835 D60 2.42200 -0.00325 -0.01427 -0.09298 -0.10500 2.31700 D61 -0.25825 -0.00164 -0.01609 -0.06811 -0.08226 -0.34050 D62 0.20506 -0.00041 0.00231 -0.03360 -0.03136 0.17370 D63 -1.79700 -0.00077 0.00082 -0.03019 -0.02942 -1.82642 D64 2.28757 -0.00067 0.00092 -0.02814 -0.02733 2.26024 D65 -1.80677 -0.00058 0.00069 -0.03614 -0.03552 -1.84229 D66 2.47435 -0.00093 -0.00080 -0.03273 -0.03358 2.44077 D67 0.27573 -0.00084 -0.00070 -0.03068 -0.03149 0.24424 D68 2.26747 0.00034 0.00191 -0.01984 -0.01788 2.24958 D69 0.26540 -0.00002 0.00042 -0.01643 -0.01595 0.24946 D70 -1.93321 0.00007 0.00052 -0.01438 -0.01385 -1.94707 D71 0.37307 0.00110 0.00476 -0.00532 -0.00031 0.37276 D72 2.31775 -0.00624 0.00535 0.05030 0.05482 2.37257 D73 -1.66123 -0.00689 0.00177 -0.01222 -0.00997 -1.67120 D74 -1.17796 0.01800 0.00879 0.01842 0.02523 -1.15273 D75 0.76673 0.01065 0.00938 0.07404 0.08036 0.84709 D76 3.07093 0.01001 0.00580 0.01152 0.01557 3.08650 D77 2.68425 0.00809 0.00875 0.02388 0.03343 2.71768 D78 -1.65425 0.00074 0.00934 0.07950 0.08857 -1.56569 D79 0.64995 0.00010 0.00576 0.01698 0.02377 0.67373 D80 -1.53551 0.00071 0.00698 -0.03079 -0.02291 -1.55842 D81 -0.09250 -0.00011 0.00009 -0.05831 -0.05473 -0.14723 D82 2.40361 0.00503 0.00175 -0.04851 -0.04540 2.35821 D83 0.82937 -0.01674 -0.00869 -0.01066 -0.02080 0.80857 D84 -0.64081 -0.00654 -0.00934 -0.02543 -0.03465 -0.67546 D85 -2.68750 -0.00780 -0.00036 0.05985 0.05767 -2.62983 D86 0.63478 0.00753 0.00888 0.00728 0.01706 0.65184 D87 2.54003 0.00068 0.01635 -0.04875 -0.03319 2.50684 D88 -2.61653 -0.00761 -0.03877 -0.18660 -0.21721 -2.83374 D89 -0.19781 -0.00150 -0.00485 0.03886 0.03259 -0.16521 D90 -1.15838 0.00745 0.01864 0.16093 0.18162 -0.97676 D91 2.98276 0.00481 0.01139 0.11564 0.14045 3.12322 Item Value Threshold Converged? Maximum Force 0.031144 0.000450 NO RMS Force 0.005983 0.000300 NO Maximum Displacement 0.339365 0.001800 NO RMS Displacement 0.053112 0.001200 NO Predicted change in Energy=-1.665285D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.848636 -0.235106 -0.251666 2 6 0 -4.296470 0.474095 1.059412 3 6 0 -4.091867 0.825864 -1.116624 4 6 0 -6.270440 -0.064930 0.286995 5 6 0 -5.689728 0.390249 1.667503 6 6 0 -3.736889 1.589856 0.174433 7 6 0 -2.992357 -0.273299 1.060314 8 6 0 -4.128626 -1.599518 -0.180172 9 8 0 -3.538230 -2.014638 -1.193454 10 8 0 -2.347245 0.825102 0.181342 11 6 0 -2.564265 0.472329 -1.295273 12 1 0 -6.833673 0.738128 -0.205734 13 1 0 -6.885323 -0.966731 0.298933 14 1 0 -5.758866 -0.379219 2.448923 15 1 0 -6.105886 1.321038 2.060758 16 1 0 -4.588474 1.213497 -1.988898 17 1 0 -3.648822 2.646319 0.349276 18 1 0 -2.173108 -0.515192 -1.516711 19 1 0 -2.079455 1.335302 -1.783310 20 1 0 -2.373796 -0.577935 1.854515 21 1 0 -4.391150 -2.254152 0.651541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.589585 0.000000 3 C 1.564133 2.213762 0.000000 4 C 1.529916 2.187175 2.740409 0.000000 5 C 2.186714 1.522489 3.239488 1.565317 0.000000 6 C 2.178998 1.530112 1.541597 3.028179 2.735305 7 C 2.273438 1.503099 2.675097 3.374502 2.843376 8 C 1.544391 2.421696 2.600149 2.675924 3.132110 9 O 2.402262 3.441530 2.894974 3.668523 4.312482 10 O 2.751089 2.166493 2.174494 4.024273 3.683743 11 C 2.609201 2.923197 1.578123 4.065458 4.307354 12 H 2.211259 2.847404 2.890487 1.097686 2.222306 13 H 2.233054 3.058835 3.608407 1.091545 2.268001 14 H 2.853501 2.190317 4.116338 2.243751 1.098854 15 H 3.057707 2.234725 3.794368 2.257038 1.092797 16 H 2.276864 3.150266 1.075982 3.105330 3.906374 17 H 3.178569 2.375353 2.378909 3.771953 3.315550 18 H 2.972748 3.481920 2.374897 4.499357 4.829664 19 H 3.532772 3.706468 2.180321 4.879669 5.082844 20 H 3.267777 2.331444 3.708111 4.231327 3.459445 21 H 2.258677 2.760191 3.564054 2.908147 3.116303 6 7 8 9 10 6 C 0.000000 7 C 2.193276 0.000000 8 C 3.232848 2.142142 0.000000 9 O 3.860435 2.899950 1.244039 0.000000 10 O 1.586193 1.547658 3.030312 3.372333 0.000000 11 C 2.187224 2.507591 2.825460 2.672822 1.533603 12 H 3.234198 4.169121 3.575264 4.406048 4.503934 13 H 4.057620 4.026877 2.868683 3.811609 4.880435 14 H 3.624770 3.097261 3.325500 4.568668 4.269833 15 H 3.040170 3.638250 4.178633 5.320667 4.231495 16 H 2.355173 3.749112 3.375796 3.486632 3.143867 17 H 1.074449 3.075824 4.305539 4.910883 2.244803 18 H 3.120353 2.714911 2.605024 2.053385 2.170275 19 H 2.577720 3.392224 3.922031 3.701089 2.047406 20 H 3.062681 1.051749 2.874546 3.565128 2.183741 21 H 3.928370 2.459166 1.090509 2.046667 3.725646 11 12 13 14 15 11 C 0.000000 12 H 4.414248 0.000000 13 H 4.825343 1.778735 0.000000 14 H 4.994959 3.074228 2.497305 0.000000 15 H 4.952407 2.450804 2.990892 1.778193 0.000000 16 H 2.264480 2.906298 3.906799 4.858067 4.325947 17 H 2.933776 3.753998 4.850939 4.244371 3.274554 18 H 1.085005 5.001033 5.070051 5.348121 5.624657 19 H 1.103605 5.044596 5.721142 5.864252 5.566796 20 H 3.325733 5.085976 4.787993 3.442602 4.192509 21 H 3.815926 3.956586 2.828902 2.935405 4.208111 16 17 18 19 20 16 H 0.000000 17 H 2.898790 0.000000 18 H 3.007544 3.956614 0.000000 19 H 2.520373 2.954591 1.871944 0.000000 20 H 4.783916 3.779848 3.377777 4.120787 0.000000 21 H 4.362963 4.965585 3.555982 4.914938 2.885579 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544319 0.513372 0.486189 2 6 0 -0.746482 -0.681072 -0.542993 3 6 0 0.507546 -0.354813 1.251919 4 6 0 -2.049654 0.498130 0.758913 5 6 0 -2.253322 -0.490729 -0.437287 6 6 0 0.142963 -1.549832 0.348852 7 6 0 0.406448 -0.280431 -1.420231 8 6 0 0.088687 1.588915 -0.423565 9 8 0 1.120447 2.165048 -0.034753 10 8 0 1.367468 -1.153988 -0.578457 11 6 0 1.930434 -0.309032 0.570915 12 1 0 -2.317380 0.039914 1.719786 13 1 0 -2.557286 1.460996 0.677255 14 1 0 -2.678278 -0.016196 -1.332669 15 1 0 -2.841425 -1.382302 -0.206122 16 1 0 0.501341 -0.323606 2.327431 17 1 0 0.096156 -2.598667 0.577316 18 1 0 2.412840 0.585416 0.190806 19 1 0 2.565065 -1.055233 1.079217 20 1 0 0.554439 -0.390075 -2.455728 21 1 0 -0.532603 1.984229 -1.227889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7960754 1.4291459 1.1166648 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 370.0188928690 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.011707 0.003820 0.013929 Ang= -2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.141904948859 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 1.0039 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 0.004592174 -0.004122520 -0.005235900 2 6 -0.003394471 -0.013433439 0.000079957 3 6 -0.002465571 -0.017752111 -0.016909479 4 6 0.000184267 0.003116134 -0.003470107 5 6 0.004472939 0.001868189 0.003883109 6 6 0.005983910 0.009064562 0.007712556 7 6 -0.004565679 -0.002336593 0.017484478 8 6 0.000719998 -0.005691205 -0.032907961 9 8 -0.008520389 0.003756393 0.024195201 10 8 0.018749655 0.007126688 0.013734027 11 6 -0.020781692 0.024124852 0.001557950 12 1 -0.001708605 -0.001930852 -0.001406444 13 1 0.000443430 -0.000919661 0.000391204 14 1 -0.000837105 0.000524987 0.000578345 15 1 0.000916743 0.000357110 0.000008719 16 1 -0.003718119 0.004371179 -0.001669943 17 1 0.002106712 -0.002022058 -0.000198570 18 1 -0.003855479 -0.004898874 -0.001979004 19 1 0.006326841 -0.007708469 -0.005335396 20 1 0.003334345 0.004779387 -0.001865113 21 1 0.002016097 0.001726301 0.001352370 ------------------------------------------------------------------- Cartesian Forces: Max 0.032907961 RMS 0.009000081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029601015 RMS 0.004273508 Search for a local minimum. Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.34D-02 DEPred=-1.67D-02 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 6.59D-01 DXNew= 3.0786D+00 1.9760D+00 Trust test= 8.04D-01 RLast= 6.59D-01 DXMaxT set to 1.98D+00 ITU= 1 1 0 1 0 -1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00574 0.01044 0.01112 0.01577 0.01720 Eigenvalues --- 0.01822 0.02028 0.02135 0.03073 0.03306 Eigenvalues --- 0.03721 0.03868 0.04284 0.04636 0.04888 Eigenvalues --- 0.05031 0.05215 0.05362 0.05960 0.06205 Eigenvalues --- 0.06357 0.06581 0.06988 0.08013 0.08346 Eigenvalues --- 0.08543 0.09206 0.09686 0.11115 0.11418 Eigenvalues --- 0.12052 0.12510 0.12999 0.13840 0.14529 Eigenvalues --- 0.15233 0.18749 0.25149 0.25877 0.26739 Eigenvalues --- 0.28002 0.30167 0.33590 0.35905 0.36666 Eigenvalues --- 0.37030 0.37138 0.37193 0.37229 0.37230 Eigenvalues --- 0.37230 0.37383 0.37897 0.41043 0.45959 Eigenvalues --- 0.75362 2.03505 RFO step: Lambda=-1.82827979D-02 EMin= 5.74384765D-03 Quartic linear search produced a step of 0.08437. Iteration 1 RMS(Cart)= 0.04421393 RMS(Int)= 0.00844358 Iteration 2 RMS(Cart)= 0.00643174 RMS(Int)= 0.00308230 Iteration 3 RMS(Cart)= 0.00025751 RMS(Int)= 0.00307180 Iteration 4 RMS(Cart)= 0.00000306 RMS(Int)= 0.00307180 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00307180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00388 0.00876 -0.00024 0.04719 0.04722 3.05110 R2 2.95578 -0.00174 0.00152 -0.02069 -0.01899 2.93679 R3 2.89112 -0.00115 0.00205 0.01201 0.01399 2.90511 R4 2.91848 -0.01175 0.00115 -0.01641 -0.01543 2.90305 R5 2.87709 -0.00231 0.00167 0.00465 0.00635 2.88343 R6 2.89149 0.00435 0.00087 -0.00087 -0.00016 2.89133 R7 2.84045 -0.00473 -0.00153 -0.04372 -0.04536 2.79509 R8 2.91320 0.01640 -0.00886 0.08912 0.08064 2.99383 R9 2.03331 0.00464 -0.00102 0.01511 0.01410 2.04741 R10 2.95802 0.00262 0.00040 0.03547 0.03551 2.99353 R11 2.07433 0.00010 0.00016 0.00038 0.00054 2.07487 R12 2.06272 0.00051 0.00053 0.00451 0.00504 2.06776 R13 2.07653 0.00010 0.00016 0.00048 0.00064 2.07717 R14 2.06509 -0.00004 0.00025 0.00107 0.00132 2.06641 R15 2.03041 -0.00185 0.00032 -0.00656 -0.00623 2.02418 R16 4.04806 0.00910 0.00626 0.13838 0.14034 4.18840 R17 2.92465 0.00618 0.00168 0.03439 0.03446 2.95911 R18 1.98752 -0.00083 -0.00002 -0.00046 -0.00048 1.98704 R19 2.35089 -0.02960 0.00181 -0.04770 -0.04564 2.30526 R20 2.06076 -0.00049 0.00019 -0.00189 -0.00170 2.05906 R21 5.05090 0.00464 0.00065 0.08750 0.09067 5.14157 R22 2.89809 0.00687 -0.00819 0.13573 0.13058 3.02867 R23 2.05036 0.00347 0.00086 0.01813 0.01899 2.06935 R24 2.08551 -0.00089 -0.00255 -0.00870 -0.01125 2.07426 A1 1.55621 0.00321 -0.00385 0.00062 -0.00335 1.55285 A2 1.55359 -0.00103 -0.00124 -0.00841 -0.00963 1.54396 A3 1.76607 -0.00051 -0.00074 -0.01141 -0.01190 1.75417 A4 2.17595 0.00164 -0.00021 -0.00821 -0.00876 2.16719 A5 1.98155 -0.00343 0.00183 0.00910 0.01078 1.99232 A6 2.11208 0.00154 -0.00037 0.00233 0.00187 2.11395 A7 1.55777 -0.00098 0.00194 0.00504 0.00672 1.56449 A8 1.54613 -0.00053 0.00124 0.01400 0.01536 1.56149 A9 1.65091 0.00207 0.00290 0.04379 0.04568 1.69660 A10 2.22161 0.00087 -0.00014 -0.01191 -0.01247 2.20914 A11 2.44393 0.00255 0.00224 0.01896 0.01919 2.46312 A12 1.61645 -0.00345 -0.00214 -0.01048 -0.01341 1.60303 A13 1.55524 -0.00100 0.00383 0.00723 0.01084 1.56608 A14 2.05937 0.00070 -0.00332 -0.01424 -0.01932 2.04004 A15 2.22265 -0.00076 -0.00976 -0.05002 -0.06038 2.16227 A16 1.56889 0.00076 0.00160 0.00670 0.00832 1.57721 A17 1.98251 -0.00028 -0.00046 0.00258 0.00168 1.98419 A18 2.02135 -0.00024 0.00014 -0.00247 -0.00229 2.01906 A19 1.95357 0.00126 0.00087 0.02474 0.02545 1.97903 A20 2.02593 -0.00090 0.00042 -0.00709 -0.00659 2.01934 A21 1.89683 -0.00039 -0.00187 -0.01827 -0.02008 1.87675 A22 1.57406 0.00147 -0.00137 -0.00214 -0.00339 1.57067 A23 1.96077 -0.00030 0.00041 0.00944 0.00971 1.97048 A24 2.03233 -0.00062 0.00054 -0.00266 -0.00203 2.03029 A25 1.98253 0.00006 0.00021 0.00529 0.00565 1.98818 A26 2.00841 -0.00057 0.00170 0.00388 0.00534 2.01375 A27 1.89291 0.00009 -0.00131 -0.01100 -0.01228 1.88063 A28 1.60959 -0.00158 -0.00065 -0.02162 -0.02207 1.58752 A29 2.28214 0.00132 -0.00018 0.00442 0.00424 2.28638 A30 2.26848 -0.00011 -0.00016 0.01037 0.00997 2.27845 A31 1.41748 -0.00322 -0.00197 -0.03433 -0.03521 1.38227 A32 1.57921 -0.00374 -0.00190 0.00731 0.00652 1.58573 A33 2.28464 0.00465 0.00236 0.02280 0.02497 2.30961 A34 1.90881 0.00345 -0.00422 0.00296 -0.00258 1.90623 A35 2.17721 0.00205 0.00316 0.04199 0.04446 2.22167 A36 1.97065 -0.00349 0.00065 -0.04205 -0.04109 1.92956 A37 1.29443 0.00203 -0.00025 -0.00264 -0.00313 1.29130 A38 2.06957 -0.00440 0.00420 0.03668 0.03907 2.10864 A39 2.04139 0.00291 -0.00022 -0.00908 -0.01058 2.03082 A40 2.01145 0.00137 -0.00072 -0.00663 -0.00719 2.00426 A41 1.62851 -0.00320 -0.00374 -0.05379 -0.05786 1.57065 A42 2.13548 0.00158 -0.00206 -0.00744 -0.01017 2.12531 A43 1.46407 0.00039 -0.00253 -0.01996 -0.02285 1.44123 A44 1.90138 -0.00926 0.00183 -0.03602 -0.02907 1.87231 A45 1.80177 0.00116 0.00228 -0.00256 -0.00640 1.79536 A46 0.78453 -0.00822 -0.01246 -0.15867 -0.17066 0.61386 A47 2.70102 -0.00980 -0.00685 -0.10547 -0.11872 2.58230 A48 1.93355 -0.00214 -0.00218 -0.00503 -0.01395 1.91960 A49 1.75560 0.00624 0.00265 0.05565 0.03350 1.78910 A50 2.05226 -0.00245 0.00250 -0.02466 -0.02284 2.02942 D1 2.34749 0.00097 -0.00275 -0.01085 -0.01384 2.33365 D2 0.12518 0.00004 -0.00242 0.00177 -0.00080 0.12439 D3 -1.48944 0.00359 -0.00027 0.01210 0.01171 -1.47773 D4 0.17106 -0.00060 -0.00256 -0.00286 -0.00554 0.16552 D5 -2.05125 -0.00153 -0.00223 0.00976 0.00751 -2.04374 D6 2.61731 0.00202 -0.00008 0.02009 0.02002 2.63733 D7 -1.94880 -0.00189 -0.00181 -0.00223 -0.00433 -1.95313 D8 2.11207 -0.00282 -0.00148 0.01038 0.00871 2.12079 D9 0.49745 0.00073 0.00067 0.02071 0.02122 0.51867 D10 -0.12422 0.00047 0.00193 0.00207 0.00412 -0.12010 D11 -2.44123 0.00179 0.01308 0.06498 0.07804 -2.36318 D12 1.41555 0.00138 -0.00225 -0.00744 -0.00949 1.40606 D13 -0.90145 0.00270 0.00890 0.05547 0.06443 -0.83702 D14 -1.90179 -0.00012 0.00422 0.01358 0.01787 -1.88392 D15 2.06439 0.00120 0.01537 0.07649 0.09179 2.15618 D16 -0.16632 0.00087 0.00239 0.00451 0.00694 -0.15938 D17 1.82334 0.00257 0.00404 0.03561 0.03959 1.86293 D18 -2.24622 0.00154 0.00101 0.00956 0.01049 -2.23573 D19 -1.70747 -0.00226 0.00793 0.00927 0.01722 -1.69025 D20 0.28219 -0.00055 0.00957 0.04038 0.04986 0.33206 D21 2.49583 -0.00159 0.00655 0.01433 0.02076 2.51659 D22 1.62228 -0.00019 0.00071 -0.01375 -0.01269 1.60958 D23 -2.67125 0.00152 0.00235 0.01735 0.01995 -2.65129 D24 -0.45761 0.00048 -0.00067 -0.00870 -0.00915 -0.46676 D25 -0.35429 0.00123 0.00036 0.00525 0.00582 -0.34846 D26 -2.28304 -0.00174 0.00172 0.01772 0.01941 -2.26364 D27 1.13943 -0.00237 -0.00406 -0.05603 -0.05995 1.07948 D28 1.28649 0.00379 -0.00381 0.00288 -0.00095 1.28553 D29 -0.64227 0.00082 -0.00245 0.01535 0.01263 -0.62964 D30 2.78020 0.00019 -0.00823 -0.05840 -0.06673 2.71347 D31 -2.02369 0.00238 0.00241 0.02182 0.02425 -1.99944 D32 2.33074 -0.00058 0.00377 0.03429 0.03784 2.36858 D33 -0.52997 -0.00122 -0.00201 -0.03946 -0.04152 -0.57150 D34 -0.16713 0.00080 0.00239 0.00414 0.00660 -0.16053 D35 1.85262 0.00148 0.00208 0.01088 0.01324 1.86586 D36 -2.23280 0.00079 0.00107 0.00162 0.00293 -2.22988 D37 1.36273 -0.00066 0.00545 0.02612 0.03127 1.39400 D38 -2.90071 0.00002 0.00514 0.03286 0.03791 -2.86279 D39 -0.70294 -0.00067 0.00413 0.02360 0.02760 -0.67534 D40 -1.84720 -0.00155 -0.00443 -0.07248 -0.07744 -1.92464 D41 0.17256 -0.00088 -0.00474 -0.06574 -0.07080 0.10176 D42 2.37032 -0.00156 -0.00576 -0.07500 -0.08111 2.28921 D43 -0.12710 0.00076 0.00192 0.00311 0.00510 -0.12200 D44 2.52425 -0.00025 -0.00002 -0.00826 -0.00797 2.51628 D45 -1.66273 0.00244 -0.00148 -0.01452 -0.01532 -1.67804 D46 0.98863 0.00144 -0.00342 -0.02589 -0.02839 0.96024 D47 1.52279 0.00288 0.00496 0.04779 0.05158 1.57436 D48 -2.10905 0.00187 0.00302 0.03642 0.03851 -2.07054 D49 -0.34851 0.00158 -0.00019 -0.00214 -0.00259 -0.35110 D50 1.56310 0.00582 -0.00411 0.00126 -0.00466 1.55844 D51 -2.59970 -0.00047 -0.00382 -0.03905 -0.04375 -2.64345 D52 1.29780 0.00296 0.00640 0.06163 0.06919 1.36699 D53 -3.07378 0.00720 0.00248 0.06503 0.06712 -3.00666 D54 -0.95340 0.00092 0.00277 0.02472 0.02804 -0.92536 D55 -1.89820 0.00229 -0.00147 -0.01730 -0.01839 -1.91659 D56 0.01341 0.00654 -0.00539 -0.01390 -0.02046 -0.00705 D57 2.13379 0.00025 -0.00510 -0.05421 -0.05955 2.07424 D58 0.12916 -0.00031 -0.00206 -0.00018 -0.00239 0.12677 D59 -2.52835 0.00003 -0.00014 0.01359 0.01309 -2.51526 D60 2.31700 -0.00069 -0.00886 -0.03903 -0.04710 2.26991 D61 -0.34050 -0.00034 -0.00694 -0.02526 -0.03162 -0.37213 D62 0.17370 -0.00025 -0.00265 -0.00227 -0.00503 0.16868 D63 -1.82642 -0.00064 -0.00248 -0.01279 -0.01533 -1.84176 D64 2.26024 -0.00031 -0.00231 -0.00540 -0.00774 2.25249 D65 -1.84229 -0.00053 -0.00300 -0.01277 -0.01595 -1.85824 D66 2.44077 -0.00091 -0.00283 -0.02330 -0.02626 2.41450 D67 0.24424 -0.00058 -0.00266 -0.01591 -0.01867 0.22557 D68 2.24958 -0.00034 -0.00151 -0.00326 -0.00480 2.24478 D69 0.24946 -0.00073 -0.00135 -0.01378 -0.01511 0.23434 D70 -1.94707 -0.00040 -0.00117 -0.00639 -0.00752 -1.95459 D71 0.37276 0.00073 -0.00003 0.00957 0.00958 0.38234 D72 2.37257 -0.00350 0.00463 0.04988 0.05231 2.42489 D73 -1.67120 -0.00307 -0.00084 0.00327 0.00257 -1.66863 D74 -1.15273 0.00649 0.00213 0.01454 0.01471 -1.13802 D75 0.84709 0.00226 0.00678 0.05485 0.05744 0.90453 D76 3.08650 0.00269 0.00131 0.00825 0.00769 3.09419 D77 2.71768 0.00509 0.00282 0.03053 0.03413 2.75181 D78 -1.56569 0.00086 0.00747 0.07084 0.07686 -1.48883 D79 0.67373 0.00129 0.00201 0.02423 0.02711 0.70084 D80 -1.55842 0.01226 -0.00193 0.07717 0.07606 -1.48235 D81 -0.14723 0.00735 -0.00462 0.04319 0.04116 -0.10607 D82 2.35821 0.01065 -0.00383 0.06460 0.06096 2.41917 D83 0.80857 -0.00177 -0.00175 -0.04923 -0.05079 0.75778 D84 -0.67546 -0.00306 -0.00292 -0.05829 -0.05960 -0.73506 D85 -2.62983 -0.00095 0.00487 0.02898 0.03346 -2.59637 D86 0.65184 0.00839 0.00144 0.09225 0.09185 0.74369 D87 2.50684 0.00462 -0.00280 0.09518 0.09609 2.60293 D88 -2.83374 -0.00460 -0.01833 -0.23281 -0.23451 -3.06825 D89 -0.16521 -0.00472 0.00275 -0.05354 -0.05089 -0.21610 D90 -0.97676 0.00366 0.01532 0.11685 0.13255 -0.84421 D91 3.12322 0.00390 0.01185 0.11529 0.14669 -3.01328 Item Value Threshold Converged? Maximum Force 0.029601 0.000450 NO RMS Force 0.004274 0.000300 NO Maximum Displacement 0.359246 0.001800 NO RMS Displacement 0.044732 0.001200 NO Predicted change in Energy=-1.230543D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.840834 -0.252675 -0.288345 2 6 0 -4.282904 0.446118 1.055994 3 6 0 -4.081985 0.814925 -1.124736 4 6 0 -6.266278 -0.068929 0.257272 5 6 0 -5.682527 0.379405 1.659994 6 6 0 -3.708632 1.583734 0.209224 7 6 0 -2.976800 -0.246804 1.097003 8 6 0 -4.130811 -1.612857 -0.212428 9 8 0 -3.512573 -2.049346 -1.169188 10 8 0 -2.326242 0.877809 0.222904 11 6 0 -2.615384 0.515345 -1.311266 12 1 0 -6.834665 0.721126 -0.250950 13 1 0 -6.889475 -0.968268 0.268199 14 1 0 -5.773568 -0.384392 2.445199 15 1 0 -6.084388 1.315560 2.057308 16 1 0 -4.620748 1.264253 -1.950379 17 1 0 -3.622392 2.632853 0.407403 18 1 0 -2.363213 -0.533056 -1.502075 19 1 0 -2.019393 1.264112 -1.848839 20 1 0 -2.340458 -0.511829 1.891025 21 1 0 -4.370033 -2.236025 0.648782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.614573 0.000000 3 C 1.554082 2.220804 0.000000 4 C 1.537320 2.199319 2.731718 0.000000 5 C 2.214497 1.525847 3.241317 1.584108 0.000000 6 C 2.214013 1.530026 1.584268 3.045514 2.729726 7 C 2.322465 1.479098 2.699042 3.399626 2.833735 8 C 1.536226 2.423099 2.593996 2.676667 3.143707 9 O 2.401705 3.431062 2.920660 3.679637 4.314139 10 O 2.804022 2.170006 2.214208 4.052330 3.684872 11 C 2.566875 2.896436 1.508462 4.016306 4.272497 12 H 2.219246 2.880141 2.889559 1.097971 2.257410 13 H 2.240256 3.068439 3.605835 1.094214 2.282551 14 H 2.891299 2.200390 4.128469 2.264797 1.099191 15 H 3.083484 2.236940 3.792843 2.278162 1.093497 16 H 2.260944 3.133969 1.083443 3.059226 3.865892 17 H 3.208572 2.374607 2.421474 3.783160 3.300177 18 H 2.773149 3.344804 2.216667 4.306347 4.674303 19 H 3.563189 3.772355 2.231677 4.924301 5.149094 20 H 3.326964 2.321214 3.726661 4.275204 3.466568 21 H 2.243554 2.714278 3.540711 2.906084 3.096072 6 7 8 9 10 6 C 0.000000 7 C 2.162082 0.000000 8 C 3.251802 2.216406 0.000000 9 O 3.890723 2.944797 1.219889 0.000000 10 O 1.552262 1.565896 3.106349 3.451599 0.000000 11 C 2.156046 2.551716 2.834292 2.720804 1.602704 12 H 3.275352 4.199642 3.572084 4.422100 4.535963 13 H 4.078474 4.064044 2.873452 3.826000 4.922717 14 H 3.624509 3.107809 3.357196 4.576894 4.291364 15 H 3.021846 3.608361 4.188531 5.324199 4.204798 16 H 2.365989 3.777882 3.396803 3.580258 3.183905 17 H 1.071151 3.030637 4.320733 4.941729 2.189572 18 H 3.036362 2.685821 2.439992 1.931574 2.228780 19 H 2.681662 3.446373 3.925924 3.697367 2.129673 20 H 3.015250 1.051494 2.973574 3.619767 2.171157 21 H 3.901438 2.469616 1.089609 2.018687 3.748922 11 12 13 14 15 11 C 0.000000 12 H 4.355335 0.000000 13 H 4.792043 1.768212 0.000000 14 H 4.989458 3.101180 2.515052 0.000000 15 H 4.901186 2.498863 3.010804 1.771131 0.000000 16 H 2.234013 2.843321 3.879866 4.834060 4.266899 17 H 2.907186 3.795632 4.864286 4.228941 3.243281 18 H 1.095054 4.809591 4.879583 5.218582 5.471172 19 H 1.097653 5.102444 5.760475 5.937185 5.637803 20 H 3.374217 5.128950 4.851335 3.479884 4.169414 21 H 3.806654 3.953311 2.845986 2.936932 4.187686 16 17 18 19 20 16 H 0.000000 17 H 2.903259 0.000000 18 H 2.920233 3.905716 0.000000 19 H 2.603336 3.087667 1.862330 0.000000 20 H 4.807345 3.705875 3.393242 4.152546 0.000000 21 H 4.366971 4.931856 3.399060 4.900467 2.938570 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537030 0.542679 0.493745 2 6 0 -0.719394 -0.685565 -0.538247 3 6 0 0.519007 -0.297954 1.264000 4 6 0 -2.049429 0.486276 0.763597 5 6 0 -2.234325 -0.539624 -0.429190 6 6 0 0.179853 -1.547161 0.350565 7 6 0 0.408801 -0.345772 -1.432366 8 6 0 0.064011 1.605243 -0.438830 9 8 0 1.077892 2.208146 -0.127892 10 8 0 1.388114 -1.202118 -0.560789 11 6 0 1.892980 -0.270911 0.641968 12 1 0 -2.307074 0.065384 1.744418 13 1 0 -2.585160 1.434835 0.660978 14 1 0 -2.687539 -0.099904 -1.328893 15 1 0 -2.792606 -1.447420 -0.184312 16 1 0 0.447567 -0.302906 2.345074 17 1 0 0.142972 -2.591678 0.585058 18 1 0 2.221202 0.698445 0.252403 19 1 0 2.665193 -0.891281 1.114907 20 1 0 0.578160 -0.518478 -2.455660 21 1 0 -0.557603 1.921519 -1.275976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7456091 1.4365577 1.1126396 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 369.3412552650 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.014046 0.000806 -0.008319 Ang= 1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.134801826670 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 1.0037 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 0.005670955 0.002131395 0.009022676 2 6 -0.015046510 -0.011502758 -0.002879175 3 6 -0.021998463 0.015635936 0.002559173 4 6 0.006882794 0.002372982 0.002239374 5 6 0.002969790 -0.000946885 -0.006832767 6 6 -0.007251717 0.007049806 -0.004056818 7 6 0.010499487 0.001792010 0.016483696 8 6 -0.015781585 -0.003778043 -0.010113842 9 8 0.003720166 -0.004771051 -0.001562942 10 8 0.008830183 -0.008889403 -0.013528116 11 6 0.013460888 0.003386898 0.010223101 12 1 0.000471474 -0.000840588 0.001036928 13 1 0.002210309 -0.000172534 0.001236214 14 1 -0.000621528 0.000279909 -0.001428182 15 1 0.000829072 -0.000160602 -0.001590021 16 1 -0.002012368 0.002461014 -0.001322206 17 1 -0.001383302 -0.000070785 -0.001315125 18 1 0.008216538 -0.003063544 -0.001443018 19 1 -0.000717890 -0.003987944 0.000851978 20 1 0.001222811 0.002688574 -0.001398803 21 1 -0.000171105 0.000385615 0.003817873 ------------------------------------------------------------------- Cartesian Forces: Max 0.021998463 RMS 0.006936799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025547323 RMS 0.006605561 Search for a local minimum. Step number 13 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -7.10D-03 DEPred=-1.23D-02 R= 5.77D-01 TightC=F SS= 1.41D+00 RLast= 6.02D-01 DXNew= 3.3232D+00 1.8053D+00 Trust test= 5.77D-01 RLast= 6.02D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 0 1 0 -1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00569 0.01095 0.01485 0.01554 0.01870 Eigenvalues --- 0.01891 0.02028 0.02307 0.03075 0.03287 Eigenvalues --- 0.03695 0.03925 0.04291 0.04555 0.04718 Eigenvalues --- 0.04972 0.05037 0.05250 0.05838 0.06058 Eigenvalues --- 0.06159 0.06428 0.07123 0.08052 0.08103 Eigenvalues --- 0.08580 0.09444 0.09610 0.11176 0.11367 Eigenvalues --- 0.11936 0.12261 0.13022 0.14176 0.14690 Eigenvalues --- 0.16838 0.21638 0.25306 0.25987 0.26923 Eigenvalues --- 0.28113 0.30355 0.33793 0.35029 0.36735 Eigenvalues --- 0.36934 0.37113 0.37213 0.37228 0.37230 Eigenvalues --- 0.37239 0.37337 0.37753 0.41497 0.44289 Eigenvalues --- 0.70964 2.42873 RFO step: Lambda=-8.29308562D-03 EMin= 5.68810356D-03 Quartic linear search produced a step of -0.18730. Iteration 1 RMS(Cart)= 0.03207100 RMS(Int)= 0.00089229 Iteration 2 RMS(Cart)= 0.00092367 RMS(Int)= 0.00045034 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00045034 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05110 -0.00494 -0.00884 0.00531 -0.00388 3.04722 R2 2.93679 0.00075 0.00356 0.00475 0.00833 2.94512 R3 2.90511 -0.00793 -0.00262 -0.01786 -0.02049 2.88462 R4 2.90305 0.00759 0.00289 0.00172 0.00456 2.90760 R5 2.88343 -0.00630 -0.00119 -0.01602 -0.01717 2.86626 R6 2.89133 0.00497 0.00003 0.01815 0.01815 2.90948 R7 2.79509 0.02555 0.00849 0.00867 0.01729 2.81238 R8 2.99383 -0.00670 -0.01510 0.01517 -0.00009 2.99374 R9 2.04741 0.00303 -0.00264 0.01402 0.01138 2.05879 R10 2.99353 -0.00650 -0.00665 -0.02199 -0.02824 2.96529 R11 2.07487 -0.00133 -0.00010 -0.00141 -0.00151 2.07336 R12 2.06776 -0.00110 -0.00094 -0.00008 -0.00102 2.06674 R13 2.07717 -0.00116 -0.00012 -0.00123 -0.00135 2.07582 R14 2.06641 -0.00102 -0.00025 -0.00126 -0.00151 2.06490 R15 2.02418 -0.00042 0.00117 -0.00477 -0.00360 2.02058 R16 4.18840 0.00834 -0.02628 0.11388 0.08765 4.27605 R17 2.95911 0.00380 -0.00646 0.02359 0.01740 2.97652 R18 1.98704 -0.00099 0.00009 -0.00327 -0.00318 1.98385 R19 2.30526 0.00772 0.00855 -0.01619 -0.00776 2.29750 R20 2.05906 0.00283 0.00032 0.00663 0.00695 2.06601 R21 5.14157 0.00241 -0.01698 0.03649 0.01930 5.16088 R22 3.02867 -0.00711 -0.02446 -0.05343 -0.07776 2.95091 R23 2.06935 0.00508 -0.00356 0.01632 0.01276 2.08211 R24 2.07426 -0.00353 0.00211 -0.01053 -0.00842 2.06584 A1 1.55285 0.00041 0.00063 0.00538 0.00580 1.55865 A2 1.54396 0.00085 0.00180 -0.00351 -0.00162 1.54235 A3 1.75417 -0.00185 0.00223 -0.00459 -0.00283 1.75134 A4 2.16719 -0.01044 0.00164 -0.03098 -0.02935 2.13784 A5 1.99232 0.01984 -0.00202 0.06811 0.06621 2.05853 A6 2.11395 -0.00950 -0.00035 -0.03721 -0.03760 2.07635 A7 1.56449 -0.00126 -0.00126 -0.00389 -0.00512 1.55937 A8 1.56149 -0.00078 -0.00288 0.00188 -0.00118 1.56032 A9 1.69660 0.00424 -0.00856 0.03201 0.02345 1.72005 A10 2.20914 -0.00975 0.00234 -0.01366 -0.01127 2.19787 A11 2.46312 -0.00879 -0.00359 0.00896 0.00576 2.46889 A12 1.60303 0.01826 0.00251 0.00040 0.00282 1.60585 A13 1.56608 0.00116 -0.00203 0.00290 0.00067 1.56675 A14 2.04004 -0.00013 0.00362 0.00398 0.00794 2.04798 A15 2.16227 0.00025 0.01131 -0.02398 -0.01250 2.14977 A16 1.57721 -0.00016 -0.00156 0.00626 0.00454 1.58176 A17 1.98419 -0.00029 -0.00031 0.00463 0.00433 1.98853 A18 2.01906 0.00025 0.00043 -0.00900 -0.00853 2.01053 A19 1.97903 0.00024 -0.00477 0.01385 0.00905 1.98808 A20 2.01934 -0.00080 0.00123 -0.01126 -0.00995 2.00939 A21 1.87675 0.00060 0.00376 -0.00278 0.00099 1.87773 A22 1.57067 0.00093 0.00063 0.00536 0.00590 1.57657 A23 1.97048 -0.00061 -0.00182 0.00387 0.00207 1.97255 A24 2.03029 0.00004 0.00038 -0.00686 -0.00643 2.02386 A25 1.98818 -0.00027 -0.00106 -0.00098 -0.00203 1.98615 A26 2.01375 -0.00094 -0.00100 -0.00144 -0.00240 2.01135 A27 1.88063 0.00074 0.00230 0.00050 0.00277 1.88340 A28 1.58752 -0.00038 0.00413 -0.00251 0.00129 1.58881 A29 2.28638 0.00090 -0.00079 0.00548 0.00484 2.29122 A30 2.27845 -0.00214 -0.00187 -0.00540 -0.00711 2.27134 A31 1.38227 -0.00778 0.00659 -0.03911 -0.03248 1.34979 A32 1.58573 0.02340 -0.00122 0.02613 0.02368 1.60941 A33 2.30961 -0.00404 -0.00468 0.02414 0.01957 2.32918 A34 1.90623 0.00016 0.00048 -0.03851 -0.03775 1.86848 A35 2.22167 0.00557 -0.00833 0.05126 0.04253 2.26420 A36 1.92956 -0.01118 0.00770 -0.03098 -0.02271 1.90685 A37 1.29130 0.00503 0.00059 -0.00619 -0.00567 1.28564 A38 2.10864 0.01340 -0.00732 0.02869 0.02152 2.13016 A39 2.03082 -0.01082 0.00198 -0.00937 -0.00778 2.02304 A40 2.00426 -0.00519 0.00135 -0.02377 -0.02233 1.98193 A41 1.57065 -0.00185 0.01084 -0.03938 -0.02855 1.54211 A42 2.12531 -0.00247 0.00191 -0.00440 -0.00364 2.12166 A43 1.44123 0.00733 0.00428 -0.01652 -0.01234 1.42889 A44 1.87231 0.00389 0.00544 0.02137 0.02588 1.89818 A45 1.79536 0.00058 0.00120 -0.00164 -0.00044 1.79492 A46 0.61386 0.00751 0.03196 -0.05108 -0.01908 0.59479 A47 2.58230 0.00160 0.02224 -0.04866 -0.02677 2.55553 A48 1.91960 0.00257 0.00261 -0.00754 -0.00389 1.91571 A49 1.78910 0.00059 -0.00628 -0.02222 -0.02622 1.76288 A50 2.02942 -0.00461 0.00428 -0.03373 -0.02957 1.99986 D1 2.33365 -0.01160 0.00259 -0.04458 -0.04192 2.29173 D2 0.12439 -0.00188 0.00015 -0.03095 -0.03076 0.09363 D3 -1.47773 -0.02017 -0.00219 -0.03142 -0.03331 -1.51104 D4 0.16552 -0.00109 0.00104 -0.01346 -0.01235 0.15318 D5 -2.04374 0.00863 -0.00141 0.00017 -0.00119 -2.04493 D6 2.63733 -0.00966 -0.00375 -0.00030 -0.00374 2.63359 D7 -1.95313 0.00858 0.00081 0.02559 0.02652 -1.92661 D8 2.12079 0.01830 -0.00163 0.03922 0.03768 2.15847 D9 0.51867 0.00001 -0.00397 0.03875 0.03512 0.55379 D10 -0.12010 0.00134 -0.00077 0.02972 0.02912 -0.09098 D11 -2.36318 0.00034 -0.01462 0.05479 0.04043 -2.32275 D12 1.40606 0.00314 0.00178 0.03063 0.03228 1.43835 D13 -0.83702 0.00215 -0.01207 0.05570 0.04359 -0.79343 D14 -1.88392 0.00181 -0.00335 0.02760 0.02401 -1.85991 D15 2.15618 0.00081 -0.01719 0.05267 0.03532 2.19150 D16 -0.15938 0.00105 -0.00130 0.01266 0.01136 -0.14802 D17 1.86293 0.00118 -0.00741 0.03218 0.02471 1.88763 D18 -2.23573 0.00199 -0.00196 0.02453 0.02251 -2.21321 D19 -1.69025 -0.00058 -0.00322 0.00687 0.00396 -1.68629 D20 0.33206 -0.00045 -0.00934 0.02639 0.01731 0.34936 D21 2.51659 0.00036 -0.00389 0.01874 0.01511 2.53170 D22 1.60958 -0.00149 0.00238 0.00164 0.00392 1.61350 D23 -2.65129 -0.00136 -0.00374 0.02116 0.01726 -2.63403 D24 -0.46676 -0.00055 0.00171 0.01351 0.01507 -0.45169 D25 -0.34846 -0.00189 -0.00109 -0.01509 -0.01600 -0.36446 D26 -2.26364 0.00273 -0.00364 0.01857 0.01548 -2.24816 D27 1.07948 0.00258 0.01123 -0.06125 -0.04971 1.02976 D28 1.28553 0.00197 0.00018 0.00340 0.00375 1.28929 D29 -0.62964 0.00658 -0.00237 0.03705 0.03523 -0.59441 D30 2.71347 0.00643 0.01250 -0.04276 -0.02996 2.68352 D31 -1.99944 0.00048 -0.00454 0.00068 -0.00387 -2.00330 D32 2.36858 0.00509 -0.00709 0.03433 0.02761 2.39619 D33 -0.57150 0.00494 0.00778 -0.04548 -0.03758 -0.60907 D34 -0.16053 0.00114 -0.00124 0.01287 0.01161 -0.14892 D35 1.86586 0.00115 -0.00248 0.01510 0.01259 1.87845 D36 -2.22988 0.00169 -0.00055 0.01335 0.01280 -2.21708 D37 1.39400 -0.00058 -0.00586 0.01257 0.00665 1.40065 D38 -2.86279 -0.00057 -0.00710 0.01480 0.00763 -2.85516 D39 -0.67534 -0.00004 -0.00517 0.01306 0.00784 -0.66751 D40 -1.92464 -0.00201 0.01450 -0.03592 -0.02132 -1.94596 D41 0.10176 -0.00200 0.01326 -0.03368 -0.02034 0.08142 D42 2.28921 -0.00146 0.01519 -0.03543 -0.02014 2.26907 D43 -0.12200 0.00154 -0.00096 0.03076 0.02989 -0.09211 D44 2.51628 -0.00216 0.00149 0.02372 0.02520 2.54148 D45 -1.67804 0.00349 0.00287 0.03393 0.03684 -1.64120 D46 0.96024 -0.00021 0.00532 0.02689 0.03215 0.99239 D47 1.57436 0.00566 -0.00966 0.06285 0.05330 1.62767 D48 -2.07054 0.00196 -0.00721 0.05581 0.04861 -2.02193 D49 -0.35110 -0.00090 0.00048 -0.01817 -0.01778 -0.36888 D50 1.55844 -0.00495 0.00087 -0.06056 -0.06003 1.49841 D51 -2.64345 0.00131 0.00819 -0.06530 -0.05708 -2.70053 D52 1.36699 -0.00030 -0.01296 0.01907 0.00597 1.37296 D53 -3.00666 -0.00435 -0.01257 -0.02332 -0.03628 -3.04294 D54 -0.92536 0.00191 -0.00525 -0.02806 -0.03333 -0.95869 D55 -1.91659 -0.00256 0.00344 -0.02112 -0.01775 -1.93434 D56 -0.00705 -0.00661 0.00383 -0.06351 -0.06001 -0.06706 D57 2.07424 -0.00035 0.01115 -0.06826 -0.05705 2.01719 D58 0.12677 -0.00184 0.00045 -0.03196 -0.03146 0.09531 D59 -2.51526 0.00040 -0.00245 -0.03010 -0.03243 -2.54769 D60 2.26991 -0.00098 0.00882 -0.03481 -0.02614 2.24376 D61 -0.37213 0.00126 0.00592 -0.03294 -0.02711 -0.39924 D62 0.16868 -0.00101 0.00094 -0.01218 -0.01129 0.15738 D63 -1.84176 -0.00074 0.00287 -0.01892 -0.01606 -1.85782 D64 2.25249 -0.00071 0.00145 -0.01746 -0.01605 2.23644 D65 -1.85824 -0.00067 0.00299 -0.02340 -0.02042 -1.87867 D66 2.41450 -0.00040 0.00492 -0.03013 -0.02519 2.38932 D67 0.22557 -0.00037 0.00350 -0.02868 -0.02518 0.20039 D68 2.24478 -0.00103 0.00090 -0.02209 -0.02121 2.22357 D69 0.23434 -0.00076 0.00283 -0.02882 -0.02598 0.20837 D70 -1.95459 -0.00073 0.00141 -0.02736 -0.02597 -1.98056 D71 0.38234 -0.00151 -0.00179 0.01949 0.01765 0.39999 D72 2.42489 0.01562 -0.00980 0.05094 0.04136 2.46625 D73 -1.66863 0.01002 -0.00048 0.01567 0.01535 -1.65328 D74 -1.13802 -0.02394 -0.00275 -0.00272 -0.00524 -1.14326 D75 0.90453 -0.00681 -0.01076 0.02873 0.01848 0.92300 D76 3.09419 -0.01241 -0.00144 -0.00654 -0.00754 3.08666 D77 2.75181 -0.01112 -0.00639 0.04327 0.03704 2.78885 D78 -1.48883 0.00601 -0.01440 0.07472 0.06076 -1.42807 D79 0.70084 0.00041 -0.00508 0.03945 0.03474 0.73558 D80 -1.48235 -0.00499 -0.01425 0.07417 0.06053 -1.42182 D81 -0.10607 -0.00500 -0.00771 0.04396 0.03568 -0.07039 D82 2.41917 -0.00881 -0.01142 0.04475 0.03455 2.45372 D83 0.75778 0.01611 0.00951 -0.04804 -0.03788 0.71990 D84 -0.73506 0.00722 0.01116 -0.03900 -0.02660 -0.76166 D85 -2.59637 0.01544 -0.00627 0.03587 0.03071 -2.56566 D86 0.74369 -0.00686 -0.01720 0.08633 0.06883 0.81252 D87 2.60293 -0.00457 -0.01800 0.08481 0.06620 2.66913 D88 -3.06825 0.00038 0.04392 -0.10179 -0.05987 -3.12812 D89 -0.21610 0.00564 0.00953 -0.05481 -0.04516 -0.26127 D90 -0.84421 -0.00228 -0.02483 -0.00050 -0.02507 -0.86929 D91 -3.01328 0.00150 -0.02747 0.05642 0.02611 -2.98717 Item Value Threshold Converged? Maximum Force 0.025547 0.000450 NO RMS Force 0.006606 0.000300 NO Maximum Displacement 0.176912 0.001800 NO RMS Displacement 0.032294 0.001200 NO Predicted change in Energy=-5.239515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.832277 -0.240038 -0.302406 2 6 0 -4.282167 0.439191 1.052678 3 6 0 -4.119792 0.873783 -1.127427 4 6 0 -6.248769 -0.077392 0.242778 5 6 0 -5.680000 0.364961 1.636730 6 6 0 -3.711775 1.601394 0.219371 7 6 0 -2.956886 -0.234980 1.115933 8 6 0 -4.154119 -1.618430 -0.215577 9 8 0 -3.511794 -2.080707 -1.138533 10 8 0 -2.294042 0.846158 0.181731 11 6 0 -2.625200 0.497099 -1.303846 12 1 0 -6.834748 0.698861 -0.265013 13 1 0 -6.850538 -0.990540 0.255270 14 1 0 -5.778705 -0.400120 2.418755 15 1 0 -6.084652 1.300961 2.029348 16 1 0 -4.695049 1.357871 -1.915888 17 1 0 -3.612977 2.643544 0.437197 18 1 0 -2.392677 -0.562180 -1.498370 19 1 0 -1.984922 1.207856 -1.832944 20 1 0 -2.299606 -0.462976 1.902126 21 1 0 -4.392609 -2.213255 0.670189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.612521 0.000000 3 C 1.558490 2.228922 0.000000 4 C 1.526476 2.188680 2.704577 0.000000 5 C 2.201115 1.516762 3.214609 1.569164 0.000000 6 C 2.217802 1.539630 1.584222 3.042237 2.722422 7 C 2.351340 1.488246 2.759415 3.409359 2.836637 8 C 1.538637 2.420469 2.654011 2.640540 3.113390 9 O 2.414715 3.427064 3.016422 3.662284 4.287715 10 O 2.803007 2.208350 2.246781 4.061594 3.716623 11 C 2.533267 2.881336 1.551393 3.981500 4.242199 12 H 2.211972 2.884339 2.854005 1.097174 2.249791 13 H 2.224328 3.045738 3.583926 1.093673 2.261852 14 H 2.885493 2.193225 4.117066 2.249442 1.098478 15 H 3.062711 2.223845 3.742778 2.262437 1.092697 16 H 2.274966 3.134777 1.089465 3.022229 3.817997 17 H 3.216947 2.384492 2.415980 3.793242 3.302030 18 H 2.736011 3.328778 2.276514 4.258646 4.636264 19 H 3.542086 3.767625 2.273111 4.913337 5.138358 20 H 3.365127 2.337951 3.778649 4.300930 3.490412 21 H 2.243398 2.682156 3.582688 2.861804 3.039535 6 7 8 9 10 6 C 0.000000 7 C 2.178520 0.000000 8 C 3.279042 2.262790 0.000000 9 O 3.929601 2.966015 1.215783 0.000000 10 O 1.606788 1.575105 3.113188 3.434030 0.000000 11 C 2.172626 2.549762 2.827965 2.731019 1.561553 12 H 3.286663 4.221005 3.543735 4.419396 4.565008 13 H 4.070779 4.058588 2.808313 3.778672 4.913301 14 H 3.621539 3.112439 3.326149 4.540656 4.324392 15 H 2.999470 3.602272 4.158063 5.300071 4.241375 16 H 2.363358 3.840615 3.470163 3.718628 3.229039 17 H 1.069246 3.029363 4.345500 4.981136 2.243981 18 H 3.061324 2.694433 2.421549 1.920373 2.194513 19 H 2.710884 3.423794 3.912695 3.691638 2.070096 20 H 3.014549 1.049809 3.042853 3.651309 2.161856 21 H 3.901066 2.484665 1.093287 2.016155 3.742003 11 12 13 14 15 11 C 0.000000 12 H 4.340527 0.000000 13 H 4.743142 1.767772 0.000000 14 H 4.960580 3.086357 2.485577 0.000000 15 H 4.870748 2.487823 2.997484 1.771699 0.000000 16 H 2.323747 2.781725 3.856824 4.801456 4.183196 17 H 2.934989 3.828146 4.870468 4.228574 3.232128 18 H 1.101807 4.779476 4.809498 5.180282 5.435694 19 H 1.093196 5.122334 5.733045 5.920754 5.633273 20 H 3.362441 5.158863 4.868413 3.517809 4.177826 21 H 3.790325 3.913957 2.776437 2.875100 4.130379 16 17 18 19 20 16 H 0.000000 17 H 2.891512 0.000000 18 H 3.026852 3.938556 0.000000 19 H 2.715543 3.140909 1.846952 0.000000 20 H 4.861158 3.677149 3.403216 4.103834 0.000000 21 H 4.419525 4.924490 3.380596 4.875103 2.993628 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540920 0.512488 0.509028 2 6 0 -0.700566 -0.681560 -0.562881 3 6 0 0.471390 -0.364137 1.306305 4 6 0 -2.047622 0.444173 0.744209 5 6 0 -2.208013 -0.548822 -0.460163 6 6 0 0.190223 -1.572930 0.321662 7 6 0 0.440598 -0.334125 -1.452775 8 6 0 0.022498 1.622317 -0.395540 9 8 0 1.027289 2.242582 -0.106067 10 8 0 1.460974 -1.133816 -0.558190 11 6 0 1.873578 -0.240232 0.654127 12 1 0 -2.327679 0.015277 1.714471 13 1 0 -2.579109 1.393988 0.636994 14 1 0 -2.660968 -0.094572 -1.351871 15 1 0 -2.754969 -1.467975 -0.236593 16 1 0 0.335004 -0.429976 2.385192 17 1 0 0.168973 -2.625154 0.510499 18 1 0 2.175812 0.756982 0.296079 19 1 0 2.684351 -0.833893 1.084580 20 1 0 0.649028 -0.518650 -2.465003 21 1 0 -0.603546 1.910823 -1.244132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7276318 1.4354411 1.1137960 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 368.8382411180 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.009393 0.007014 -0.009586 Ang= -1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.131217562588 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 1.0037 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 0.007455169 0.002245558 0.005134468 2 6 0.009355199 -0.007953153 -0.006802301 3 6 0.006226694 -0.001984494 0.008298511 4 6 -0.002318786 0.000517626 -0.000501830 5 6 0.000842025 0.001546637 0.001640488 6 6 0.003385984 -0.005834812 -0.006923646 7 6 0.002705889 0.006498073 0.009593795 8 6 -0.012916670 -0.000605492 -0.008704226 9 8 0.002668565 -0.005135519 -0.004423401 10 8 -0.017920203 0.002290616 0.001882857 11 6 -0.003691563 0.008861249 0.003478494 12 1 -0.000307906 -0.000327098 0.000747511 13 1 0.000187334 -0.000816896 0.000599837 14 1 -0.000636091 -0.000007696 -0.000014660 15 1 0.000121144 0.000635675 -0.000191429 16 1 0.005172694 -0.001349333 0.000761167 17 1 0.000952506 -0.001000295 -0.000736187 18 1 0.003090497 0.000367968 -0.001946589 19 1 -0.002475638 -0.001600067 -0.003408909 20 1 -0.000440655 0.002669642 -0.000722448 21 1 -0.001456187 0.000981809 0.002238498 ------------------------------------------------------------------- Cartesian Forces: Max 0.017920203 RMS 0.004808306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021453378 RMS 0.004228468 Search for a local minimum. Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -3.58D-03 DEPred=-5.24D-03 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 3.3232D+00 1.0828D+00 Trust test= 6.84D-01 RLast= 3.61D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 0 1 0 -1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00565 0.01153 0.01471 0.01531 0.01937 Eigenvalues --- 0.02008 0.02242 0.02425 0.03033 0.03287 Eigenvalues --- 0.03695 0.03884 0.04132 0.04315 0.04581 Eigenvalues --- 0.05004 0.05091 0.05251 0.05809 0.06036 Eigenvalues --- 0.06283 0.06570 0.07374 0.08058 0.08184 Eigenvalues --- 0.08528 0.09465 0.09526 0.11061 0.11345 Eigenvalues --- 0.11616 0.12273 0.12859 0.14208 0.14681 Eigenvalues --- 0.16829 0.20394 0.25285 0.25997 0.26859 Eigenvalues --- 0.27882 0.30762 0.34067 0.35412 0.36567 Eigenvalues --- 0.36921 0.37136 0.37196 0.37227 0.37230 Eigenvalues --- 0.37245 0.37337 0.38014 0.41069 0.45006 Eigenvalues --- 0.74224 3.06800 RFO step: Lambda=-5.46771287D-03 EMin= 5.65339015D-03 Quartic linear search produced a step of -0.18795. Iteration 1 RMS(Cart)= 0.02208160 RMS(Int)= 0.00057741 Iteration 2 RMS(Cart)= 0.00063120 RMS(Int)= 0.00029211 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00029211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04722 -0.00061 0.00073 -0.01625 -0.01495 3.03227 R2 2.94512 -0.00079 -0.00157 -0.01304 -0.01437 2.93075 R3 2.88462 0.00210 0.00385 -0.00824 -0.00464 2.87998 R4 2.90760 -0.00717 -0.00086 -0.01366 -0.01453 2.89307 R5 2.86626 0.00069 0.00323 -0.01513 -0.01165 2.85461 R6 2.90948 -0.00084 -0.00341 0.01251 0.00886 2.91834 R7 2.81238 -0.02145 -0.00325 -0.01523 -0.01797 2.79441 R8 2.99374 -0.00637 0.00002 -0.04770 -0.04750 2.94625 R9 2.05879 -0.00388 -0.00214 -0.00020 -0.00234 2.05645 R10 2.96529 -0.00176 0.00531 -0.02300 -0.01780 2.94750 R11 2.07336 -0.00041 0.00028 -0.00316 -0.00288 2.07048 R12 2.06674 0.00059 0.00019 0.00003 0.00022 2.06696 R13 2.07582 0.00005 0.00025 -0.00159 -0.00133 2.07449 R14 2.06490 0.00043 0.00028 -0.00065 -0.00036 2.06453 R15 2.02058 -0.00104 0.00068 -0.00335 -0.00267 2.01791 R16 4.27605 0.00501 -0.01647 0.16336 0.14639 4.42245 R17 2.97652 -0.00566 -0.00327 0.00821 0.00499 2.98151 R18 1.98385 -0.00140 0.00060 -0.00409 -0.00350 1.98036 R19 2.29750 0.00502 0.00146 0.00430 0.00565 2.30315 R20 2.06601 0.00160 -0.00131 0.00859 0.00729 2.07330 R21 5.16088 0.00422 -0.00363 0.10573 0.10201 5.26288 R22 2.95091 -0.00018 0.01462 -0.01988 -0.00545 2.94546 R23 2.08211 0.00064 -0.00240 0.01303 0.01064 2.09275 R24 2.06584 -0.00084 0.00158 -0.00924 -0.00766 2.05818 A1 1.55865 -0.00160 -0.00109 -0.00453 -0.00584 1.55281 A2 1.54235 -0.00050 0.00030 -0.00522 -0.00470 1.53765 A3 1.75134 0.00393 0.00053 0.02421 0.02495 1.77629 A4 2.13784 0.00535 0.00552 -0.00445 0.00098 2.13882 A5 2.05853 -0.00934 -0.01244 0.02501 0.01262 2.07115 A6 2.07635 0.00384 0.00707 -0.02278 -0.01581 2.06054 A7 1.55937 0.00008 0.00096 0.00498 0.00545 1.56482 A8 1.56032 -0.00038 0.00022 -0.00623 -0.00589 1.55442 A9 1.72005 0.00031 -0.00441 0.03715 0.03271 1.75276 A10 2.19787 0.00542 0.00212 -0.01939 -0.01724 2.18064 A11 2.46889 0.00503 -0.00108 0.01248 0.01058 2.47947 A12 1.60585 -0.01049 -0.00053 0.00005 -0.00059 1.60526 A13 1.56675 0.00155 -0.00013 0.01273 0.01285 1.57960 A14 2.04798 0.00151 -0.00149 0.02618 0.02454 2.07252 A15 2.14977 -0.00177 0.00235 -0.00581 -0.00420 2.14557 A16 1.58176 -0.00001 -0.00085 0.00522 0.00424 1.58599 A17 1.98853 0.00046 -0.00081 0.00722 0.00645 1.99497 A18 2.01053 -0.00019 0.00160 -0.00842 -0.00678 2.00375 A19 1.98808 -0.00163 -0.00170 0.00354 0.00175 1.98983 A20 2.00939 0.00118 0.00187 -0.01023 -0.00824 2.00115 A21 1.87773 0.00014 -0.00019 0.00264 0.00244 1.88017 A22 1.57657 0.00035 -0.00111 -0.00058 -0.00140 1.57517 A23 1.97255 0.00024 -0.00039 0.00753 0.00706 1.97960 A24 2.02386 -0.00031 0.00121 -0.00728 -0.00617 2.01769 A25 1.98615 0.00058 0.00038 -0.00055 -0.00016 1.98599 A26 2.01135 -0.00095 0.00045 -0.00300 -0.00275 2.00860 A27 1.88340 0.00013 -0.00052 0.00322 0.00277 1.88617 A28 1.58881 0.00039 -0.00024 -0.00221 -0.00248 1.58633 A29 2.29122 0.00110 -0.00091 0.00849 0.00759 2.29881 A30 2.27134 -0.00090 0.00134 -0.00686 -0.00557 2.26577 A31 1.34979 0.00249 0.00610 -0.03949 -0.03348 1.31632 A32 1.60941 -0.01636 -0.00445 -0.01442 -0.01894 1.59047 A33 2.32918 0.00197 -0.00368 0.01036 0.00676 2.33594 A34 1.86848 -0.00456 0.00709 -0.02493 -0.01835 1.85013 A35 2.26420 0.00056 -0.00799 0.05045 0.04246 2.30666 A36 1.90685 0.00896 0.00427 -0.00491 -0.00077 1.90608 A37 1.28564 -0.00626 0.00107 -0.02789 -0.02696 1.25868 A38 2.13016 -0.00642 -0.00405 0.02876 0.02403 2.15419 A39 2.02304 0.00440 0.00146 -0.02425 -0.02325 1.99979 A40 1.98193 0.00302 0.00420 -0.02145 -0.01655 1.96538 A41 1.54211 0.00066 0.00537 -0.02222 -0.01721 1.52490 A42 2.12166 0.00243 0.00068 0.00483 0.00520 2.12686 A43 1.42889 -0.00641 0.00232 -0.00848 -0.00671 1.42218 A44 1.89818 0.00361 -0.00486 0.02510 0.01990 1.91809 A45 1.79492 -0.00004 0.00008 0.00490 0.00497 1.79989 A46 0.59479 0.00214 0.00359 0.02641 0.03060 0.62538 A47 2.55553 -0.00134 0.00503 -0.02106 -0.01709 2.53844 A48 1.91571 -0.00035 0.00073 0.00083 0.00126 1.91696 A49 1.76288 0.00187 0.00493 0.04062 0.04609 1.80897 A50 1.99986 -0.00281 0.00556 -0.03149 -0.02523 1.97462 D1 2.29173 0.00557 0.00788 -0.01901 -0.01120 2.28053 D2 0.09363 0.00014 0.00578 0.00035 0.00604 0.09967 D3 -1.51104 0.01081 0.00626 0.00144 0.00789 -1.50315 D4 0.15318 0.00014 0.00232 -0.01491 -0.01263 0.14055 D5 -2.04493 -0.00530 0.00022 0.00445 0.00462 -2.04031 D6 2.63359 0.00537 0.00070 0.00554 0.00646 2.64005 D7 -1.92661 -0.00395 -0.00498 0.00763 0.00269 -1.92392 D8 2.15847 -0.00938 -0.00708 0.02700 0.01994 2.17840 D9 0.55379 0.00129 -0.00660 0.02808 0.02178 0.57558 D10 -0.09098 -0.00030 -0.00547 -0.00218 -0.00773 -0.09871 D11 -2.32275 0.00021 -0.00760 -0.01394 -0.02179 -2.34454 D12 1.43835 -0.00212 -0.00607 -0.01109 -0.01708 1.42126 D13 -0.79343 -0.00161 -0.00819 -0.02285 -0.03114 -0.82457 D14 -1.85991 -0.00303 -0.00451 -0.02960 -0.03424 -1.89416 D15 2.19150 -0.00251 -0.00664 -0.04136 -0.04830 2.14320 D16 -0.14802 -0.00026 -0.00214 0.01402 0.01192 -0.13611 D17 1.88763 -0.00198 -0.00464 0.02229 0.01758 1.90521 D18 -2.21321 -0.00154 -0.00423 0.02506 0.02078 -2.19243 D19 -1.68629 0.00222 -0.00074 0.02251 0.02191 -1.66438 D20 0.34936 0.00050 -0.00325 0.03078 0.02757 0.37694 D21 2.53170 0.00094 -0.00284 0.03355 0.03077 2.56248 D22 1.61350 0.00427 -0.00074 0.03707 0.03653 1.65003 D23 -2.63403 0.00255 -0.00324 0.04534 0.04220 -2.59183 D24 -0.45169 0.00298 -0.00283 0.04812 0.04540 -0.40629 D25 -0.36446 0.00188 0.00301 -0.00167 0.00109 -0.36338 D26 -2.24816 0.00115 -0.00291 0.04248 0.03953 -2.20863 D27 1.02976 -0.00245 0.00934 -0.03371 -0.02432 1.00544 D28 1.28929 0.00006 -0.00071 0.01204 0.01129 1.30058 D29 -0.59441 -0.00067 -0.00662 0.05619 0.04973 -0.54467 D30 2.68352 -0.00427 0.00563 -0.02000 -0.01411 2.66940 D31 -2.00330 -0.00062 0.00073 -0.00430 -0.00369 -2.00699 D32 2.39619 -0.00135 -0.00519 0.03985 0.03476 2.43094 D33 -0.60907 -0.00495 0.00706 -0.03634 -0.02909 -0.63817 D34 -0.14892 -0.00033 -0.00218 0.01378 0.01169 -0.13724 D35 1.87845 0.00053 -0.00237 0.01451 0.01236 1.89082 D36 -2.21708 0.00065 -0.00241 0.01950 0.01724 -2.19984 D37 1.40065 -0.00089 -0.00125 0.01022 0.00876 1.40941 D38 -2.85516 -0.00003 -0.00143 0.01095 0.00944 -2.84572 D39 -0.66751 0.00009 -0.00147 0.01594 0.01431 -0.65319 D40 -1.94596 -0.00234 0.00401 -0.05660 -0.05284 -1.99880 D41 0.08142 -0.00148 0.00382 -0.05586 -0.05216 0.02925 D42 2.26907 -0.00136 0.00379 -0.05088 -0.04729 2.22178 D43 -0.09211 -0.00031 -0.00562 -0.00140 -0.00703 -0.09914 D44 2.54148 0.00029 -0.00474 -0.00612 -0.01099 2.53048 D45 -1.64120 0.00001 -0.00692 -0.00355 -0.01001 -1.65121 D46 0.99239 0.00061 -0.00604 -0.00827 -0.01397 0.97842 D47 1.62767 0.00005 -0.01002 0.03556 0.02552 1.65318 D48 -2.02193 0.00064 -0.00914 0.03084 0.02155 -2.00038 D49 -0.36888 0.00109 0.00334 -0.00269 0.00040 -0.36847 D50 1.49841 0.00000 0.01128 -0.02392 -0.01247 1.48594 D51 -2.70053 -0.00363 0.01073 -0.04125 -0.03077 -2.73130 D52 1.37296 0.00349 -0.00112 0.05842 0.05750 1.43046 D53 -3.04294 0.00240 0.00682 0.03719 0.04463 -2.99831 D54 -0.95869 -0.00123 0.00626 0.01986 0.02633 -0.93236 D55 -1.93434 0.00305 0.00334 0.00233 0.00539 -1.92896 D56 -0.06706 0.00195 0.01128 -0.01890 -0.00749 -0.07454 D57 2.01719 -0.00168 0.01072 -0.03623 -0.02579 1.99141 D58 0.09531 0.00032 0.00591 0.00135 0.00727 0.10258 D59 -2.54769 -0.00120 0.00610 -0.00124 0.00493 -2.54276 D60 2.24376 0.00269 0.00491 0.04197 0.04679 2.29056 D61 -0.39924 0.00117 0.00510 0.03938 0.04446 -0.35478 D62 0.15738 0.00020 0.00212 -0.01495 -0.01283 0.14456 D63 -1.85782 -0.00036 0.00302 -0.02293 -0.01997 -1.87779 D64 2.23644 -0.00022 0.00302 -0.02436 -0.02132 2.21512 D65 -1.87867 0.00007 0.00384 -0.02648 -0.02261 -1.90128 D66 2.38932 -0.00050 0.00473 -0.03446 -0.02975 2.35957 D67 0.20039 -0.00036 0.00473 -0.03589 -0.03111 0.16929 D68 2.22357 0.00029 0.00399 -0.02442 -0.02042 2.20314 D69 0.20837 -0.00027 0.00488 -0.03240 -0.02757 0.18080 D70 -1.98056 -0.00013 0.00488 -0.03383 -0.02892 -2.00948 D71 0.39999 0.00052 -0.00332 0.00377 0.00079 0.40078 D72 2.46625 -0.00892 -0.00777 0.02796 0.02045 2.48670 D73 -1.65328 -0.00508 -0.00288 0.01657 0.01387 -1.63941 D74 -1.14326 0.01621 0.00098 0.02578 0.02673 -1.11653 D75 0.92300 0.00677 -0.00347 0.04997 0.04639 0.96939 D76 3.08666 0.01061 0.00142 0.03858 0.03981 3.12646 D77 2.78885 0.00605 -0.00696 0.00808 0.00100 2.78985 D78 -1.42807 -0.00339 -0.01142 0.03227 0.02065 -1.40742 D79 0.73558 0.00045 -0.00653 0.02088 0.01407 0.74965 D80 -1.42182 0.00094 -0.01138 0.01156 -0.00021 -1.42203 D81 -0.07039 -0.00133 -0.00671 -0.03346 -0.04003 -0.11043 D82 2.45372 0.00392 -0.00649 0.00997 0.00286 2.45658 D83 0.71990 -0.01247 0.00712 -0.04613 -0.03978 0.68012 D84 -0.76166 -0.00404 0.00500 -0.00988 -0.00499 -0.76665 D85 -2.56566 -0.00857 -0.00577 0.03224 0.02657 -2.53909 D86 0.81252 0.00154 -0.01294 0.01624 0.00332 0.81584 D87 2.66913 0.00057 -0.01244 0.00530 -0.00682 2.66231 D88 -3.12812 0.00381 0.01125 0.09325 0.10361 -3.02451 D89 -0.26127 -0.00019 0.00849 0.02722 0.03624 -0.22502 D90 -0.86929 -0.00250 0.00471 -0.00240 0.00223 -0.86706 D91 -2.98717 -0.00011 -0.00491 0.01163 0.00548 -2.98169 Item Value Threshold Converged? Maximum Force 0.021453 0.000450 NO RMS Force 0.004228 0.000300 NO Maximum Displacement 0.098306 0.001800 NO RMS Displacement 0.022160 0.001200 NO Predicted change in Energy=-3.322698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.831272 -0.247951 -0.303216 2 6 0 -4.277683 0.416055 1.048599 3 6 0 -4.115050 0.865851 -1.110506 4 6 0 -6.240744 -0.080882 0.251869 5 6 0 -5.669560 0.364279 1.633315 6 6 0 -3.712349 1.585155 0.212818 7 6 0 -2.949932 -0.228570 1.139140 8 6 0 -4.196670 -1.640162 -0.250055 9 8 0 -3.532646 -2.110408 -1.157444 10 8 0 -2.319455 0.866066 0.193859 11 6 0 -2.617897 0.516452 -1.295488 12 1 0 -6.836056 0.687947 -0.253069 13 1 0 -6.835341 -0.998561 0.278214 14 1 0 -5.783294 -0.389539 2.423206 15 1 0 -6.058405 1.312642 2.011434 16 1 0 -4.657886 1.362529 -1.912304 17 1 0 -3.617250 2.627816 0.422764 18 1 0 -2.349542 -0.539356 -1.494656 19 1 0 -2.007730 1.225633 -1.853154 20 1 0 -2.289913 -0.423172 1.929534 21 1 0 -4.444631 -2.220763 0.647241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.604608 0.000000 3 C 1.550885 2.211448 0.000000 4 C 1.524022 2.176082 2.696469 0.000000 5 C 2.197204 1.510594 3.193216 1.559747 0.000000 6 C 2.208745 1.544321 1.559087 3.028198 2.709063 7 C 2.370697 1.478737 2.759740 3.411525 2.827022 8 C 1.530947 2.433330 2.650875 2.619451 3.119980 9 O 2.425878 3.435800 3.033070 3.665915 4.298699 10 O 2.792372 2.183517 2.219353 4.034424 3.680629 11 C 2.543215 2.873972 1.548472 3.984487 4.232456 12 H 2.213047 2.883320 2.858447 1.095653 2.241410 13 H 2.217604 3.022622 3.578346 1.093789 2.247816 14 H 2.891326 2.192119 4.104408 2.240365 1.097772 15 H 3.049411 2.214021 3.704424 2.251938 1.092505 16 H 2.283171 3.131663 1.088227 3.045081 3.819869 17 H 3.204829 2.391595 2.388146 3.774780 3.286489 18 H 2.768290 3.331469 2.288929 4.289756 4.650084 19 H 3.542054 3.772039 2.263132 4.904744 5.128976 20 H 3.387386 2.330575 3.772870 4.305902 3.482792 21 H 2.223701 2.672409 3.567280 2.821601 3.025762 6 7 8 9 10 6 C 0.000000 7 C 2.174615 0.000000 8 C 3.294159 2.340259 0.000000 9 O 3.945516 3.025751 1.218775 0.000000 10 O 1.567674 1.577747 3.162621 3.486724 0.000000 11 C 2.148240 2.567629 2.869919 2.784998 1.558669 12 H 3.283226 4.228499 3.519440 4.422804 4.542153 13 H 4.053756 4.053453 2.766461 3.768966 4.886427 14 H 3.615804 3.114911 3.350784 4.565945 4.306357 15 H 2.968713 3.577546 4.159260 5.304575 4.181238 16 H 2.336610 3.841876 3.462939 3.727903 3.186009 17 H 1.067831 3.019511 4.359363 4.995496 2.200098 18 H 3.047336 2.719180 2.484489 1.995408 2.197088 19 H 2.702448 3.457785 3.946412 3.733437 2.101600 20 H 3.000636 1.047959 3.141241 3.731031 2.162308 21 H 3.899996 2.538685 1.097143 2.025039 3.774975 11 12 13 14 15 11 C 0.000000 12 H 4.348438 0.000000 13 H 4.749593 1.768211 0.000000 14 H 4.966813 3.071112 2.465502 0.000000 15 H 4.838051 2.474461 2.991545 1.772756 0.000000 16 H 2.293003 2.820026 3.887727 4.809670 4.166493 17 H 2.899819 3.818449 4.850527 4.218761 3.195746 18 H 1.107435 4.814210 4.845238 5.211788 5.429385 19 H 1.089144 5.114891 5.726744 5.928821 5.599159 20 H 3.375090 5.163890 4.870199 3.528250 4.149854 21 H 3.821452 3.871701 2.710249 2.880877 4.117067 16 17 18 19 20 16 H 0.000000 17 H 2.852440 0.000000 18 H 3.019942 3.913382 0.000000 19 H 2.654349 3.120332 1.833178 0.000000 20 H 4.853426 3.652493 3.426679 4.136051 0.000000 21 H 4.408710 4.923785 3.435731 4.905925 3.085193 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540247 0.513124 0.503590 2 6 0 -0.684858 -0.682486 -0.556775 3 6 0 0.486647 -0.344320 1.288143 4 6 0 -2.042308 0.415438 0.742158 5 6 0 -2.188168 -0.593845 -0.438047 6 6 0 0.223342 -1.552890 0.339047 7 6 0 0.433509 -0.366082 -1.470999 8 6 0 -0.023821 1.652569 -0.378888 9 8 0 0.984915 2.289855 -0.130433 10 8 0 1.450021 -1.140656 -0.545783 11 6 0 1.888353 -0.229280 0.640263 12 1 0 -2.317852 0.002195 1.718764 13 1 0 -2.589753 1.353229 0.610907 14 1 0 -2.671807 -0.168648 -1.327095 15 1 0 -2.697958 -1.527415 -0.188793 16 1 0 0.394560 -0.410976 2.370417 17 1 0 0.220545 -2.599753 0.549596 18 1 0 2.205944 0.759847 0.256627 19 1 0 2.698605 -0.787418 1.107390 20 1 0 0.637928 -0.592901 -2.473488 21 1 0 -0.674394 1.904870 -1.225541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7066328 1.4486930 1.1088992 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 368.9156036767 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.004812 -0.003611 -0.007701 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.127160615481 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0035 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 0.007261507 -0.003024140 -0.001091832 2 6 0.009837789 -0.005488838 -0.000246518 3 6 0.001905420 -0.001604792 -0.007651506 4 6 -0.007125761 -0.000606876 -0.003228112 5 6 -0.001331243 0.002153289 0.006803968 6 6 -0.002575750 0.004050502 0.002998528 7 6 0.003902435 0.007040241 0.009823895 8 6 -0.006392824 -0.004839652 -0.013516125 9 8 -0.003580738 0.000871413 0.002176579 10 8 0.003263297 0.000124782 0.001351396 11 6 -0.002840038 -0.003064288 0.001432188 12 1 -0.000718070 0.000174390 -0.000156847 13 1 -0.000781342 -0.001064564 -0.000050507 14 1 -0.000522809 -0.000084587 0.000828634 15 1 -0.000316527 0.000984343 0.000773776 16 1 0.001307554 -0.001842182 0.000201713 17 1 -0.000703534 0.001040789 0.000573988 18 1 0.000087017 0.002328218 0.000374820 19 1 -0.000331195 0.000527692 -0.001017718 20 1 0.000130202 0.002328448 -0.000709016 21 1 -0.000475389 -0.000004189 0.000328695 ------------------------------------------------------------------- Cartesian Forces: Max 0.013516125 RMS 0.003747923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009951451 RMS 0.001611468 Search for a local minimum. Step number 15 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 DE= -4.06D-03 DEPred=-3.32D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 3.3232D+00 1.0467D+00 Trust test= 1.22D+00 RLast= 3.49D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 0 1 0 -1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00567 0.00718 0.01160 0.01509 0.01806 Eigenvalues --- 0.01980 0.02182 0.02330 0.02780 0.03188 Eigenvalues --- 0.03422 0.03681 0.03855 0.04363 0.04640 Eigenvalues --- 0.05022 0.05099 0.05160 0.05813 0.06065 Eigenvalues --- 0.06380 0.06785 0.07629 0.07946 0.08191 Eigenvalues --- 0.08464 0.09489 0.09698 0.10966 0.11297 Eigenvalues --- 0.11824 0.12390 0.13185 0.14711 0.16292 Eigenvalues --- 0.16828 0.21782 0.25508 0.26218 0.27673 Eigenvalues --- 0.29206 0.33601 0.34499 0.35639 0.36884 Eigenvalues --- 0.37064 0.37187 0.37216 0.37230 0.37243 Eigenvalues --- 0.37301 0.38003 0.39484 0.44607 0.46788 Eigenvalues --- 0.79051 3.06689 RFO step: Lambda=-6.27601760D-03 EMin= 5.67204718D-03 Quartic linear search produced a step of 0.48838. Iteration 1 RMS(Cart)= 0.03579462 RMS(Int)= 0.01031004 Iteration 2 RMS(Cart)= 0.01082683 RMS(Int)= 0.00129324 Iteration 3 RMS(Cart)= 0.00006949 RMS(Int)= 0.00129236 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00129236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03227 0.00573 -0.00730 0.01769 0.01284 3.04511 R2 2.93075 0.00251 -0.00702 0.00088 -0.00526 2.92548 R3 2.87998 0.00619 -0.00227 0.01122 0.00777 2.88776 R4 2.89307 -0.00386 -0.00710 -0.02036 -0.02713 2.86594 R5 2.85461 0.00562 -0.00569 0.00331 -0.00115 2.85345 R6 2.91834 0.00093 0.00433 0.01895 0.02236 2.94071 R7 2.79441 -0.00189 -0.00878 -0.02890 -0.03502 2.75939 R8 2.94625 0.00530 -0.02320 0.01694 -0.00711 2.93914 R9 2.05645 -0.00164 -0.00114 -0.00170 -0.00284 2.05361 R10 2.94750 0.00536 -0.00869 0.03004 0.02228 2.96978 R11 2.07048 0.00058 -0.00140 -0.00239 -0.00379 2.06669 R12 2.06696 0.00132 0.00011 0.00340 0.00351 2.07047 R13 2.07449 0.00071 -0.00065 -0.00074 -0.00139 2.07310 R14 2.06453 0.00123 -0.00018 0.00190 0.00172 2.06625 R15 2.01791 0.00107 -0.00131 -0.00236 -0.00367 2.01424 R16 4.42245 0.00995 0.07150 0.29165 0.35985 4.78229 R17 2.98151 -0.00088 0.00244 0.00583 0.00855 2.99006 R18 1.98036 -0.00089 -0.00171 -0.00675 -0.00846 1.97190 R19 2.30315 -0.00479 0.00276 -0.01651 -0.01400 2.28915 R20 2.07330 0.00038 0.00356 0.00954 0.01310 2.08640 R21 5.26288 0.00033 0.04982 0.10328 0.15294 5.41582 R22 2.94546 0.00114 -0.00266 -0.06072 -0.06324 2.88221 R23 2.09275 -0.00227 0.00519 0.01001 0.01520 2.10795 R24 2.05818 0.00068 -0.00374 -0.01251 -0.01625 2.04193 A1 1.55281 0.00014 -0.00285 0.00697 0.00204 1.55485 A2 1.53765 0.00012 -0.00229 0.00078 0.00006 1.53771 A3 1.77629 0.00127 0.01218 0.03774 0.05010 1.82639 A4 2.13882 0.00080 0.00048 -0.01491 -0.01465 2.12417 A5 2.07115 -0.00012 0.00616 0.04638 0.05173 2.12288 A6 2.06054 -0.00092 -0.00772 -0.03948 -0.04798 2.01256 A7 1.56482 -0.00018 0.00266 0.00348 0.00397 1.56879 A8 1.55442 -0.00043 -0.00288 -0.00957 -0.01187 1.54255 A9 1.75276 0.00078 0.01598 0.05297 0.06891 1.82167 A10 2.18064 -0.00096 -0.00842 -0.03837 -0.04681 2.13383 A11 2.47947 0.00025 0.00517 0.00744 0.01021 2.48968 A12 1.60526 0.00063 -0.00029 0.01897 0.01696 1.62222 A13 1.57960 -0.00083 0.00628 -0.00353 0.00386 1.58345 A14 2.07252 -0.00039 0.01199 0.00923 0.02080 2.09332 A15 2.14557 -0.00013 -0.00205 -0.01621 -0.01938 2.12619 A16 1.58599 -0.00029 0.00207 -0.00351 -0.00229 1.58370 A17 1.99497 0.00014 0.00315 0.00940 0.01280 2.00778 A18 2.00375 0.00018 -0.00331 -0.00427 -0.00746 1.99628 A19 1.98983 -0.00026 0.00085 0.00658 0.00729 1.99712 A20 2.00115 0.00046 -0.00402 -0.00711 -0.01062 1.99053 A21 1.88017 -0.00022 0.00119 -0.00103 0.00005 1.88022 A22 1.57517 0.00038 -0.00068 -0.00101 -0.00035 1.57483 A23 1.97960 0.00002 0.00345 0.01212 0.01519 1.99480 A24 2.01769 -0.00007 -0.00302 -0.00698 -0.01050 2.00718 A25 1.98599 0.00031 -0.00008 0.00538 0.00504 1.99102 A26 2.00860 -0.00035 -0.00134 -0.00705 -0.00908 1.99952 A27 1.88617 -0.00020 0.00135 -0.00178 -0.00007 1.88610 A28 1.58633 0.00080 -0.00121 0.00120 -0.00045 1.58588 A29 2.29881 -0.00051 0.00371 0.00134 0.00538 2.30419 A30 2.26577 0.00015 -0.00272 0.00066 -0.00215 2.26363 A31 1.31632 -0.00131 -0.01635 -0.06015 -0.07685 1.23947 A32 1.59047 -0.00056 -0.00925 -0.00315 -0.01515 1.57532 A33 2.33594 0.00052 0.00330 0.01853 0.02243 2.35836 A34 1.85013 -0.00105 -0.00896 -0.04572 -0.05548 1.79465 A35 2.30666 0.00167 0.02074 0.08070 0.10042 2.40708 A36 1.90608 -0.00013 -0.00038 -0.02029 -0.01906 1.88702 A37 1.25868 -0.00072 -0.01317 -0.04862 -0.06229 1.19639 A38 2.15419 -0.00065 0.01173 0.02895 0.03804 2.19223 A39 1.99979 0.00043 -0.01135 -0.01883 -0.03314 1.96665 A40 1.96538 0.00109 -0.00808 -0.01084 -0.01564 1.94974 A41 1.52490 -0.00007 -0.00840 -0.02467 -0.03487 1.49003 A42 2.12686 0.00020 0.00254 -0.00404 -0.00375 2.12311 A43 1.42218 -0.00102 -0.00328 -0.02760 -0.03288 1.38930 A44 1.91809 -0.00123 0.00972 0.01302 0.02136 1.93945 A45 1.79989 0.00238 0.00243 0.05035 0.05323 1.85312 A46 0.62538 -0.00009 0.01494 0.00065 0.01907 0.64445 A47 2.53844 -0.00105 -0.00835 -0.05486 -0.06692 2.47152 A48 1.91696 0.00084 0.00062 -0.00341 -0.00332 1.91364 A49 1.80897 -0.00120 0.02251 0.01977 0.04427 1.85324 A50 1.97462 -0.00042 -0.01232 -0.02303 -0.03209 1.94253 D1 2.28053 0.00064 -0.00547 -0.01367 -0.01931 2.26122 D2 0.09967 0.00159 0.00295 0.02463 0.02740 0.12707 D3 -1.50315 0.00103 0.00385 0.00765 0.01358 -1.48958 D4 0.14055 -0.00015 -0.00617 0.00166 -0.00454 0.13601 D5 -2.04031 0.00080 0.00226 0.03995 0.04217 -1.99814 D6 2.64005 0.00025 0.00316 0.02297 0.02835 2.66840 D7 -1.92392 0.00067 0.00132 0.03911 0.04078 -1.88314 D8 2.17840 0.00162 0.00974 0.07740 0.08749 2.26590 D9 0.57558 0.00106 0.01064 0.06043 0.07367 0.64925 D10 -0.09871 -0.00143 -0.00378 -0.02444 -0.02839 -0.12710 D11 -2.34454 -0.00051 -0.01064 -0.00621 -0.01677 -2.36132 D12 1.42126 -0.00123 -0.00834 -0.01831 -0.02632 1.39494 D13 -0.82457 -0.00031 -0.01521 -0.00008 -0.01471 -0.83928 D14 -1.89416 -0.00295 -0.01672 -0.07646 -0.09498 -1.98914 D15 2.14320 -0.00202 -0.02359 -0.05823 -0.08337 2.05983 D16 -0.13611 0.00012 0.00582 -0.00036 0.00544 -0.13066 D17 1.90521 -0.00028 0.00859 0.00755 0.01571 1.92092 D18 -2.19243 -0.00030 0.01015 0.01067 0.02052 -2.17192 D19 -1.66438 -0.00008 0.01070 -0.01004 0.00213 -1.66225 D20 0.37694 -0.00048 0.01347 -0.00212 0.01240 0.38933 D21 2.56248 -0.00050 0.01503 0.00099 0.01720 2.57968 D22 1.65003 0.00155 0.01784 0.03968 0.05744 1.70747 D23 -2.59183 0.00115 0.02061 0.04759 0.06770 -2.52413 D24 -0.40629 0.00113 0.02217 0.05070 0.07251 -0.33378 D25 -0.36338 0.00046 0.00053 -0.00866 -0.00819 -0.37157 D26 -2.20863 -0.00053 0.01931 0.03767 0.05726 -2.15138 D27 1.00544 -0.00020 -0.01188 -0.05567 -0.06734 0.93810 D28 1.30058 0.00131 0.00551 0.03302 0.04073 1.34131 D29 -0.54467 0.00032 0.02429 0.07935 0.10617 -0.43850 D30 2.66940 0.00066 -0.00689 -0.01399 -0.01843 2.65098 D31 -2.00699 -0.00016 -0.00180 -0.02052 -0.02124 -2.02823 D32 2.43094 -0.00115 0.01697 0.02580 0.04420 2.47515 D33 -0.63817 -0.00081 -0.01421 -0.06753 -0.08040 -0.71856 D34 -0.13724 0.00010 0.00571 -0.00075 0.00507 -0.13216 D35 1.89082 0.00063 0.00604 0.00738 0.01394 1.90476 D36 -2.19984 0.00030 0.00842 0.00966 0.01823 -2.18161 D37 1.40941 -0.00052 0.00428 -0.00912 -0.00544 1.40397 D38 -2.84572 0.00000 0.00461 -0.00099 0.00342 -2.84230 D39 -0.65319 -0.00032 0.00699 0.00129 0.00771 -0.64548 D40 -1.99880 -0.00107 -0.02581 -0.09667 -0.12284 -2.12164 D41 0.02925 -0.00054 -0.02548 -0.08855 -0.11397 -0.08472 D42 2.22178 -0.00086 -0.02310 -0.08627 -0.10968 2.11209 D43 -0.09914 -0.00149 -0.00343 -0.02397 -0.02734 -0.12648 D44 2.53048 -0.00052 -0.00537 -0.01819 -0.02392 2.50656 D45 -1.65121 -0.00101 -0.00489 -0.02265 -0.02586 -1.67707 D46 0.97842 -0.00004 -0.00682 -0.01688 -0.02245 0.95597 D47 1.65318 -0.00073 0.01246 0.02854 0.04096 1.69414 D48 -2.00038 0.00024 0.01053 0.03431 0.04437 -1.95601 D49 -0.36847 0.00072 0.00020 -0.01078 -0.01130 -0.37977 D50 1.48594 -0.00015 -0.00609 -0.05393 -0.05954 1.42640 D51 -2.73130 -0.00067 -0.01503 -0.07757 -0.09319 -2.82448 D52 1.43046 0.00160 0.02808 0.07078 0.09938 1.52984 D53 -2.99831 0.00074 0.02180 0.02763 0.05113 -2.94718 D54 -0.93236 0.00021 0.01286 0.00399 0.01749 -0.91487 D55 -1.92896 0.00101 0.00263 -0.00625 -0.00561 -1.93457 D56 -0.07454 0.00014 -0.00366 -0.04940 -0.05385 -0.12840 D57 1.99141 -0.00038 -0.01259 -0.07304 -0.08750 1.90391 D58 0.10258 0.00165 0.00355 0.02535 0.02906 0.13164 D59 -2.54276 0.00103 0.00241 0.01944 0.02223 -2.52053 D60 2.29056 0.00043 0.02285 0.02672 0.04946 2.34002 D61 -0.35478 -0.00019 0.02171 0.02081 0.04264 -0.31214 D62 0.14456 -0.00014 -0.00626 0.00107 -0.00514 0.13942 D63 -1.87779 -0.00042 -0.00975 -0.01312 -0.02307 -1.90085 D64 2.21512 -0.00010 -0.01041 -0.00923 -0.01949 2.19563 D65 -1.90128 -0.00009 -0.01104 -0.00931 -0.02019 -1.92147 D66 2.35957 -0.00037 -0.01453 -0.02350 -0.03812 2.32144 D67 0.16929 -0.00005 -0.01519 -0.01961 -0.03455 0.13474 D68 2.20314 0.00004 -0.00997 -0.00747 -0.01741 2.18573 D69 0.18080 -0.00024 -0.01346 -0.02166 -0.03534 0.14546 D70 -2.00948 0.00008 -0.01412 -0.01777 -0.03177 -2.04124 D71 0.40078 0.00061 0.00039 0.01980 0.02162 0.42241 D72 2.48670 -0.00046 0.00999 0.03848 0.04965 2.53635 D73 -1.63941 -0.00003 0.00677 0.02003 0.02710 -1.61231 D74 -1.11653 0.00132 0.01306 0.02869 0.04161 -1.07491 D75 0.96939 0.00025 0.02265 0.04737 0.06964 1.03903 D76 3.12646 0.00068 0.01944 0.02892 0.04709 -3.10963 D77 2.78985 0.00099 0.00049 0.03141 0.03226 2.82211 D78 -1.40742 -0.00009 0.01009 0.05008 0.06029 -1.34713 D79 0.74965 0.00035 0.00687 0.03164 0.03774 0.78739 D80 -1.42203 0.00263 -0.00010 0.03858 0.03901 -1.38302 D81 -0.11043 0.00115 -0.01955 -0.02245 -0.04086 -0.15128 D82 2.45658 0.00239 0.00139 0.02761 0.02911 2.48568 D83 0.68012 -0.00014 -0.01943 -0.05458 -0.07464 0.60548 D84 -0.76665 0.00031 -0.00244 0.00282 0.00171 -0.76494 D85 -2.53909 -0.00049 0.01297 0.04492 0.05947 -2.47963 D86 0.81584 0.00105 0.00162 0.02817 0.02874 0.84458 D87 2.66231 -0.00076 -0.00333 -0.04692 -0.04900 2.61331 D88 -3.02451 0.00159 0.05060 0.09515 0.14184 -2.88267 D89 -0.22502 -0.00037 0.01770 0.02188 0.04157 -0.18346 D90 -0.86706 -0.00089 0.00109 0.00624 0.00792 -0.85914 D91 -2.98169 -0.00013 0.00268 0.02379 0.02217 -2.95952 Item Value Threshold Converged? Maximum Force 0.009951 0.000450 NO RMS Force 0.001611 0.000300 NO Maximum Displacement 0.243610 0.001800 NO RMS Displacement 0.043597 0.001200 NO Predicted change in Energy=-4.809891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.807850 -0.255992 -0.320006 2 6 0 -4.245509 0.383652 1.047931 3 6 0 -4.101739 0.873234 -1.109226 4 6 0 -6.219496 -0.083500 0.239191 5 6 0 -5.636466 0.344950 1.634268 6 6 0 -3.727544 1.593499 0.217511 7 6 0 -2.908857 -0.186270 1.191965 8 6 0 -4.281008 -1.678131 -0.323255 9 8 0 -3.603066 -2.177089 -1.194372 10 8 0 -2.332063 0.895285 0.191402 11 6 0 -2.625123 0.516109 -1.256557 12 1 0 -6.822155 0.684250 -0.254188 13 1 0 -6.810888 -1.005427 0.266516 14 1 0 -5.772286 -0.403256 2.424983 15 1 0 -6.007685 1.303476 2.007070 16 1 0 -4.627438 1.385334 -1.910702 17 1 0 -3.671189 2.635660 0.433944 18 1 0 -2.328698 -0.544558 -1.433790 19 1 0 -2.046015 1.192927 -1.868218 20 1 0 -2.231872 -0.294259 1.978659 21 1 0 -4.536357 -2.228835 0.598974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.611404 0.000000 3 C 1.548100 2.216684 0.000000 4 C 1.528136 2.183784 2.686720 0.000000 5 C 2.206110 1.509983 3.187668 1.571538 0.000000 6 C 2.208303 1.556154 1.555325 3.003767 2.685155 7 C 2.428393 1.460204 2.800179 3.446545 2.813837 8 C 1.516592 2.476360 2.675697 2.572339 3.124423 9 O 2.430357 3.463820 3.091989 3.644712 4.300767 10 O 2.777858 2.157936 2.196332 4.009044 3.647439 11 C 2.497512 2.820259 1.526317 3.939075 4.177840 12 H 2.223918 2.902582 2.857878 1.093646 2.255493 13 H 2.217616 3.020152 3.572327 1.095647 2.252450 14 H 2.913209 2.201487 4.112273 2.253869 1.097037 15 H 3.047429 2.207100 3.678184 2.256980 1.093415 16 H 2.292774 3.146863 1.086723 3.051911 3.829797 17 H 3.197201 2.403823 2.381784 3.731705 3.248144 18 H 2.733126 3.270272 2.293284 4.260252 4.598427 19 H 3.481962 3.741206 2.214559 4.846481 5.087023 20 H 3.452678 2.319601 3.794006 4.355607 3.481157 21 H 2.193249 2.666691 3.567867 2.750430 2.984367 6 7 8 9 10 6 C 0.000000 7 C 2.188010 0.000000 8 C 3.361892 2.530681 0.000000 9 O 4.028181 3.184320 1.211366 0.000000 10 O 1.560626 1.582270 3.268903 3.602124 0.000000 11 C 2.132834 2.563026 2.903049 2.865930 1.525202 12 H 3.259732 4.261815 3.470309 4.408372 4.517080 13 H 4.032844 4.093082 2.683403 3.714445 4.866027 14 H 3.611223 3.125163 3.376689 4.577305 4.302352 15 H 2.913019 3.533620 4.159544 5.305257 4.119887 16 H 2.320007 3.879433 3.467681 3.775357 3.150830 17 H 1.065889 3.019774 4.421993 5.081202 2.209297 18 H 3.042180 2.712849 2.515907 2.084824 2.171269 19 H 2.708923 3.465747 3.952857 3.772995 2.100583 20 H 2.983674 1.043483 3.378294 3.936159 2.149265 21 H 3.925549 2.678147 1.104077 2.022325 3.845147 11 12 13 14 15 11 C 0.000000 12 H 4.318344 0.000000 13 H 4.706958 1.768126 0.000000 14 H 4.929868 3.076175 2.469875 0.000000 15 H 4.765809 2.481953 3.000949 1.772850 0.000000 16 H 2.278755 2.837664 3.901726 4.827825 4.154602 17 H 2.905950 3.769630 4.810744 4.196887 3.115871 18 H 1.115479 4.805474 4.815959 5.173818 5.365603 19 H 1.080545 5.067085 5.665144 5.904614 5.543005 20 H 3.358268 5.197479 4.940099 3.570101 4.100040 21 H 3.824987 3.799845 2.603986 2.862615 4.077347 16 17 18 19 20 16 H 0.000000 17 H 2.824020 0.000000 18 H 3.039100 3.924857 0.000000 19 H 2.588932 3.165852 1.813145 0.000000 20 H 4.866918 3.611399 3.422986 4.128526 0.000000 21 H 4.401021 4.943588 3.441319 4.898704 3.310101 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534822 0.505832 0.484639 2 6 0 -0.621163 -0.721364 -0.556111 3 6 0 0.522987 -0.285500 1.291762 4 6 0 -2.032086 0.331765 0.735838 5 6 0 -2.125678 -0.720415 -0.427730 6 6 0 0.293589 -1.539479 0.400724 7 6 0 0.463288 -0.471837 -1.501572 8 6 0 -0.154813 1.703174 -0.365077 9 8 0 0.813651 2.410456 -0.194083 10 8 0 1.499984 -1.113042 -0.492762 11 6 0 1.878097 -0.126845 0.607550 12 1 0 -2.293273 -0.060775 1.722628 13 1 0 -2.626908 1.236553 0.568550 14 1 0 -2.654373 -0.357525 -1.317832 15 1 0 -2.565512 -1.679046 -0.139408 16 1 0 0.454922 -0.332298 2.375342 17 1 0 0.309812 -2.572666 0.662221 18 1 0 2.155795 0.853394 0.153339 19 1 0 2.713785 -0.567048 1.132361 20 1 0 0.697598 -0.804178 -2.462564 21 1 0 -0.837322 1.852299 -1.220020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6410418 1.4767482 1.0972688 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 368.3518425275 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999486 0.015660 -0.001763 -0.027926 Ang= 3.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.122616562933 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0034 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 -0.001536986 -0.003042219 -0.002666437 2 6 0.003631520 -0.002572115 0.002637926 3 6 -0.011631486 -0.004437569 -0.005753516 4 6 -0.004005421 0.000308861 0.003932506 5 6 -0.005076617 0.000701944 0.001178054 6 6 -0.004387972 0.000593406 0.004625342 7 6 0.002865716 0.009250130 0.006102236 8 6 -0.002377591 -0.002351568 -0.004240564 9 8 -0.002610174 0.001008147 -0.003946882 10 8 0.017532861 0.007392971 0.012372809 11 6 0.006954185 -0.014079442 -0.013087331 12 1 0.000027975 0.000724967 0.000038617 13 1 -0.000816912 0.000059147 -0.000045308 14 1 -0.000194659 -0.000183907 -0.000086396 15 1 -0.000537405 0.000440034 0.001010499 16 1 -0.000262386 -0.002946566 -0.001165898 17 1 0.000216212 0.001097908 0.001137886 18 1 -0.003003354 0.004444968 0.001187096 19 1 0.006031571 0.004418490 -0.002100675 20 1 0.000508725 0.000767429 0.000703777 21 1 -0.001327802 -0.001595015 -0.001833740 ------------------------------------------------------------------- Cartesian Forces: Max 0.017532861 RMS 0.004984721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018151702 RMS 0.004274439 Search for a local minimum. Step number 16 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -4.54D-03 DEPred=-4.81D-03 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 6.72D-01 DXNew= 3.3232D+00 2.0157D+00 Trust test= 9.45D-01 RLast= 6.72D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 0 1 0 -1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00481 0.00676 0.01164 0.01447 0.01657 Eigenvalues --- 0.02057 0.02180 0.02292 0.02661 0.03078 Eigenvalues --- 0.03360 0.03695 0.03770 0.04365 0.04771 Eigenvalues --- 0.05007 0.05095 0.05608 0.05846 0.06094 Eigenvalues --- 0.06420 0.06768 0.07713 0.07952 0.08465 Eigenvalues --- 0.08715 0.09352 0.09777 0.11210 0.11334 Eigenvalues --- 0.12306 0.12641 0.13248 0.15734 0.16059 Eigenvalues --- 0.18689 0.22678 0.25479 0.26190 0.27792 Eigenvalues --- 0.29282 0.33152 0.34743 0.36109 0.36864 Eigenvalues --- 0.37106 0.37215 0.37220 0.37230 0.37292 Eigenvalues --- 0.37405 0.38006 0.38743 0.44546 0.47166 Eigenvalues --- 0.78111 3.45630 RFO step: Lambda=-7.39006327D-03 EMin= 4.80657460D-03 Quartic linear search produced a step of 0.14764. Iteration 1 RMS(Cart)= 0.03719391 RMS(Int)= 0.00976175 Iteration 2 RMS(Cart)= 0.01030061 RMS(Int)= 0.00079049 Iteration 3 RMS(Cart)= 0.00005872 RMS(Int)= 0.00078929 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00078929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04511 0.00524 0.00190 0.02392 0.02802 3.07313 R2 2.92548 -0.00702 -0.00078 -0.01381 -0.01429 2.91120 R3 2.88776 0.00547 0.00115 0.02271 0.02341 2.91117 R4 2.86594 -0.00349 -0.00401 -0.02136 -0.02480 2.84115 R5 2.85345 0.00649 -0.00017 0.01704 0.01738 2.87084 R6 2.94071 -0.00299 0.00330 0.00666 0.00971 2.95042 R7 2.75939 0.01423 -0.00517 -0.03222 -0.03608 2.72331 R8 2.93914 0.00720 -0.00105 -0.03065 -0.03157 2.90757 R9 2.05361 -0.00040 -0.00042 -0.01335 -0.01377 2.03984 R10 2.96978 0.00123 0.00329 -0.00853 -0.00494 2.96484 R11 2.06669 0.00048 -0.00056 -0.00149 -0.00205 2.06464 R12 2.07047 0.00039 0.00052 0.00355 0.00407 2.07454 R13 2.07310 0.00009 -0.00021 -0.00003 -0.00023 2.07287 R14 2.06625 0.00091 0.00025 0.00415 0.00440 2.07065 R15 2.01424 0.00132 -0.00054 -0.00274 -0.00328 2.01095 R16 4.78229 0.01024 0.05313 0.30288 0.35354 5.13584 R17 2.99006 0.00865 0.00126 0.01515 0.01642 3.00648 R18 1.97190 0.00078 -0.00125 -0.00378 -0.00503 1.96687 R19 2.28915 0.00257 -0.00207 -0.00087 -0.00311 2.28604 R20 2.08640 -0.00043 0.00193 0.01019 0.01212 2.09852 R21 5.41582 0.00526 0.02258 0.09071 0.11326 5.52908 R22 2.88221 0.01585 -0.00934 0.05432 0.04488 2.92709 R23 2.10795 -0.00521 0.00224 -0.00380 -0.00155 2.10640 R24 2.04193 0.00719 -0.00240 0.00110 -0.00130 2.04063 A1 1.55485 0.00132 0.00030 -0.00369 -0.00415 1.55070 A2 1.53771 0.00015 0.00001 -0.00515 -0.00479 1.53293 A3 1.82639 -0.00128 0.00740 0.05902 0.06735 1.89374 A4 2.12417 -0.00169 -0.00216 0.00797 0.00542 2.12959 A5 2.12288 0.00313 0.00764 -0.00199 0.00382 2.12670 A6 2.01256 -0.00158 -0.00708 -0.01711 -0.02411 1.98845 A7 1.56879 -0.00143 0.00059 -0.00388 -0.00438 1.56441 A8 1.54255 -0.00079 -0.00175 -0.01517 -0.01692 1.52563 A9 1.82167 0.00244 0.01017 0.05545 0.06618 1.88785 A10 2.13383 -0.00345 -0.00691 -0.00989 -0.01703 2.11680 A11 2.48968 -0.00189 0.00151 0.00280 0.00118 2.49086 A12 1.62222 0.00527 0.00250 -0.00704 -0.00397 1.61825 A13 1.58345 -0.00009 0.00057 0.01003 0.01105 1.59450 A14 2.09332 -0.00190 0.00307 0.01638 0.01916 2.11248 A15 2.12619 0.00168 -0.00286 0.00116 -0.00251 2.12369 A16 1.58370 0.00026 -0.00034 0.00545 0.00494 1.58864 A17 2.00778 -0.00042 0.00189 0.00441 0.00641 2.01418 A18 1.99628 0.00050 -0.00110 0.00246 0.00136 1.99765 A19 1.99712 0.00021 0.00108 -0.01226 -0.01146 1.98566 A20 1.99053 -0.00054 -0.00157 -0.00057 -0.00182 1.98871 A21 1.88022 0.00001 0.00001 0.00068 0.00060 1.88082 A22 1.57483 0.00115 -0.00005 0.00770 0.00828 1.58311 A23 1.99480 -0.00049 0.00224 0.00713 0.00920 2.00400 A24 2.00718 0.00006 -0.00155 -0.00174 -0.00348 2.00370 A25 1.99102 -0.00011 0.00074 -0.00210 -0.00156 1.98946 A26 1.99952 -0.00056 -0.00134 -0.00731 -0.00895 1.99057 A27 1.88610 0.00004 -0.00001 -0.00243 -0.00232 1.88378 A28 1.58588 -0.00061 -0.00007 0.00817 0.00827 1.59416 A29 2.30419 -0.00005 0.00079 0.00460 0.00542 2.30961 A30 2.26363 0.00032 -0.00032 -0.00593 -0.00675 2.25688 A31 1.23947 -0.00486 -0.01135 -0.05024 -0.06255 1.17692 A32 1.57532 0.01815 -0.00224 0.02168 0.01778 1.59310 A33 2.35836 -0.00086 0.00331 0.01265 0.01676 2.37512 A34 1.79465 0.00503 -0.00819 -0.03955 -0.04648 1.74817 A35 2.40708 0.00315 0.01483 0.06547 0.07967 2.48675 A36 1.88702 -0.01198 -0.00281 -0.02524 -0.02706 1.85996 A37 1.19639 0.00432 -0.00920 -0.05330 -0.06330 1.13308 A38 2.19223 0.00541 0.00562 0.01090 0.01597 2.20819 A39 1.96665 -0.00414 -0.00489 -0.00033 -0.00571 1.96094 A40 1.94974 -0.00255 -0.00231 0.01791 0.01625 1.96599 A41 1.49003 -0.00001 -0.00515 0.01649 0.01185 1.50187 A42 2.12311 -0.00113 -0.00055 -0.01163 -0.01296 2.11015 A43 1.38930 0.00948 -0.00485 0.00645 0.00060 1.38990 A44 1.93945 -0.00273 0.00315 0.02517 0.02715 1.96659 A45 1.85312 -0.00019 0.00786 0.03288 0.04101 1.89413 A46 0.64445 0.00048 0.00282 0.02701 0.03168 0.67613 A47 2.47152 0.00181 -0.00988 -0.02594 -0.03816 2.43336 A48 1.91364 0.00341 -0.00049 0.00068 -0.00040 1.91324 A49 1.85324 0.00011 0.00654 0.01373 0.02123 1.87447 A50 1.94253 0.00069 -0.00474 -0.01645 -0.01902 1.92350 D1 2.26122 -0.00244 -0.00285 -0.00803 -0.01111 2.25011 D2 0.12707 0.00095 0.00405 0.00143 0.00527 0.13234 D3 -1.48958 -0.00425 0.00200 0.01348 0.01598 -1.47360 D4 0.13601 -0.00068 -0.00067 -0.01639 -0.01696 0.11905 D5 -1.99814 0.00271 0.00623 -0.00694 -0.00058 -1.99872 D6 2.66840 -0.00249 0.00419 0.00512 0.01013 2.67852 D7 -1.88314 0.00104 0.00602 -0.00249 0.00306 -1.88008 D8 2.26590 0.00443 0.01292 0.00697 0.01944 2.28534 D9 0.64925 -0.00077 0.01088 0.01903 0.03015 0.67939 D10 -0.12710 -0.00051 -0.00419 -0.00301 -0.00710 -0.13420 D11 -2.36132 -0.00165 -0.00248 -0.01953 -0.02180 -2.38312 D12 1.39494 0.00057 -0.00389 -0.01172 -0.01561 1.37933 D13 -0.83928 -0.00057 -0.00217 -0.02824 -0.03031 -0.86958 D14 -1.98914 -0.00035 -0.01402 -0.07034 -0.08542 -2.07456 D15 2.05983 -0.00149 -0.01231 -0.08686 -0.10012 1.95971 D16 -0.13066 0.00041 0.00080 0.01457 0.01539 -0.11528 D17 1.92092 0.00068 0.00232 0.00472 0.00670 1.92762 D18 -2.17192 0.00076 0.00303 0.01181 0.01454 -2.15738 D19 -1.66225 -0.00134 0.00031 0.02257 0.02360 -1.63865 D20 0.38933 -0.00107 0.00183 0.01271 0.01491 0.40424 D21 2.57968 -0.00099 0.00254 0.01981 0.02276 2.60243 D22 1.70747 -0.00110 0.00848 0.07599 0.08503 1.79250 D23 -2.52413 -0.00082 0.01000 0.06614 0.07634 -2.44779 D24 -0.33378 -0.00074 0.01071 0.07323 0.08418 -0.24960 D25 -0.37157 0.00013 -0.00121 0.01684 0.01452 -0.35705 D26 -2.15138 0.00188 0.00845 0.03165 0.04014 -2.11124 D27 0.93810 0.00459 -0.00994 0.00817 -0.00260 0.93550 D28 1.34131 0.00200 0.00601 0.05054 0.05644 1.39774 D29 -0.43850 0.00376 0.01568 0.06535 0.08206 -0.35644 D30 2.65098 0.00646 -0.00272 0.04187 0.03932 2.69030 D31 -2.02823 0.00107 -0.00314 -0.00142 -0.00464 -2.03287 D32 2.47515 0.00282 0.00653 0.01339 0.02099 2.49613 D33 -0.71856 0.00553 -0.01187 -0.01008 -0.02175 -0.74031 D34 -0.13216 0.00046 0.00075 0.01452 0.01535 -0.11681 D35 1.90476 0.00081 0.00206 0.01771 0.02008 1.92484 D36 -2.18161 0.00047 0.00269 0.01915 0.02197 -2.15964 D37 1.40397 -0.00130 -0.00080 -0.00565 -0.00673 1.39724 D38 -2.84230 -0.00095 0.00051 -0.00245 -0.00199 -2.84429 D39 -0.64548 -0.00129 0.00114 -0.00101 -0.00010 -0.64559 D40 -2.12164 -0.00066 -0.01814 -0.07845 -0.09685 -2.21849 D41 -0.08472 -0.00032 -0.01683 -0.07525 -0.09212 -0.17684 D42 2.11209 -0.00065 -0.01619 -0.07382 -0.09023 2.02186 D43 -0.12648 -0.00033 -0.00404 -0.00215 -0.00604 -0.13252 D44 2.50656 -0.00089 -0.00353 0.00815 0.00435 2.51091 D45 -1.67707 0.00172 -0.00382 0.01162 0.00870 -1.66837 D46 0.95597 0.00116 -0.00331 0.02192 0.01910 0.97507 D47 1.69414 0.00199 0.00605 0.05279 0.05965 1.75378 D48 -1.95601 0.00143 0.00655 0.06309 0.07004 -1.88597 D49 -0.37977 0.00095 -0.00167 0.01750 0.01477 -0.36500 D50 1.42640 0.00025 -0.00879 -0.02817 -0.03773 1.38867 D51 -2.82448 0.00220 -0.01376 -0.03540 -0.04988 -2.87436 D52 1.52984 0.00059 0.01467 0.09460 0.10927 1.63911 D53 -2.94718 -0.00010 0.00755 0.04892 0.05677 -2.89040 D54 -0.91487 0.00185 0.00258 0.04170 0.04462 -0.87025 D55 -1.93457 0.00030 -0.00083 0.03236 0.03077 -1.90380 D56 -0.12840 -0.00039 -0.00795 -0.01332 -0.02173 -0.15013 D57 1.90391 0.00156 -0.01292 -0.02055 -0.03388 1.87003 D58 0.13164 0.00089 0.00429 0.00387 0.00820 0.13983 D59 -2.52053 0.00159 0.00328 -0.01080 -0.00715 -2.52767 D60 2.34002 -0.00079 0.00730 0.03306 0.04018 2.38020 D61 -0.31214 -0.00009 0.00630 0.01838 0.02483 -0.28731 D62 0.13942 -0.00051 -0.00076 -0.01531 -0.01606 0.12336 D63 -1.90085 -0.00051 -0.00341 -0.02668 -0.03019 -1.93104 D64 2.19563 0.00002 -0.00288 -0.01507 -0.01793 2.17770 D65 -1.92147 -0.00023 -0.00298 -0.01998 -0.02286 -1.94433 D66 2.32144 -0.00023 -0.00563 -0.03135 -0.03699 2.28445 D67 0.13474 0.00030 -0.00510 -0.01974 -0.02473 0.11001 D68 2.18573 0.00005 -0.00257 -0.00993 -0.01247 2.17327 D69 0.14546 0.00004 -0.00522 -0.02130 -0.02660 0.11886 D70 -2.04124 0.00058 -0.00469 -0.00969 -0.01433 -2.05557 D71 0.42241 -0.00079 0.00319 -0.00980 -0.00538 0.41702 D72 2.53635 0.00669 0.00733 -0.01390 -0.00553 2.53082 D73 -1.61231 0.00506 0.00400 -0.01682 -0.01183 -1.62414 D74 -1.07491 -0.01748 0.00614 -0.03495 -0.02888 -1.10379 D75 1.03903 -0.01000 0.01028 -0.03904 -0.02903 1.01001 D76 -3.10963 -0.01163 0.00695 -0.04197 -0.03533 3.13823 D77 2.82211 -0.00615 0.00476 -0.00668 -0.00175 2.82036 D78 -1.34713 0.00133 0.00890 -0.01077 -0.00190 -1.34903 D79 0.78739 -0.00031 0.00557 -0.01370 -0.00820 0.77920 D80 -1.38302 -0.00070 0.00576 0.05541 0.06227 -1.32076 D81 -0.15128 -0.00172 -0.00603 0.01193 0.00505 -0.14624 D82 2.48568 -0.00427 0.00430 0.03996 0.04511 2.53079 D83 0.60548 0.01133 -0.01102 -0.02097 -0.03277 0.57271 D84 -0.76494 0.00614 0.00025 0.03156 0.03256 -0.73238 D85 -2.47963 0.00845 0.00878 0.00408 0.01301 -2.46662 D86 0.84458 -0.00765 0.00424 -0.02194 -0.01971 0.82487 D87 2.61331 -0.00172 -0.00724 -0.06274 -0.06885 2.54446 D88 -2.88267 -0.00346 0.02094 0.04453 0.06281 -2.81986 D89 -0.18346 0.00379 0.00614 0.00871 0.01559 -0.16786 D90 -0.85914 0.00326 0.00117 -0.02684 -0.02558 -0.88472 D91 -2.95952 0.00051 0.00327 -0.01559 -0.01501 -2.97453 Item Value Threshold Converged? Maximum Force 0.018152 0.000450 NO RMS Force 0.004274 0.000300 NO Maximum Displacement 0.242467 0.001800 NO RMS Displacement 0.044992 0.001200 NO Predicted change in Energy=-4.942752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.803492 -0.272111 -0.319476 2 6 0 -4.227217 0.370312 1.058865 3 6 0 -4.101653 0.854462 -1.101470 4 6 0 -6.219758 -0.102666 0.262498 5 6 0 -5.628517 0.345073 1.645065 6 6 0 -3.727580 1.577546 0.204120 7 6 0 -2.890198 -0.127591 1.262035 8 6 0 -4.347108 -1.701975 -0.406795 9 8 0 -3.677874 -2.191550 -1.287630 10 8 0 -2.303236 0.920039 0.218436 11 6 0 -2.593509 0.525707 -1.251084 12 1 0 -6.836747 0.659017 -0.220048 13 1 0 -6.806362 -1.029487 0.307896 14 1 0 -5.777465 -0.384043 2.450934 15 1 0 -5.997744 1.315393 1.995496 16 1 0 -4.601891 1.366192 -1.909601 17 1 0 -3.668456 2.621146 0.403676 18 1 0 -2.284633 -0.531420 -1.422947 19 1 0 -2.021146 1.188917 -1.882468 20 1 0 -2.216796 -0.165951 2.054733 21 1 0 -4.611923 -2.285952 0.499867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.626230 0.000000 3 C 1.540540 2.217480 0.000000 4 C 1.540524 2.197301 2.694972 0.000000 5 C 2.218334 1.519181 3.183434 1.568926 0.000000 6 C 2.202946 1.561295 1.538618 3.006239 2.684936 7 C 2.486515 1.441112 2.831645 3.476445 2.805088 8 C 1.503469 2.541044 2.660487 2.551972 3.168997 9 O 2.426640 3.517236 3.080979 3.636964 4.340525 10 O 2.821676 2.170305 2.231761 4.048088 3.663790 11 C 2.527536 2.833552 1.550794 3.979380 4.198999 12 H 2.238528 2.920380 2.880250 1.092559 2.244332 13 H 2.231300 3.029089 3.584834 1.097799 2.250501 14 H 2.938762 2.215892 4.118473 2.250345 1.096914 15 H 3.050492 2.214774 3.660440 2.250215 1.095743 16 H 2.291981 3.153403 1.079436 3.081079 3.838267 17 H 3.190955 2.409926 2.360995 3.734732 3.250138 18 H 2.762163 3.278131 2.307721 4.302298 4.621958 19 H 3.509843 3.766736 2.247292 4.888497 5.115534 20 H 3.512710 2.306755 3.815173 4.386321 3.474020 21 H 2.182561 2.741571 3.561861 2.721804 3.044213 6 7 8 9 10 6 C 0.000000 7 C 2.174371 0.000000 8 C 3.392977 2.717768 0.000000 9 O 4.053871 3.373596 1.209722 0.000000 10 O 1.568846 1.590960 3.382792 3.720195 0.000000 11 C 2.123700 2.613540 2.958125 2.925862 1.548949 12 H 3.269638 4.288423 3.436198 4.386791 4.562140 13 H 4.035628 4.130392 2.647820 3.699126 4.907831 14 H 3.619121 3.132980 3.456802 4.653195 4.330699 15 H 2.903687 3.503857 4.195248 5.334731 4.118694 16 H 2.297151 3.901354 3.425929 3.728027 3.164081 17 H 1.064151 2.982956 4.450483 5.101239 2.189042 18 H 3.029386 2.781890 2.580033 2.171512 2.191167 19 H 2.723379 3.518003 3.993114 3.811316 2.136741 20 H 2.957536 1.040822 3.599544 4.172432 2.135142 21 H 3.974437 2.864220 1.110491 2.019035 3.960760 11 12 13 14 15 11 C 0.000000 12 H 4.368738 0.000000 13 H 4.753650 1.769377 0.000000 14 H 4.966907 3.056828 2.463298 0.000000 15 H 4.769980 2.458331 3.000054 1.773141 0.000000 16 H 2.274568 2.889509 3.939069 4.843507 4.147381 17 H 2.878299 3.778498 4.814847 4.203611 3.108772 18 H 1.114656 4.856526 4.867230 5.218098 5.374352 19 H 1.079856 5.121956 5.711156 5.946638 5.555891 20 H 3.398342 5.215280 4.986106 3.589276 4.061213 21 H 3.878821 3.760447 2.535965 2.963513 4.138489 16 17 18 19 20 16 H 0.000000 17 H 2.792393 0.000000 18 H 3.034378 3.897459 0.000000 19 H 2.586969 3.160911 1.800039 0.000000 20 H 4.873611 3.549819 3.497488 4.168392 0.000000 21 H 4.375362 4.997899 3.491686 4.945943 3.556493 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562371 0.511192 0.439452 2 6 0 -0.562305 -0.799871 -0.522701 3 6 0 0.544891 -0.147166 1.284317 4 6 0 -2.056951 0.245902 0.702258 5 6 0 -2.069998 -0.902284 -0.366866 6 6 0 0.406083 -1.466383 0.504736 7 6 0 0.480562 -0.637060 -1.503886 8 6 0 -0.298184 1.724795 -0.407776 9 8 0 0.618078 2.504663 -0.282488 10 8 0 1.588342 -1.082749 -0.452534 11 6 0 1.914447 0.026797 0.577907 12 1 0 -2.302803 -0.090126 1.712371 13 1 0 -2.717648 1.088326 0.459435 14 1 0 -2.643624 -0.663418 -1.270811 15 1 0 -2.428278 -1.864572 0.015613 16 1 0 0.512362 -0.119994 2.362920 17 1 0 0.504738 -2.467733 0.851125 18 1 0 2.130668 0.981275 0.044355 19 1 0 2.782343 -0.294345 1.134426 20 1 0 0.734296 -1.083066 -2.409429 21 1 0 -1.000451 1.802824 -1.264469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5927133 1.4721225 1.0671871 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 366.5228176063 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998935 0.029960 -0.003482 -0.034919 Ang= 5.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.117940828879 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 1.0033 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 -0.005977457 -0.003768866 -0.000563798 2 6 -0.005472394 -0.001881329 0.002057325 3 6 0.006447774 -0.006185326 -0.008603488 4 6 0.001961914 0.002109154 0.003326208 5 6 -0.001275853 0.000175962 -0.001137111 6 6 0.000305523 0.005145062 0.010517115 7 6 0.007666868 0.008073627 -0.000100965 8 6 0.000327715 -0.003142966 0.003580779 9 8 -0.001515952 0.002119388 -0.006179250 10 8 0.003516049 0.005342329 0.000545436 11 6 -0.002200374 -0.018532412 -0.002554210 12 1 0.000321345 0.000586793 -0.001384410 13 1 0.000454323 0.000969516 -0.000529486 14 1 0.000950634 -0.000072553 -0.000321549 15 1 0.000537819 -0.000334690 0.000982944 16 1 -0.003284174 -0.001913187 -0.003996465 17 1 -0.001762337 0.002904307 0.002133976 18 1 -0.004363112 0.004825426 0.003095197 19 1 0.003986605 0.005758018 0.000849486 20 1 0.000951138 -0.001454609 0.001692217 21 1 -0.001576055 -0.000723645 -0.003409951 ------------------------------------------------------------------- Cartesian Forces: Max 0.018532412 RMS 0.004298314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011491428 RMS 0.001907158 Search for a local minimum. Step number 17 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -4.68D-03 DEPred=-4.94D-03 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 5.72D-01 DXNew= 3.3900D+00 1.7163D+00 Trust test= 9.46D-01 RLast= 5.72D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00548 0.00684 0.01176 0.01399 0.01516 Eigenvalues --- 0.02016 0.02058 0.02225 0.02675 0.02991 Eigenvalues --- 0.03346 0.03680 0.03709 0.04342 0.04801 Eigenvalues --- 0.05017 0.05126 0.05638 0.05819 0.06167 Eigenvalues --- 0.06453 0.06679 0.07652 0.08046 0.08230 Eigenvalues --- 0.09092 0.09543 0.09766 0.11084 0.11914 Eigenvalues --- 0.12728 0.12807 0.13476 0.15306 0.15815 Eigenvalues --- 0.19907 0.21057 0.25377 0.26279 0.27897 Eigenvalues --- 0.30452 0.33364 0.34776 0.35833 0.36753 Eigenvalues --- 0.37066 0.37148 0.37219 0.37240 0.37250 Eigenvalues --- 0.37298 0.37735 0.39111 0.41321 0.47960 Eigenvalues --- 0.78479 3.31415 RFO step: Lambda=-6.16053648D-03 EMin= 5.48328664D-03 Quartic linear search produced a step of 0.30825. Iteration 1 RMS(Cart)= 0.04585757 RMS(Int)= 0.00702883 Iteration 2 RMS(Cart)= 0.00743169 RMS(Int)= 0.00095387 Iteration 3 RMS(Cart)= 0.00003165 RMS(Int)= 0.00095357 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00095357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07313 0.00385 0.00864 0.01763 0.02795 3.10108 R2 2.91120 0.00142 -0.00440 -0.00720 -0.01144 2.89975 R3 2.91117 -0.00119 0.00722 -0.00438 0.00270 2.91387 R4 2.84115 -0.00033 -0.00764 -0.01201 -0.01867 2.82248 R5 2.87084 -0.00086 0.00536 -0.00715 -0.00158 2.86925 R6 2.95042 -0.00069 0.00299 -0.00052 0.00257 2.95299 R7 2.72331 0.00516 -0.01112 -0.01694 -0.02667 2.69664 R8 2.90757 0.01149 -0.00973 0.05084 0.04192 2.94948 R9 2.03984 0.00361 -0.00425 -0.00371 -0.00795 2.03188 R10 2.96484 -0.00098 -0.00152 -0.04689 -0.04822 2.91662 R11 2.06464 0.00084 -0.00063 -0.00121 -0.00185 2.06279 R12 2.07454 -0.00108 0.00125 -0.00410 -0.00285 2.07169 R13 2.07287 -0.00032 -0.00007 -0.00331 -0.00339 2.06948 R14 2.07065 -0.00016 0.00136 -0.00074 0.00061 2.07127 R15 2.01095 0.00315 -0.00101 0.00455 0.00354 2.01449 R16 5.13584 0.00713 0.10898 0.20231 0.30827 5.44411 R17 3.00648 0.00045 0.00506 -0.00932 -0.00458 3.00190 R18 1.96687 0.00196 -0.00155 0.00429 0.00274 1.96961 R19 2.28604 0.00213 -0.00096 -0.01019 -0.01100 2.27505 R20 2.09852 -0.00203 0.00374 -0.00185 0.00189 2.10041 R21 5.52908 -0.00272 0.03491 0.02931 0.06449 5.59357 R22 2.92709 0.00185 0.01383 -0.01097 0.00282 2.92991 R23 2.10640 -0.00626 -0.00048 -0.01837 -0.01884 2.08755 R24 2.04063 0.00515 -0.00040 0.01252 0.01212 2.05275 A1 1.55070 0.00112 -0.00128 0.01005 0.00819 1.55889 A2 1.53293 -0.00113 -0.00148 -0.01682 -0.01840 1.51452 A3 1.89374 0.00066 0.02076 0.03594 0.05783 1.95157 A4 2.12959 0.00014 0.00167 -0.00038 0.00127 2.13086 A5 2.12670 -0.00139 0.00118 -0.01245 -0.01304 2.11366 A6 1.98845 0.00106 -0.00743 0.00422 -0.00325 1.98520 A7 1.56441 -0.00061 -0.00135 -0.00869 -0.01069 1.55372 A8 1.52563 0.00126 -0.00522 -0.00403 -0.00978 1.51585 A9 1.88785 -0.00033 0.02040 0.03278 0.05357 1.94142 A10 2.11680 -0.00125 -0.00525 -0.01538 -0.02132 2.09547 A11 2.49086 0.00153 0.00036 0.00413 0.00202 2.49288 A12 1.61825 -0.00039 -0.00122 0.00146 0.00142 1.61966 A13 1.59450 -0.00208 0.00341 -0.01371 -0.01067 1.58383 A14 2.11248 -0.00230 0.00591 -0.01823 -0.01224 2.10025 A15 2.12369 0.00182 -0.00077 0.01626 0.01547 2.13916 A16 1.58864 0.00120 0.00152 0.01289 0.01441 1.60305 A17 2.01418 -0.00056 0.00197 -0.00834 -0.00619 2.00799 A18 1.99765 -0.00079 0.00042 -0.00634 -0.00612 1.99153 A19 1.98566 0.00039 -0.00353 0.00171 -0.00218 1.98348 A20 1.98871 -0.00052 -0.00056 -0.00192 -0.00208 1.98663 A21 1.88082 0.00030 0.00019 0.00258 0.00271 1.88353 A22 1.58311 0.00040 0.00255 0.00600 0.00870 1.59180 A23 2.00400 -0.00014 0.00284 -0.00409 -0.00119 2.00281 A24 2.00370 -0.00064 -0.00107 -0.00751 -0.00880 1.99490 A25 1.98946 -0.00002 -0.00048 0.00679 0.00639 1.99585 A26 1.99057 0.00042 -0.00276 -0.00178 -0.00472 1.98585 A27 1.88378 0.00002 -0.00071 0.00101 0.00031 1.88410 A28 1.59416 -0.00075 0.00255 -0.00317 -0.00088 1.59328 A29 2.30961 -0.00155 0.00167 -0.01301 -0.01106 2.29855 A30 2.25688 0.00234 -0.00208 0.01254 0.01011 2.26699 A31 1.17692 -0.00105 -0.01928 -0.03818 -0.05802 1.11890 A32 1.59310 0.00195 0.00548 0.00308 0.00719 1.60029 A33 2.37512 0.00052 0.00517 0.01642 0.02250 2.39762 A34 1.74817 0.00057 -0.01433 -0.01592 -0.03007 1.71811 A35 2.48675 -0.00014 0.02456 0.03081 0.05501 2.54176 A36 1.85996 -0.00085 -0.00834 -0.00756 -0.01500 1.84496 A37 1.13308 0.00028 -0.01951 -0.03934 -0.05950 1.07358 A38 2.20819 -0.00017 0.00492 -0.00851 -0.00303 2.20517 A39 1.96094 0.00084 -0.00176 0.01351 0.01243 1.97337 A40 1.96599 0.00046 0.00501 0.03184 0.03566 2.00164 A41 1.50187 0.00157 0.00365 0.04588 0.05023 1.55210 A42 2.11015 -0.00047 -0.00399 -0.00135 -0.00733 2.10282 A43 1.38990 -0.00052 0.00018 -0.00932 -0.01104 1.37886 A44 1.96659 -0.00347 0.00837 -0.01911 -0.01292 1.95367 A45 1.89413 0.00472 0.01264 0.07601 0.08835 1.98249 A46 0.67613 -0.00219 0.00976 0.00031 0.01405 0.69018 A47 2.43336 0.00122 -0.01176 -0.02451 -0.03943 2.39393 A48 1.91324 0.00264 -0.00012 0.00944 0.00903 1.92227 A49 1.87447 -0.00583 0.00654 -0.02540 -0.01880 1.85566 A50 1.92350 0.00315 -0.00586 0.03296 0.03023 1.95373 D1 2.25011 0.00069 -0.00342 0.02626 0.02260 2.27271 D2 0.13234 0.00196 0.00162 0.04103 0.04284 0.17519 D3 -1.47360 0.00194 0.00492 0.04191 0.04687 -1.42673 D4 0.11905 0.00056 -0.00523 0.02642 0.02097 0.14002 D5 -1.99872 0.00183 -0.00018 0.04119 0.04122 -1.95750 D6 2.67852 0.00181 0.00312 0.04207 0.04524 2.72377 D7 -1.88008 -0.00023 0.00094 0.02386 0.02482 -1.85526 D8 2.28534 0.00103 0.00599 0.03862 0.04507 2.33040 D9 0.67939 0.00102 0.00929 0.03951 0.04910 0.72849 D10 -0.13420 -0.00142 -0.00219 -0.03916 -0.04094 -0.17514 D11 -2.38312 -0.00091 -0.00672 -0.03965 -0.04607 -2.42919 D12 1.37933 -0.00206 -0.00481 -0.05269 -0.05760 1.32173 D13 -0.86958 -0.00155 -0.00934 -0.05318 -0.06274 -0.93232 D14 -2.07456 -0.00264 -0.02633 -0.08608 -0.11243 -2.18698 D15 1.95971 -0.00213 -0.03086 -0.08658 -0.11756 1.84215 D16 -0.11528 -0.00055 0.00474 -0.02714 -0.02251 -0.13778 D17 1.92762 0.00040 0.00206 -0.02040 -0.01884 1.90878 D18 -2.15738 -0.00039 0.00448 -0.03008 -0.02606 -2.18344 D19 -1.63865 -0.00116 0.00728 -0.02848 -0.02051 -1.65916 D20 0.40424 -0.00020 0.00460 -0.02174 -0.01684 0.38740 D21 2.60243 -0.00100 0.00701 -0.03142 -0.02406 2.57837 D22 1.79250 -0.00022 0.02621 0.00519 0.03233 1.82483 D23 -2.44779 0.00073 0.02353 0.01194 0.03600 -2.41179 D24 -0.24960 -0.00007 0.02595 0.00226 0.02878 -0.22082 D25 -0.35705 -0.00065 0.00447 -0.00409 -0.00022 -0.35727 D26 -2.11124 -0.00148 0.01237 -0.02181 -0.00863 -2.11987 D27 0.93550 0.00094 -0.00080 0.02249 0.02099 0.95649 D28 1.39774 0.00059 0.01740 0.02788 0.04431 1.44205 D29 -0.35644 -0.00024 0.02529 0.01015 0.03589 -0.32055 D30 2.69030 0.00217 0.01212 0.05446 0.06551 2.75581 D31 -2.03287 -0.00006 -0.00143 -0.00351 -0.00532 -2.03819 D32 2.49613 -0.00089 0.00647 -0.02123 -0.01374 2.48239 D33 -0.74031 0.00153 -0.00670 0.02307 0.01588 -0.72443 D34 -0.11681 -0.00054 0.00473 -0.02753 -0.02288 -0.13969 D35 1.92484 -0.00038 0.00619 -0.01773 -0.01137 1.91347 D36 -2.15964 -0.00107 0.00677 -0.02680 -0.01988 -2.17952 D37 1.39724 0.00062 -0.00207 -0.03691 -0.03956 1.35768 D38 -2.84429 0.00078 -0.00061 -0.02711 -0.02804 -2.87233 D39 -0.64559 0.00009 -0.00003 -0.03618 -0.03656 -0.68215 D40 -2.21849 -0.00017 -0.02985 -0.07712 -0.10713 -2.32563 D41 -0.17684 -0.00002 -0.02840 -0.06731 -0.09562 -0.27246 D42 2.02186 -0.00070 -0.02781 -0.07639 -0.10414 1.91773 D43 -0.13252 -0.00150 -0.00186 -0.03844 -0.03972 -0.17223 D44 2.51091 -0.00050 0.00134 -0.03958 -0.03832 2.47260 D45 -1.66837 -0.00163 0.00268 -0.02682 -0.02304 -1.69141 D46 0.97507 -0.00064 0.00589 -0.02797 -0.02164 0.95342 D47 1.75378 -0.00177 0.01839 -0.00579 0.01357 1.76736 D48 -1.88597 -0.00078 0.02159 -0.00693 0.01497 -1.87100 D49 -0.36500 0.00001 0.00455 -0.00349 0.00082 -0.36418 D50 1.38867 -0.00014 -0.01163 -0.01998 -0.03259 1.35608 D51 -2.87436 0.00110 -0.01537 -0.01936 -0.03522 -2.90958 D52 1.63911 -0.00021 0.03368 0.03630 0.07067 1.70978 D53 -2.89040 -0.00036 0.01750 0.01981 0.03726 -2.85314 D54 -0.87025 0.00088 0.01375 0.02043 0.03463 -0.83562 D55 -1.90380 -0.00118 0.00948 -0.00094 0.00882 -1.89498 D56 -0.15013 -0.00133 -0.00670 -0.01743 -0.02459 -0.17472 D57 1.87003 -0.00009 -0.01044 -0.01681 -0.02722 1.84281 D58 0.13983 0.00169 0.00253 0.04167 0.04423 0.18406 D59 -2.52767 0.00246 -0.00220 0.05410 0.05239 -2.47528 D60 2.38020 -0.00199 0.01238 0.01564 0.02776 2.40795 D61 -0.28731 -0.00122 0.00765 0.02807 0.03592 -0.25139 D62 0.12336 0.00078 -0.00495 0.03001 0.02543 0.14879 D63 -1.93104 0.00074 -0.00931 0.02987 0.02064 -1.91040 D64 2.17770 0.00037 -0.00553 0.02420 0.01880 2.19651 D65 -1.94433 0.00069 -0.00705 0.03235 0.02557 -1.91876 D66 2.28445 0.00064 -0.01140 0.03220 0.02079 2.30523 D67 0.11001 0.00028 -0.00762 0.02654 0.01894 0.12896 D68 2.17327 0.00038 -0.00384 0.02898 0.02540 2.19866 D69 0.11886 0.00033 -0.00820 0.02884 0.02061 0.13947 D70 -2.05557 -0.00003 -0.00442 0.02317 0.01877 -2.03681 D71 0.41702 0.00059 -0.00166 0.01185 0.01095 0.42797 D72 2.53082 0.00032 -0.00171 -0.01515 -0.01687 2.51395 D73 -1.62414 0.00058 -0.00365 0.00963 0.00783 -1.61631 D74 -1.10379 -0.00112 -0.00890 0.00933 -0.00014 -1.10393 D75 1.01001 -0.00139 -0.00895 -0.01767 -0.02795 0.98205 D76 3.13823 -0.00112 -0.01089 0.00711 -0.00325 3.13498 D77 2.82036 -0.00012 -0.00054 0.01057 0.01013 2.83049 D78 -1.34903 -0.00039 -0.00058 -0.01643 -0.01768 -1.36671 D79 0.77920 -0.00012 -0.00253 0.00835 0.00702 0.78622 D80 -1.32076 0.00054 0.01919 -0.00909 0.01242 -1.30834 D81 -0.14624 -0.00020 0.00156 -0.04655 -0.04386 -0.19010 D82 2.53079 -0.00066 0.01390 -0.02594 -0.01024 2.52055 D83 0.57271 0.00246 -0.01010 0.02091 0.00900 0.58171 D84 -0.73238 0.00185 0.01004 0.05184 0.06221 -0.67018 D85 -2.46662 -0.00021 0.00401 -0.02754 -0.02362 -2.49024 D86 0.82487 -0.00080 -0.00608 -0.07465 -0.08337 0.74150 D87 2.54446 -0.00261 -0.02122 -0.15143 -0.17092 2.37353 D88 -2.81986 -0.00177 0.01936 0.00518 0.02197 -2.79790 D89 -0.16786 0.00020 0.00481 0.07072 0.07778 -0.09008 D90 -0.88472 0.00152 -0.00788 0.05742 0.05115 -0.83357 D91 -2.97453 -0.00032 -0.00463 0.02743 0.02089 -2.95364 Item Value Threshold Converged? Maximum Force 0.011491 0.000450 NO RMS Force 0.001907 0.000300 NO Maximum Displacement 0.251256 0.001800 NO RMS Displacement 0.050918 0.001200 NO Predicted change in Energy=-4.003272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.793210 -0.285577 -0.320302 2 6 0 -4.205109 0.365252 1.066604 3 6 0 -4.085674 0.818709 -1.116911 4 6 0 -6.197549 -0.087501 0.284856 5 6 0 -5.606032 0.321610 1.650451 6 6 0 -3.755353 1.586291 0.201346 7 6 0 -2.860942 -0.051137 1.303584 8 6 0 -4.400083 -1.718567 -0.471326 9 8 0 -3.774250 -2.194480 -1.383039 10 8 0 -2.302986 0.978829 0.230596 11 6 0 -2.571560 0.505311 -1.221135 12 1 0 -6.797003 0.694675 -0.184623 13 1 0 -6.802805 -1.000888 0.320150 14 1 0 -5.748964 -0.418806 2.444583 15 1 0 -5.971357 1.287051 2.018994 16 1 0 -4.576995 1.286240 -1.951256 17 1 0 -3.752339 2.633599 0.400202 18 1 0 -2.276787 -0.553033 -1.336650 19 1 0 -1.994396 1.160273 -1.867576 20 1 0 -2.180300 -0.032992 2.092714 21 1 0 -4.689608 -2.343799 0.400839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.641021 0.000000 3 C 1.534483 2.233299 0.000000 4 C 1.541953 2.187677 2.691873 0.000000 5 C 2.216579 1.518343 3.196386 1.543410 0.000000 6 C 2.202987 1.562654 1.560799 2.961903 2.669145 7 C 2.534882 1.426999 2.848753 3.488850 2.791913 8 C 1.493592 2.597219 2.636930 2.542257 3.180971 9 O 2.410727 3.569121 3.040907 3.618510 4.346056 10 O 2.846652 2.166439 2.240400 4.038270 3.654865 11 C 2.524428 2.814578 1.549717 3.970797 4.181839 12 H 2.234835 2.896895 2.869817 1.091583 2.219253 13 H 2.227177 3.028457 3.571957 1.096292 2.225077 14 H 2.928447 2.212930 4.120948 2.230564 1.095122 15 H 3.055077 2.208255 3.689044 2.224363 1.096066 16 H 2.275383 3.177105 1.075227 3.084405 3.868038 17 H 3.181843 2.407174 2.388843 3.660156 3.216301 18 H 2.727064 3.215168 2.280796 4.268299 4.557592 19 H 3.509686 3.758819 2.248023 4.884301 5.111143 20 H 3.565634 2.304638 3.828516 4.405635 3.472317 21 H 2.183359 2.831420 3.559460 2.716288 3.083143 6 7 8 9 10 6 C 0.000000 7 C 2.167041 0.000000 8 C 3.433693 2.880900 0.000000 9 O 4.099373 3.556121 1.203902 0.000000 10 O 1.574559 1.588536 3.488044 3.852055 0.000000 11 C 2.143207 2.601458 2.975121 2.959991 1.550444 12 H 3.193052 4.273590 3.413380 4.349765 4.522094 13 H 3.999321 4.172224 2.629557 3.673916 4.916876 14 H 3.609295 3.126936 3.465744 4.658669 4.327803 15 H 2.881677 3.460815 4.207652 5.340615 4.092715 16 H 2.323536 3.915022 3.354154 3.616999 3.166401 17 H 1.066024 2.969595 4.485585 5.146919 2.206276 18 H 3.021307 2.750268 2.572088 2.222362 2.191700 19 H 2.750072 3.503522 4.003069 3.828449 2.128492 20 H 2.946208 1.042272 3.787203 4.392444 2.122808 21 H 4.044531 3.068431 1.111491 2.010571 4.094485 11 12 13 14 15 11 C 0.000000 12 H 4.354835 0.000000 13 H 4.748434 1.769113 0.000000 14 H 4.938358 3.041537 2.441847 0.000000 15 H 4.761111 2.426628 2.968508 1.772155 0.000000 16 H 2.272597 2.898168 3.917201 4.858404 4.207984 17 H 2.924480 3.656696 4.745655 4.181289 3.059039 18 H 1.104684 4.828695 4.840495 5.135343 5.319408 19 H 1.086268 5.110201 5.707675 5.931693 5.562168 20 H 3.380007 5.199011 5.044439 3.606665 4.014980 21 H 3.903121 3.743822 2.505099 3.000787 4.176647 16 17 18 19 20 16 H 0.000000 17 H 2.832805 0.000000 18 H 3.008591 3.917720 0.000000 19 H 2.587023 3.225503 1.815777 0.000000 20 H 4.882439 3.527975 3.469912 4.140330 0.000000 21 H 4.326917 5.064875 3.470939 4.968742 3.807742 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601258 0.487779 0.395308 2 6 0 -0.465055 -0.882577 -0.497174 3 6 0 0.575040 0.018511 1.261766 4 6 0 -2.053114 0.053808 0.680613 5 6 0 -1.957178 -1.108557 -0.330238 6 6 0 0.530694 -1.391651 0.594255 7 6 0 0.563726 -0.760171 -1.478475 8 6 0 -0.495353 1.714051 -0.450777 9 8 0 0.314920 2.596274 -0.330274 10 8 0 1.695569 -0.999360 -0.389822 11 6 0 1.909181 0.247106 0.507155 12 1 0 -2.245530 -0.271366 1.704718 13 1 0 -2.805276 0.807250 0.419015 14 1 0 -2.547496 -0.964589 -1.241331 15 1 0 -2.220998 -2.084813 0.092473 16 1 0 0.552505 0.155055 2.328050 17 1 0 0.680384 -2.356047 1.023136 18 1 0 1.992898 1.154847 -0.116804 19 1 0 2.815058 0.061414 1.077140 20 1 0 0.877224 -1.274368 -2.329151 21 1 0 -1.222782 1.727506 -1.291062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5584776 1.4883859 1.0464789 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 365.8879031306 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998418 0.024100 -0.001748 -0.050771 Ang= 6.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.113536504533 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 1.0032 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 -0.003318037 -0.003499307 0.001484482 2 6 -0.010282828 -0.001358070 0.000011441 3 6 0.007212609 0.001229355 0.004345646 4 6 -0.002356795 -0.001948281 -0.006399947 5 6 0.002651804 0.004887607 0.008539574 6 6 0.001696134 0.000292502 -0.001982211 7 6 0.012646374 0.007548901 -0.001207302 8 6 -0.006099139 -0.002566892 0.011930246 9 8 0.005850362 -0.001724663 -0.013841183 10 8 -0.000012840 0.003839476 -0.000054555 11 6 -0.003599426 -0.009983927 -0.001463588 12 1 -0.000946480 0.001040186 -0.002711722 13 1 -0.001049593 -0.000276585 -0.001328342 14 1 0.000877647 -0.000903226 0.001182907 15 1 0.000348881 0.000377217 0.002576730 16 1 -0.003144624 0.000432512 -0.004748372 17 1 -0.000913495 0.000941137 0.000540841 18 1 -0.000624211 0.001960217 0.002070654 19 1 0.002487739 0.002638271 0.001456110 20 1 -0.000347032 -0.003392324 0.001826135 21 1 -0.001077051 0.000465894 -0.002227545 ------------------------------------------------------------------- Cartesian Forces: Max 0.013841183 RMS 0.004420708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013397871 RMS 0.001857859 Search for a local minimum. Step number 18 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -4.40D-03 DEPred=-4.00D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.70D-01 DXNew= 3.3900D+00 1.7091D+00 Trust test= 1.10D+00 RLast= 5.70D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00485 0.00664 0.01143 0.01225 0.01420 Eigenvalues --- 0.01668 0.02106 0.02204 0.02615 0.02941 Eigenvalues --- 0.03317 0.03564 0.03720 0.04269 0.04769 Eigenvalues --- 0.05074 0.05173 0.05738 0.05829 0.06307 Eigenvalues --- 0.06365 0.06687 0.07387 0.08078 0.08251 Eigenvalues --- 0.09032 0.09594 0.10177 0.11015 0.11966 Eigenvalues --- 0.12805 0.13181 0.14074 0.15060 0.17444 Eigenvalues --- 0.20315 0.22054 0.25270 0.26204 0.28422 Eigenvalues --- 0.29116 0.33409 0.34966 0.35627 0.36453 Eigenvalues --- 0.36956 0.37164 0.37221 0.37230 0.37251 Eigenvalues --- 0.37451 0.37780 0.38785 0.41049 0.47389 Eigenvalues --- 0.82034 3.25326 RFO step: Lambda=-5.67320354D-03 EMin= 4.84524207D-03 Quartic linear search produced a step of 0.53089. Iteration 1 RMS(Cart)= 0.04890187 RMS(Int)= 0.01013002 Iteration 2 RMS(Cart)= 0.01176798 RMS(Int)= 0.00198668 Iteration 3 RMS(Cart)= 0.00017119 RMS(Int)= 0.00198243 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00198243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10108 0.00255 0.01484 0.01277 0.02870 3.12978 R2 2.89975 0.00283 -0.00608 0.01592 0.00966 2.90941 R3 2.91387 0.00051 0.00143 0.00455 0.00628 2.92015 R4 2.82248 0.00250 -0.00991 0.00487 -0.00382 2.81866 R5 2.86925 0.00076 -0.00084 0.00363 0.00262 2.87187 R6 2.95299 0.00218 0.00136 0.01451 0.01640 2.96938 R7 2.69664 0.00714 -0.01416 0.03839 0.02513 2.72177 R8 2.94948 -0.00003 0.02225 -0.02178 0.00201 2.95150 R9 2.03188 0.00531 -0.00422 0.00247 -0.00176 2.03013 R10 2.91662 0.00957 -0.02560 0.07482 0.04911 2.96573 R11 2.06279 0.00243 -0.00098 0.00590 0.00492 2.06771 R12 2.07169 0.00077 -0.00151 0.00045 -0.00106 2.07063 R13 2.06948 0.00135 -0.00180 0.00212 0.00033 2.06981 R14 2.07127 0.00108 0.00032 0.00339 0.00371 2.07498 R15 2.01449 0.00102 0.00188 0.00639 0.00827 2.02276 R16 5.44411 0.00498 0.16366 0.16219 0.32247 5.76658 R17 3.00190 -0.00074 -0.00243 -0.01594 -0.01858 2.98332 R18 1.96961 0.00110 0.00145 0.00579 0.00725 1.97686 R19 2.27505 0.01340 -0.00584 0.03366 0.02846 2.30350 R20 2.10041 -0.00173 0.00100 -0.00403 -0.00303 2.09739 R21 5.59357 -0.00185 0.03424 -0.02000 0.01471 5.60828 R22 2.92991 0.00045 0.00150 0.02773 0.02959 2.95950 R23 2.08755 -0.00226 -0.01000 -0.01804 -0.02805 2.05950 R24 2.05275 0.00205 0.00643 0.00763 0.01406 2.06681 A1 1.55889 -0.00070 0.00435 -0.00657 -0.00205 1.55684 A2 1.51452 0.00077 -0.00977 0.00591 -0.00463 1.50989 A3 1.95157 0.00053 0.03070 0.04359 0.07505 2.02662 A4 2.13086 -0.00016 0.00067 0.00150 0.00141 2.13227 A5 2.11366 -0.00046 -0.00692 -0.02369 -0.03200 2.08166 A6 1.98520 0.00044 -0.00172 0.00835 0.00585 1.99106 A7 1.55372 0.00158 -0.00568 0.01438 0.00874 1.56246 A8 1.51585 -0.00016 -0.00519 -0.00641 -0.01242 1.50343 A9 1.94142 -0.00142 0.02844 0.01085 0.03962 1.98104 A10 2.09547 0.00082 -0.01132 0.00657 -0.00549 2.08999 A11 2.49288 0.00000 0.00107 -0.00383 -0.00618 2.48670 A12 1.61966 -0.00093 0.00075 -0.01378 -0.01117 1.60849 A13 1.58383 0.00045 -0.00567 0.00440 -0.00223 1.58160 A14 2.10025 -0.00135 -0.00650 -0.01105 -0.01718 2.08307 A15 2.13916 0.00086 0.00822 0.01512 0.02392 2.16309 A16 1.60305 -0.00074 0.00765 -0.00727 0.00068 1.60373 A17 2.00799 -0.00012 -0.00328 -0.01200 -0.01529 1.99270 A18 1.99153 -0.00026 -0.00325 -0.00277 -0.00628 1.98525 A19 1.98348 0.00096 -0.00115 0.00702 0.00538 1.98886 A20 1.98663 0.00087 -0.00111 0.01616 0.01534 2.00197 A21 1.88353 -0.00060 0.00144 -0.00094 0.00031 1.88384 A22 1.59180 -0.00178 0.00462 -0.01555 -0.01121 1.58060 A23 2.00281 0.00033 -0.00063 -0.00941 -0.00984 1.99297 A24 1.99490 0.00008 -0.00467 0.00143 -0.00319 1.99171 A25 1.99585 0.00091 0.00339 0.00598 0.00930 2.00516 A26 1.98585 0.00141 -0.00250 0.01850 0.01604 2.00189 A27 1.88410 -0.00086 0.00017 -0.00151 -0.00162 1.88247 A28 1.59328 0.00036 -0.00047 0.00546 0.00477 1.59804 A29 2.29855 -0.00099 -0.00587 -0.00444 -0.01010 2.28844 A30 2.26699 0.00077 0.00537 -0.00182 0.00331 2.27030 A31 1.11890 0.00010 -0.03080 -0.02102 -0.05191 1.06699 A32 1.60029 -0.00036 0.00382 0.00584 0.00825 1.60854 A33 2.39762 0.00010 0.01195 0.01477 0.02730 2.42492 A34 1.71811 -0.00021 -0.01596 -0.00944 -0.02617 1.69193 A35 2.54176 -0.00055 0.02920 -0.00964 0.01955 2.56130 A36 1.84496 0.00074 -0.00796 0.01763 0.01016 1.85512 A37 1.07358 0.00042 -0.03159 -0.02832 -0.06032 1.01327 A38 2.20517 -0.00133 -0.00161 -0.02127 -0.02193 2.18324 A39 1.97337 0.00089 0.00660 0.02163 0.02945 2.00282 A40 2.00164 -0.00143 0.01893 0.03130 0.04619 2.04784 A41 1.55210 0.00180 0.02666 0.05710 0.08447 1.63657 A42 2.10282 0.00049 -0.00389 0.00374 -0.00589 2.09693 A43 1.37886 -0.00118 -0.00586 -0.00563 -0.01594 1.36292 A44 1.95367 -0.00120 -0.00686 -0.02496 -0.03520 1.91847 A45 1.98249 0.00394 0.04691 0.07466 0.12250 2.10499 A46 0.69018 -0.00005 0.00746 0.04070 0.05807 0.74825 A47 2.39393 0.00068 -0.02093 -0.02421 -0.05108 2.34285 A48 1.92227 0.00110 0.00480 -0.02579 -0.02434 1.89794 A49 1.85566 -0.00481 -0.00998 -0.03598 -0.04674 1.80893 A50 1.95373 0.00115 0.01605 0.02069 0.04409 1.99782 D1 2.27271 0.00074 0.01200 0.01292 0.02412 2.29683 D2 0.17519 0.00002 0.02275 0.00706 0.02968 0.20487 D3 -1.42673 0.00103 0.02488 0.02480 0.04896 -1.37777 D4 0.14002 0.00089 0.01113 0.01123 0.02231 0.16232 D5 -1.95750 0.00017 0.02188 0.00537 0.02787 -1.92963 D6 2.72377 0.00118 0.02402 0.02311 0.04714 2.77091 D7 -1.85526 0.00003 0.01318 -0.00546 0.00745 -1.84781 D8 2.33040 -0.00069 0.02393 -0.01132 0.01301 2.34342 D9 0.72849 0.00031 0.02606 0.00642 0.03229 0.76078 D10 -0.17514 -0.00015 -0.02173 -0.00918 -0.03052 -0.20567 D11 -2.42919 -0.00092 -0.02446 -0.02614 -0.05037 -2.47957 D12 1.32173 0.00033 -0.03058 -0.00642 -0.03738 1.28435 D13 -0.93232 -0.00044 -0.03331 -0.02338 -0.05723 -0.98955 D14 -2.18698 -0.00019 -0.05969 -0.05068 -0.10946 -2.29644 D15 1.84215 -0.00096 -0.06241 -0.06764 -0.12931 1.71284 D16 -0.13778 -0.00046 -0.01195 -0.00767 -0.01944 -0.15722 D17 1.90878 0.00020 -0.01000 -0.00695 -0.01717 1.89162 D18 -2.18344 -0.00098 -0.01384 -0.02137 -0.03539 -2.21883 D19 -1.65916 -0.00013 -0.01089 -0.00349 -0.01396 -1.67312 D20 0.38740 0.00053 -0.00894 -0.00277 -0.01169 0.37572 D21 2.57837 -0.00065 -0.01278 -0.01719 -0.02991 2.54846 D22 1.82483 0.00052 0.01717 0.04393 0.06202 1.88685 D23 -2.41179 0.00118 0.01911 0.04465 0.06429 -2.34750 D24 -0.22082 0.00000 0.01528 0.03023 0.04607 -0.17475 D25 -0.35727 -0.00090 -0.00011 -0.00104 -0.00210 -0.35937 D26 -2.11987 0.00016 -0.00458 -0.03244 -0.03542 -2.15529 D27 0.95649 0.00104 0.01114 0.04088 0.05134 1.00783 D28 1.44205 -0.00169 0.02352 0.00847 0.02927 1.47132 D29 -0.32055 -0.00063 0.01905 -0.02292 -0.00405 -0.32460 D30 2.75581 0.00026 0.03478 0.05040 0.08271 2.83852 D31 -2.03819 -0.00227 -0.00283 -0.03302 -0.03732 -2.07552 D32 2.48239 -0.00121 -0.00729 -0.06442 -0.07064 2.41175 D33 -0.72443 -0.00032 0.00843 0.00890 0.01612 -0.70831 D34 -0.13969 -0.00045 -0.01215 -0.00782 -0.01982 -0.15952 D35 1.91347 -0.00028 -0.00603 -0.01180 -0.01770 1.89578 D36 -2.17952 -0.00114 -0.01056 -0.02097 -0.03131 -2.21083 D37 1.35768 0.00024 -0.02100 -0.00726 -0.02880 1.32888 D38 -2.87233 0.00041 -0.01489 -0.01124 -0.02668 -2.89901 D39 -0.68215 -0.00045 -0.01941 -0.02041 -0.04029 -0.72243 D40 -2.32563 -0.00032 -0.05688 -0.04788 -0.10439 -2.43002 D41 -0.27246 -0.00015 -0.05076 -0.05186 -0.10226 -0.37472 D42 1.91773 -0.00101 -0.05528 -0.06103 -0.11587 1.80186 D43 -0.17223 -0.00019 -0.02108 -0.00919 -0.02973 -0.20196 D44 2.47260 0.00047 -0.02034 -0.01019 -0.03056 2.44204 D45 -1.69141 -0.00187 -0.01223 -0.02156 -0.03314 -1.72455 D46 0.95342 -0.00120 -0.01149 -0.02256 -0.03397 0.91945 D47 1.76736 -0.00158 0.00721 0.00204 0.01025 1.77761 D48 -1.87100 -0.00091 0.00795 0.00103 0.00942 -1.86158 D49 -0.36418 -0.00003 0.00044 0.01072 0.01137 -0.35281 D50 1.35608 -0.00009 -0.01730 -0.00172 -0.02055 1.33552 D51 -2.90958 0.00069 -0.01870 0.04138 0.02278 -2.88680 D52 1.70978 0.00075 0.03752 0.05404 0.09226 1.80205 D53 -2.85314 0.00069 0.01978 0.04161 0.06034 -2.79280 D54 -0.83562 0.00146 0.01838 0.08470 0.10367 -0.73195 D55 -1.89498 0.00055 0.00468 0.02256 0.02846 -1.86652 D56 -0.17472 0.00049 -0.01305 0.01013 -0.00346 -0.17818 D57 1.84281 0.00126 -0.01445 0.05322 0.03987 1.88268 D58 0.18406 0.00018 0.02348 0.00952 0.03295 0.21701 D59 -2.47528 0.00033 0.02781 0.01177 0.03993 -2.43536 D60 2.40795 -0.00076 0.01474 0.00650 0.02097 2.42893 D61 -0.25139 -0.00061 0.01907 0.00874 0.02795 -0.22344 D62 0.14879 0.00058 0.01350 0.00872 0.02238 0.17116 D63 -1.91040 0.00090 0.01096 0.02590 0.03699 -1.87342 D64 2.19651 0.00012 0.00998 0.00709 0.01701 2.21352 D65 -1.91876 0.00084 0.01358 0.02405 0.03778 -1.88098 D66 2.30523 0.00116 0.01103 0.04124 0.05239 2.35763 D67 0.12896 0.00038 0.01006 0.02243 0.03242 0.16138 D68 2.19866 0.00013 0.01348 0.00615 0.01978 2.21844 D69 0.13947 0.00046 0.01094 0.02334 0.03439 0.17386 D70 -2.03681 -0.00033 0.00996 0.00453 0.01442 -2.02238 D71 0.42797 0.00015 0.00581 -0.00664 -0.00043 0.42754 D72 2.51395 -0.00078 -0.00895 -0.04893 -0.05966 2.45430 D73 -1.61631 0.00034 0.00416 -0.00520 0.00244 -1.61387 D74 -1.10393 0.00044 -0.00007 -0.01433 -0.01563 -1.11955 D75 0.98205 -0.00049 -0.01484 -0.05662 -0.07485 0.90721 D76 3.13498 0.00062 -0.00173 -0.01289 -0.01275 3.12223 D77 2.83049 0.00002 0.00538 -0.02035 -0.01459 2.81590 D78 -1.36671 -0.00091 -0.00939 -0.06264 -0.07382 -1.44052 D79 0.78622 0.00021 0.00373 -0.01891 -0.01172 0.77450 D80 -1.30834 -0.00125 0.00659 0.00591 0.01743 -1.29091 D81 -0.19010 -0.00120 -0.02329 -0.01411 -0.03304 -0.22314 D82 2.52055 -0.00148 -0.00544 -0.02014 -0.02160 2.49896 D83 0.58171 0.00045 0.00478 0.03558 0.03718 0.61889 D84 -0.67018 0.00113 0.03303 0.05702 0.09164 -0.57854 D85 -2.49024 -0.00051 -0.01254 -0.04322 -0.05508 -2.54532 D86 0.74150 0.00015 -0.04426 -0.07280 -0.12107 0.62043 D87 2.37353 -0.00277 -0.09074 -0.18819 -0.27090 2.10263 D88 -2.79790 -0.00140 0.01166 -0.01981 -0.01239 -2.81029 D89 -0.09008 -0.00034 0.04129 0.03690 0.08193 -0.00815 D90 -0.83357 -0.00082 0.02715 -0.00624 0.02788 -0.80569 D91 -2.95364 0.00010 0.01109 0.00535 0.01569 -2.93795 Item Value Threshold Converged? Maximum Force 0.013398 0.000450 NO RMS Force 0.001858 0.000300 NO Maximum Displacement 0.275027 0.001800 NO RMS Displacement 0.057550 0.001200 NO Predicted change in Energy=-4.025091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.787630 -0.304794 -0.309227 2 6 0 -4.193228 0.374229 1.079526 3 6 0 -4.067778 0.784912 -1.124520 4 6 0 -6.192058 -0.085883 0.297024 5 6 0 -5.585787 0.322227 1.685869 6 6 0 -3.779675 1.594304 0.179821 7 6 0 -2.819013 0.033006 1.343258 8 6 0 -4.441046 -1.737013 -0.540342 9 8 0 -3.873836 -2.170061 -1.528577 10 8 0 -2.295572 1.045068 0.250535 11 6 0 -2.567908 0.472227 -1.181372 12 1 0 -6.769838 0.707912 -0.185991 13 1 0 -6.810619 -0.990137 0.315277 14 1 0 -5.702912 -0.425530 2.477583 15 1 0 -5.941212 1.284850 2.076637 16 1 0 -4.548489 1.197176 -1.992316 17 1 0 -3.822499 2.648502 0.360341 18 1 0 -2.261374 -0.573364 -1.204406 19 1 0 -1.988202 1.128754 -1.836440 20 1 0 -2.133834 0.073273 2.132719 21 1 0 -4.760795 -2.428598 0.266704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.656207 0.000000 3 C 1.539593 2.245488 0.000000 4 C 1.545278 2.195299 2.700303 0.000000 5 C 2.238441 1.519729 3.227493 1.569397 0.000000 6 C 2.204929 1.571330 1.561866 2.942169 2.673649 7 C 2.592348 1.440297 2.866130 3.533578 2.802868 8 C 1.491572 2.672588 2.615473 2.548227 3.241437 9 O 2.408538 3.657543 2.988769 3.612586 4.413041 10 O 2.888911 2.176774 2.258134 4.057562 3.661720 11 C 2.508299 2.786203 1.533172 3.953683 4.165473 12 H 2.229329 2.889948 2.861449 1.094186 2.248241 13 H 2.225351 3.048985 3.570293 1.095731 2.258547 14 H 2.935750 2.207561 4.136904 2.260411 1.095294 15 H 3.090319 2.208826 3.742606 2.260277 1.098031 16 H 2.268455 3.199948 1.074297 3.096553 3.920531 17 H 3.178326 2.413915 2.395401 3.618796 3.205896 18 H 2.693593 3.137887 2.261502 4.235825 4.495275 19 H 3.496317 3.732868 2.224791 4.868205 5.098996 20 H 3.626109 2.332572 3.854371 4.456937 3.489646 21 H 2.200673 2.972987 3.569653 2.745496 3.203385 6 7 8 9 10 6 C 0.000000 7 C 2.171200 0.000000 8 C 3.471847 3.051541 0.000000 9 O 4.134965 3.770091 1.218961 0.000000 10 O 1.584052 1.578702 3.601183 3.999151 0.000000 11 C 2.140160 2.574825 2.966532 2.967775 1.566100 12 H 3.140156 4.289886 3.395069 4.297917 4.508135 13 H 3.985512 4.246939 2.627696 3.662883 4.952969 14 H 3.613624 3.132702 3.524225 4.736900 4.328090 15 H 2.892390 3.442832 4.269747 5.404445 4.084463 16 H 2.338154 3.933501 3.275552 3.465328 3.182633 17 H 1.070400 2.968827 4.519577 5.175829 2.216882 18 H 2.986655 2.677543 2.558521 2.292283 2.176544 19 H 2.737046 3.464302 3.988600 3.812161 2.111148 20 H 2.972565 1.046107 3.968074 4.633059 2.124420 21 H 4.141726 3.314963 1.109889 2.019052 4.259570 11 12 13 14 15 11 C 0.000000 12 H 4.324644 0.000000 13 H 4.730652 1.770961 0.000000 14 H 4.901242 3.085068 2.494266 0.000000 15 H 4.759639 2.477693 3.005632 1.772835 0.000000 16 H 2.259621 2.904579 3.902122 4.893451 4.301598 17 H 2.947381 3.570879 4.708566 4.179514 3.048634 18 H 1.089841 4.796362 4.814434 5.042131 5.268721 19 H 1.093709 5.075937 5.689929 5.901327 5.564426 20 H 3.366123 5.222232 5.128963 3.620229 3.995897 21 H 3.914137 3.752183 2.504657 3.128554 4.296387 16 17 18 19 20 16 H 0.000000 17 H 2.858042 0.000000 18 H 2.997751 3.907169 0.000000 19 H 2.565940 3.240391 1.836108 0.000000 20 H 4.910156 3.553128 3.401589 4.109680 0.000000 21 H 4.277206 5.163925 3.442843 4.976469 4.079497 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694799 0.390687 0.330344 2 6 0 -0.265304 -0.999846 -0.460209 3 6 0 0.551213 0.242753 1.222486 4 6 0 -2.028647 -0.318385 0.655842 5 6 0 -1.686627 -1.513918 -0.301619 6 6 0 0.774293 -1.211713 0.698854 7 6 0 0.777981 -0.807914 -1.434463 8 6 0 -0.844173 1.608668 -0.517592 9 8 0 -0.243003 2.656019 -0.351714 10 8 0 1.889494 -0.726939 -0.316303 11 6 0 1.798360 0.647926 0.428084 12 1 0 -2.138050 -0.607202 1.705536 13 1 0 -2.915819 0.257757 0.370162 14 1 0 -2.261957 -1.537401 -1.233345 15 1 0 -1.755455 -2.507011 0.161738 16 1 0 0.487693 0.502437 2.262988 17 1 0 1.072132 -2.095320 1.224482 18 1 0 1.700631 1.441392 -0.312601 19 1 0 2.721373 0.685984 1.013574 20 1 0 1.208604 -1.318005 -2.239890 21 1 0 -1.584869 1.515183 -1.338861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5389809 1.4751239 1.0162519 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 364.4017630349 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994673 0.025293 0.004077 -0.099848 Ang= 11.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.110497955548 A.U. after 17 cycles NFock= 16 Conv=0.89D-08 -V/T= 1.0031 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 0.000691105 -0.002894118 0.006869656 2 6 0.000694927 -0.003948895 -0.001935704 3 6 -0.001479672 0.000479755 0.012158742 4 6 0.005185854 0.001523686 0.002947170 5 6 0.001539546 0.001835185 -0.005470387 6 6 0.003545109 -0.000873683 -0.000061350 7 6 0.000344960 0.012919424 -0.005853212 8 6 -0.002336997 -0.008618486 -0.006261930 9 8 -0.002437892 0.006338484 0.005922366 10 8 -0.010825928 -0.001940969 -0.001822487 11 6 0.008282880 0.002860827 -0.000521839 12 1 -0.000218247 0.000387531 0.000029002 13 1 -0.000463994 0.000693971 0.001019223 14 1 -0.000504977 -0.001065320 -0.000696600 15 1 -0.000397862 -0.001549846 0.000208676 16 1 -0.003017322 0.002257491 -0.004740029 17 1 -0.000664650 -0.001498425 -0.000264813 18 1 0.002022399 -0.003504621 -0.000885214 19 1 0.002167898 -0.001864148 0.000315896 20 1 -0.003664966 -0.003946033 0.000151485 21 1 0.001537829 0.002408188 -0.001108650 ------------------------------------------------------------------- Cartesian Forces: Max 0.012919424 RMS 0.004034573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006660489 RMS 0.001911010 Search for a local minimum. Step number 19 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -3.04D-03 DEPred=-4.03D-03 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 6.75D-01 DXNew= 3.3900D+00 2.0236D+00 Trust test= 7.55D-01 RLast= 6.75D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.00672 0.01081 0.01220 0.01352 Eigenvalues --- 0.01617 0.02158 0.02202 0.02597 0.02882 Eigenvalues --- 0.03265 0.03366 0.03704 0.04219 0.04704 Eigenvalues --- 0.05091 0.05138 0.05720 0.05775 0.06242 Eigenvalues --- 0.06364 0.07172 0.07575 0.07935 0.08164 Eigenvalues --- 0.09039 0.09767 0.10277 0.10912 0.11991 Eigenvalues --- 0.12926 0.13354 0.14358 0.15473 0.17627 Eigenvalues --- 0.20810 0.21958 0.25715 0.26239 0.28483 Eigenvalues --- 0.31252 0.33637 0.35447 0.35531 0.36854 Eigenvalues --- 0.37049 0.37189 0.37222 0.37232 0.37346 Eigenvalues --- 0.37450 0.38543 0.40860 0.43879 0.47876 Eigenvalues --- 0.82568 3.18248 RFO step: Lambda=-2.35248426D-03 EMin= 4.60811399D-03 Quartic linear search produced a step of -0.06646. Iteration 1 RMS(Cart)= 0.02498064 RMS(Int)= 0.00044038 Iteration 2 RMS(Cart)= 0.00056995 RMS(Int)= 0.00017114 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00017114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12978 -0.00313 -0.00191 -0.00112 -0.00274 3.12703 R2 2.90941 -0.00242 -0.00064 0.00124 0.00064 2.91005 R3 2.92015 -0.00268 -0.00042 -0.00171 -0.00211 2.91805 R4 2.81866 0.00159 0.00025 -0.00258 -0.00184 2.81682 R5 2.87187 -0.00255 -0.00017 -0.00560 -0.00580 2.86608 R6 2.96938 -0.00228 -0.00109 0.00751 0.00640 2.97578 R7 2.72177 -0.00666 -0.00167 -0.02394 -0.02552 2.69624 R8 2.95150 -0.00408 -0.00013 -0.01661 -0.01652 2.93498 R9 2.03013 0.00605 0.00012 0.01080 0.01092 2.04105 R10 2.96573 -0.00511 -0.00326 -0.01253 -0.01581 2.94992 R11 2.06771 0.00038 -0.00033 0.00289 0.00256 2.07027 R12 2.07063 -0.00029 0.00007 -0.00007 0.00000 2.07064 R13 2.06981 0.00028 -0.00002 0.00152 0.00150 2.07130 R14 2.07498 -0.00116 -0.00025 -0.00064 -0.00089 2.07409 R15 2.02276 -0.00149 -0.00055 -0.00100 -0.00155 2.02121 R16 5.76658 -0.00162 -0.02143 0.14773 0.12589 5.89247 R17 2.98332 -0.00147 0.00123 -0.01425 -0.01305 2.97026 R18 1.97686 -0.00244 -0.00048 -0.00343 -0.00391 1.97294 R19 2.30350 -0.00554 -0.00189 -0.01258 -0.01431 2.28919 R20 2.09739 -0.00275 0.00020 -0.00649 -0.00629 2.09110 R21 5.60828 0.00031 -0.00098 0.00524 0.00417 5.61245 R22 2.95950 -0.00117 -0.00197 -0.00074 -0.00286 2.95664 R23 2.05950 0.00395 0.00186 -0.00051 0.00136 2.06086 R24 2.06681 -0.00016 -0.00093 0.00176 0.00083 2.06764 A1 1.55684 -0.00159 0.00014 -0.00678 -0.00677 1.55007 A2 1.50989 -0.00007 0.00031 -0.00669 -0.00661 1.50328 A3 2.02662 0.00097 -0.00499 0.04300 0.03815 2.06477 A4 2.13227 -0.00181 -0.00009 -0.01330 -0.01343 2.11884 A5 2.08166 0.00173 0.00213 -0.00597 -0.00392 2.07773 A6 1.99106 0.00017 -0.00039 0.00611 0.00554 1.99660 A7 1.56246 -0.00077 -0.00058 -0.00123 -0.00195 1.56051 A8 1.50343 0.00144 0.00083 -0.00105 -0.00016 1.50327 A9 1.98104 0.00047 -0.00263 0.02165 0.01924 2.00029 A10 2.08999 0.00014 0.00036 0.00013 0.00048 2.09046 A11 2.48670 0.00056 0.00041 -0.00475 -0.00452 2.48219 A12 1.60849 -0.00106 0.00074 -0.00626 -0.00547 1.60302 A13 1.58160 0.00200 0.00015 0.00624 0.00649 1.58809 A14 2.08307 -0.00073 0.00114 -0.00598 -0.00493 2.07814 A15 2.16309 -0.00042 -0.00159 0.00516 0.00345 2.16654 A16 1.60373 -0.00002 -0.00005 0.00151 0.00142 1.60515 A17 1.99270 0.00049 0.00102 -0.00332 -0.00227 1.99043 A18 1.98525 0.00015 0.00042 0.00476 0.00518 1.99043 A19 1.98886 -0.00037 -0.00036 0.00127 0.00089 1.98975 A20 2.00197 -0.00020 -0.00102 -0.00253 -0.00350 1.99847 A21 1.88384 -0.00004 -0.00002 -0.00129 -0.00131 1.88253 A22 1.58060 0.00065 0.00074 -0.00179 -0.00118 1.57942 A23 1.99297 0.00031 0.00065 -0.00210 -0.00141 1.99156 A24 1.99171 -0.00009 0.00021 0.00758 0.00779 1.99950 A25 2.00516 -0.00062 -0.00062 -0.00683 -0.00738 1.99778 A26 2.00189 -0.00037 -0.00107 0.00664 0.00557 2.00746 A27 1.88247 0.00015 0.00011 -0.00286 -0.00275 1.87972 A28 1.59804 -0.00135 -0.00032 -0.00390 -0.00434 1.59371 A29 2.28844 0.00033 0.00067 -0.01208 -0.01165 2.27680 A30 2.27030 0.00021 -0.00022 -0.00364 -0.00436 2.26594 A31 1.06699 0.00054 0.00345 -0.02433 -0.02117 1.04582 A32 1.60854 0.00393 -0.00055 0.00334 0.00265 1.61118 A33 2.42492 -0.00138 -0.00181 0.00901 0.00680 2.43172 A34 1.69193 0.00012 0.00174 -0.01402 -0.01238 1.67956 A35 2.56130 -0.00081 -0.00130 -0.00559 -0.00671 2.55459 A36 1.85512 -0.00037 -0.00068 0.02393 0.02319 1.87831 A37 1.01327 -0.00208 0.00401 -0.04080 -0.03671 0.97655 A38 2.18324 0.00188 0.00146 -0.01398 -0.01263 2.17060 A39 2.00282 -0.00201 -0.00196 0.01146 0.00950 2.01232 A40 2.04784 -0.00051 -0.00307 0.00738 0.00370 2.05153 A41 1.63657 0.00012 -0.00561 0.02131 0.01604 1.65261 A42 2.09693 0.00018 0.00039 0.00274 0.00332 2.10025 A43 1.36292 0.00368 0.00106 0.01023 0.01103 1.37394 A44 1.91847 0.00247 0.00234 -0.00467 -0.00289 1.91558 A45 2.10499 -0.00328 -0.00814 0.04127 0.03271 2.13770 A46 0.74825 0.00271 -0.00386 0.02592 0.02188 0.77012 A47 2.34285 0.00205 0.00340 -0.02198 -0.01836 2.32448 A48 1.89794 0.00070 0.00162 0.00511 0.00662 1.90456 A49 1.80893 0.00200 0.00311 -0.01181 -0.00850 1.80043 A50 1.99782 -0.00165 -0.00293 0.00048 -0.00249 1.99533 D1 2.29683 -0.00116 -0.00160 0.01219 0.01056 2.30739 D2 0.20487 -0.00129 -0.00197 0.01190 0.00991 0.21478 D3 -1.37777 -0.00073 -0.00325 0.02055 0.01721 -1.36056 D4 0.16232 0.00053 -0.00148 0.02462 0.02306 0.18538 D5 -1.92963 0.00040 -0.00185 0.02433 0.02241 -1.90722 D6 2.77091 0.00096 -0.00313 0.03298 0.02970 2.80062 D7 -1.84781 0.00022 -0.00050 0.01416 0.01369 -1.83412 D8 2.34342 0.00009 -0.00086 0.01387 0.01305 2.35646 D9 0.76078 0.00065 -0.00215 0.02252 0.02034 0.78112 D10 -0.20567 0.00114 0.00203 -0.01365 -0.01168 -0.21735 D11 -2.47957 0.00052 0.00335 -0.02182 -0.01840 -2.49796 D12 1.28435 0.00017 0.00248 -0.02498 -0.02273 1.26162 D13 -0.98955 -0.00044 0.00380 -0.03315 -0.02945 -1.01900 D14 -2.29644 0.00048 0.00727 -0.05851 -0.05141 -2.34785 D15 1.71284 -0.00014 0.00859 -0.06668 -0.05813 1.65471 D16 -0.15722 -0.00065 0.00129 -0.02420 -0.02293 -0.18015 D17 1.89162 -0.00094 0.00114 -0.02287 -0.02180 1.86982 D18 -2.21883 -0.00045 0.00235 -0.02343 -0.02114 -2.23996 D19 -1.67312 0.00111 0.00093 -0.01320 -0.01217 -1.68529 D20 0.37572 0.00082 0.00078 -0.01187 -0.01104 0.36468 D21 2.54846 0.00131 0.00199 -0.01243 -0.01038 2.53808 D22 1.88685 0.00042 -0.00412 0.02123 0.01720 1.90404 D23 -2.34750 0.00013 -0.00427 0.02256 0.01833 -2.32917 D24 -0.17475 0.00062 -0.00306 0.02201 0.01899 -0.15577 D25 -0.35937 0.00015 0.00014 -0.00198 -0.00195 -0.36132 D26 -2.15529 0.00293 0.00235 0.00522 0.00747 -2.14782 D27 1.00783 0.00053 -0.00341 -0.00665 -0.01022 0.99762 D28 1.47132 -0.00013 -0.00195 0.01569 0.01377 1.48509 D29 -0.32460 0.00265 0.00027 0.02289 0.02319 -0.30141 D30 2.83852 0.00025 -0.00550 0.01101 0.00550 2.84402 D31 -2.07552 -0.00037 0.00248 -0.01969 -0.01740 -2.09291 D32 2.41175 0.00240 0.00469 -0.01248 -0.00798 2.40377 D33 -0.70831 0.00001 -0.00107 -0.02436 -0.02566 -0.73398 D34 -0.15952 -0.00065 0.00132 -0.02470 -0.02342 -0.18294 D35 1.89578 -0.00094 0.00118 -0.03381 -0.03266 1.86312 D36 -2.21083 -0.00054 0.00208 -0.03309 -0.03102 -2.24185 D37 1.32888 0.00056 0.00191 -0.02663 -0.02475 1.30414 D38 -2.89901 0.00028 0.00177 -0.03574 -0.03398 -2.93299 D39 -0.72243 0.00067 0.00268 -0.03502 -0.03234 -0.75477 D40 -2.43002 -0.00089 0.00694 -0.06007 -0.05316 -2.48318 D41 -0.37472 -0.00117 0.00680 -0.06918 -0.06240 -0.43712 D42 1.80186 -0.00078 0.00770 -0.06846 -0.06075 1.74110 D43 -0.20196 0.00117 0.00198 -0.01293 -0.01098 -0.21294 D44 2.44204 -0.00036 0.00203 -0.04812 -0.04607 2.39597 D45 -1.72455 0.00124 0.00220 -0.01089 -0.00859 -1.73315 D46 0.91945 -0.00029 0.00226 -0.04608 -0.04369 0.87576 D47 1.77761 0.00172 -0.00068 0.00912 0.00863 1.78623 D48 -1.86158 0.00019 -0.00063 -0.02607 -0.02647 -1.88804 D49 -0.35281 -0.00028 -0.00076 0.00388 0.00328 -0.34953 D50 1.33552 -0.00232 0.00137 -0.01331 -0.01195 1.32358 D51 -2.88680 0.00137 -0.00151 0.03667 0.03533 -2.85147 D52 1.80205 -0.00028 -0.00613 0.03469 0.02864 1.83069 D53 -2.79280 -0.00232 -0.00401 0.01750 0.01341 -2.77939 D54 -0.73195 0.00137 -0.00689 0.06748 0.06069 -0.67125 D55 -1.86652 -0.00140 -0.00189 0.00746 0.00571 -1.86080 D56 -0.17818 -0.00344 0.00023 -0.00973 -0.00951 -0.18769 D57 1.88268 0.00024 -0.00265 0.04025 0.03776 1.92044 D58 0.21701 -0.00127 -0.00219 0.01375 0.01159 0.22859 D59 -2.43536 0.00017 -0.00265 0.05223 0.04968 -2.38568 D60 2.42893 -0.00074 -0.00139 0.01386 0.01245 2.44138 D61 -0.22344 0.00070 -0.00186 0.05234 0.05054 -0.17290 D62 0.17116 0.00068 -0.00149 0.02658 0.02515 0.19631 D63 -1.87342 0.00015 -0.00246 0.03160 0.02916 -1.84426 D64 2.21352 0.00083 -0.00113 0.03583 0.03471 2.24824 D65 -1.88098 0.00024 -0.00251 0.02920 0.02673 -1.85425 D66 2.35763 -0.00030 -0.00348 0.03422 0.03074 2.38837 D67 0.16138 0.00039 -0.00215 0.03845 0.03630 0.19767 D68 2.21844 0.00079 -0.00131 0.03210 0.03081 2.24925 D69 0.17386 0.00025 -0.00229 0.03711 0.03482 0.20868 D70 -2.02238 0.00094 -0.00096 0.04134 0.04038 -1.98201 D71 0.42754 0.00012 0.00003 0.00275 0.00277 0.43031 D72 2.45430 0.00206 0.00396 -0.02842 -0.02421 2.43009 D73 -1.61387 0.00212 -0.00016 -0.00677 -0.00692 -1.62079 D74 -1.11955 -0.00441 0.00104 -0.00558 -0.00463 -1.12418 D75 0.90721 -0.00247 0.00497 -0.03675 -0.03161 0.87560 D76 3.12223 -0.00242 0.00085 -0.01510 -0.01432 3.10790 D77 2.81590 -0.00241 0.00097 -0.02378 -0.02274 2.79316 D78 -1.44052 -0.00047 0.00491 -0.05494 -0.04973 -1.49025 D79 0.77450 -0.00042 0.00078 -0.03330 -0.03244 0.74206 D80 -1.29091 -0.00412 -0.00116 -0.00558 -0.00614 -1.29705 D81 -0.22314 -0.00311 0.00220 -0.02937 -0.02691 -0.25005 D82 2.49896 -0.00449 0.00144 -0.02831 -0.02651 2.47244 D83 0.61889 0.00010 -0.00247 -0.00287 -0.00536 0.61352 D84 -0.57854 0.00246 -0.00609 0.04813 0.04188 -0.53665 D85 -2.54532 0.00259 0.00366 0.00969 0.01322 -2.53210 D86 0.62043 -0.00617 0.00805 -0.07226 -0.06474 0.55569 D87 2.10263 0.00057 0.01800 -0.09289 -0.07488 2.02776 D88 -2.81029 -0.00194 0.00082 -0.03204 -0.03125 -2.84154 D89 -0.00815 0.00570 -0.00545 0.06260 0.05773 0.04958 D90 -0.80569 0.00185 -0.00185 0.03408 0.03211 -0.77358 D91 -2.93795 0.00232 -0.00104 0.03751 0.03644 -2.90151 Item Value Threshold Converged? Maximum Force 0.006660 0.000450 NO RMS Force 0.001911 0.000300 NO Maximum Displacement 0.109948 0.001800 NO RMS Displacement 0.025087 0.001200 NO Predicted change in Energy=-1.345329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.780182 -0.315718 -0.300438 2 6 0 -4.184527 0.376866 1.079321 3 6 0 -4.060831 0.772410 -1.118910 4 6 0 -6.179127 -0.072906 0.306551 5 6 0 -5.570562 0.311791 1.691642 6 6 0 -3.788858 1.598512 0.167861 7 6 0 -2.816299 0.077498 1.351456 8 6 0 -4.464179 -1.748127 -0.565443 9 8 0 -3.912673 -2.153105 -1.565087 10 8 0 -2.312077 1.074561 0.245939 11 6 0 -2.557045 0.460026 -1.171902 12 1 0 -6.739912 0.736249 -0.174073 13 1 0 -6.819273 -0.962055 0.322577 14 1 0 -5.682455 -0.456169 2.465671 15 1 0 -5.929986 1.261125 2.109038 16 1 0 -4.540173 1.167257 -2.002590 17 1 0 -3.880681 2.650334 0.338865 18 1 0 -2.254637 -0.587739 -1.164260 19 1 0 -1.956009 1.097803 -1.827002 20 1 0 -2.139721 0.117668 2.145584 21 1 0 -4.774098 -2.455222 0.227301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.654755 0.000000 3 C 1.539930 2.236957 0.000000 4 C 1.544164 2.185840 2.689549 0.000000 5 C 2.233126 1.516662 3.223455 1.561032 0.000000 6 C 2.205970 1.574717 1.553124 2.919976 2.674328 7 C 2.596192 1.426789 2.852100 3.524637 2.785065 8 C 1.490597 2.701675 2.611919 2.551036 3.249889 9 O 2.393303 3.669817 2.963049 3.600982 4.408015 10 O 2.884951 2.165034 2.238805 4.034158 3.645490 11 C 2.510691 2.779140 1.536803 3.948331 4.159705 12 H 2.227812 2.868823 2.841039 1.095541 2.242417 13 H 2.227957 3.050780 3.563040 1.095733 2.248622 14 H 2.912934 2.204473 4.121686 2.248416 1.096086 15 H 3.100655 2.211076 3.761946 2.256252 1.097561 16 H 2.270274 3.201466 1.080076 3.091328 3.929488 17 H 3.164692 2.410240 2.384148 3.563697 3.186611 18 H 2.683013 3.112651 2.261503 4.222554 4.467739 19 H 3.507762 3.732662 2.244449 4.874150 5.105259 20 H 3.625311 2.320632 3.843992 4.442428 3.466183 21 H 2.203639 3.015668 3.569124 2.766916 3.230327 6 7 8 9 10 6 C 0.000000 7 C 2.158762 0.000000 8 C 3.491960 3.118159 0.000000 9 O 4.134377 3.831951 1.211386 0.000000 10 O 1.568918 1.571796 3.641077 4.032313 0.000000 11 C 2.146736 2.565322 2.980082 2.969980 1.564587 12 H 3.093402 4.260978 3.391792 4.275110 4.460559 13 H 3.970372 4.261815 2.636846 3.664723 4.946564 14 H 3.617645 3.121078 3.512976 4.717916 4.316224 15 H 2.909713 3.416131 4.284511 5.406082 4.073722 16 H 2.336945 3.925423 3.251251 3.407341 3.166841 17 H 1.069581 2.962725 4.528211 5.167116 2.225357 18 H 2.984639 2.662110 2.566545 2.315192 2.180642 19 H 2.754909 3.447277 3.997720 3.803359 2.103428 20 H 2.970512 1.044036 4.029139 4.697750 2.134011 21 H 4.172169 3.392841 1.106561 2.011463 4.303634 11 12 13 14 15 11 C 0.000000 12 H 4.309100 0.000000 13 H 4.735227 1.771213 0.000000 14 H 4.882575 3.083557 2.478130 0.000000 15 H 4.773160 2.478724 2.987442 1.771316 0.000000 16 H 2.263408 2.892767 3.890331 4.889344 4.341185 17 H 2.971847 3.478797 4.656710 4.173734 3.043529 18 H 1.090560 4.780283 4.815256 4.994361 5.257468 19 H 1.094148 5.074311 5.702197 5.893070 5.595675 20 H 3.361113 5.188951 5.136864 3.603153 3.959159 21 H 3.920685 3.769750 2.534042 3.135543 4.322991 16 17 18 19 20 16 H 0.000000 17 H 2.849010 0.000000 18 H 3.001080 3.922820 0.000000 19 H 2.591054 3.287202 1.835609 0.000000 20 H 4.906237 3.565049 3.386129 4.095834 0.000000 21 H 4.260223 5.184337 3.430979 4.978532 4.152050 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739668 0.304000 0.305497 2 6 0 -0.122733 -1.031569 -0.452038 3 6 0 0.516003 0.339254 1.196247 4 6 0 -1.951770 -0.585184 0.658485 5 6 0 -1.464401 -1.721129 -0.294889 6 6 0 0.924875 -1.082238 0.722562 7 6 0 0.896578 -0.753048 -1.410766 8 6 0 -1.072000 1.496812 -0.524343 9 8 0 -0.613583 2.603703 -0.345171 10 8 0 1.968097 -0.493311 -0.290531 11 6 0 1.700004 0.891325 0.386850 12 1 0 -1.998502 -0.877947 1.713149 13 1 0 -2.919613 -0.148630 0.387687 14 1 0 -2.035114 -1.807756 -1.226654 15 1 0 -1.414114 -2.718896 0.159615 16 1 0 0.416461 0.627530 2.232370 17 1 0 1.295529 -1.912046 1.286510 18 1 0 1.487230 1.631541 -0.385243 19 1 0 2.621140 1.076846 0.947431 20 1 0 1.381064 -1.219183 -2.209516 21 1 0 -1.791527 1.316056 -1.345369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5531905 1.4706742 1.0111201 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 364.6590638100 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997745 0.005939 -0.000621 -0.066856 Ang= 7.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.108990945951 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 1.0030 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 -0.000657090 -0.001408878 0.004123335 2 6 -0.005936971 -0.003415205 -0.000431744 3 6 -0.002911107 -0.000518696 0.002317710 4 6 0.001629334 -0.000202990 0.000220632 5 6 0.000605938 0.002908324 -0.001324598 6 6 -0.002211407 0.000644491 -0.000007586 7 6 0.006988984 0.010136487 -0.003140599 8 6 -0.004719850 -0.002301005 0.003558297 9 8 0.003159723 0.000680466 -0.004667545 10 8 -0.000747148 -0.001802637 0.002297311 11 6 0.005989043 0.003596077 -0.000070905 12 1 -0.000197386 0.000030216 0.000035947 13 1 -0.000433460 0.000386005 0.000385895 14 1 -0.000180617 -0.000850180 -0.000123414 15 1 -0.000148638 -0.001093505 0.000217080 16 1 -0.001855299 0.001433247 -0.002556235 17 1 0.001342469 -0.000978487 -0.000050769 18 1 0.002009398 -0.002874942 -0.000682231 19 1 0.000219308 -0.001978298 -0.000158756 20 1 -0.002034411 -0.004157814 -0.000131792 21 1 0.000089184 0.001767322 0.000189965 ------------------------------------------------------------------- Cartesian Forces: Max 0.010136487 RMS 0.002672014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006507112 RMS 0.001565533 Search for a local minimum. Step number 20 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -1.51D-03 DEPred=-1.35D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 3.4033D+00 9.9702D-01 Trust test= 1.12D+00 RLast= 3.32D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00481 0.00663 0.01073 0.01192 0.01348 Eigenvalues --- 0.01575 0.02175 0.02231 0.02543 0.02734 Eigenvalues --- 0.03062 0.03340 0.03700 0.04198 0.04726 Eigenvalues --- 0.05092 0.05111 0.05670 0.05759 0.06213 Eigenvalues --- 0.06375 0.07091 0.07786 0.07849 0.08204 Eigenvalues --- 0.09069 0.09550 0.10227 0.10818 0.11714 Eigenvalues --- 0.12782 0.13493 0.14484 0.15102 0.17709 Eigenvalues --- 0.21052 0.21982 0.25491 0.26156 0.28432 Eigenvalues --- 0.31606 0.33397 0.35102 0.35937 0.36556 Eigenvalues --- 0.36980 0.37194 0.37207 0.37236 0.37401 Eigenvalues --- 0.37467 0.38513 0.38764 0.43333 0.48410 Eigenvalues --- 0.86065 3.16824 RFO step: Lambda=-1.31108152D-03 EMin= 4.81258973D-03 Quartic linear search produced a step of 0.34822. Iteration 1 RMS(Cart)= 0.02068075 RMS(Int)= 0.00049471 Iteration 2 RMS(Cart)= 0.00042549 RMS(Int)= 0.00036281 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00036281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12703 -0.00127 -0.00096 -0.00327 -0.00412 3.12291 R2 2.91005 -0.00143 0.00022 0.00554 0.00575 2.91579 R3 2.91805 -0.00066 -0.00073 0.00152 0.00082 2.91887 R4 2.81682 -0.00024 -0.00064 0.00049 0.00020 2.81702 R5 2.86608 -0.00078 -0.00202 -0.00301 -0.00509 2.86098 R6 2.97578 -0.00030 0.00223 0.00233 0.00463 2.98041 R7 2.69624 0.00651 -0.00889 0.00608 -0.00274 2.69350 R8 2.93498 -0.00072 -0.00575 0.01069 0.00534 2.94032 R9 2.04105 0.00344 0.00380 0.01314 0.01694 2.05799 R10 2.94992 -0.00054 -0.00550 -0.01064 -0.01639 2.93354 R11 2.07027 0.00011 0.00089 0.00201 0.00290 2.07317 R12 2.07064 -0.00005 0.00000 -0.00029 -0.00029 2.07034 R13 2.07130 0.00053 0.00052 0.00289 0.00341 2.07471 R14 2.07409 -0.00081 -0.00031 -0.00217 -0.00248 2.07161 R15 2.02121 -0.00109 -0.00054 -0.00225 -0.00279 2.01843 R16 5.89247 0.00001 0.04384 0.04246 0.08595 5.97842 R17 2.97026 -0.00161 -0.00454 -0.01736 -0.02198 2.94828 R18 1.97294 -0.00158 -0.00136 -0.00433 -0.00569 1.96725 R19 2.28919 0.00581 -0.00498 0.00853 0.00363 2.29281 R20 2.09110 -0.00102 -0.00219 -0.00593 -0.00812 2.08298 R21 5.61245 0.00240 0.00145 -0.00368 -0.00219 5.61026 R22 2.95664 0.00158 -0.00100 -0.01510 -0.01614 2.94050 R23 2.06086 0.00331 0.00047 0.00422 0.00469 2.06555 R24 2.06764 -0.00094 0.00029 0.00039 0.00067 2.06831 A1 1.55007 0.00026 -0.00236 0.00173 -0.00057 1.54950 A2 1.50328 0.00021 -0.00230 -0.00621 -0.00885 1.49444 A3 2.06477 -0.00085 0.01328 0.01788 0.03129 2.09607 A4 2.11884 -0.00134 -0.00468 0.00104 -0.00367 2.11517 A5 2.07773 0.00132 -0.00137 -0.02018 -0.02150 2.05623 A6 1.99660 -0.00002 0.00193 0.01383 0.01535 2.01195 A7 1.56051 0.00004 -0.00068 0.00129 0.00052 1.56103 A8 1.50327 0.00000 -0.00005 0.00209 0.00202 1.50529 A9 2.00029 0.00007 0.00670 0.00001 0.00704 2.00732 A10 2.09046 -0.00109 0.00017 0.00964 0.00974 2.10020 A11 2.48219 -0.00026 -0.00157 0.00442 0.00229 2.48447 A12 1.60302 0.00123 -0.00190 -0.01589 -0.01735 1.58567 A13 1.58809 0.00022 0.00226 -0.00375 -0.00157 1.58652 A14 2.07814 0.00004 -0.00172 -0.00793 -0.00960 2.06854 A15 2.16654 0.00019 0.00120 0.00383 0.00499 2.17153 A16 1.60515 -0.00025 0.00049 0.00242 0.00290 1.60805 A17 1.99043 0.00014 -0.00079 0.00039 -0.00039 1.99004 A18 1.99043 0.00039 0.00180 0.00675 0.00856 1.99899 A19 1.98975 0.00029 0.00031 -0.00214 -0.00186 1.98789 A20 1.99847 -0.00036 -0.00122 -0.00359 -0.00481 1.99366 A21 1.88253 -0.00018 -0.00046 -0.00295 -0.00343 1.87910 A22 1.57942 0.00003 -0.00041 -0.00256 -0.00321 1.57620 A23 1.99156 -0.00008 -0.00049 -0.00372 -0.00423 1.98733 A24 1.99950 0.00034 0.00271 0.01166 0.01439 2.01389 A25 1.99778 -0.00042 -0.00257 -0.01014 -0.01263 1.98515 A26 2.00746 0.00016 0.00194 0.00556 0.00745 2.01491 A27 1.87972 -0.00003 -0.00096 -0.00081 -0.00178 1.87794 A28 1.59371 -0.00029 -0.00151 -0.00203 -0.00360 1.59010 A29 2.27680 0.00024 -0.00406 0.01031 0.00612 2.28292 A30 2.26594 0.00009 -0.00152 0.00740 0.00559 2.27153 A31 1.04582 -0.00085 -0.00737 -0.00473 -0.01239 1.03342 A32 1.61118 0.00558 0.00092 0.01873 0.01927 1.63046 A33 2.43172 -0.00020 0.00237 0.00629 0.00574 2.43746 A34 1.67956 0.00192 -0.00431 0.00217 -0.00230 1.67725 A35 2.55459 -0.00057 -0.00234 -0.04200 -0.04382 2.51077 A36 1.87831 -0.00264 0.00808 0.02857 0.03630 1.91462 A37 0.97655 0.00153 -0.01278 -0.01255 -0.02524 0.95131 A38 2.17060 0.00083 -0.00440 -0.01692 -0.02176 2.14885 A39 2.01232 -0.00210 0.00331 0.00580 0.00948 2.02180 A40 2.05153 -0.00226 0.00129 -0.00998 -0.00998 2.04155 A41 1.65261 -0.00064 0.00559 0.01715 0.02315 1.67576 A42 2.10025 0.00127 0.00116 0.01112 0.01228 2.11253 A43 1.37394 0.00277 0.00384 0.01837 0.02196 1.39590 A44 1.91558 0.00052 -0.00101 0.00455 0.00322 1.91880 A45 2.13770 -0.00124 0.01139 0.00912 0.01988 2.15758 A46 0.77012 0.00150 0.00762 0.03726 0.04494 0.81506 A47 2.32448 -0.00011 -0.00639 0.00126 -0.00593 2.31855 A48 1.90456 0.00075 0.00230 0.00917 0.01128 1.91584 A49 1.80043 0.00177 -0.00296 -0.00007 -0.00352 1.79691 A50 1.99533 -0.00146 -0.00087 -0.00502 -0.00544 1.98989 D1 2.30739 -0.00149 0.00368 0.01430 0.01790 2.32529 D2 0.21478 -0.00039 0.00345 0.00484 0.00828 0.22306 D3 -1.36056 -0.00174 0.00599 0.02139 0.02698 -1.33358 D4 0.18538 -0.00010 0.00803 0.01300 0.02092 0.20630 D5 -1.90722 0.00099 0.00780 0.00355 0.01130 -1.89593 D6 2.80062 -0.00036 0.01034 0.02009 0.03000 2.83062 D7 -1.83412 -0.00004 0.00477 -0.00270 0.00218 -1.83194 D8 2.35646 0.00106 0.00454 -0.01215 -0.00745 2.34901 D9 0.78112 -0.00030 0.00708 0.00439 0.01125 0.79237 D10 -0.21735 0.00036 -0.00407 -0.00429 -0.00834 -0.22569 D11 -2.49796 -0.00006 -0.00641 -0.00230 -0.00864 -2.50661 D12 1.26162 0.00087 -0.00792 -0.01060 -0.01878 1.24284 D13 -1.01900 0.00045 -0.01026 -0.00862 -0.01908 -1.03808 D14 -2.34785 0.00078 -0.01790 -0.02012 -0.03800 -2.38585 D15 1.65471 0.00036 -0.02024 -0.01814 -0.03830 1.61641 D16 -0.18015 0.00012 -0.00798 -0.01311 -0.02111 -0.20126 D17 1.86982 0.00035 -0.00759 -0.01416 -0.02181 1.84802 D18 -2.23996 0.00054 -0.00736 -0.01219 -0.01961 -2.25957 D19 -1.68529 -0.00046 -0.00424 -0.01120 -0.01542 -1.70071 D20 0.36468 -0.00022 -0.00384 -0.01225 -0.01612 0.34856 D21 2.53808 -0.00003 -0.00361 -0.01028 -0.01392 2.52416 D22 1.90404 -0.00073 0.00599 0.00624 0.01238 1.91642 D23 -2.32917 -0.00049 0.00638 0.00520 0.01168 -2.31749 D24 -0.15577 -0.00030 0.00661 0.00717 0.01388 -0.14189 D25 -0.36132 -0.00040 -0.00068 -0.00301 -0.00380 -0.36512 D26 -2.14782 0.00220 0.00260 0.00800 0.01064 -2.13718 D27 0.99762 0.00136 -0.00356 0.00785 0.00426 1.00188 D28 1.48509 0.00028 0.00479 -0.00210 0.00223 1.48731 D29 -0.30141 0.00288 0.00807 0.00890 0.01667 -0.28475 D30 2.84402 0.00203 0.00192 0.00875 0.01029 2.85431 D31 -2.09291 -0.00018 -0.00606 -0.01352 -0.02009 -2.11300 D32 2.40377 0.00242 -0.00278 -0.00251 -0.00565 2.39813 D33 -0.73398 0.00157 -0.00894 -0.00266 -0.01202 -0.74600 D34 -0.18294 0.00011 -0.00816 -0.01351 -0.02171 -0.20465 D35 1.86312 -0.00037 -0.01137 -0.02708 -0.03844 1.82468 D36 -2.24185 -0.00018 -0.01080 -0.02138 -0.03216 -2.27401 D37 1.30414 0.00020 -0.00862 -0.01091 -0.01964 1.28449 D38 -2.93299 -0.00027 -0.01183 -0.02448 -0.03637 -2.96936 D39 -0.75477 -0.00008 -0.01126 -0.01878 -0.03009 -0.78486 D40 -2.48318 0.00019 -0.01851 -0.02079 -0.03939 -2.52257 D41 -0.43712 -0.00029 -0.02173 -0.03435 -0.05612 -0.49324 D42 1.74110 -0.00010 -0.02116 -0.02866 -0.04984 1.69126 D43 -0.21294 0.00044 -0.00382 -0.00442 -0.00822 -0.22116 D44 2.39597 0.00046 -0.01604 0.02217 0.00605 2.40202 D45 -1.73315 0.00028 -0.00299 -0.00619 -0.00906 -1.74221 D46 0.87576 0.00030 -0.01521 0.02040 0.00521 0.88096 D47 1.78623 0.00044 0.00300 -0.00346 -0.00009 1.78614 D48 -1.88804 0.00046 -0.00922 0.02313 0.01418 -1.87387 D49 -0.34953 -0.00020 0.00114 0.00346 0.00485 -0.34468 D50 1.32358 -0.00120 -0.00416 -0.00478 -0.00904 1.31454 D51 -2.85147 0.00185 0.01230 0.07437 0.08711 -2.76436 D52 1.83069 -0.00035 0.00997 0.01275 0.02287 1.85356 D53 -2.77939 -0.00135 0.00467 0.00452 0.00899 -2.77040 D54 -0.67125 0.00170 0.02113 0.08366 0.10514 -0.56612 D55 -1.86080 -0.00077 0.00199 0.00841 0.01067 -1.85013 D56 -0.18769 -0.00177 -0.00331 0.00018 -0.00321 -0.19091 D57 1.92044 0.00128 0.01315 0.07932 0.09294 2.01337 D58 0.22859 -0.00045 0.00403 0.00409 0.00808 0.23667 D59 -2.38568 -0.00055 0.01730 -0.02370 -0.00634 -2.39201 D60 2.44138 -0.00011 0.00434 -0.00756 -0.00332 2.43806 D61 -0.17290 -0.00021 0.01760 -0.03535 -0.01773 -0.19062 D62 0.19631 -0.00015 0.00876 0.01423 0.02302 0.21933 D63 -1.84426 0.00002 0.01015 0.02217 0.03231 -1.81195 D64 2.24824 0.00030 0.01209 0.02747 0.03955 2.28779 D65 -1.85425 -0.00026 0.00931 0.01311 0.02246 -1.83179 D66 2.38837 -0.00009 0.01070 0.02105 0.03175 2.42012 D67 0.19767 0.00019 0.01264 0.02636 0.03900 0.23667 D68 2.24925 0.00005 0.01073 0.02217 0.03291 2.28217 D69 0.20868 0.00023 0.01213 0.03011 0.04221 0.25089 D70 -1.98201 0.00050 0.01406 0.03541 0.04945 -1.93256 D71 0.43031 -0.00038 0.00097 -0.00102 -0.00023 0.43008 D72 2.43009 0.00219 -0.00843 -0.02022 -0.02850 2.40159 D73 -1.62079 0.00215 -0.00241 0.00089 -0.00152 -1.62231 D74 -1.12418 -0.00565 -0.00161 -0.02096 -0.02267 -1.14685 D75 0.87560 -0.00308 -0.01101 -0.04015 -0.05093 0.82467 D76 3.10790 -0.00312 -0.00499 -0.01905 -0.02395 3.08395 D77 2.79316 -0.00248 -0.00792 -0.02555 -0.03298 2.76018 D78 -1.49025 0.00008 -0.01732 -0.04474 -0.06124 -1.55149 D79 0.74206 0.00004 -0.01130 -0.02364 -0.03426 0.70780 D80 -1.29705 -0.00153 -0.00214 0.00168 0.00040 -1.29665 D81 -0.25005 -0.00184 -0.00937 -0.00119 -0.01020 -0.26026 D82 2.47244 -0.00329 -0.00923 -0.03127 -0.04010 2.43234 D83 0.61352 0.00360 -0.00187 0.00506 0.00300 0.61653 D84 -0.53665 0.00265 0.01458 0.03026 0.04451 -0.49214 D85 -2.53210 0.00447 0.00460 0.00520 0.00969 -2.52241 D86 0.55569 -0.00362 -0.02254 -0.02994 -0.05343 0.50225 D87 2.02776 0.00006 -0.02607 0.00250 -0.02323 2.00453 D88 -2.84154 -0.00080 -0.01088 0.03336 0.02209 -2.81945 D89 0.04958 0.00240 0.02010 0.01183 0.03265 0.08223 D90 -0.77358 0.00005 0.01118 -0.03650 -0.02543 -0.79902 D91 -2.90151 0.00041 0.01269 -0.03511 -0.02266 -2.92417 Item Value Threshold Converged? Maximum Force 0.006507 0.000450 NO RMS Force 0.001566 0.000300 NO Maximum Displacement 0.095293 0.001800 NO RMS Displacement 0.020708 0.001200 NO Predicted change in Energy=-7.990074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.783516 -0.328855 -0.286220 2 6 0 -4.190505 0.383616 1.081889 3 6 0 -4.055784 0.745267 -1.121343 4 6 0 -6.178201 -0.060853 0.321075 5 6 0 -5.570336 0.309850 1.700533 6 6 0 -3.797182 1.597284 0.154656 7 6 0 -2.816625 0.117762 1.352757 8 6 0 -4.479630 -1.759199 -0.575991 9 8 0 -3.930835 -2.127382 -1.593525 10 8 0 -2.312845 1.091487 0.242722 11 6 0 -2.536143 0.457448 -1.160636 12 1 0 -6.724093 0.760638 -0.159268 13 1 0 -6.840748 -0.933152 0.341491 14 1 0 -5.676509 -0.479000 2.456712 15 1 0 -5.938132 1.243568 2.141739 16 1 0 -4.538978 1.118383 -2.023183 17 1 0 -3.884874 2.650545 0.308926 18 1 0 -2.204210 -0.583947 -1.152877 19 1 0 -1.950643 1.106642 -1.819179 20 1 0 -2.150233 0.122455 2.152527 21 1 0 -4.783279 -2.481498 0.199296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.652574 0.000000 3 C 1.542971 2.236777 0.000000 4 C 1.544597 2.174242 2.689805 0.000000 5 C 2.230295 1.513966 3.232095 1.552361 0.000000 6 C 2.208446 1.577166 1.555950 2.906263 2.681659 7 C 2.598917 1.425341 2.837331 3.520862 2.782225 8 C 1.490704 2.724669 2.597962 2.564031 3.263919 9 O 2.381346 3.678367 2.913878 3.603733 4.413488 10 O 2.898510 2.175061 2.240173 4.034229 3.653412 11 C 2.536446 2.787703 1.547157 3.965942 4.173057 12 H 2.229115 2.846345 2.836493 1.097075 2.234552 13 H 2.234144 3.050550 3.565529 1.095578 2.237408 14 H 2.888540 2.200557 4.114372 2.233268 1.097891 15 H 3.114585 2.217430 3.799900 2.252546 1.096251 16 H 2.274057 3.209796 1.089039 3.094058 3.947592 17 H 3.168372 2.414508 2.388506 3.551222 3.202531 18 H 2.732944 3.142567 2.279503 4.270687 4.502402 19 H 3.526440 3.735766 2.247040 4.880162 5.111304 20 H 3.617367 2.318875 3.838912 4.428583 3.454927 21 H 2.206717 3.056016 3.561650 2.796455 3.265699 6 7 8 9 10 6 C 0.000000 7 C 2.141477 0.000000 8 C 3.502222 3.163643 0.000000 9 O 4.116690 3.868167 1.213305 0.000000 10 O 1.570618 1.560164 3.673099 4.043614 0.000000 11 C 2.149288 2.551705 3.005407 2.968822 1.556047 12 H 3.060282 4.238846 3.400126 4.266151 4.441864 13 H 3.962487 4.280263 2.664397 3.692975 4.960929 14 H 3.625229 3.123105 3.502674 4.708393 4.322316 15 H 2.942325 3.410827 4.304637 5.417079 4.095375 16 H 2.350019 3.919784 3.221546 3.330080 3.176588 17 H 1.068105 2.940362 4.536811 5.142958 2.215021 18 H 3.000828 2.673134 2.625176 2.357455 2.183249 19 H 2.747082 3.433509 4.019245 3.798814 2.093527 20 H 2.979773 1.041025 4.051114 4.718603 2.147748 21 H 4.196527 3.457507 1.102266 2.016499 4.344094 11 12 13 14 15 11 C 0.000000 12 H 4.316664 0.000000 13 H 4.766527 1.770111 0.000000 14 H 4.880988 3.078553 2.456801 0.000000 15 H 4.805954 2.479029 2.965421 1.770564 0.000000 16 H 2.278633 2.894285 3.885694 4.890303 4.395438 17 H 2.964517 3.442690 4.645550 4.197260 3.091060 18 H 1.093043 4.819181 4.883908 5.009692 5.304383 19 H 1.094505 5.065653 5.722095 5.888938 5.622071 20 H 3.352342 5.164481 5.137615 3.590111 3.950340 21 H 3.941629 3.795626 2.578910 3.147028 4.356936 16 17 18 19 20 16 H 0.000000 17 H 2.866026 0.000000 18 H 3.017697 3.927268 0.000000 19 H 2.596388 3.264003 1.834760 0.000000 20 H 4.912690 3.577581 3.380475 4.096695 0.000000 21 H 4.237716 5.211239 3.475726 4.997281 4.186719 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750651 0.308127 0.281546 2 6 0 -0.126879 -1.041779 -0.439329 3 6 0 0.508104 0.374339 1.171440 4 6 0 -1.949411 -0.590605 0.657094 5 6 0 -1.469341 -1.725050 -0.287570 6 6 0 0.916650 -1.064597 0.743032 7 6 0 0.913941 -0.795460 -1.381463 8 6 0 -1.086084 1.506510 -0.539162 9 8 0 -0.608751 2.603443 -0.336677 10 8 0 1.974852 -0.506534 -0.274621 11 6 0 1.716465 0.892399 0.355859 12 1 0 -1.978792 -0.876524 1.715848 13 1 0 -2.929025 -0.174105 0.397912 14 1 0 -2.041125 -1.793478 -1.222314 15 1 0 -1.439308 -2.726803 0.156678 16 1 0 0.397989 0.701159 2.204430 17 1 0 1.292445 -1.876364 1.326693 18 1 0 1.534260 1.625862 -0.433810 19 1 0 2.629614 1.074765 0.931048 20 1 0 1.372292 -1.254698 -2.195556 21 1 0 -1.803924 1.341610 -1.359225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5547333 1.4705443 1.0034589 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 364.4588173798 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004997 0.000827 0.000630 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.108186503621 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0030 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 0.000925707 0.000000979 0.000731609 2 6 -0.000500122 -0.002561277 -0.001226869 3 6 -0.001228879 0.001332234 0.000769420 4 6 -0.001512879 -0.001550384 -0.003773966 5 6 0.001167050 0.002894835 0.002634283 6 6 -0.003277477 0.000093135 -0.002823211 7 6 0.005984264 0.008273245 -0.000986620 8 6 -0.002422837 0.000756931 0.001485690 9 8 0.001868420 -0.000617082 -0.002130477 10 8 -0.001692773 -0.002291394 0.007645618 11 6 -0.000562239 0.001739376 -0.003007829 12 1 0.000047477 -0.000383566 -0.000275549 13 1 -0.000070891 -0.000211806 -0.000546304 14 1 0.000325034 -0.000229622 0.000562928 15 1 0.000350440 -0.000326786 0.000200078 16 1 0.000909035 0.000080755 0.001395953 17 1 0.000260217 -0.000429210 0.000032199 18 1 -0.000034024 -0.001232703 0.000074045 19 1 0.000140326 -0.002170525 -0.000487329 20 1 -0.000368894 -0.003814759 -0.000821180 21 1 -0.000306953 0.000647625 0.000547510 ------------------------------------------------------------------- Cartesian Forces: Max 0.008273245 RMS 0.002168310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005335686 RMS 0.000902140 Search for a local minimum. Step number 21 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 21 DE= -8.04D-04 DEPred=-7.99D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 3.4033D+00 9.7055D-01 Trust test= 1.01D+00 RLast= 3.24D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 1 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00692 0.01002 0.01267 0.01386 Eigenvalues --- 0.01478 0.02169 0.02325 0.02428 0.02708 Eigenvalues --- 0.03084 0.03336 0.03717 0.04387 0.04777 Eigenvalues --- 0.05086 0.05140 0.05642 0.05903 0.06152 Eigenvalues --- 0.06348 0.07016 0.07769 0.07999 0.08289 Eigenvalues --- 0.09091 0.09982 0.10210 0.10901 0.11719 Eigenvalues --- 0.13566 0.13618 0.14815 0.16526 0.17331 Eigenvalues --- 0.20907 0.22768 0.25411 0.26092 0.28411 Eigenvalues --- 0.31549 0.33454 0.34386 0.35578 0.36566 Eigenvalues --- 0.37133 0.37193 0.37207 0.37237 0.37406 Eigenvalues --- 0.37436 0.38440 0.41921 0.43353 0.49520 Eigenvalues --- 0.85141 3.01685 RFO step: Lambda=-1.23919888D-03 EMin= 3.43095826D-03 Quartic linear search produced a step of 0.09003. Iteration 1 RMS(Cart)= 0.02198890 RMS(Int)= 0.00067406 Iteration 2 RMS(Cart)= 0.00070003 RMS(Int)= 0.00040556 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00040556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12291 0.00012 -0.00037 -0.00687 -0.00707 3.11584 R2 2.91579 -0.00019 0.00052 0.00874 0.00928 2.92507 R3 2.91887 -0.00081 0.00007 -0.00559 -0.00560 2.91327 R4 2.81702 -0.00079 0.00002 -0.00806 -0.00744 2.80958 R5 2.86098 -0.00013 -0.00046 -0.00843 -0.00881 2.85218 R6 2.98041 0.00028 0.00042 0.00599 0.00640 2.98682 R7 2.69350 0.00326 -0.00025 -0.00008 -0.00017 2.69334 R8 2.94032 -0.00234 0.00048 -0.02819 -0.02741 2.91290 R9 2.05799 -0.00153 0.00152 0.00012 0.00165 2.05963 R10 2.93354 0.00373 -0.00148 0.00355 0.00196 2.93549 R11 2.07317 -0.00019 0.00026 -0.00019 0.00007 2.07324 R12 2.07034 0.00020 -0.00003 -0.00105 -0.00108 2.06926 R13 2.07471 0.00052 0.00031 0.00217 0.00248 2.07719 R14 2.07161 -0.00032 -0.00022 -0.00418 -0.00440 2.06721 R15 2.01843 -0.00044 -0.00025 -0.00314 -0.00339 2.01504 R16 5.97842 0.00099 0.00774 0.10532 0.11268 6.09110 R17 2.94828 -0.00534 -0.00198 -0.03497 -0.03691 2.91137 R18 1.96725 -0.00088 -0.00051 -0.00743 -0.00794 1.95931 R19 2.29281 0.00256 0.00033 0.00333 0.00389 2.29670 R20 2.08298 0.00005 -0.00073 -0.00598 -0.00671 2.07627 R21 5.61026 -0.00082 -0.00020 -0.01454 -0.01491 5.59535 R22 2.94050 0.00374 -0.00145 0.02763 0.02598 2.96648 R23 2.06555 0.00116 0.00042 0.00685 0.00727 2.07283 R24 2.06831 -0.00092 0.00006 -0.00800 -0.00794 2.06038 A1 1.54950 -0.00037 -0.00005 -0.00149 -0.00165 1.54786 A2 1.49444 0.00101 -0.00080 -0.00059 -0.00138 1.49306 A3 2.09607 -0.00046 0.00282 0.03381 0.03677 2.13283 A4 2.11517 -0.00052 -0.00033 -0.00167 -0.00217 2.11300 A5 2.05623 0.00144 -0.00194 -0.00461 -0.00673 2.04951 A6 2.01195 -0.00110 0.00138 -0.00843 -0.00736 2.00459 A7 1.56103 0.00026 0.00005 0.00299 0.00287 1.56390 A8 1.50529 -0.00056 0.00018 -0.00816 -0.00790 1.49739 A9 2.00732 0.00030 0.00063 0.01338 0.01425 2.02157 A10 2.10020 -0.00095 0.00088 -0.00616 -0.00529 2.09491 A11 2.48447 -0.00085 0.00021 -0.00100 -0.00135 2.48312 A12 1.58567 0.00173 -0.00156 -0.00119 -0.00241 1.58326 A13 1.58652 0.00041 -0.00014 -0.00245 -0.00261 1.58391 A14 2.06854 0.00003 -0.00086 0.00692 0.00606 2.07461 A15 2.17153 -0.00050 0.00045 -0.01020 -0.00975 2.16178 A16 1.60805 -0.00076 0.00026 -0.00144 -0.00120 1.60685 A17 1.99004 0.00002 -0.00004 -0.00048 -0.00048 1.98956 A18 1.99899 0.00013 0.00077 0.00327 0.00403 2.00302 A19 1.98789 0.00031 -0.00017 0.00088 0.00071 1.98860 A20 1.99366 0.00059 -0.00043 -0.00039 -0.00081 1.99286 A21 1.87910 -0.00027 -0.00031 -0.00159 -0.00191 1.87719 A22 1.57620 -0.00039 -0.00029 -0.00317 -0.00340 1.57281 A23 1.98733 -0.00023 -0.00038 -0.00523 -0.00567 1.98166 A24 2.01389 0.00021 0.00130 0.00875 0.00997 2.02386 A25 1.98515 0.00017 -0.00114 -0.00668 -0.00788 1.97726 A26 2.01491 0.00042 0.00067 0.00747 0.00809 2.02301 A27 1.87794 -0.00018 -0.00016 -0.00134 -0.00144 1.87650 A28 1.59010 0.00030 -0.00032 0.00646 0.00600 1.59610 A29 2.28292 0.00003 0.00055 0.00069 0.00110 2.28402 A30 2.27153 -0.00001 0.00050 0.00565 0.00604 2.27757 A31 1.03342 -0.00071 -0.00112 -0.02123 -0.02242 1.01100 A32 1.63046 0.00086 0.00173 0.00306 0.00427 1.63472 A33 2.43746 0.00060 0.00052 0.02464 0.02197 2.45943 A34 1.67725 0.00062 -0.00021 -0.00490 -0.00543 1.67183 A35 2.51077 -0.00067 -0.00395 -0.04638 -0.04885 2.46192 A36 1.91462 -0.00026 0.00327 0.03712 0.03914 1.95376 A37 0.95131 0.00081 -0.00227 -0.02846 -0.03076 0.92054 A38 2.14885 0.00034 -0.00196 -0.01240 -0.01454 2.13431 A39 2.02180 -0.00060 0.00085 0.00735 0.00855 2.03036 A40 2.04155 -0.00033 -0.00090 0.00200 0.00032 2.04187 A41 1.67576 -0.00045 0.00208 0.02008 0.02240 1.69816 A42 2.11253 0.00026 0.00111 0.00505 0.00598 2.11851 A43 1.39590 -0.00033 0.00198 0.00329 0.00481 1.40071 A44 1.91880 0.00025 0.00029 -0.01258 -0.01253 1.90627 A45 2.15758 -0.00030 0.00179 0.03351 0.03498 2.19256 A46 0.81506 -0.00065 0.00405 0.01063 0.01551 0.83057 A47 2.31855 -0.00142 -0.00053 -0.04163 -0.04217 2.27638 A48 1.91584 -0.00022 0.00102 -0.01126 -0.01030 1.90553 A49 1.79691 0.00159 -0.00032 0.00765 0.00757 1.80448 A50 1.98989 -0.00075 -0.00049 -0.00837 -0.00842 1.98147 D1 2.32529 -0.00063 0.00161 0.00429 0.00580 2.33109 D2 0.22306 0.00032 0.00075 0.01031 0.01095 0.23401 D3 -1.33358 -0.00131 0.00243 0.01641 0.01851 -1.31507 D4 0.20630 -0.00007 0.00188 0.00578 0.00771 0.21401 D5 -1.89593 0.00088 0.00102 0.01179 0.01287 -1.88306 D6 2.83062 -0.00075 0.00270 0.01789 0.02042 2.85104 D7 -1.83194 0.00070 0.00020 0.00905 0.00932 -1.82262 D8 2.34901 0.00165 -0.00067 0.01507 0.01448 2.36349 D9 0.79237 0.00002 0.00101 0.02117 0.02203 0.81440 D10 -0.22569 -0.00052 -0.00075 -0.01297 -0.01374 -0.23943 D11 -2.50661 -0.00022 -0.00078 -0.00192 -0.00269 -2.50930 D12 1.24284 0.00048 -0.00169 -0.01443 -0.01617 1.22667 D13 -1.03808 0.00078 -0.00172 -0.00339 -0.00512 -1.04321 D14 -2.38585 -0.00022 -0.00342 -0.05032 -0.05376 -2.43961 D15 1.61641 0.00008 -0.00345 -0.03928 -0.04271 1.57370 D16 -0.20126 0.00034 -0.00190 -0.00478 -0.00672 -0.20798 D17 1.84802 0.00029 -0.00196 -0.00467 -0.00668 1.84134 D18 -2.25957 0.00004 -0.00177 -0.00450 -0.00630 -2.26587 D19 -1.70071 0.00009 -0.00139 -0.00286 -0.00421 -1.70492 D20 0.34856 0.00004 -0.00145 -0.00275 -0.00417 0.34440 D21 2.52416 -0.00021 -0.00125 -0.00258 -0.00379 2.52037 D22 1.91642 0.00011 0.00111 0.03123 0.03236 1.94878 D23 -2.31749 0.00007 0.00105 0.03134 0.03240 -2.28509 D24 -0.14189 -0.00018 0.00125 0.03151 0.03277 -0.10911 D25 -0.36512 -0.00013 -0.00034 -0.00661 -0.00711 -0.37223 D26 -2.13718 0.00009 0.00096 -0.00184 -0.00099 -2.13817 D27 1.00188 0.00025 0.00038 -0.00313 -0.00300 0.99888 D28 1.48731 0.00012 0.00020 0.01211 0.01207 1.49938 D29 -0.28475 0.00034 0.00150 0.01688 0.01819 -0.26655 D30 2.85431 0.00051 0.00093 0.01559 0.01618 2.87049 D31 -2.11300 -0.00043 -0.00181 -0.01988 -0.02178 -2.13478 D32 2.39813 -0.00021 -0.00051 -0.01511 -0.01566 2.38247 D33 -0.74600 -0.00005 -0.00108 -0.01641 -0.01767 -0.76367 D34 -0.20465 0.00037 -0.00195 -0.00507 -0.00707 -0.21172 D35 1.82468 0.00032 -0.00346 -0.01527 -0.01874 1.80594 D36 -2.27401 0.00005 -0.00290 -0.01416 -0.01712 -2.29113 D37 1.28449 -0.00006 -0.00177 -0.01242 -0.01423 1.27027 D38 -2.96936 -0.00012 -0.00327 -0.02262 -0.02590 -2.99526 D39 -0.78486 -0.00039 -0.00271 -0.02152 -0.02428 -0.80914 D40 -2.52257 0.00032 -0.00355 -0.03619 -0.03966 -2.56222 D41 -0.49324 0.00027 -0.00505 -0.04639 -0.05133 -0.54457 D42 1.69126 0.00000 -0.00449 -0.04529 -0.04971 1.64155 D43 -0.22116 -0.00048 -0.00074 -0.01307 -0.01386 -0.23502 D44 2.40202 0.00009 0.00054 0.01100 0.01142 2.41344 D45 -1.74221 -0.00055 -0.00082 -0.01232 -0.01309 -1.75530 D46 0.88096 0.00003 0.00047 0.01175 0.01220 0.89316 D47 1.78614 -0.00029 -0.00001 0.00053 0.00073 1.78688 D48 -1.87387 0.00028 0.00128 0.02460 0.02602 -1.84785 D49 -0.34468 -0.00009 0.00044 0.00235 0.00307 -0.34162 D50 1.31454 0.00012 -0.00081 -0.00532 -0.00613 1.30842 D51 -2.76436 0.00151 0.00784 0.08951 0.09825 -2.66611 D52 1.85356 -0.00023 0.00206 0.03346 0.03558 1.88914 D53 -2.77040 -0.00001 0.00081 0.02579 0.02639 -2.74401 D54 -0.56612 0.00138 0.00947 0.12061 0.13077 -0.43535 D55 -1.85013 -0.00028 0.00096 0.01212 0.01324 -1.83689 D56 -0.19091 -0.00007 -0.00029 0.00445 0.00405 -0.18686 D57 2.01337 0.00132 0.00837 0.09928 0.10843 2.12180 D58 0.23667 0.00053 0.00073 0.01263 0.01333 0.25000 D59 -2.39201 -0.00005 -0.00057 -0.00879 -0.00942 -2.40143 D60 2.43806 0.00067 -0.00030 0.01435 0.01406 2.45213 D61 -0.19062 0.00009 -0.00160 -0.00707 -0.00868 -0.19930 D62 0.21933 -0.00034 0.00207 0.00537 0.00750 0.22683 D63 -1.81195 0.00007 0.00291 0.01427 0.01717 -1.79477 D64 2.28779 -0.00020 0.00356 0.01559 0.01920 2.30699 D65 -1.83179 -0.00005 0.00202 0.00642 0.00848 -1.82331 D66 2.42012 0.00036 0.00286 0.01531 0.01814 2.43827 D67 0.23667 0.00009 0.00351 0.01663 0.02017 0.25684 D68 2.28217 -0.00042 0.00296 0.00821 0.01120 2.29337 D69 0.25089 -0.00001 0.00380 0.01710 0.02087 0.27176 D70 -1.93256 -0.00029 0.00445 0.01842 0.02289 -1.90966 D71 0.43008 -0.00006 -0.00002 0.00375 0.00354 0.43362 D72 2.40159 0.00076 -0.00257 -0.02005 -0.02273 2.37886 D73 -1.62231 0.00056 -0.00014 0.00236 0.00215 -1.62016 D74 -1.14685 -0.00062 -0.00204 -0.00055 -0.00258 -1.14943 D75 0.82467 0.00020 -0.00459 -0.02435 -0.02885 0.79582 D76 3.08395 0.00000 -0.00216 -0.00194 -0.00398 3.07998 D77 2.76018 -0.00026 -0.00297 -0.00308 -0.00535 2.75483 D78 -1.55149 0.00056 -0.00551 -0.02688 -0.03162 -1.58311 D79 0.70780 0.00036 -0.00308 -0.00447 -0.00675 0.70105 D80 -1.29665 0.00049 0.00004 -0.00046 0.00052 -1.29613 D81 -0.26026 -0.00014 -0.00092 -0.02157 -0.02172 -0.28198 D82 2.43234 -0.00072 -0.00361 -0.05730 -0.05991 2.37243 D83 0.61653 0.00108 0.00027 -0.00116 -0.00117 0.61536 D84 -0.49214 0.00017 0.00401 0.03559 0.03944 -0.45270 D85 -2.52241 0.00091 0.00087 0.00020 0.00095 -2.52146 D86 0.50225 0.00027 -0.00481 -0.05540 -0.06097 0.44128 D87 2.00453 -0.00025 -0.00209 -0.09834 -0.09985 1.90468 D88 -2.81945 -0.00072 0.00199 -0.05792 -0.05617 -2.87563 D89 0.08223 -0.00013 0.00294 0.04875 0.05242 0.13466 D90 -0.79902 0.00075 -0.00229 0.04508 0.04347 -0.75555 D91 -2.92417 0.00084 -0.00204 0.05612 0.05414 -2.87003 Item Value Threshold Converged? Maximum Force 0.005336 0.000450 NO RMS Force 0.000902 0.000300 NO Maximum Displacement 0.115700 0.001800 NO RMS Displacement 0.022253 0.001200 NO Predicted change in Energy=-7.076257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.774943 -0.333505 -0.276712 2 6 0 -4.186841 0.391499 1.082386 3 6 0 -4.049491 0.741889 -1.121213 4 6 0 -6.167452 -0.064578 0.327640 5 6 0 -5.558549 0.310119 1.706725 6 6 0 -3.818993 1.603021 0.136312 7 6 0 -2.807102 0.165555 1.359179 8 6 0 -4.497648 -1.758457 -0.597783 9 8 0 -3.962450 -2.098012 -1.634786 10 8 0 -2.326560 1.126619 0.255108 11 6 0 -2.536543 0.450511 -1.145978 12 1 0 -6.712792 0.755502 -0.155812 13 1 0 -6.832501 -0.934141 0.352282 14 1 0 -5.653466 -0.489160 2.455317 15 1 0 -5.933701 1.232207 2.160245 16 1 0 -4.527800 1.108857 -2.029212 17 1 0 -3.912673 2.655207 0.281749 18 1 0 -2.217944 -0.597685 -1.091651 19 1 0 -1.924369 1.057484 -1.813504 20 1 0 -2.141852 0.124221 2.153367 21 1 0 -4.799633 -2.496095 0.158440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.648830 0.000000 3 C 1.547881 2.235506 0.000000 4 C 1.541637 2.168056 2.689856 0.000000 5 C 2.227625 1.509306 3.234334 1.553395 0.000000 6 C 2.198763 1.580555 1.541443 2.886651 2.676537 7 C 2.607220 1.425252 2.833379 3.522639 2.777075 8 C 1.486764 2.746248 2.593560 2.552230 3.273420 9 O 2.370231 3.692023 2.887277 3.584410 4.417275 10 O 2.899892 2.164587 2.238475 4.022023 3.635880 11 C 2.526012 2.773548 1.540949 3.952261 4.158142 12 H 2.226165 2.836558 2.832906 1.097112 2.235998 13 H 2.233818 3.047933 3.567270 1.095006 2.237332 14 H 2.874024 2.193511 4.108502 2.229677 1.099203 15 H 3.119765 2.218128 3.815577 2.257151 1.093922 16 H 2.283144 3.211371 1.089912 3.101638 3.956975 17 H 3.160346 2.416726 2.376511 3.533181 3.199829 18 H 2.696695 3.095396 2.269338 4.230509 4.451366 19 H 3.524535 3.734768 2.257213 4.883367 5.114473 20 H 3.612197 2.323880 3.839724 4.424294 3.450778 21 H 2.206074 3.093119 3.561568 2.794965 3.293627 6 7 8 9 10 6 C 0.000000 7 C 2.141410 0.000000 8 C 3.506993 3.223270 0.000000 9 O 4.105485 3.927135 1.215363 0.000000 10 O 1.571123 1.540629 3.710082 4.079961 0.000000 11 C 2.148772 2.535787 3.004328 2.960931 1.569795 12 H 3.029471 4.230561 3.379674 4.230164 4.421043 13 H 3.945259 4.292669 2.652105 3.679705 4.955773 14 H 3.622195 3.119608 3.502635 4.709233 4.303483 15 H 2.950559 3.399275 4.314283 5.420189 4.080707 16 H 2.331544 3.915586 3.204901 3.280122 3.172364 17 H 1.066313 2.929421 4.538304 5.125297 2.202963 18 H 2.985692 2.633669 2.605446 2.364165 2.190612 19 H 2.772903 3.411843 4.003656 3.760700 2.108481 20 H 3.011339 1.036823 4.082043 4.754261 2.154601 21 H 4.214842 3.535015 1.098717 2.018664 4.387424 11 12 13 14 15 11 C 0.000000 12 H 4.302848 0.000000 13 H 4.755765 1.768442 0.000000 14 H 4.854638 3.080479 2.451711 0.000000 15 H 4.804460 2.489649 2.961357 1.768814 0.000000 16 H 2.275659 2.899772 3.893200 4.892012 4.420783 17 H 2.965269 3.411892 4.627504 4.200215 3.104551 18 H 1.096892 4.786499 4.846884 4.939188 5.265946 19 H 1.090304 5.076232 5.722496 5.875466 5.647650 20 H 3.338851 5.159876 5.134806 3.577547 3.950418 21 H 3.937711 3.785739 2.570959 3.167406 4.381046 16 17 18 19 20 16 H 0.000000 17 H 2.847827 0.000000 18 H 3.021049 3.916585 0.000000 19 H 2.612857 3.300932 1.829437 0.000000 20 H 4.914898 3.611738 3.325219 4.080973 0.000000 21 H 4.225564 5.228557 3.439740 4.978316 4.231972 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791747 0.178268 0.255030 2 6 0 0.064863 -1.054243 -0.427448 3 6 0 0.431832 0.484317 1.152317 4 6 0 -1.813098 -0.908277 0.646061 5 6 0 -1.135044 -1.957398 -0.277315 6 6 0 1.070262 -0.867782 0.777774 7 6 0 1.076524 -0.668547 -1.354338 8 6 0 -1.347654 1.297696 -0.550151 9 8 0 -1.065728 2.459032 -0.328961 10 8 0 2.039939 -0.185809 -0.253277 11 6 0 1.525437 1.181820 0.320426 12 1 0 -1.795766 -1.174569 1.710224 13 1 0 -2.850356 -0.679963 0.379588 14 1 0 -1.678983 -2.124732 -1.217728 15 1 0 -0.944144 -2.936648 0.171339 16 1 0 0.263287 0.812997 2.177728 17 1 0 1.575309 -1.586253 1.382547 18 1 0 1.204019 1.822742 -0.509683 19 1 0 2.389250 1.569916 0.860771 20 1 0 1.584704 -1.024168 -2.185173 21 1 0 -2.029248 1.019761 -1.365848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5706003 1.4636500 0.9995598 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 364.6650551591 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996134 0.006248 0.001869 -0.087607 Ang= 10.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.107473723986 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 1.0030 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 -0.000415511 0.000927828 -0.003021842 2 6 0.001980477 -0.002279306 0.000202633 3 6 -0.005276455 -0.000974308 -0.003376934 4 6 -0.003742198 -0.000290361 -0.002560519 5 6 -0.000924893 0.000374827 0.003564269 6 6 0.000005578 0.003409683 0.003714484 7 6 0.001918159 0.010788436 -0.001446848 8 6 0.001124656 0.000583968 -0.001353061 9 8 0.000812275 -0.001805394 -0.000202924 10 8 0.001273747 -0.005324877 0.004588671 11 6 0.003502052 -0.000672459 -0.001159128 12 1 -0.000127351 -0.000207352 -0.000172771 13 1 -0.000198294 -0.000506801 -0.000552770 14 1 0.000106364 0.000118045 0.000842149 15 1 0.000161973 0.000633534 0.000115075 16 1 0.000711828 -0.000913110 0.001111046 17 1 -0.000886675 0.000797482 0.000290783 18 1 0.000160253 0.000339022 -0.000318926 19 1 -0.000422127 -0.000532559 -0.000803162 20 1 0.000945591 -0.003989666 -0.000594953 21 1 -0.000709449 -0.000476633 0.001134727 ------------------------------------------------------------------- Cartesian Forces: Max 0.010788436 RMS 0.002324538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004566955 RMS 0.001319070 Search for a local minimum. Step number 22 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -7.13D-04 DEPred=-7.08D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 3.4033D+00 1.0725D+00 Trust test= 1.01D+00 RLast= 3.57D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 1 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00325 0.00684 0.00904 0.01168 0.01372 Eigenvalues --- 0.01519 0.02086 0.02305 0.02483 0.02767 Eigenvalues --- 0.03170 0.03340 0.03791 0.04553 0.04831 Eigenvalues --- 0.05061 0.05132 0.05599 0.05876 0.06101 Eigenvalues --- 0.06347 0.06965 0.07642 0.08118 0.08620 Eigenvalues --- 0.09128 0.10047 0.10235 0.11140 0.11798 Eigenvalues --- 0.13610 0.14299 0.14846 0.16107 0.18440 Eigenvalues --- 0.21185 0.22505 0.24846 0.26191 0.28409 Eigenvalues --- 0.31377 0.33739 0.34700 0.35860 0.36547 Eigenvalues --- 0.37033 0.37188 0.37222 0.37228 0.37324 Eigenvalues --- 0.37528 0.39461 0.39954 0.43388 0.48123 Eigenvalues --- 0.85178 3.02455 RFO step: Lambda=-1.24391910D-03 EMin= 3.24559585D-03 Quartic linear search produced a step of 0.15074. Iteration 1 RMS(Cart)= 0.01326574 RMS(Int)= 0.00097116 Iteration 2 RMS(Cart)= 0.00067185 RMS(Int)= 0.00060568 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00060568 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11584 0.00200 -0.00107 0.00287 0.00187 3.11771 R2 2.92507 -0.00161 0.00140 -0.00663 -0.00517 2.91990 R3 2.91327 0.00221 -0.00084 -0.00044 -0.00134 2.91193 R4 2.80958 0.00117 -0.00112 0.00035 -0.00021 2.80936 R5 2.85218 0.00253 -0.00133 0.00111 -0.00018 2.85200 R6 2.98682 0.00035 0.00097 0.00174 0.00268 2.98950 R7 2.69334 0.00452 -0.00003 -0.00351 -0.00344 2.68989 R8 2.91290 0.00305 -0.00413 0.01144 0.00756 2.92046 R9 2.05963 -0.00155 0.00025 0.00167 0.00192 2.06155 R10 2.93549 0.00457 0.00029 0.02348 0.02359 2.95909 R11 2.07324 -0.00002 0.00001 0.00011 0.00012 2.07336 R12 2.06926 0.00051 -0.00016 0.00019 0.00002 2.06929 R13 2.07719 0.00048 0.00037 0.00372 0.00409 2.08128 R14 2.06721 0.00053 -0.00066 -0.00245 -0.00312 2.06410 R15 2.01504 0.00090 -0.00051 -0.00133 -0.00184 2.01320 R16 6.09110 0.00123 0.01698 0.04204 0.05905 6.15015 R17 2.91137 -0.00432 -0.00556 -0.04135 -0.04678 2.86459 R18 1.95931 0.00031 -0.00120 -0.00510 -0.00629 1.95302 R19 2.29670 0.00121 0.00059 0.00202 0.00269 2.29939 R20 2.07627 0.00130 -0.00101 -0.00311 -0.00412 2.07215 R21 5.59535 0.00111 -0.00225 -0.03993 -0.04256 5.55278 R22 2.96648 0.00286 0.00392 0.02731 0.03094 2.99742 R23 2.07283 -0.00029 0.00110 0.00425 0.00535 2.07818 R24 2.06038 -0.00004 -0.00120 -0.00367 -0.00486 2.05551 A1 1.54786 0.00026 -0.00025 -0.00108 -0.00139 1.54646 A2 1.49306 0.00086 -0.00021 0.00527 0.00508 1.49814 A3 2.13283 -0.00167 0.00554 0.01278 0.01841 2.15124 A4 2.11300 -0.00132 -0.00033 -0.00118 -0.00156 2.11144 A5 2.04951 0.00168 -0.00101 -0.00656 -0.00758 2.04192 A6 2.00459 -0.00035 -0.00111 -0.00063 -0.00204 2.00255 A7 1.56390 0.00013 0.00043 0.00246 0.00277 1.56667 A8 1.49739 0.00003 -0.00119 0.00417 0.00310 1.50049 A9 2.02157 0.00000 0.00215 0.00426 0.00651 2.02808 A10 2.09491 -0.00197 -0.00080 -0.00240 -0.00322 2.09170 A11 2.48312 -0.00041 -0.00020 0.00650 0.00574 2.48886 A12 1.58326 0.00218 -0.00036 -0.01263 -0.01266 1.57060 A13 1.58391 0.00033 -0.00039 0.00443 0.00405 1.58796 A14 2.07461 -0.00060 0.00091 -0.00078 0.00011 2.07471 A15 2.16178 0.00061 -0.00147 0.00269 0.00121 2.16298 A16 1.60685 -0.00071 -0.00018 -0.00423 -0.00441 1.60243 A17 1.98956 -0.00007 -0.00007 -0.00007 -0.00011 1.98946 A18 2.00302 0.00025 0.00061 0.00087 0.00146 2.00448 A19 1.98860 0.00070 0.00011 0.00141 0.00153 1.99012 A20 1.99286 0.00010 -0.00012 0.00422 0.00408 1.99694 A21 1.87719 -0.00025 -0.00029 -0.00202 -0.00231 1.87487 A22 1.57281 -0.00014 -0.00051 -0.00208 -0.00253 1.57028 A23 1.98166 -0.00020 -0.00085 -0.00407 -0.00493 1.97672 A24 2.02386 0.00005 0.00150 0.00417 0.00560 2.02947 A25 1.97726 -0.00002 -0.00119 -0.00197 -0.00319 1.97407 A26 2.02301 0.00044 0.00122 0.00560 0.00678 2.02978 A27 1.87650 -0.00013 -0.00022 -0.00164 -0.00182 1.87469 A28 1.59610 -0.00072 0.00090 -0.00684 -0.00602 1.59008 A29 2.28402 0.00012 0.00017 -0.00285 -0.00267 2.28135 A30 2.27757 0.00051 0.00091 0.00233 0.00318 2.28075 A31 1.01100 -0.00009 -0.00338 -0.00636 -0.00970 1.00130 A32 1.63472 0.00398 0.00064 0.01132 0.01083 1.64555 A33 2.45943 -0.00042 0.00331 0.02789 0.02620 2.48563 A34 1.67183 0.00090 -0.00082 -0.00483 -0.00627 1.66556 A35 2.46192 -0.00115 -0.00736 -0.07992 -0.08464 2.37728 A36 1.95376 -0.00143 0.00590 0.04388 0.04551 1.99926 A37 0.92054 0.00165 -0.00464 -0.01130 -0.01595 0.90459 A38 2.13431 0.00161 -0.00219 -0.00254 -0.00508 2.12923 A39 2.03036 -0.00140 0.00129 0.00058 0.00223 2.03258 A40 2.04187 -0.00036 0.00005 -0.01141 -0.01141 2.03046 A41 1.69816 -0.00081 0.00338 0.02064 0.02399 1.72215 A42 2.11851 -0.00022 0.00090 0.00197 0.00286 2.12137 A43 1.40071 0.00065 0.00072 0.01218 0.01260 1.41331 A44 1.90627 0.00073 -0.00189 0.00834 0.00687 1.91314 A45 2.19256 -0.00110 0.00527 0.00144 0.00663 2.19919 A46 0.83057 0.00011 0.00234 0.01848 0.02099 0.85156 A47 2.27638 -0.00037 -0.00636 -0.01145 -0.01783 2.25855 A48 1.90553 0.00011 -0.00155 -0.00271 -0.00443 1.90110 A49 1.80448 0.00159 0.00114 0.01126 0.01247 1.81695 A50 1.98147 -0.00037 -0.00127 -0.01544 -0.01653 1.96494 D1 2.33109 -0.00163 0.00087 -0.00349 -0.00263 2.32846 D2 0.23401 0.00036 0.00165 -0.00065 0.00099 0.23500 D3 -1.31507 -0.00208 0.00279 0.01175 0.01416 -1.30091 D4 0.21401 -0.00021 0.00116 -0.00203 -0.00083 0.21318 D5 -1.88306 0.00178 0.00194 0.00081 0.00279 -1.88028 D6 2.85104 -0.00066 0.00308 0.01321 0.01596 2.86700 D7 -1.82262 0.00002 0.00141 -0.00771 -0.00625 -1.82887 D8 2.36349 0.00202 0.00218 -0.00487 -0.00264 2.36085 D9 0.81440 -0.00042 0.00332 0.00753 0.01053 0.82494 D10 -0.23943 -0.00014 -0.00207 0.00139 -0.00067 -0.24009 D11 -2.50930 -0.00085 -0.00041 -0.00480 -0.00519 -2.51449 D12 1.22667 0.00114 -0.00244 0.00701 0.00457 1.23124 D13 -1.04321 0.00043 -0.00077 0.00081 0.00004 -1.04316 D14 -2.43961 0.00108 -0.00810 -0.01071 -0.01882 -2.45843 D15 1.57370 0.00037 -0.00644 -0.01690 -0.02335 1.55035 D16 -0.20798 0.00035 -0.00101 0.00361 0.00252 -0.20546 D17 1.84134 0.00075 -0.00101 0.00298 0.00192 1.84326 D18 -2.26587 0.00056 -0.00095 0.00085 -0.00015 -2.26602 D19 -1.70492 -0.00064 -0.00063 0.00151 0.00088 -1.70405 D20 0.34440 -0.00025 -0.00063 0.00088 0.00028 0.34467 D21 2.52037 -0.00044 -0.00057 -0.00125 -0.00179 2.51858 D22 1.94878 -0.00117 0.00488 0.02047 0.02534 1.97412 D23 -2.28509 -0.00077 0.00488 0.01984 0.02474 -2.26035 D24 -0.10911 -0.00097 0.00494 0.01771 0.02267 -0.08644 D25 -0.37223 0.00007 -0.00107 -0.00212 -0.00316 -0.37540 D26 -2.13817 0.00079 -0.00015 0.01720 0.01681 -2.12136 D27 0.99888 0.00123 -0.00045 0.01921 0.01859 1.01747 D28 1.49938 0.00058 0.00182 0.00043 0.00219 1.50156 D29 -0.26655 0.00130 0.00274 0.01976 0.02215 -0.24440 D30 2.87049 0.00174 0.00244 0.02176 0.02394 2.89443 D31 -2.13478 0.00018 -0.00328 -0.01622 -0.01948 -2.15427 D32 2.38247 0.00091 -0.00236 0.00311 0.00049 2.38296 D33 -0.76367 0.00135 -0.00266 0.00511 0.00227 -0.76140 D34 -0.21172 0.00037 -0.00107 0.00367 0.00254 -0.20917 D35 1.80594 0.00024 -0.00282 -0.00038 -0.00323 1.80271 D36 -2.29113 -0.00008 -0.00258 -0.00272 -0.00536 -2.29649 D37 1.27027 0.00060 -0.00214 0.01007 0.00790 1.27817 D38 -2.99526 0.00047 -0.00390 0.00602 0.00213 -2.99313 D39 -0.80914 0.00015 -0.00366 0.00368 0.00000 -0.80915 D40 -2.56222 0.00065 -0.00598 -0.01784 -0.02379 -2.58601 D41 -0.54457 0.00052 -0.00774 -0.02189 -0.02956 -0.57413 D42 1.64155 0.00021 -0.00749 -0.02423 -0.03169 1.60986 D43 -0.23502 0.00002 -0.00209 0.00219 0.00009 -0.23493 D44 2.41344 -0.00003 0.00172 -0.01042 -0.00873 2.40471 D45 -1.75530 -0.00035 -0.00197 -0.00335 -0.00523 -1.76053 D46 0.89316 -0.00040 0.00184 -0.01596 -0.01406 0.87910 D47 1.78688 -0.00014 0.00011 0.00732 0.00752 1.79439 D48 -1.84785 -0.00020 0.00392 -0.00529 -0.00131 -1.84916 D49 -0.34162 -0.00033 0.00046 0.00133 0.00198 -0.33964 D50 1.30842 -0.00174 -0.00092 -0.01152 -0.01250 1.29591 D51 -2.66611 0.00175 0.01481 0.12901 0.14496 -2.52114 D52 1.88914 -0.00069 0.00536 0.02605 0.03140 1.92054 D53 -2.74401 -0.00211 0.00398 0.01321 0.01692 -2.72709 D54 -0.43535 0.00139 0.01971 0.15374 0.17439 -0.26096 D55 -1.83689 -0.00142 0.00200 0.00291 0.00493 -1.83196 D56 -0.18686 -0.00283 0.00061 -0.00994 -0.00955 -0.19641 D57 2.12180 0.00066 0.01634 0.13060 0.14791 2.26972 D58 0.25000 0.00028 0.00201 -0.00142 0.00058 0.25058 D59 -2.40143 0.00051 -0.00142 0.01347 0.01209 -2.38934 D60 2.45213 0.00009 0.00212 0.00265 0.00476 2.45688 D61 -0.19930 0.00032 -0.00131 0.01754 0.01627 -0.18303 D62 0.22683 -0.00043 0.00113 -0.00373 -0.00252 0.22431 D63 -1.79477 -0.00014 0.00259 0.00220 0.00481 -1.78997 D64 2.30699 -0.00033 0.00289 0.00142 0.00436 2.31135 D65 -1.82331 -0.00017 0.00128 -0.00184 -0.00052 -1.82384 D66 2.43827 0.00012 0.00274 0.00409 0.00680 2.44507 D67 0.25684 -0.00007 0.00304 0.00331 0.00636 0.26320 D68 2.29337 -0.00049 0.00169 -0.00378 -0.00206 2.29131 D69 0.27176 -0.00020 0.00315 0.00214 0.00526 0.27703 D70 -1.90966 -0.00039 0.00345 0.00136 0.00482 -1.90484 D71 0.43362 -0.00005 0.00053 0.00167 0.00198 0.43560 D72 2.37886 0.00265 -0.00343 0.00265 -0.00111 2.37776 D73 -1.62016 0.00152 0.00032 0.01439 0.01440 -1.60576 D74 -1.14943 -0.00418 -0.00039 -0.01415 -0.01401 -1.16343 D75 0.79582 -0.00148 -0.00435 -0.01318 -0.01709 0.77873 D76 3.07998 -0.00261 -0.00060 -0.00143 -0.00158 3.07839 D77 2.75483 -0.00117 -0.00081 0.01603 0.01562 2.77045 D78 -1.58311 0.00153 -0.00477 0.01700 0.01254 -1.57057 D79 0.70105 0.00040 -0.00102 0.02875 0.02805 0.72909 D80 -1.29613 -0.00028 0.00008 0.00458 0.00501 -1.29112 D81 -0.28198 -0.00004 -0.00327 -0.00097 -0.00409 -0.28606 D82 2.37243 -0.00216 -0.00903 -0.07946 -0.08933 2.28310 D83 0.61536 0.00335 -0.00018 -0.00883 -0.00928 0.60608 D84 -0.45270 0.00114 0.00595 0.01042 0.01600 -0.43670 D85 -2.52146 0.00289 0.00014 -0.01093 -0.01115 -2.53261 D86 0.44128 -0.00115 -0.00919 -0.00717 -0.01629 0.42499 D87 1.90468 0.00022 -0.01505 0.00225 -0.01251 1.89217 D88 -2.87563 0.00007 -0.00847 0.00508 -0.00345 -2.87908 D89 0.13466 0.00028 0.00790 0.00580 0.01388 0.14854 D90 -0.75555 -0.00008 0.00655 -0.01514 -0.00841 -0.76396 D91 -2.87003 -0.00058 0.00816 -0.00201 0.00621 -2.86382 Item Value Threshold Converged? Maximum Force 0.004567 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.082743 0.001800 NO RMS Displacement 0.013334 0.001200 NO Predicted change in Energy=-7.121828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.771822 -0.335156 -0.267923 2 6 0 -4.186655 0.400618 1.087851 3 6 0 -4.051337 0.737430 -1.115232 4 6 0 -6.168315 -0.069724 0.326892 5 6 0 -5.557463 0.322451 1.714350 6 6 0 -3.823051 1.612370 0.138067 7 6 0 -2.804338 0.202344 1.363602 8 6 0 -4.499577 -1.757060 -0.605862 9 8 0 -3.955340 -2.079937 -1.645154 10 8 0 -2.334819 1.137101 0.266491 11 6 0 -2.535127 0.443543 -1.145875 12 1 0 -6.715892 0.743308 -0.165992 13 1 0 -6.830256 -0.941602 0.353917 14 1 0 -5.646633 -0.476452 2.467220 15 1 0 -5.935435 1.241836 2.167039 16 1 0 -4.528398 1.095010 -2.028837 17 1 0 -3.929098 2.662833 0.280290 18 1 0 -2.199724 -0.601755 -1.080704 19 1 0 -1.923544 1.037097 -1.821757 20 1 0 -2.133377 0.080435 2.140169 21 1 0 -4.813102 -2.503629 0.133550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.649820 0.000000 3 C 1.545145 2.232785 0.000000 4 C 1.540926 2.174226 2.685669 0.000000 5 C 2.231387 1.509213 3.232206 1.565881 0.000000 6 C 2.204053 1.581973 1.545442 2.892293 2.675209 7 C 2.611853 1.423430 2.825941 3.530599 2.777975 8 C 1.486651 2.760825 2.585123 2.549867 3.290421 9 O 2.368051 3.698104 2.868378 3.581505 4.429958 10 O 2.896916 2.155536 2.239493 4.019424 3.625656 11 C 2.525861 2.778294 1.544734 3.953801 4.162939 12 H 2.225508 2.843695 2.828594 1.097177 2.248281 13 H 2.234192 3.054315 3.563697 1.095019 2.251358 14 H 2.875112 2.191677 4.105173 2.240220 1.101368 15 H 3.125691 2.220479 3.818056 2.271688 1.092273 16 H 2.281545 3.211341 1.090928 3.097643 3.958190 17 H 3.162066 2.415804 2.381092 3.533148 3.191471 18 H 2.710604 3.107294 2.285407 4.244302 4.465523 19 H 3.522806 3.740668 2.261964 4.884653 5.120560 20 H 3.596250 2.329343 3.835081 4.426200 3.458939 21 H 2.205710 3.120540 3.555869 2.792467 3.322608 6 7 8 9 10 6 C 0.000000 7 C 2.127883 0.000000 8 C 3.516273 3.254518 0.000000 9 O 4.102500 3.947939 1.216787 0.000000 10 O 1.567548 1.515874 3.717976 4.077967 0.000000 11 C 2.161807 2.535376 2.998889 2.938407 1.586167 12 H 3.035828 4.234685 3.370071 4.216548 4.419945 13 H 3.951284 4.305356 2.649191 3.682014 4.953544 14 H 3.621268 3.123680 3.521296 4.726865 4.291255 15 H 2.952319 3.395560 4.329440 5.430264 4.072774 16 H 2.336802 3.908693 3.187475 3.248984 3.175230 17 H 1.065339 2.914216 4.543805 5.118778 2.206756 18 H 3.003821 2.643249 2.617161 2.363433 2.203816 19 H 2.789261 3.408684 3.990196 3.724954 2.130711 20 H 3.034837 1.033492 4.063985 4.723921 2.160507 21 H 4.233398 3.587541 1.096536 2.019668 4.406186 11 12 13 14 15 11 C 0.000000 12 H 4.304512 0.000000 13 H 4.755642 1.767005 0.000000 14 H 4.856163 3.092723 2.466451 0.000000 15 H 4.814018 2.510115 2.975822 1.768058 0.000000 16 H 2.275337 2.894653 3.888940 4.892287 4.427944 17 H 2.983680 3.413205 4.627536 4.193769 3.099104 18 H 1.099724 4.800174 4.859574 4.948196 5.282254 19 H 1.087730 5.078826 5.720544 5.877716 5.661068 20 H 3.330366 5.172739 5.127955 3.572122 3.975578 21 H 3.938518 3.775306 2.560741 3.201599 4.407178 16 17 18 19 20 16 H 0.000000 17 H 2.854697 0.000000 18 H 3.033264 3.937077 0.000000 19 H 2.613713 3.329244 1.819690 0.000000 20 H 4.913867 3.654113 3.292993 4.081187 0.000000 21 H 4.207990 5.243598 3.452721 4.970866 4.229046 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800991 0.145459 0.240943 2 6 0 0.112590 -1.056431 -0.424441 3 6 0 0.399622 0.506468 1.144089 4 6 0 -1.783089 -0.973917 0.637091 5 6 0 -1.046655 -2.011312 -0.275849 6 6 0 1.101339 -0.823734 0.788352 7 6 0 1.128963 -0.644246 -1.331768 8 6 0 -1.402393 1.247917 -0.554692 9 8 0 -1.152906 2.417066 -0.327938 10 8 0 2.043067 -0.114464 -0.244746 11 6 0 1.467621 1.253563 0.314975 12 1 0 -1.764767 -1.226176 1.704718 13 1 0 -2.826692 -0.789186 0.361713 14 1 0 -1.574583 -2.205125 -1.222812 15 1 0 -0.820770 -2.979505 0.176520 16 1 0 0.209144 0.840415 2.165030 17 1 0 1.622394 -1.520131 1.403558 18 1 0 1.138494 1.874694 -0.530757 19 1 0 2.304146 1.691986 0.854575 20 1 0 1.612703 -0.923117 -2.201441 21 1 0 -2.083393 0.952725 -1.361843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5723770 1.4640802 0.9964643 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 364.5767228289 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.001547 0.002543 -0.020024 Ang= 2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.106519202115 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 1.0030 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 -0.001397722 0.000406729 -0.003673559 2 6 -0.000351228 -0.001930443 0.000686036 3 6 -0.001172942 -0.000091928 -0.004251506 4 6 -0.000962424 0.001806250 0.002903286 5 6 -0.002342623 -0.003705211 -0.000942096 6 6 -0.002476419 -0.000056181 0.000407475 7 6 0.000059416 0.011399660 0.000183653 8 6 0.002440156 0.001442327 -0.002639750 9 8 -0.000036846 -0.002024878 0.001463760 10 8 0.005330567 -0.005717998 0.001723988 11 6 0.001300917 -0.000507633 0.001705703 12 1 0.000209209 -0.000120436 0.000535500 13 1 0.000324291 -0.000172059 0.000253218 14 1 -0.000273737 0.000822635 -0.000215338 15 1 -0.000063224 0.000986670 -0.000601700 16 1 0.000863714 -0.000682533 0.001795990 17 1 -0.000158564 0.000933372 0.000159768 18 1 -0.002026813 0.002226735 0.000119820 19 1 -0.000596396 0.000869969 -0.000095088 20 1 0.002173085 -0.004662658 -0.000997671 21 1 -0.000842415 -0.001222390 0.001478511 ------------------------------------------------------------------- Cartesian Forces: Max 0.011399660 RMS 0.002352599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005143407 RMS 0.001021283 Search for a local minimum. Step number 23 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 DE= -9.55D-04 DEPred=-7.12D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 3.4033D+00 1.0296D+00 Trust test= 1.34D+00 RLast= 3.43D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00643 0.00726 0.01076 0.01358 Eigenvalues --- 0.01474 0.02110 0.02375 0.02591 0.02799 Eigenvalues --- 0.03272 0.03397 0.03968 0.04436 0.04988 Eigenvalues --- 0.05061 0.05123 0.05588 0.05981 0.06164 Eigenvalues --- 0.06414 0.07057 0.07647 0.08103 0.08695 Eigenvalues --- 0.09553 0.10176 0.10611 0.11188 0.12305 Eigenvalues --- 0.13682 0.14460 0.14896 0.16601 0.18661 Eigenvalues --- 0.22023 0.24407 0.26167 0.26397 0.28424 Eigenvalues --- 0.30892 0.32912 0.34194 0.35739 0.36735 Eigenvalues --- 0.36927 0.37203 0.37226 0.37234 0.37361 Eigenvalues --- 0.37695 0.38762 0.41963 0.43158 0.51488 Eigenvalues --- 0.86562 2.88377 RFO step: Lambda=-2.66070019D-03 EMin= 1.41007576D-03 Quartic linear search produced a step of 1.16720. Iteration 1 RMS(Cart)= 0.02110585 RMS(Int)= 0.02726467 Iteration 2 RMS(Cart)= 0.01371903 RMS(Int)= 0.00448134 Iteration 3 RMS(Cart)= 0.00073363 RMS(Int)= 0.00442565 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00442565 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00442565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11771 0.00045 0.00218 0.00830 0.01096 3.12867 R2 2.91990 0.00012 -0.00604 0.00069 -0.00508 2.91482 R3 2.91193 0.00190 -0.00157 0.00606 0.00442 2.91635 R4 2.80936 -0.00030 -0.00025 0.00364 0.00683 2.81619 R5 2.85200 0.00165 -0.00020 0.00472 0.00461 2.85661 R6 2.98950 0.00018 0.00313 0.00279 0.00579 2.99529 R7 2.68989 0.00514 -0.00402 -0.00131 -0.00499 2.68490 R8 2.92046 0.00145 0.00882 -0.00562 0.00447 2.92493 R9 2.06155 -0.00211 0.00224 -0.00454 -0.00230 2.05926 R10 2.95909 -0.00177 0.02754 -0.00807 0.01873 2.97782 R11 2.07336 -0.00043 0.00014 -0.00124 -0.00110 2.07227 R12 2.06929 -0.00005 0.00003 0.00008 0.00010 2.06939 R13 2.08128 -0.00072 0.00478 0.00168 0.00645 2.08773 R14 2.06410 0.00060 -0.00364 -0.00144 -0.00507 2.05902 R15 2.01320 0.00096 -0.00215 -0.00082 -0.00297 2.01023 R16 6.15015 0.00108 0.06892 0.06114 0.13030 6.28045 R17 2.86459 -0.00368 -0.05460 -0.06240 -0.11633 2.74825 R18 1.95302 0.00121 -0.00735 -0.00362 -0.01097 1.94205 R19 2.29939 -0.00145 0.00314 0.00461 0.00788 2.30727 R20 2.07215 0.00207 -0.00481 0.00350 -0.00131 2.07085 R21 5.55278 0.00161 -0.04968 0.00115 -0.05082 5.50197 R22 2.99742 -0.00115 0.03611 -0.00335 0.03106 3.02848 R23 2.07818 -0.00273 0.00625 -0.00144 0.00481 2.08298 R24 2.05551 0.00020 -0.00568 -0.00380 -0.00948 2.04603 A1 1.54646 0.00071 -0.00163 -0.00238 -0.00425 1.54222 A2 1.49814 -0.00033 0.00593 -0.00271 0.00313 1.50127 A3 2.15124 -0.00104 0.02149 0.00451 0.02629 2.17754 A4 2.11144 -0.00029 -0.00182 0.00590 0.00384 2.11528 A5 2.04192 0.00035 -0.00885 -0.00943 -0.01820 2.02373 A6 2.00255 0.00020 -0.00238 0.00517 0.00237 2.00491 A7 1.56667 -0.00036 0.00324 -0.00382 -0.00096 1.56571 A8 1.50049 -0.00049 0.00361 -0.00558 -0.00158 1.49891 A9 2.02808 0.00016 0.00760 0.01324 0.02087 2.04896 A10 2.09170 -0.00136 -0.00375 -0.00371 -0.00749 2.08421 A11 2.48886 0.00009 0.00670 0.00993 0.01369 2.50254 A12 1.57060 0.00149 -0.01478 -0.01382 -0.02656 1.54404 A13 1.58796 -0.00087 0.00473 -0.00063 0.00411 1.59207 A14 2.07471 0.00012 0.00012 0.00217 0.00227 2.07698 A15 2.16298 0.00019 0.00141 -0.00525 -0.00386 2.15913 A16 1.60243 0.00030 -0.00515 0.00135 -0.00369 1.59874 A17 1.98946 -0.00023 -0.00012 0.00234 0.00233 1.99179 A18 2.00448 0.00013 0.00170 -0.00048 0.00106 2.00554 A19 1.99012 0.00017 0.00178 -0.00103 0.00071 1.99083 A20 1.99694 -0.00063 0.00477 -0.00080 0.00394 2.00088 A21 1.87487 0.00023 -0.00270 -0.00105 -0.00374 1.87114 A22 1.57028 0.00047 -0.00295 0.00312 0.00042 1.57070 A23 1.97672 -0.00003 -0.00576 0.00315 -0.00256 1.97417 A24 2.02947 -0.00024 0.00654 -0.00394 0.00235 2.03182 A25 1.97407 0.00003 -0.00372 0.00351 -0.00040 1.97367 A26 2.02978 -0.00045 0.00791 -0.00481 0.00309 2.03287 A27 1.87469 0.00022 -0.00212 -0.00038 -0.00242 1.87227 A28 1.59008 0.00037 -0.00703 0.00158 -0.00578 1.58430 A29 2.28135 -0.00012 -0.00312 0.00112 -0.00185 2.27950 A30 2.28075 -0.00008 0.00371 0.00763 0.01131 2.29206 A31 1.00130 -0.00062 -0.01133 -0.01436 -0.02487 0.97643 A32 1.64555 0.00257 0.01264 0.02685 0.03050 1.67605 A33 2.48563 0.00055 0.03058 0.04736 0.04121 2.52684 A34 1.66556 0.00104 -0.00732 -0.00196 -0.01360 1.65196 A35 2.37728 -0.00094 -0.09879 -0.13119 -0.21328 2.16400 A36 1.99926 -0.00165 0.05312 0.04396 0.06211 2.06138 A37 0.90459 0.00140 -0.01862 -0.01003 -0.02858 0.87601 A38 2.12923 0.00069 -0.00593 0.00479 -0.00342 2.12581 A39 2.03258 -0.00065 0.00260 -0.00615 -0.00186 2.03072 A40 2.03046 -0.00027 -0.01331 -0.02001 -0.03219 1.99828 A41 1.72215 -0.00059 0.02800 0.01528 0.04254 1.76469 A42 2.12137 -0.00003 0.00334 0.00133 0.00518 2.12655 A43 1.41331 -0.00014 0.01471 0.00658 0.01924 1.43256 A44 1.91314 -0.00026 0.00802 0.01719 0.02831 1.94145 A45 2.19919 0.00029 0.00773 -0.00140 0.00613 2.20531 A46 0.85156 -0.00162 0.02449 -0.02061 0.00422 0.85577 A47 2.25855 -0.00016 -0.02082 -0.01176 -0.03268 2.22586 A48 1.90110 0.00014 -0.00517 -0.00573 -0.01179 1.88931 A49 1.81695 -0.00024 0.01456 0.00759 0.02181 1.83876 A50 1.96494 0.00105 -0.01929 -0.01292 -0.03213 1.93280 D1 2.32846 -0.00069 -0.00307 0.01034 0.00724 2.33570 D2 0.23500 0.00062 0.00115 0.01349 0.01460 0.24960 D3 -1.30091 -0.00079 0.01653 0.03287 0.04730 -1.25362 D4 0.21318 -0.00035 -0.00097 0.00398 0.00319 0.21637 D5 -1.88028 0.00096 0.00325 0.00713 0.01055 -1.86973 D6 2.86700 -0.00045 0.01863 0.02650 0.04324 2.91024 D7 -1.82887 -0.00010 -0.00730 -0.00159 -0.00907 -1.83795 D8 2.36085 0.00121 -0.00308 0.00156 -0.00171 2.35914 D9 0.82494 -0.00020 0.01230 0.02094 0.03098 0.85592 D10 -0.24009 -0.00052 -0.00078 -0.01440 -0.01503 -0.25512 D11 -2.51449 -0.00018 -0.00606 -0.00846 -0.01439 -2.52888 D12 1.23124 -0.00045 0.00533 -0.01950 -0.01427 1.21696 D13 -1.04316 -0.00011 0.00005 -0.01356 -0.01364 -1.05680 D14 -2.45843 0.00014 -0.02197 -0.01488 -0.03683 -2.49527 D15 1.55035 0.00048 -0.02725 -0.00894 -0.03620 1.51415 D16 -0.20546 0.00009 0.00294 -0.00475 -0.00205 -0.20751 D17 1.84326 0.00038 0.00225 -0.00459 -0.00254 1.84072 D18 -2.26602 0.00060 -0.00017 -0.00443 -0.00483 -2.27085 D19 -1.70405 -0.00057 0.00102 0.00037 0.00146 -1.70258 D20 0.34467 -0.00029 0.00033 0.00053 0.00097 0.34565 D21 2.51858 -0.00006 -0.00209 0.00069 -0.00132 2.51726 D22 1.97412 -0.00120 0.02958 0.00014 0.02983 2.00395 D23 -2.26035 -0.00091 0.02888 0.00030 0.02934 -2.23101 D24 -0.08644 -0.00069 0.02646 0.00045 0.02705 -0.05939 D25 -0.37540 -0.00015 -0.00369 -0.00406 -0.00698 -0.38237 D26 -2.12136 0.00001 0.01962 0.03152 0.04965 -2.07171 D27 1.01747 0.00050 0.02170 0.01673 0.03764 1.05511 D28 1.50156 0.00038 0.00255 -0.01207 -0.00939 1.49218 D29 -0.24440 0.00053 0.02586 0.02351 0.04724 -0.19716 D30 2.89443 0.00102 0.02794 0.00872 0.03523 2.92966 D31 -2.15427 0.00077 -0.02274 -0.00713 -0.02952 -2.18378 D32 2.38296 0.00093 0.00057 0.02844 0.02710 2.41006 D33 -0.76140 0.00142 0.00265 0.01365 0.01509 -0.74631 D34 -0.20917 0.00008 0.00297 -0.00488 -0.00214 -0.21132 D35 1.80271 0.00033 -0.00377 0.00112 -0.00291 1.79980 D36 -2.29649 0.00040 -0.00626 -0.00001 -0.00660 -2.30309 D37 1.27817 -0.00062 0.00922 -0.01333 -0.00411 1.27405 D38 -2.99313 -0.00037 0.00249 -0.00733 -0.00488 -2.99801 D39 -0.80915 -0.00030 0.00000 -0.00846 -0.00857 -0.81772 D40 -2.58601 0.00031 -0.02777 -0.03940 -0.06662 -2.65263 D41 -0.57413 0.00055 -0.03450 -0.03340 -0.06738 -0.64151 D42 1.60986 0.00063 -0.03699 -0.03453 -0.07108 1.53878 D43 -0.23493 -0.00052 0.00011 -0.01400 -0.01371 -0.24864 D44 2.40471 -0.00020 -0.01019 0.00656 -0.00369 2.40102 D45 -1.76053 0.00005 -0.00611 -0.00671 -0.01242 -1.77296 D46 0.87910 0.00037 -0.01641 0.01384 -0.00240 0.87670 D47 1.79439 -0.00046 0.00877 0.00056 0.00963 1.80402 D48 -1.84916 -0.00015 -0.00153 0.02112 0.01965 -1.82951 D49 -0.33964 -0.00022 0.00231 -0.00598 -0.00278 -0.34242 D50 1.29591 -0.00064 -0.01459 -0.02589 -0.04054 1.25537 D51 -2.52114 0.00196 0.16920 0.22003 0.39375 -2.12739 D52 1.92054 -0.00059 0.03665 0.02978 0.06639 1.98693 D53 -2.72709 -0.00101 0.01975 0.00988 0.02863 -2.69846 D54 -0.26096 0.00159 0.20354 0.25580 0.46292 0.20196 D55 -1.83196 -0.00040 0.00575 0.00758 0.01369 -1.81828 D56 -0.19641 -0.00082 -0.01115 -0.01232 -0.02407 -0.22048 D57 2.26972 0.00178 0.17265 0.23360 0.41022 2.67993 D58 0.25058 0.00057 0.00067 0.01549 0.01609 0.26666 D59 -2.38934 0.00027 0.01411 -0.00199 0.01223 -2.37711 D60 2.45688 0.00009 0.00555 0.01507 0.02054 2.47742 D61 -0.18303 -0.00021 0.01899 -0.00240 0.01669 -0.16635 D62 0.22431 -0.00020 -0.00294 0.00538 0.00274 0.22705 D63 -1.78997 -0.00040 0.00561 -0.00028 0.00545 -1.78452 D64 2.31135 -0.00034 0.00509 0.00127 0.00656 2.31791 D65 -1.82384 -0.00014 -0.00061 0.00232 0.00183 -1.82200 D66 2.44507 -0.00034 0.00794 -0.00335 0.00454 2.44961 D67 0.26320 -0.00028 0.00742 -0.00180 0.00566 0.26886 D68 2.29131 -0.00008 -0.00241 0.00533 0.00307 2.29437 D69 0.27703 -0.00027 0.00614 -0.00033 0.00578 0.28280 D70 -1.90484 -0.00022 0.00563 0.00122 0.00689 -1.89795 D71 0.43560 -0.00015 0.00231 0.00916 0.01014 0.44574 D72 2.37776 0.00123 -0.00129 0.02611 0.02222 2.39998 D73 -1.60576 0.00055 0.01681 0.02711 0.04151 -1.56425 D74 -1.16343 -0.00249 -0.01635 -0.02294 -0.03393 -1.19737 D75 0.77873 -0.00111 -0.01995 -0.00599 -0.02185 0.75687 D76 3.07839 -0.00180 -0.00185 -0.00498 -0.00257 3.07582 D77 2.77045 0.00003 0.01823 0.05107 0.06952 2.83997 D78 -1.57057 0.00141 0.01464 0.06802 0.08160 -1.48897 D79 0.72909 0.00072 0.03273 0.06902 0.10088 0.82998 D80 -1.29112 0.00190 0.00585 0.03002 0.03587 -1.25525 D81 -0.28606 0.00147 -0.00477 0.01728 0.01160 -0.27447 D82 2.28310 -0.00028 -0.10427 -0.13087 -0.23995 2.04315 D83 0.60608 0.00233 -0.01083 -0.01963 -0.03298 0.57310 D84 -0.43670 0.00063 0.01868 0.00008 0.01576 -0.42093 D85 -2.53261 0.00181 -0.01301 -0.00408 -0.02030 -2.55291 D86 0.42499 0.00102 -0.01901 0.03228 0.01499 0.43998 D87 1.89217 -0.00037 -0.01460 0.00774 -0.00588 1.88630 D88 -2.87908 0.00002 -0.00403 -0.01995 -0.02268 -2.90176 D89 0.14854 -0.00189 0.01620 -0.02931 -0.01253 0.13601 D90 -0.76396 0.00007 -0.00981 -0.00014 -0.00908 -0.77304 D91 -2.86382 -0.00109 0.00725 0.01361 0.02246 -2.84135 Item Value Threshold Converged? Maximum Force 0.005143 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.204017 0.001800 NO RMS Displacement 0.028744 0.001200 NO Predicted change in Energy=-1.947731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.769368 -0.338963 -0.255306 2 6 0 -4.186307 0.416517 1.097605 3 6 0 -4.044524 0.723333 -1.106949 4 6 0 -6.171653 -0.072460 0.331409 5 6 0 -5.559458 0.336560 1.724623 6 6 0 -3.839915 1.626068 0.133581 7 6 0 -2.798206 0.287209 1.371637 8 6 0 -4.501074 -1.759399 -0.617607 9 8 0 -3.921092 -2.061913 -1.648549 10 8 0 -2.348249 1.152708 0.292990 11 6 0 -2.541398 0.449832 -1.134246 12 1 0 -6.721253 0.733494 -0.169493 13 1 0 -6.832476 -0.945152 0.361564 14 1 0 -5.643127 -0.460312 2.485240 15 1 0 -5.941736 1.253130 2.172917 16 1 0 -4.507197 1.063802 -2.032957 17 1 0 -3.961056 2.674447 0.267087 18 1 0 -2.196035 -0.593895 -1.054567 19 1 0 -1.914830 1.010006 -1.816805 20 1 0 -2.104377 -0.027526 2.061339 21 1 0 -4.839974 -2.516426 0.098586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.655620 0.000000 3 C 1.542455 2.230313 0.000000 4 C 1.543264 2.183519 2.688278 0.000000 5 C 2.236223 1.511651 3.234566 1.575794 0.000000 6 C 2.208272 1.585037 1.547809 2.891563 2.674149 7 C 2.631447 1.420788 2.808363 3.548462 2.784160 8 C 1.490262 2.788484 2.571352 2.556801 3.316514 9 O 2.372605 3.708682 2.840099 3.597664 4.451428 10 O 2.896123 2.137250 2.240880 4.015088 3.609367 11 C 2.521623 2.772723 1.528050 3.949644 4.158684 12 H 2.228763 2.851660 2.836160 1.096596 2.257211 13 H 2.237053 3.065634 3.565536 1.095074 2.263027 14 H 2.879022 2.194695 4.106138 2.251390 1.104782 15 H 3.131369 2.222104 3.825914 2.280614 1.089589 16 H 2.279589 3.212844 1.089713 3.106724 3.969325 17 H 3.163369 2.416349 2.387842 3.526524 3.185124 18 H 2.706631 3.100638 2.270407 4.242448 4.461195 19 H 3.522270 3.742408 2.263112 4.889489 5.126261 20 H 3.544858 2.336748 3.790253 4.420115 3.490490 21 H 2.207163 3.166619 3.547125 2.792946 3.361724 6 7 8 9 10 6 C 0.000000 7 C 2.100115 0.000000 8 C 3.530270 3.323471 0.000000 9 O 4.096802 3.987578 1.220957 0.000000 10 O 1.573069 1.454314 3.734194 4.071510 0.000000 11 C 2.162652 2.524252 2.997991 2.911517 1.602605 12 H 3.031609 4.238461 3.368163 4.224075 4.417328 13 H 3.952034 4.337545 2.656541 3.709969 4.951162 14 H 3.624204 3.145230 3.552404 4.755917 4.273641 15 H 2.952224 3.384795 4.351766 5.447579 4.056767 16 H 2.335657 3.887803 3.158119 3.203339 3.174742 17 H 1.063765 2.875962 4.553383 5.109243 2.217545 18 H 3.007037 2.650551 2.619644 2.341733 2.211267 19 H 2.808824 3.386584 3.974461 3.672885 2.158576 20 H 3.076153 1.027689 3.990024 4.604613 2.139973 21 H 4.261643 3.694570 1.095845 2.025687 4.439485 11 12 13 14 15 11 C 0.000000 12 H 4.299116 0.000000 13 H 4.753607 1.764156 0.000000 14 H 4.852809 3.104051 2.481858 0.000000 15 H 4.810916 2.522806 2.984436 1.767086 0.000000 16 H 2.246999 2.912669 3.895709 4.901771 4.447822 17 H 2.987988 3.402438 4.621198 4.192407 3.094418 18 H 1.102266 4.798220 4.860596 4.942724 5.278108 19 H 1.082714 5.088398 5.722864 5.879594 5.673884 20 H 3.260463 5.183754 5.107464 3.590230 4.046956 21 H 3.949939 3.764712 2.551102 3.250966 4.441428 16 17 18 19 20 16 H 0.000000 17 H 2.860533 0.000000 18 H 3.007769 3.942604 0.000000 19 H 2.601920 3.361549 1.797938 0.000000 20 H 4.871119 3.737279 3.168288 4.019005 0.000000 21 H 4.179982 5.267452 3.466453 4.965976 4.186946 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816871 0.086868 0.224939 2 6 0 0.194629 -1.050585 -0.426328 3 6 0 0.348403 0.542451 1.127020 4 6 0 -1.719416 -1.099879 0.623319 5 6 0 -0.894505 -2.089201 -0.284365 6 6 0 1.144553 -0.745309 0.805254 7 6 0 1.226970 -0.591042 -1.287565 8 6 0 -1.499504 1.160769 -0.550709 9 8 0 -1.296132 2.343859 -0.327832 10 8 0 2.040161 0.011651 -0.243290 11 6 0 1.363101 1.350733 0.319552 12 1 0 -1.691833 -1.344936 1.691827 13 1 0 -2.772470 -0.993046 0.342516 14 1 0 -1.398174 -2.322742 -1.239519 15 1 0 -0.604583 -3.036790 0.168651 16 1 0 0.131233 0.882111 2.139414 17 1 0 1.700083 -1.402421 1.430703 18 1 0 1.001142 1.941244 -0.537930 19 1 0 2.154603 1.875398 0.839668 20 1 0 1.626354 -0.662210 -2.231797 21 1 0 -2.182754 0.830489 -1.341254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5765618 1.4644431 0.9913760 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 364.6686893347 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999396 0.000025 0.003612 -0.034570 Ang= 3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.104491621867 A.U. after 17 cycles NFock= 16 Conv=0.90D-08 -V/T= 1.0029 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 -0.001275026 -0.002984719 -0.004207057 2 6 -0.010423941 -0.001026750 0.000912144 3 6 -0.005490254 0.005501236 -0.006235559 4 6 0.003664258 0.002627009 0.006829010 5 6 -0.001265462 -0.007829125 -0.004621946 6 6 -0.004158854 -0.002859606 0.000287835 7 6 -0.001398108 0.006823547 0.009051741 8 6 0.005892808 0.003095121 -0.005038508 9 8 -0.004169169 -0.001066826 0.007493845 10 8 0.010258607 0.003531770 -0.006629930 11 6 0.009593064 -0.008744917 0.000775050 12 1 0.000638024 0.000200021 0.000778461 13 1 0.000999248 0.000034163 0.000879918 14 1 -0.000416172 0.001917934 -0.001867145 15 1 -0.000415080 0.001956546 -0.000732337 16 1 -0.001193784 0.000167186 0.001179591 17 1 0.000502725 0.001107163 -0.000027147 18 1 -0.002569549 0.003385928 -0.000139579 19 1 -0.001236122 0.003534962 -0.000192512 20 1 0.003451638 -0.007704572 0.000886375 21 1 -0.000988851 -0.001666071 0.000617747 ------------------------------------------------------------------- Cartesian Forces: Max 0.010423941 RMS 0.004268381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012995127 RMS 0.002513077 Search for a local minimum. Step number 24 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -2.03D-03 DEPred=-1.95D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.77D-01 DXNew= 3.4033D+00 2.6302D+00 Trust test= 1.04D+00 RLast= 8.77D-01 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00590 0.00720 0.01060 0.01353 Eigenvalues --- 0.01474 0.02146 0.02412 0.02639 0.03107 Eigenvalues --- 0.03296 0.03546 0.04219 0.04391 0.04932 Eigenvalues --- 0.05075 0.05580 0.05790 0.06004 0.06367 Eigenvalues --- 0.06426 0.07158 0.07476 0.08114 0.08805 Eigenvalues --- 0.09642 0.10398 0.10829 0.11401 0.12239 Eigenvalues --- 0.13744 0.14933 0.15024 0.16423 0.18798 Eigenvalues --- 0.21949 0.24323 0.26187 0.26830 0.28341 Eigenvalues --- 0.31171 0.32999 0.34647 0.35685 0.36761 Eigenvalues --- 0.36843 0.37202 0.37228 0.37243 0.37453 Eigenvalues --- 0.37915 0.38614 0.42382 0.43108 0.50234 Eigenvalues --- 0.89658 2.90644 RFO step: Lambda=-2.52347874D-03 EMin= 1.57807631D-03 Quartic linear search produced a step of 0.10276. Iteration 1 RMS(Cart)= 0.02783331 RMS(Int)= 0.00463170 Iteration 2 RMS(Cart)= 0.00292680 RMS(Int)= 0.00137291 Iteration 3 RMS(Cart)= 0.00003197 RMS(Int)= 0.00137258 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00137258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12867 -0.00116 0.00113 0.00782 0.00906 3.13773 R2 2.91482 0.00142 -0.00052 0.00204 0.00151 2.91633 R3 2.91635 -0.00080 0.00045 0.00084 0.00131 2.91766 R4 2.81619 -0.00157 0.00070 0.00082 0.00184 2.81803 R5 2.85661 -0.00172 0.00047 0.00130 0.00174 2.85835 R6 2.99529 0.00015 0.00059 -0.00709 -0.00644 2.98885 R7 2.68490 0.01300 -0.00051 0.01414 0.01401 2.69891 R8 2.92493 -0.00040 0.00046 0.00270 0.00339 2.92833 R9 2.05926 -0.00044 -0.00024 -0.00555 -0.00578 2.05348 R10 2.97782 -0.00560 0.00193 -0.00603 -0.00425 2.97357 R11 2.07227 -0.00053 -0.00011 -0.00061 -0.00072 2.07155 R12 2.06939 -0.00061 0.00001 0.00044 0.00045 2.06984 R13 2.08773 -0.00264 0.00066 -0.00143 -0.00077 2.08697 R14 2.05902 0.00149 -0.00052 0.00258 0.00206 2.06109 R15 2.01023 0.00103 -0.00031 0.00041 0.00011 2.01033 R16 6.28045 0.00036 0.01339 -0.06990 -0.05623 6.22422 R17 2.74825 0.00920 -0.01195 -0.02786 -0.03976 2.70850 R18 1.94205 0.00528 -0.00113 0.00707 0.00594 1.94800 R19 2.30727 -0.00725 0.00081 -0.00933 -0.00846 2.29881 R20 2.07085 0.00186 -0.00013 0.00469 0.00455 2.07540 R21 5.50197 0.00347 -0.00522 -0.03902 -0.04482 5.45715 R22 3.02848 0.00183 0.00319 0.02954 0.03220 3.06068 R23 2.08298 -0.00402 0.00049 -0.00660 -0.00611 2.07687 R24 2.04603 0.00123 -0.00097 0.00018 -0.00079 2.04524 A1 1.54222 0.00155 -0.00044 0.00446 0.00409 1.54630 A2 1.50127 -0.00139 0.00032 -0.00258 -0.00237 1.49890 A3 2.17754 -0.00248 0.00270 -0.03311 -0.03030 2.14724 A4 2.11528 -0.00310 0.00039 0.00299 0.00332 2.11860 A5 2.02373 0.00298 -0.00187 0.00976 0.00753 2.03126 A6 2.00491 0.00066 0.00024 0.00423 0.00440 2.00931 A7 1.56571 -0.00004 -0.00010 -0.00071 -0.00081 1.56490 A8 1.49891 -0.00109 -0.00016 -0.00353 -0.00379 1.49513 A9 2.04896 0.00025 0.00215 -0.01074 -0.00822 2.04074 A10 2.08421 -0.00328 -0.00077 0.00516 0.00432 2.08854 A11 2.50254 -0.00064 0.00141 0.01174 0.01237 2.51492 A12 1.54404 0.00408 -0.00273 -0.00938 -0.01151 1.53253 A13 1.59207 -0.00190 0.00042 -0.00517 -0.00485 1.58722 A14 2.07698 0.00050 0.00023 -0.00508 -0.00490 2.07208 A15 2.15913 0.00097 -0.00040 -0.00698 -0.00745 2.15168 A16 1.59874 0.00123 -0.00038 0.00433 0.00404 1.60278 A17 1.99179 -0.00073 0.00024 0.00001 0.00021 1.99200 A18 2.00554 0.00006 0.00011 -0.00452 -0.00443 2.00111 A19 1.99083 0.00019 0.00007 -0.00010 -0.00006 1.99077 A20 2.00088 -0.00163 0.00040 -0.00053 -0.00014 2.00074 A21 1.87114 0.00077 -0.00038 0.00091 0.00054 1.87168 A22 1.57070 0.00040 0.00004 0.00187 0.00190 1.57260 A23 1.97417 0.00004 -0.00026 0.00443 0.00413 1.97830 A24 2.03182 -0.00019 0.00024 -0.00949 -0.00925 2.02257 A25 1.97367 -0.00033 -0.00004 0.00794 0.00791 1.98158 A26 2.03287 -0.00042 0.00032 -0.00580 -0.00554 2.02733 A27 1.87227 0.00044 -0.00025 0.00140 0.00118 1.87344 A28 1.58430 0.00175 -0.00059 0.00956 0.00900 1.59330 A29 2.27950 -0.00095 -0.00019 -0.00303 -0.00329 2.27621 A30 2.29206 -0.00100 0.00116 0.00036 0.00139 2.29344 A31 0.97643 -0.00154 -0.00256 0.01051 0.00768 0.98411 A32 1.67605 0.00663 0.00313 0.00794 0.00826 1.68431 A33 2.52684 -0.00189 0.00423 0.00146 -0.00616 2.52068 A34 1.65196 0.00219 -0.00140 0.00357 0.00079 1.65275 A35 2.16400 -0.00113 -0.02192 -0.11894 -0.13927 2.02473 A36 2.06138 -0.00391 0.00638 0.02153 0.01682 2.07820 A37 0.87601 0.00345 -0.00294 0.02401 0.02119 0.89720 A38 2.12581 0.00315 -0.00035 0.01067 0.00994 2.13575 A39 2.03072 -0.00218 -0.00019 -0.00536 -0.00547 2.02525 A40 1.99828 -0.00008 -0.00331 -0.01567 -0.01914 1.97914 A41 1.76469 -0.00160 0.00437 0.00679 0.01123 1.77592 A42 2.12655 -0.00096 0.00053 -0.00516 -0.00438 2.12218 A43 1.43256 0.00298 0.00198 0.01050 0.01112 1.44367 A44 1.94145 -0.00318 0.00291 0.02102 0.02411 1.96556 A45 2.20531 -0.00052 0.00063 -0.04128 -0.04063 2.16469 A46 0.85577 -0.00013 0.00043 -0.02870 -0.02755 0.82822 A47 2.22586 0.00187 -0.00336 0.03106 0.02755 2.25341 A48 1.88931 0.00167 -0.00121 0.01180 0.00991 1.89922 A49 1.83876 -0.00073 0.00224 0.00902 0.01129 1.85005 A50 1.93280 0.00220 -0.00330 0.00675 0.00386 1.93667 D1 2.33570 -0.00386 0.00074 -0.00443 -0.00375 2.33195 D2 0.24960 -0.00062 0.00150 -0.00983 -0.00834 0.24126 D3 -1.25362 -0.00464 0.00486 0.00148 0.00571 -1.24791 D4 0.21637 -0.00070 0.00033 -0.00718 -0.00685 0.20952 D5 -1.86973 0.00254 0.00108 -0.01259 -0.01144 -1.88117 D6 2.91024 -0.00148 0.00444 -0.00127 0.00260 2.91284 D7 -1.83795 0.00022 -0.00093 -0.00108 -0.00237 -1.84031 D8 2.35914 0.00346 -0.00018 -0.00649 -0.00696 2.35218 D9 0.85592 -0.00056 0.00318 0.00483 0.00708 0.86301 D10 -0.25512 0.00062 -0.00154 0.01101 0.00946 -0.24566 D11 -2.52888 0.00058 -0.00148 0.02610 0.02463 -2.50426 D12 1.21696 0.00021 -0.00147 0.01045 0.00889 1.22586 D13 -1.05680 0.00017 -0.00140 0.02553 0.02406 -1.03274 D14 -2.49527 0.00154 -0.00379 0.04354 0.03975 -2.45552 D15 1.51415 0.00150 -0.00372 0.05862 0.05492 1.56907 D16 -0.20751 0.00040 -0.00021 0.00633 0.00612 -0.20139 D17 1.84072 0.00105 -0.00026 0.00847 0.00821 1.84892 D18 -2.27085 0.00156 -0.00050 0.00586 0.00534 -2.26551 D19 -1.70258 -0.00093 0.00015 0.00302 0.00316 -1.69942 D20 0.34565 -0.00027 0.00010 0.00516 0.00524 0.35089 D21 2.51726 0.00023 -0.00014 0.00255 0.00238 2.51965 D22 2.00395 -0.00297 0.00307 -0.03142 -0.02829 1.97565 D23 -2.23101 -0.00231 0.00301 -0.02928 -0.02621 -2.25722 D24 -0.05939 -0.00180 0.00278 -0.03189 -0.02907 -0.08846 D25 -0.38237 -0.00052 -0.00072 -0.00247 -0.00292 -0.38530 D26 -2.07171 0.00020 0.00510 0.01509 0.01986 -2.05185 D27 1.05511 0.00127 0.00387 0.02684 0.03034 1.08545 D28 1.49218 0.00250 -0.00096 -0.01165 -0.01260 1.47957 D29 -0.19716 0.00321 0.00485 0.00590 0.01018 -0.18698 D30 2.92966 0.00429 0.00362 0.01766 0.02066 2.95032 D31 -2.18378 0.00243 -0.00303 0.01876 0.01587 -2.16792 D32 2.41006 0.00315 0.00279 0.03632 0.03865 2.44871 D33 -0.74631 0.00422 0.00155 0.04808 0.04913 -0.69717 D34 -0.21132 0.00036 -0.00022 0.00655 0.00633 -0.20499 D35 1.79980 0.00019 -0.00030 0.01710 0.01685 1.81665 D36 -2.30309 0.00068 -0.00068 0.01487 0.01421 -2.28888 D37 1.27405 -0.00073 -0.00042 0.00181 0.00127 1.27533 D38 -2.99801 -0.00091 -0.00050 0.01236 0.01179 -2.98622 D39 -0.81772 -0.00042 -0.00088 0.01013 0.00916 -0.80856 D40 -2.65263 0.00088 -0.00685 0.01419 0.00731 -2.64532 D41 -0.64151 0.00070 -0.00692 0.02474 0.01783 -0.62368 D42 1.53878 0.00119 -0.00730 0.02251 0.01520 1.55398 D43 -0.24864 0.00044 -0.00141 0.00979 0.00840 -0.24024 D44 2.40102 0.00002 -0.00038 0.02319 0.02268 2.42370 D45 -1.77296 0.00078 -0.00128 0.01312 0.01193 -1.76103 D46 0.87670 0.00036 -0.00025 0.02653 0.02621 0.90291 D47 1.80402 0.00039 0.00099 0.00012 0.00157 1.80560 D48 -1.82951 -0.00004 0.00202 0.01353 0.01585 -1.81365 D49 -0.34242 -0.00059 -0.00029 -0.01123 -0.01123 -0.35365 D50 1.25537 -0.00255 -0.00417 -0.01134 -0.01508 1.24030 D51 -2.12739 0.00270 0.04046 0.18687 0.22723 -1.90016 D52 1.98693 -0.00138 0.00682 -0.01491 -0.00802 1.97891 D53 -2.69846 -0.00333 0.00294 -0.01503 -0.01186 -2.71032 D54 0.20196 0.00192 0.04757 0.18318 0.23044 0.43240 D55 -1.81828 -0.00148 0.00141 -0.00315 -0.00168 -1.81996 D56 -0.22048 -0.00343 -0.00247 -0.00326 -0.00553 -0.22601 D57 2.67993 0.00182 0.04215 0.19495 0.23678 2.91671 D58 0.26666 -0.00075 0.00165 -0.01014 -0.00851 0.25816 D59 -2.37711 -0.00035 0.00126 -0.02215 -0.02087 -2.39798 D60 2.47742 -0.00119 0.00211 -0.02483 -0.02273 2.45470 D61 -0.16635 -0.00080 0.00171 -0.03684 -0.03509 -0.20144 D62 0.22705 -0.00040 0.00028 -0.00652 -0.00624 0.22081 D63 -1.78452 -0.00057 0.00056 -0.01390 -0.01336 -1.79788 D64 2.31791 -0.00052 0.00067 -0.01803 -0.01736 2.30055 D65 -1.82200 -0.00027 0.00019 -0.00874 -0.00856 -1.83056 D66 2.44961 -0.00044 0.00047 -0.01612 -0.01568 2.43394 D67 0.26886 -0.00039 0.00058 -0.02026 -0.01968 0.24918 D68 2.29437 -0.00013 0.00032 -0.00947 -0.00914 2.28523 D69 0.28280 -0.00029 0.00059 -0.01685 -0.01626 0.26655 D70 -1.89795 -0.00024 0.00071 -0.02099 -0.02026 -1.91821 D71 0.44574 -0.00055 0.00104 0.00920 0.00974 0.45548 D72 2.39998 0.00418 0.00228 0.03811 0.03895 2.43893 D73 -1.56425 0.00158 0.00427 0.02605 0.02909 -1.53517 D74 -1.19737 -0.00704 -0.00349 0.00167 0.00009 -1.19727 D75 0.75687 -0.00231 -0.00225 0.03058 0.02930 0.78617 D76 3.07582 -0.00491 -0.00026 0.01852 0.01944 3.09526 D77 2.83997 -0.00300 0.00714 0.04551 0.05327 2.89324 D78 -1.48897 0.00173 0.00839 0.07442 0.08247 -1.40650 D79 0.82998 -0.00086 0.01037 0.06236 0.07261 0.90259 D80 -1.25525 0.00123 0.00369 0.00429 0.00897 -1.24629 D81 -0.27447 0.00002 0.00119 0.01533 0.01697 -0.25750 D82 2.04315 -0.00205 -0.02466 -0.12164 -0.14860 1.89455 D83 0.57310 0.00588 -0.00339 -0.01394 -0.01883 0.55427 D84 -0.42093 0.00138 0.00162 -0.03694 -0.03643 -0.45736 D85 -2.55291 0.00475 -0.00209 -0.02635 -0.02988 -2.58279 D86 0.43998 -0.00333 0.00154 0.06597 0.06759 0.50757 D87 1.88630 -0.00032 -0.00060 0.10007 0.10049 1.98679 D88 -2.90176 0.00127 -0.00233 0.05779 0.05553 -2.84623 D89 0.13601 0.00154 -0.00129 -0.04698 -0.04773 0.08828 D90 -0.77304 0.00049 -0.00093 -0.02546 -0.02551 -0.79855 D91 -2.84135 -0.00250 0.00231 -0.04384 -0.04113 -2.88248 Item Value Threshold Converged? Maximum Force 0.012995 0.000450 NO RMS Force 0.002513 0.000300 NO Maximum Displacement 0.212544 0.001800 NO RMS Displacement 0.028860 0.001200 NO Predicted change in Energy=-1.688961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.770619 -0.331242 -0.258132 2 6 0 -4.196627 0.424005 1.104629 3 6 0 -4.044808 0.733206 -1.107712 4 6 0 -6.176326 -0.072559 0.325717 5 6 0 -5.576142 0.343083 1.719658 6 6 0 -3.838222 1.626384 0.141621 7 6 0 -2.800113 0.296307 1.375196 8 6 0 -4.472838 -1.755524 -0.584532 9 8 0 -3.857076 -2.080039 -1.582202 10 8 0 -2.349997 1.138527 0.306394 11 6 0 -2.542769 0.454593 -1.149049 12 1 0 -6.730862 0.727349 -0.178591 13 1 0 -6.828528 -0.952089 0.353411 14 1 0 -5.666267 -0.442565 2.490556 15 1 0 -5.959810 1.268085 2.151806 16 1 0 -4.518371 1.084763 -2.020378 17 1 0 -3.941299 2.675992 0.280962 18 1 0 -2.187400 -0.584353 -1.102390 19 1 0 -1.942853 1.038588 -1.834913 20 1 0 -2.102969 -0.140000 1.996684 21 1 0 -4.839408 -2.501452 0.133367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.660416 0.000000 3 C 1.543256 2.238996 0.000000 4 C 1.543959 2.184603 2.692090 0.000000 5 C 2.239472 1.512572 3.239013 1.573547 0.000000 6 C 2.204873 1.581630 1.549605 2.896037 2.675338 7 C 2.635236 1.428203 2.811579 3.554755 2.797710 8 C 1.491238 2.771264 2.578896 2.561795 3.306164 9 O 2.376134 3.688440 2.859149 3.612347 4.441733 10 O 2.887616 2.134892 2.244185 4.013465 3.610826 11 C 2.524794 2.795576 1.528219 3.956711 4.176514 12 H 2.229236 2.856750 2.842215 1.096216 2.254859 13 H 2.234821 3.063473 3.567100 1.095312 2.261100 14 H 2.893071 2.198086 4.118143 2.254682 1.104376 15 H 3.127271 2.217626 3.818087 2.275699 1.090680 16 H 2.274689 3.210262 1.086652 3.097155 3.956872 17 H 3.165731 2.411445 2.390303 3.542864 3.191399 18 H 2.729444 3.150351 2.277269 4.267664 4.506404 19 H 3.515528 3.754745 2.245060 4.881113 5.130253 20 H 3.498160 2.344625 3.764372 4.403285 3.517534 21 H 2.206312 3.148780 3.554529 2.779185 3.339232 6 7 8 9 10 6 C 0.000000 7 C 2.090092 0.000000 8 C 3.516722 3.293714 0.000000 9 O 4.087724 3.938324 1.216478 0.000000 10 O 1.574791 1.433275 3.698072 4.024581 0.000000 11 C 2.171893 2.542262 2.988053 2.887800 1.619643 12 H 3.046009 4.248628 3.380550 4.255608 4.426767 13 H 3.954151 4.339431 2.659797 3.721343 4.942684 14 H 3.624885 3.163036 3.550253 4.747826 4.274116 15 H 2.944547 3.395756 4.340604 5.438220 4.056240 16 H 2.330278 3.886386 3.182916 3.262710 3.180976 17 H 1.063823 2.857019 4.546422 5.108651 2.212846 18 H 3.026571 2.699892 2.619742 2.292404 2.231463 19 H 2.800823 3.404509 3.971315 3.667963 2.181960 20 H 3.093941 1.030835 3.858610 4.432727 2.133714 21 H 4.247525 3.678086 1.098253 2.021321 4.413225 11 12 13 14 15 11 C 0.000000 12 H 4.307703 0.000000 13 H 4.754353 1.764392 0.000000 14 H 4.879329 3.102645 2.485529 0.000000 15 H 4.820122 2.513497 2.986314 1.768401 0.000000 16 H 2.249295 2.900869 3.888504 4.898869 4.417971 17 H 2.989219 3.433666 4.637275 4.193235 3.091383 18 H 1.099033 4.818404 4.877977 5.003188 5.315299 19 H 1.082293 5.075954 5.711513 5.896381 5.664145 20 H 3.231502 5.186667 5.068604 3.610062 4.108770 21 H 3.956936 3.755006 2.530917 3.237137 4.420272 16 17 18 19 20 16 H 0.000000 17 H 2.856780 0.000000 18 H 3.010328 3.952174 0.000000 19 H 2.582600 3.339432 1.797312 0.000000 20 H 4.844687 3.775311 3.131907 4.011962 0.000000 21 H 4.195547 5.256835 3.497930 4.979562 4.066511 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747711 0.336943 0.248734 2 6 0 -0.157682 -1.054774 -0.438267 3 6 0 0.504814 0.378290 1.149351 4 6 0 -1.983681 -0.506839 0.628496 5 6 0 -1.522471 -1.691720 -0.298537 6 6 0 0.849604 -1.086803 0.780708 7 6 0 0.974113 -0.921602 -1.299121 8 6 0 -1.040140 1.570390 -0.536685 9 8 0 -0.457354 2.620201 -0.341556 10 8 0 1.926119 -0.621906 -0.270460 11 6 0 1.720551 0.857127 0.356792 12 1 0 -2.039248 -0.766924 1.691961 13 1 0 -2.944666 -0.059171 0.353163 14 1 0 -2.078514 -1.748616 -1.251021 15 1 0 -1.540140 -2.686590 0.148121 16 1 0 0.400454 0.726800 2.173296 17 1 0 1.186093 -1.901613 1.376173 18 1 0 1.578598 1.573795 -0.464251 19 1 0 2.625361 1.075328 0.909120 20 1 0 1.291656 -0.962600 -2.278971 21 1 0 -1.814101 1.477159 -1.310283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5607945 1.4785402 0.9978386 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 364.7669446710 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986892 -0.006196 -0.001356 0.161258 Ang= -18.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.102439428469 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0028 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 0.000637010 -0.003329931 -0.001128151 2 6 -0.009003308 -0.001712321 -0.001726410 3 6 -0.005036709 0.003275625 -0.002236028 4 6 0.004055719 0.001587174 0.005641297 5 6 0.000706481 -0.006397432 -0.004097420 6 6 -0.002606097 -0.002195453 0.000002708 7 6 -0.003221790 0.003908250 0.011820663 8 6 0.000510251 0.003468931 -0.000911448 9 8 -0.001024294 -0.001979855 0.002304863 10 8 0.010560018 0.005344438 -0.012171473 11 6 0.006755276 -0.005548211 0.000805538 12 1 0.000588084 0.000342551 0.000591831 13 1 0.000770031 0.000118483 0.000895020 14 1 -0.000414606 0.001760160 -0.002219993 15 1 -0.000559441 0.001641532 -0.000399338 16 1 -0.001255096 0.000508367 -0.000307581 17 1 -0.000000865 0.001272473 -0.000213942 18 1 -0.002888904 0.003502959 0.000889652 19 1 0.000242906 0.003205646 0.001174344 20 1 0.001670182 -0.007726111 0.000556216 21 1 -0.000484847 -0.001047273 0.000729655 ------------------------------------------------------------------- Cartesian Forces: Max 0.012171473 RMS 0.003843134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013195277 RMS 0.002187263 Search for a local minimum. Step number 25 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 DE= -2.05D-03 DEPred=-1.69D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-01 DXNew= 4.4234D+00 1.6014D+00 Trust test= 1.22D+00 RLast= 5.34D-01 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00503 0.00699 0.01063 0.01358 Eigenvalues --- 0.01520 0.02167 0.02436 0.02614 0.03164 Eigenvalues --- 0.03307 0.03565 0.04150 0.04600 0.04896 Eigenvalues --- 0.05094 0.05639 0.05726 0.06024 0.06375 Eigenvalues --- 0.06594 0.06929 0.07490 0.08104 0.08571 Eigenvalues --- 0.09701 0.10126 0.10832 0.11594 0.11816 Eigenvalues --- 0.13681 0.14727 0.15108 0.16425 0.18434 Eigenvalues --- 0.22461 0.24307 0.25880 0.26231 0.28388 Eigenvalues --- 0.31690 0.33117 0.33801 0.35262 0.36484 Eigenvalues --- 0.36839 0.37201 0.37223 0.37229 0.37361 Eigenvalues --- 0.37667 0.39334 0.40751 0.43380 0.47479 Eigenvalues --- 0.85716 2.59908 RFO step: Lambda=-2.74181949D-03 EMin= 2.40109478D-03 Quartic linear search produced a step of 1.03878. Iteration 1 RMS(Cart)= 0.04432105 RMS(Int)= 0.01408299 Iteration 2 RMS(Cart)= 0.00971773 RMS(Int)= 0.00338974 Iteration 3 RMS(Cart)= 0.00031809 RMS(Int)= 0.00337783 Iteration 4 RMS(Cart)= 0.00000214 RMS(Int)= 0.00337783 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00337783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13773 -0.00184 0.00941 0.00056 0.00992 3.14765 R2 2.91633 -0.00003 0.00157 0.00064 0.00202 2.91835 R3 2.91766 -0.00183 0.00136 -0.00242 -0.00097 2.91669 R4 2.81803 -0.00262 0.00191 -0.00584 -0.00556 2.81247 R5 2.85835 -0.00279 0.00181 -0.00742 -0.00581 2.85254 R6 2.98885 0.00012 -0.00669 -0.00467 -0.01102 2.97783 R7 2.69891 0.00937 0.01456 0.00442 0.02079 2.71970 R8 2.92833 -0.00093 0.00353 0.00262 0.00622 2.93455 R9 2.05348 0.00097 -0.00601 -0.00217 -0.00818 2.04529 R10 2.97357 -0.00524 -0.00441 -0.02243 -0.02743 2.94614 R11 2.07155 -0.00032 -0.00075 0.00051 -0.00024 2.07131 R12 2.06984 -0.00053 0.00047 0.00098 0.00144 2.07128 R13 2.08697 -0.00277 -0.00080 -0.00791 -0.00871 2.07826 R14 2.06109 0.00143 0.00214 0.00810 0.01024 2.07133 R15 2.01033 0.00123 0.00011 0.00440 0.00451 2.01485 R16 6.22422 -0.00069 -0.05841 -0.05601 -0.11315 6.11107 R17 2.70850 0.01320 -0.04130 0.04187 0.00044 2.70893 R18 1.94800 0.00473 0.00617 0.01862 0.02480 1.97279 R19 2.29881 -0.00160 -0.00879 0.00031 -0.00852 2.29029 R20 2.07540 0.00135 0.00473 0.00740 0.01212 2.08752 R21 5.45715 0.00436 -0.04656 0.04819 0.00101 5.45816 R22 3.06068 -0.00106 0.03345 -0.02269 0.00988 3.07056 R23 2.07687 -0.00421 -0.00635 -0.01674 -0.02308 2.05379 R24 2.04524 0.00112 -0.00083 0.00531 0.00448 2.04972 A1 1.54630 0.00110 0.00424 0.00091 0.00560 1.55190 A2 1.49890 -0.00109 -0.00246 -0.00824 -0.01118 1.48772 A3 2.14724 -0.00156 -0.03148 -0.01871 -0.04952 2.09771 A4 2.11860 -0.00244 0.00344 -0.00317 0.00018 2.11878 A5 2.03126 0.00252 0.00782 0.01801 0.02410 2.05536 A6 2.00931 0.00020 0.00457 -0.00259 0.00160 2.01091 A7 1.56490 -0.00005 -0.00084 0.00061 0.00002 1.56492 A8 1.49513 -0.00065 -0.00393 0.00315 -0.00153 1.49359 A9 2.04074 0.00047 -0.00854 -0.00702 -0.01344 2.02730 A10 2.08854 -0.00244 0.00449 0.00913 0.01340 2.10194 A11 2.51492 -0.00088 0.01285 -0.00527 0.00481 2.51973 A12 1.53253 0.00330 -0.01196 0.00315 -0.00687 1.52566 A13 1.58722 -0.00097 -0.00504 0.00100 -0.00469 1.58253 A14 2.07208 0.00029 -0.00509 0.00263 -0.00245 2.06963 A15 2.15168 0.00046 -0.00773 -0.00218 -0.01000 2.14168 A16 1.60278 0.00086 0.00419 0.00718 0.01181 1.61459 A17 1.99200 -0.00052 0.00022 -0.00309 -0.00310 1.98890 A18 2.00111 0.00010 -0.00460 -0.00339 -0.00803 1.99307 A19 1.99077 0.00005 -0.00007 -0.00134 -0.00170 1.98907 A20 2.00074 -0.00124 -0.00014 -0.00392 -0.00398 1.99676 A21 1.87168 0.00065 0.00056 0.00410 0.00472 1.87640 A22 1.57260 0.00040 0.00197 0.00093 0.00263 1.57523 A23 1.97830 0.00013 0.00429 0.00738 0.01154 1.98984 A24 2.02257 -0.00016 -0.00961 -0.00728 -0.01681 2.00576 A25 1.98158 -0.00048 0.00822 0.00132 0.00986 1.99144 A26 2.02733 -0.00035 -0.00575 -0.00481 -0.01097 2.01636 A27 1.87344 0.00039 0.00122 0.00229 0.00360 1.87705 A28 1.59330 0.00077 0.00935 0.00209 0.01174 1.60503 A29 2.27621 -0.00030 -0.00342 -0.00060 -0.00413 2.27208 A30 2.29344 -0.00074 0.00144 -0.00637 -0.00546 2.28798 A31 0.98411 -0.00155 0.00798 0.00755 0.01372 0.99783 A32 1.68431 0.00531 0.00858 0.00725 0.00892 1.69323 A33 2.52068 -0.00274 -0.00640 -0.03448 -0.06552 2.45515 A34 1.65275 0.00175 0.00082 0.00730 0.00536 1.65811 A35 2.02473 -0.00136 -0.14467 -0.05440 -0.20465 1.82009 A36 2.07820 -0.00257 0.01748 0.02719 0.02263 2.10083 A37 0.89720 0.00251 0.02201 0.01544 0.03812 0.93532 A38 2.13575 0.00220 0.01032 0.01254 0.02122 2.15697 A39 2.02525 -0.00204 -0.00568 -0.00314 -0.00778 2.01747 A40 1.97914 -0.00073 -0.01989 -0.00927 -0.03144 1.94769 A41 1.77592 -0.00139 0.01166 -0.00875 0.00366 1.77958 A42 2.12218 -0.00016 -0.00455 -0.00946 -0.01346 2.10871 A43 1.44367 0.00270 0.01155 -0.00058 0.00568 1.44935 A44 1.96556 -0.00295 0.02504 0.01253 0.03497 2.00053 A45 2.16469 0.00027 -0.04220 -0.03256 -0.07488 2.08981 A46 0.82822 -0.00040 -0.02862 -0.04763 -0.07398 0.75424 A47 2.25341 0.00239 0.02861 0.03931 0.06556 2.31897 A48 1.89922 0.00098 0.01030 -0.00711 -0.00051 1.89871 A49 1.85005 -0.00236 0.01173 -0.01614 -0.00406 1.84599 A50 1.93667 0.00221 0.00401 0.01940 0.02687 1.96354 D1 2.33195 -0.00294 -0.00389 -0.00480 -0.00890 2.32306 D2 0.24126 -0.00053 -0.00866 -0.01375 -0.02243 0.21882 D3 -1.24791 -0.00385 0.00593 -0.01975 -0.01553 -1.26344 D4 0.20952 -0.00045 -0.00712 -0.00212 -0.00931 0.20021 D5 -1.88117 0.00196 -0.01189 -0.01107 -0.02285 -1.90402 D6 2.91284 -0.00137 0.00270 -0.01708 -0.01595 2.89689 D7 -1.84031 0.00046 -0.00246 0.01156 0.00725 -1.83306 D8 2.35218 0.00287 -0.00723 0.00261 -0.00629 2.34589 D9 0.86301 -0.00045 0.00736 -0.00339 0.00061 0.86362 D10 -0.24566 0.00046 0.00982 0.01456 0.02421 -0.22145 D11 -2.50426 0.00046 0.02558 0.01529 0.04097 -2.46328 D12 1.22586 0.00007 0.00924 0.00572 0.01451 1.24037 D13 -1.03274 0.00007 0.02499 0.00645 0.03127 -1.00147 D14 -2.45552 0.00076 0.04129 0.02975 0.07076 -2.38475 D15 1.56907 0.00076 0.05705 0.03048 0.08752 1.65660 D16 -0.20139 0.00027 0.00636 0.00098 0.00744 -0.19395 D17 1.84892 0.00063 0.00852 0.00239 0.01084 1.85976 D18 -2.26551 0.00118 0.00555 0.00253 0.00794 -2.25757 D19 -1.69942 -0.00064 0.00328 0.00462 0.00777 -1.69165 D20 0.35089 -0.00028 0.00545 0.00603 0.01117 0.36206 D21 2.51965 0.00027 0.00248 0.00617 0.00827 2.52792 D22 1.97565 -0.00201 -0.02939 -0.02507 -0.05365 1.92200 D23 -2.25722 -0.00165 -0.02723 -0.02366 -0.05025 -2.30747 D24 -0.08846 -0.00110 -0.03020 -0.02352 -0.05315 -0.14162 D25 -0.38530 -0.00039 -0.00304 0.00041 -0.00163 -0.38692 D26 -2.05185 0.00086 0.02063 0.01400 0.03489 -2.01696 D27 1.08545 0.00083 0.03152 -0.00035 0.03068 1.11613 D28 1.47957 0.00212 -0.01309 0.00324 -0.01028 1.46929 D29 -0.18698 0.00337 0.01058 0.01683 0.02624 -0.16074 D30 2.95032 0.00334 0.02146 0.00247 0.02203 2.97234 D31 -2.16792 0.00189 0.01648 0.02507 0.04154 -2.12638 D32 2.44871 0.00313 0.04015 0.03865 0.07806 2.52677 D33 -0.69717 0.00310 0.05104 0.02430 0.07385 -0.62333 D34 -0.20499 0.00022 0.00658 0.00080 0.00750 -0.19749 D35 1.81665 -0.00009 0.01750 0.00428 0.02230 1.83895 D36 -2.28888 0.00044 0.01477 0.00780 0.02303 -2.26584 D37 1.27533 -0.00041 0.00132 0.00426 0.00494 1.28027 D38 -2.98622 -0.00073 0.01225 0.00773 0.01975 -2.96647 D39 -0.80856 -0.00019 0.00951 0.01126 0.02048 -0.78808 D40 -2.64532 0.00065 0.00759 0.02461 0.03122 -2.61409 D41 -0.62368 0.00034 0.01852 0.02809 0.04603 -0.57765 D42 1.55398 0.00087 0.01579 0.03161 0.04676 1.60074 D43 -0.24024 0.00044 0.00872 0.01384 0.02255 -0.21769 D44 2.42370 -0.00019 0.02356 0.00312 0.02611 2.44981 D45 -1.76103 0.00061 0.01239 0.01227 0.02484 -1.73618 D46 0.90291 -0.00001 0.02723 0.00156 0.02841 0.93132 D47 1.80560 0.00062 0.00163 0.00619 0.00989 1.81548 D48 -1.81365 -0.00001 0.01647 -0.00453 0.01345 -1.80020 D49 -0.35365 -0.00031 -0.01167 -0.00412 -0.01449 -0.36814 D50 1.24030 -0.00187 -0.01566 0.00061 -0.01246 1.22783 D51 -1.90016 0.00250 0.23604 0.06204 0.29132 -1.60884 D52 1.97891 -0.00109 -0.00833 -0.02995 -0.03670 1.94221 D53 -2.71032 -0.00265 -0.01232 -0.02521 -0.03468 -2.74500 D54 0.43240 0.00172 0.23938 0.03621 0.26911 0.70152 D55 -1.81996 -0.00123 -0.00175 -0.00994 -0.01057 -1.83053 D56 -0.22601 -0.00279 -0.00574 -0.00520 -0.00854 -0.23455 D57 2.91671 0.00158 0.24596 0.05622 0.29525 -3.07123 D58 0.25816 -0.00064 -0.00884 -0.01486 -0.02375 0.23440 D59 -2.39798 -0.00021 -0.02168 -0.00663 -0.02806 -2.42604 D60 2.45470 -0.00083 -0.02361 -0.01171 -0.03550 2.41920 D61 -0.20144 -0.00041 -0.03645 -0.00349 -0.03980 -0.24124 D62 0.22081 -0.00023 -0.00648 -0.00059 -0.00724 0.21357 D63 -1.79788 -0.00046 -0.01388 -0.00952 -0.02358 -1.82146 D64 2.30055 -0.00028 -0.01804 -0.00975 -0.02792 2.27262 D65 -1.83056 -0.00011 -0.00889 -0.00048 -0.00944 -1.84000 D66 2.43394 -0.00034 -0.01628 -0.00941 -0.02578 2.40816 D67 0.24918 -0.00016 -0.02044 -0.00964 -0.03012 0.21906 D68 2.28523 0.00001 -0.00950 -0.00169 -0.01116 2.27407 D69 0.26655 -0.00023 -0.01689 -0.01062 -0.02750 0.23905 D70 -1.91821 -0.00005 -0.02105 -0.01085 -0.03184 -1.95006 D71 0.45548 -0.00052 0.01012 0.00228 0.01042 0.46590 D72 2.43893 0.00312 0.04046 0.02662 0.06152 2.50045 D73 -1.53517 0.00133 0.03022 0.00147 0.02702 -1.50814 D74 -1.19727 -0.00570 0.00010 -0.00182 0.00284 -1.19443 D75 0.78617 -0.00206 0.03043 0.02252 0.05394 0.84012 D76 3.09526 -0.00384 0.02019 -0.00263 0.01945 3.11471 D77 2.89324 -0.00315 0.05533 -0.01474 0.04717 2.94041 D78 -1.40650 0.00049 0.08567 0.00959 0.09828 -1.30822 D79 0.90259 -0.00129 0.07543 -0.01556 0.06378 0.96637 D80 -1.24629 0.00129 0.00931 0.02398 0.03957 -1.20672 D81 -0.25750 0.00000 0.01763 0.03236 0.05406 -0.20343 D82 1.89455 -0.00162 -0.15436 -0.01695 -0.18204 1.71251 D83 0.55427 0.00370 -0.01956 -0.02266 -0.04557 0.50870 D84 -0.45736 0.00081 -0.03784 -0.03803 -0.07714 -0.53450 D85 -2.58279 0.00374 -0.03104 -0.00754 -0.04117 -2.62396 D86 0.50757 -0.00220 0.07021 0.07453 0.14298 0.65055 D87 1.98679 -0.00124 0.10439 0.05918 0.16819 2.15498 D88 -2.84623 -0.00042 0.05768 0.00660 0.06156 -2.78467 D89 0.08828 0.00067 -0.04958 -0.06825 -0.11541 -0.02713 D90 -0.79855 0.00060 -0.02650 -0.00993 -0.03482 -0.83337 D91 -2.88248 -0.00121 -0.04272 -0.02016 -0.06400 -2.94648 Item Value Threshold Converged? Maximum Force 0.013195 0.000450 NO RMS Force 0.002187 0.000300 NO Maximum Displacement 0.348017 0.001800 NO RMS Displacement 0.047784 0.001200 NO Predicted change in Energy=-2.420869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.769124 -0.324070 -0.268855 2 6 0 -4.209977 0.432497 1.105700 3 6 0 -4.049904 0.748143 -1.116214 4 6 0 -6.173692 -0.074441 0.320300 5 6 0 -5.593151 0.347787 1.704233 6 6 0 -3.826595 1.623044 0.147182 7 6 0 -2.804926 0.288564 1.382144 8 6 0 -4.434087 -1.751070 -0.526634 9 8 0 -3.758557 -2.122779 -1.461706 10 8 0 -2.330117 1.111842 0.308967 11 6 0 -2.552536 0.485889 -1.173908 12 1 0 -6.734919 0.718282 -0.187668 13 1 0 -6.813090 -0.964205 0.349782 14 1 0 -5.695934 -0.417971 2.486882 15 1 0 -5.978950 1.289738 2.110833 16 1 0 -4.541125 1.120264 -2.005961 17 1 0 -3.905151 2.676304 0.293047 18 1 0 -2.215211 -0.547252 -1.171940 19 1 0 -1.974640 1.109984 -1.846991 20 1 0 -2.144290 -0.324162 1.909374 21 1 0 -4.837326 -2.475327 0.203533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.665665 0.000000 3 C 1.544323 2.249923 0.000000 4 C 1.543447 2.174859 2.692710 0.000000 5 C 2.241314 1.509499 3.239879 1.559030 0.000000 6 C 2.202885 1.575798 1.552897 2.901773 2.677948 7 C 2.638028 1.439204 2.828953 3.550756 2.807392 8 C 1.488297 2.735453 2.596394 2.560196 3.274965 9 O 2.383169 3.650313 2.906276 3.633745 4.415042 10 O 2.888681 2.151783 2.262982 4.022495 3.630143 11 C 2.527532 2.818967 1.521255 3.957195 4.189046 12 H 2.226530 2.851281 2.841195 1.096092 2.240578 13 H 2.229413 3.049326 3.566017 1.096075 2.245910 14 H 2.908931 2.199779 4.129350 2.245071 1.099768 15 H 3.119450 2.207809 3.798470 2.259407 1.096100 16 H 2.270600 3.203922 1.082323 3.082870 3.933068 17 H 3.172448 2.405825 2.392650 3.565616 3.203557 18 H 2.718059 3.182239 2.246609 4.256747 4.525919 19 H 3.515134 3.764851 2.229728 4.871555 5.126964 20 H 3.410929 2.342112 3.733013 4.338617 3.519694 21 H 2.203567 3.108522 3.571067 2.750229 3.285322 6 7 8 9 10 6 C 0.000000 7 C 2.085611 0.000000 8 C 3.493955 3.233838 0.000000 9 O 4.077296 3.848567 1.211968 0.000000 10 O 1.589638 1.433506 3.649820 3.954554 0.000000 11 C 2.159080 2.576051 2.993857 2.888332 1.624871 12 H 3.064159 4.253682 3.392112 4.307380 4.450148 13 H 3.956521 4.324417 2.654603 3.735499 4.940515 14 H 3.624137 3.174519 3.528554 4.717112 4.290964 15 H 2.932516 3.407017 4.311536 5.416498 4.073371 16 H 2.323654 3.896841 3.231784 3.380230 3.201175 17 H 1.066210 2.845686 4.533573 5.111931 2.220029 18 H 3.007794 2.751308 2.605572 2.224447 2.226855 19 H 2.769421 3.433863 3.997230 3.712353 2.185068 20 H 3.118827 1.043956 3.635020 4.147899 2.158227 21 H 4.221539 3.627515 1.104669 2.015205 4.377784 11 12 13 14 15 11 C 0.000000 12 H 4.303371 0.000000 13 H 4.751497 1.767972 0.000000 14 H 4.909104 3.086062 2.472571 0.000000 15 H 4.814146 2.486194 2.979489 1.771378 0.000000 16 H 2.247049 2.877588 3.880253 4.887269 4.363950 17 H 2.963012 3.474553 4.659682 4.194562 3.086673 18 H 1.086818 4.795636 4.861068 5.051646 5.321359 19 H 1.084666 5.056385 5.704268 5.913132 5.633043 20 H 3.213950 5.153460 4.963838 3.599513 4.165318 21 H 3.985775 3.735376 2.491691 3.191176 4.372277 16 17 18 19 20 16 H 0.000000 17 H 2.848010 0.000000 18 H 2.980952 3.923442 0.000000 19 H 2.571424 3.280243 1.805547 0.000000 20 H 4.812592 3.836137 3.090194 4.024405 0.000000 21 H 4.230588 5.236054 3.533395 5.025343 3.845757 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646310 0.497554 0.295597 2 6 0 -0.415166 -0.970618 -0.456388 3 6 0 0.577703 0.199616 1.188883 4 6 0 -2.047798 -0.046967 0.644246 5 6 0 -1.889356 -1.263889 -0.317300 6 6 0 0.576076 -1.283314 0.728010 7 6 0 0.716813 -1.059199 -1.340743 8 6 0 -0.634589 1.755681 -0.499392 9 8 0 0.197032 2.626797 -0.363638 10 8 0 1.732387 -1.017383 -0.329901 11 6 0 1.876449 0.413615 0.426204 12 1 0 -2.167945 -0.324659 1.697749 13 1 0 -2.869932 0.630334 0.385908 14 1 0 -2.454606 -1.171026 -1.256107 15 1 0 -2.126765 -2.242329 0.115976 16 1 0 0.540402 0.488120 2.231379 17 1 0 0.734667 -2.186429 1.272103 18 1 0 1.905345 1.202725 -0.320551 19 1 0 2.794254 0.352190 1.000974 20 1 0 0.967628 -0.934104 -2.346371 21 1 0 -1.441339 1.854997 -1.247446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5398382 1.4941347 1.0104844 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 364.9649755509 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992827 -0.012945 -0.002828 0.118823 Ang= -13.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.100028267718 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 1.0028 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 0.002641282 -0.002028289 0.002165280 2 6 0.002074909 -0.001388372 -0.005109487 3 6 -0.006040763 0.004147589 0.004743723 4 6 0.000067221 -0.001073522 -0.000801990 5 6 0.002190230 0.000396899 0.000801221 6 6 0.000141335 0.000822082 0.002181754 7 6 -0.002017440 0.000051399 0.008747987 8 6 -0.004645495 0.000618843 0.003342824 9 8 0.002583193 -0.002289560 -0.003270343 10 8 -0.002767987 0.004528802 -0.009732844 11 6 0.007686345 -0.003775325 0.000151358 12 1 -0.000073843 0.000281934 -0.000095929 13 1 -0.000096996 0.000183593 0.000248661 14 1 -0.000137546 0.000344813 -0.000598844 15 1 -0.000329366 -0.000033775 0.000225412 16 1 -0.001964697 0.000813560 -0.002403857 17 1 -0.000126727 0.000382580 -0.000324927 18 1 0.001603350 -0.001476398 0.000163523 19 1 0.001081479 0.001405852 0.002171057 20 1 -0.001790841 -0.002587293 -0.002535291 21 1 -0.000077642 0.000674589 -0.000069290 ------------------------------------------------------------------- Cartesian Forces: Max 0.009732844 RMS 0.002846962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007225778 RMS 0.001840977 Search for a local minimum. Step number 26 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 DE= -2.41D-03 DEPred=-2.42D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 7.35D-01 DXNew= 4.4234D+00 2.2064D+00 Trust test= 9.96D-01 RLast= 7.35D-01 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 ITU= 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.00595 0.00699 0.01127 0.01378 Eigenvalues --- 0.01623 0.02221 0.02404 0.02575 0.03080 Eigenvalues --- 0.03302 0.03587 0.04166 0.04608 0.04925 Eigenvalues --- 0.05145 0.05620 0.05744 0.06056 0.06341 Eigenvalues --- 0.06621 0.06935 0.07621 0.07982 0.08195 Eigenvalues --- 0.09654 0.10017 0.10824 0.11687 0.11796 Eigenvalues --- 0.13487 0.14607 0.15019 0.16714 0.17945 Eigenvalues --- 0.22224 0.24542 0.25080 0.26239 0.28565 Eigenvalues --- 0.30999 0.33159 0.34022 0.35416 0.36615 Eigenvalues --- 0.36830 0.37146 0.37209 0.37227 0.37287 Eigenvalues --- 0.37685 0.38932 0.41076 0.44789 0.49549 Eigenvalues --- 0.87708 2.58100 RFO step: Lambda=-1.08968053D-03 EMin= 3.46235003D-03 Quartic linear search produced a step of 0.11072. Iteration 1 RMS(Cart)= 0.01340141 RMS(Int)= 0.00072616 Iteration 2 RMS(Cart)= 0.00043103 RMS(Int)= 0.00056269 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00056269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14765 -0.00137 0.00110 0.00005 0.00112 3.14877 R2 2.91835 -0.00091 0.00022 -0.00072 -0.00052 2.91782 R3 2.91669 -0.00064 -0.00011 0.00116 0.00108 2.91777 R4 2.81247 0.00141 -0.00062 -0.00618 -0.00709 2.80538 R5 2.85254 -0.00092 -0.00064 -0.00405 -0.00473 2.84781 R6 2.97783 -0.00044 -0.00122 -0.00392 -0.00510 2.97273 R7 2.71970 0.00006 0.00230 -0.01147 -0.00890 2.71080 R8 2.93455 -0.00241 0.00069 -0.00379 -0.00316 2.93139 R9 2.04529 0.00315 -0.00091 0.00317 0.00226 2.04756 R10 2.94614 0.00122 -0.00304 -0.00178 -0.00497 2.94117 R11 2.07131 0.00029 -0.00003 0.00098 0.00095 2.07227 R12 2.07128 -0.00009 0.00016 0.00010 0.00026 2.07154 R13 2.07826 -0.00065 -0.00096 -0.00275 -0.00371 2.07455 R14 2.07133 0.00017 0.00113 0.00230 0.00343 2.07476 R15 2.01485 0.00034 0.00050 0.00088 0.00138 2.01622 R16 6.11107 -0.00114 -0.01253 0.00834 -0.00397 6.10710 R17 2.70893 0.00723 0.00005 0.01465 0.01473 2.72366 R18 1.97279 -0.00090 0.00275 0.00048 0.00323 1.97602 R19 2.29029 0.00609 -0.00094 0.00060 -0.00038 2.28990 R20 2.08752 -0.00046 0.00134 -0.00030 0.00105 2.08857 R21 5.45816 0.00221 0.00011 0.01544 0.01548 5.47364 R22 3.07056 -0.00084 0.00109 -0.01724 -0.01619 3.05437 R23 2.05379 0.00190 -0.00256 -0.00127 -0.00382 2.04996 R24 2.04972 0.00004 0.00050 0.00060 0.00110 2.05082 A1 1.55190 -0.00088 0.00062 -0.00339 -0.00272 1.54918 A2 1.48772 0.00081 -0.00124 -0.00297 -0.00430 1.48342 A3 2.09771 -0.00118 -0.00548 0.00012 -0.00528 2.09244 A4 2.11878 -0.00308 0.00002 -0.00706 -0.00703 2.11174 A5 2.05536 0.00391 0.00267 0.01811 0.02049 2.07585 A6 2.01091 -0.00079 0.00018 -0.00962 -0.00942 2.00150 A7 1.56492 0.00008 0.00000 0.00122 0.00127 1.56619 A8 1.49359 0.00071 -0.00017 0.00246 0.00219 1.49578 A9 2.02730 0.00102 -0.00149 0.00420 0.00305 2.03035 A10 2.10194 -0.00198 0.00148 0.00188 0.00336 2.10530 A11 2.51973 -0.00157 0.00053 -0.00825 -0.00818 2.51155 A12 1.52566 0.00272 -0.00076 0.00395 0.00350 1.52915 A13 1.58253 0.00131 -0.00052 0.00301 0.00242 1.58495 A14 2.06963 -0.00065 -0.00027 0.00124 0.00096 2.07059 A15 2.14168 0.00042 -0.00111 0.00342 0.00228 2.14396 A16 1.61459 -0.00093 0.00131 0.00019 0.00157 1.61616 A17 1.98890 0.00020 -0.00034 0.00051 0.00014 1.98904 A18 1.99307 0.00048 -0.00089 0.00276 0.00186 1.99493 A19 1.98907 0.00036 -0.00019 -0.00123 -0.00149 1.98758 A20 1.99676 0.00004 -0.00044 -0.00317 -0.00359 1.99317 A21 1.87640 -0.00017 0.00052 0.00079 0.00132 1.87772 A22 1.57523 0.00009 0.00029 -0.00084 -0.00060 1.57462 A23 1.98984 0.00001 0.00128 0.00338 0.00465 1.99449 A24 2.00576 0.00016 -0.00186 0.00197 0.00012 2.00588 A25 1.99144 -0.00044 0.00109 -0.00192 -0.00076 1.99068 A26 2.01636 0.00022 -0.00122 -0.00131 -0.00258 2.01377 A27 1.87705 -0.00004 0.00040 -0.00103 -0.00063 1.87641 A28 1.60503 -0.00071 0.00130 -0.00108 0.00026 1.60529 A29 2.27208 0.00043 -0.00046 0.00565 0.00517 2.27725 A30 2.28798 -0.00017 -0.00061 0.00120 0.00047 2.28845 A31 0.99783 -0.00027 0.00152 -0.00512 -0.00384 0.99399 A32 1.69323 0.00407 0.00099 -0.00800 -0.00817 1.68506 A33 2.45515 -0.00237 -0.00725 -0.00739 -0.01877 2.43638 A34 1.65811 0.00052 0.00059 -0.00259 -0.00243 1.65568 A35 1.82009 -0.00167 -0.02266 -0.04118 -0.06499 1.75510 A36 2.10083 -0.00240 0.00251 -0.00218 -0.00328 2.09755 A37 0.93532 0.00060 0.00422 -0.00410 0.00026 0.93557 A38 2.15697 0.00246 0.00235 0.00047 0.00237 2.15934 A39 2.01747 -0.00205 -0.00086 0.00273 0.00220 2.01967 A40 1.94769 -0.00049 -0.00348 -0.00672 -0.01042 1.93727 A41 1.77958 -0.00079 0.00041 0.01183 0.01228 1.79186 A42 2.10871 -0.00041 -0.00149 -0.00321 -0.00457 2.10414 A43 1.44935 0.00166 0.00063 -0.00007 -0.00013 1.44923 A44 2.00053 -0.00070 0.00387 -0.00110 0.00264 2.00318 A45 2.08981 0.00062 -0.00829 0.00089 -0.00751 2.08230 A46 0.75424 0.00311 -0.00819 0.00856 0.00059 0.75483 A47 2.31897 0.00289 0.00726 0.01857 0.02552 2.34449 A48 1.89871 0.00169 -0.00006 0.01050 0.01004 1.90875 A49 1.84599 -0.00259 -0.00045 -0.01180 -0.01241 1.83358 A50 1.96354 0.00014 0.00298 0.01547 0.01874 1.98228 D1 2.32306 -0.00305 -0.00099 -0.00068 -0.00165 2.32141 D2 0.21882 -0.00102 -0.00248 -0.00232 -0.00480 0.21403 D3 -1.26344 -0.00430 -0.00172 -0.00746 -0.00945 -1.27289 D4 0.20021 0.00001 -0.00103 0.00584 0.00480 0.20501 D5 -1.90402 0.00204 -0.00253 0.00420 0.00165 -1.90237 D6 2.89689 -0.00124 -0.00177 -0.00094 -0.00300 2.89389 D7 -1.83306 0.00067 0.00080 0.01892 0.01940 -1.81367 D8 2.34589 0.00270 -0.00070 0.01728 0.01625 2.36214 D9 0.86362 -0.00057 0.00007 0.01213 0.01160 0.87522 D10 -0.22145 0.00086 0.00268 0.00230 0.00495 -0.21650 D11 -2.46328 -0.00029 0.00454 -0.00455 0.00001 -2.46327 D12 1.24037 0.00154 0.00161 -0.00267 -0.00113 1.23923 D13 -1.00147 0.00038 0.00346 -0.00952 -0.00608 -1.00754 D14 -2.38475 0.00150 0.00783 -0.00174 0.00601 -2.37875 D15 1.65660 0.00035 0.00969 -0.00860 0.00106 1.65766 D16 -0.19395 0.00015 0.00082 -0.00550 -0.00466 -0.19862 D17 1.85976 0.00012 0.00120 -0.00665 -0.00548 1.85428 D18 -2.25757 0.00046 0.00088 -0.00280 -0.00197 -2.25954 D19 -1.69165 0.00029 0.00086 -0.00058 0.00025 -1.69140 D20 0.36206 0.00026 0.00124 -0.00172 -0.00057 0.36149 D21 2.52792 0.00060 0.00092 0.00212 0.00294 2.53086 D22 1.92200 -0.00092 -0.00594 -0.00866 -0.01436 1.90764 D23 -2.30747 -0.00095 -0.00556 -0.00980 -0.01518 -2.32265 D24 -0.14162 -0.00061 -0.00589 -0.00596 -0.01167 -0.15329 D25 -0.38692 0.00050 -0.00018 -0.00234 -0.00224 -0.38916 D26 -2.01696 0.00253 0.00386 0.00988 0.01378 -2.00318 D27 1.11613 0.00134 0.00340 0.00935 0.01277 1.12890 D28 1.46929 0.00143 -0.00114 0.00691 0.00581 1.47510 D29 -0.16074 0.00346 0.00290 0.01913 0.02183 -0.13892 D30 2.97234 0.00227 0.00244 0.01861 0.02082 2.99317 D31 -2.12638 0.00066 0.00460 0.00788 0.01251 -2.11388 D32 2.52677 0.00270 0.00864 0.02009 0.02852 2.55529 D33 -0.62333 0.00150 0.00818 0.01957 0.02752 -0.59581 D34 -0.19749 0.00011 0.00083 -0.00591 -0.00508 -0.20257 D35 1.83895 -0.00033 0.00247 -0.00771 -0.00516 1.83379 D36 -2.26584 -0.00023 0.00255 -0.00449 -0.00186 -2.26770 D37 1.28027 0.00109 0.00055 -0.00245 -0.00198 1.27828 D38 -2.96647 0.00065 0.00219 -0.00424 -0.00207 -2.96854 D39 -0.78808 0.00075 0.00227 -0.00103 0.00123 -0.78685 D40 -2.61409 0.00003 0.00346 -0.00533 -0.00207 -2.61617 D41 -0.57765 -0.00041 0.00510 -0.00712 -0.00216 -0.57981 D42 1.60074 -0.00031 0.00518 -0.00391 0.00114 1.60188 D43 -0.21769 0.00091 0.00250 0.00210 0.00459 -0.21310 D44 2.44981 -0.00009 0.00289 0.01234 0.01517 2.46498 D45 -1.73618 0.00019 0.00275 -0.00058 0.00217 -1.73402 D46 0.93132 -0.00082 0.00315 0.00966 0.01275 0.94407 D47 1.81548 0.00158 0.00109 0.00568 0.00709 1.82257 D48 -1.80020 0.00057 0.00149 0.01592 0.01767 -1.78253 D49 -0.36814 -0.00041 -0.00160 -0.00387 -0.00523 -0.37338 D50 1.22783 -0.00243 -0.00138 -0.00237 -0.00326 1.22457 D51 -1.60884 0.00059 0.03226 0.07494 0.10586 -1.50298 D52 1.94221 -0.00087 -0.00406 -0.00687 -0.01062 1.93159 D53 -2.74500 -0.00288 -0.00384 -0.00537 -0.00865 -2.75365 D54 0.70152 0.00014 0.02980 0.07195 0.10047 0.80199 D55 -1.83053 -0.00245 -0.00117 -0.00818 -0.00913 -1.83967 D56 -0.23455 -0.00447 -0.00095 -0.00668 -0.00717 -0.24172 D57 -3.07123 -0.00145 0.03269 0.07064 0.10196 -2.96927 D58 0.23440 -0.00100 -0.00263 -0.00215 -0.00478 0.22963 D59 -2.42604 -0.00024 -0.00311 -0.01452 -0.01756 -2.44360 D60 2.41920 -0.00058 -0.00393 0.00342 -0.00055 2.41866 D61 -0.24124 0.00017 -0.00441 -0.00895 -0.01333 -0.25457 D62 0.21357 -0.00017 -0.00080 0.00633 0.00552 0.21908 D63 -1.82146 -0.00013 -0.00261 0.00341 0.00079 -1.82067 D64 2.27262 0.00011 -0.00309 0.00777 0.00466 2.27728 D65 -1.84000 -0.00001 -0.00105 0.00600 0.00495 -1.83505 D66 2.40816 0.00003 -0.00285 0.00308 0.00023 2.40839 D67 0.21906 0.00027 -0.00334 0.00744 0.00410 0.22315 D68 2.27407 -0.00011 -0.00124 0.00864 0.00742 2.28149 D69 0.23905 -0.00007 -0.00304 0.00573 0.00269 0.24174 D70 -1.95006 0.00017 -0.00353 0.01008 0.00656 -1.94350 D71 0.46590 -0.00041 0.00115 0.00664 0.00743 0.47333 D72 2.50045 0.00300 0.00681 0.01114 0.01695 2.51740 D73 -1.50814 0.00163 0.00299 0.01130 0.01342 -1.49473 D74 -1.19443 -0.00491 0.00031 0.01466 0.01572 -1.17871 D75 0.84012 -0.00150 0.00597 0.01916 0.02524 0.86536 D76 3.11471 -0.00287 0.00215 0.01933 0.02171 3.13642 D77 2.94041 -0.00209 0.00522 0.02906 0.03572 2.97613 D78 -1.30822 0.00132 0.01088 0.03356 0.04524 -1.26298 D79 0.96637 -0.00004 0.00706 0.03373 0.04171 1.00808 D80 -1.20672 -0.00309 0.00438 -0.00913 -0.00400 -1.21072 D81 -0.20343 -0.00321 0.00599 -0.01472 -0.00829 -0.21172 D82 1.71251 -0.00560 -0.02016 -0.06642 -0.08809 1.62443 D83 0.50870 0.00234 -0.00505 -0.01418 -0.01947 0.48922 D84 -0.53450 0.00170 -0.00854 -0.00567 -0.01427 -0.54877 D85 -2.62396 0.00360 -0.00456 -0.01366 -0.01846 -2.64242 D86 0.65055 -0.00496 0.01583 0.00304 0.01888 0.66943 D87 2.15498 -0.00095 0.01862 0.02433 0.04341 2.19840 D88 -2.78467 -0.00074 0.00682 0.03955 0.04637 -2.73830 D89 -0.02713 0.00445 -0.01278 0.01549 0.00283 -0.02431 D90 -0.83337 0.00013 -0.00385 0.00080 -0.00286 -0.83623 D91 -2.94648 0.00052 -0.00709 -0.01644 -0.02334 -2.96982 Item Value Threshold Converged? Maximum Force 0.007226 0.000450 NO RMS Force 0.001841 0.000300 NO Maximum Displacement 0.078458 0.001800 NO RMS Displacement 0.013476 0.001200 NO Predicted change in Energy=-6.144011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.762678 -0.324888 -0.273254 2 6 0 -4.208923 0.436320 1.101640 3 6 0 -4.051104 0.754744 -1.117134 4 6 0 -6.167218 -0.074729 0.317231 5 6 0 -5.588835 0.343774 1.700241 6 6 0 -3.828011 1.626654 0.146312 7 6 0 -2.810029 0.296427 1.386768 8 6 0 -4.435548 -1.753347 -0.510663 9 8 0 -3.741764 -2.141596 -1.425159 10 8 0 -2.338051 1.119280 0.301643 11 6 0 -2.549021 0.485615 -1.170225 12 1 0 -6.727826 0.720527 -0.188545 13 1 0 -6.808263 -0.963414 0.348532 14 1 0 -5.692434 -0.422843 2.479176 15 1 0 -5.980114 1.284760 2.108734 16 1 0 -4.543947 1.126056 -2.007779 17 1 0 -3.897466 2.681284 0.292218 18 1 0 -2.202901 -0.542479 -1.172185 19 1 0 -1.990414 1.132953 -1.838562 20 1 0 -2.157634 -0.364141 1.867856 21 1 0 -4.861123 -2.469898 0.215254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.666258 0.000000 3 C 1.544045 2.247056 0.000000 4 C 1.544015 2.170573 2.687632 0.000000 5 C 2.241500 1.506998 3.235910 1.556402 0.000000 6 C 2.204122 1.573100 1.551223 2.897551 2.676000 7 C 2.637147 1.434494 2.831933 3.542934 2.796832 8 C 1.484544 2.728648 2.608854 2.549872 3.258233 9 O 2.381088 3.639862 2.929053 3.631898 4.399642 10 O 2.880094 2.146297 2.253966 4.011037 3.622855 11 C 2.522251 2.814085 1.526925 3.951944 4.183319 12 H 2.227527 2.844332 2.833424 1.096596 2.237579 13 H 2.231312 3.046801 3.564011 1.096212 2.241174 14 H 2.906873 2.199221 4.124818 2.240672 1.097805 15 H 3.122016 2.207081 3.795816 2.256702 1.097917 16 H 2.271928 3.202571 1.083520 3.079377 3.931051 17 H 3.178902 2.406664 2.391952 3.570435 3.210484 18 H 2.721742 3.186291 2.258687 4.260629 4.527783 19 H 3.501562 3.748582 2.215839 4.853002 5.108283 20 H 3.372261 2.331440 3.707734 4.308708 3.507475 21 H 2.202135 3.107594 3.581858 2.730040 3.263663 6 7 8 9 10 6 C 0.000000 7 C 2.084352 0.000000 8 C 3.496444 3.231738 0.000000 9 O 4.083707 3.836537 1.211765 0.000000 10 O 1.581625 1.441300 3.648467 3.947855 0.000000 11 C 2.161263 2.577233 3.001158 2.896526 1.616303 12 H 3.056488 4.243891 3.387972 4.317120 4.435021 13 H 3.953637 4.318681 2.644237 3.733297 4.931795 14 H 3.621984 3.165275 3.505587 4.690741 4.286220 15 H 2.932497 3.398158 4.298491 5.407266 4.069101 16 H 2.324493 3.900988 3.247162 3.414746 3.193658 17 H 1.066938 2.840440 4.538733 5.121893 2.207198 18 H 3.014060 2.760545 2.624599 2.233667 2.225281 19 H 2.749587 3.431369 4.009080 3.736416 2.168298 20 H 3.117233 1.045665 3.574372 4.063589 2.164743 21 H 4.225377 3.637580 1.105222 2.012884 4.388114 11 12 13 14 15 11 C 0.000000 12 H 4.298987 0.000000 13 H 4.748415 1.769344 0.000000 14 H 4.901476 3.081570 2.465144 0.000000 15 H 4.812754 2.480913 2.972950 1.770847 0.000000 16 H 2.256411 2.871130 3.878816 4.883736 4.362733 17 H 2.962770 3.476584 4.664732 4.200036 3.096357 18 H 1.084794 4.799758 4.868175 5.052088 5.326403 19 H 1.085248 5.033461 5.691204 5.896467 5.614437 20 H 3.178868 5.127568 4.929080 3.587753 4.169923 21 H 4.000053 3.718393 2.465484 3.163361 4.351421 16 17 18 19 20 16 H 0.000000 17 H 2.850729 0.000000 18 H 2.993780 3.925388 0.000000 19 H 2.559144 3.251830 1.815566 0.000000 20 H 4.789126 3.845031 3.045604 4.000848 0.000000 21 H 4.239500 5.241109 3.564558 5.043775 3.804492 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656943 0.473220 0.308482 2 6 0 -0.376850 -0.977173 -0.462441 3 6 0 0.575823 0.200510 1.197299 4 6 0 -2.035243 -0.131127 0.653499 5 6 0 -1.837526 -1.322719 -0.328032 6 6 0 0.627680 -1.271851 0.711751 7 6 0 0.746523 -1.017511 -1.353609 8 6 0 -0.711043 1.730885 -0.478426 9 8 0 0.092129 2.631011 -0.364130 10 8 0 1.765525 -0.944540 -0.336921 11 6 0 1.862668 0.478268 0.423747 12 1 0 -2.139298 -0.432759 1.702649 13 1 0 -2.885575 0.516072 0.409060 14 1 0 -2.409963 -1.234086 -1.260574 15 1 0 -2.041217 -2.316699 0.091415 16 1 0 0.530851 0.472422 2.245181 17 1 0 0.831715 -2.177369 1.237834 18 1 0 1.868659 1.278174 -0.308982 19 1 0 2.772798 0.421798 1.012166 20 1 0 0.981066 -0.801349 -2.349439 21 1 0 -1.540799 1.807009 -1.204529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5445927 1.4934280 1.0142712 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 365.2019321768 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.004735 -0.001924 -0.019024 Ang= -2.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.992712040585E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0028 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 0.000027855 0.000197874 0.002982722 2 6 -0.001006785 -0.001275909 -0.003195756 3 6 -0.005000291 -0.000297428 0.003319912 4 6 -0.001601503 -0.001236285 -0.001637091 5 6 0.000602831 0.002413715 0.001724327 6 6 -0.000690065 0.003037850 0.001350060 7 6 0.002962984 -0.001183751 0.006934793 8 6 -0.003637662 -0.000598519 0.002309788 9 8 0.003409229 -0.002394803 -0.004038522 10 8 0.001116829 0.002316005 -0.006210135 11 6 0.004257388 0.001069180 -0.001084629 12 1 -0.000037997 -0.000001293 -0.000218430 13 1 -0.000205438 0.000178583 -0.000192483 14 1 0.000077276 -0.000253118 0.000268402 15 1 0.000025742 -0.000549229 0.000203319 16 1 -0.001253274 0.000442482 -0.001770703 17 1 -0.001136097 0.000287862 -0.000243837 18 1 0.001178615 -0.001788065 0.000031355 19 1 0.002825448 0.000060798 0.001303847 20 1 -0.001728258 -0.001329125 -0.001915786 21 1 -0.000186829 0.000903178 0.000078844 ------------------------------------------------------------------- Cartesian Forces: Max 0.006934793 RMS 0.002154326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006744804 RMS 0.001795896 Search for a local minimum. Step number 27 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 DE= -7.57D-04 DEPred=-6.14D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 4.4234D+00 7.7700D-01 Trust test= 1.23D+00 RLast= 2.59D-01 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= -1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00609 0.00711 0.01167 0.01412 Eigenvalues --- 0.01617 0.02116 0.02399 0.02619 0.03283 Eigenvalues --- 0.03294 0.03508 0.04161 0.04850 0.04927 Eigenvalues --- 0.05152 0.05669 0.05754 0.06061 0.06279 Eigenvalues --- 0.06801 0.07013 0.07811 0.07918 0.08182 Eigenvalues --- 0.09306 0.10002 0.10850 0.11704 0.11904 Eigenvalues --- 0.13199 0.14469 0.15064 0.16438 0.17393 Eigenvalues --- 0.20638 0.24173 0.25131 0.26362 0.28425 Eigenvalues --- 0.30498 0.32966 0.33797 0.35307 0.36561 Eigenvalues --- 0.36745 0.37202 0.37221 0.37227 0.37338 Eigenvalues --- 0.37572 0.38492 0.41067 0.46270 0.48668 Eigenvalues --- 0.85837 2.32364 RFO step: Lambda=-1.07367977D-03 EMin= 3.42524511D-03 Quartic linear search produced a step of 0.44969. Iteration 1 RMS(Cart)= 0.02076991 RMS(Int)= 0.00084506 Iteration 2 RMS(Cart)= 0.00069184 RMS(Int)= 0.00048603 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00048603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14877 -0.00066 0.00050 -0.00322 -0.00266 3.14611 R2 2.91782 -0.00273 -0.00024 -0.00501 -0.00521 2.91262 R3 2.91777 0.00064 0.00048 0.00310 0.00352 2.92129 R4 2.80538 0.00094 -0.00319 0.00782 0.00438 2.80976 R5 2.84781 0.00042 -0.00213 -0.00024 -0.00233 2.84549 R6 2.97273 0.00060 -0.00229 0.00131 -0.00100 2.97173 R7 2.71080 0.00609 -0.00400 0.00444 0.00079 2.71159 R8 2.93139 -0.00093 -0.00142 -0.00640 -0.00786 2.92353 R9 2.04756 0.00218 0.00102 0.00308 0.00409 2.05165 R10 2.94117 0.00283 -0.00223 0.00333 0.00091 2.94209 R11 2.07227 0.00012 0.00043 0.00048 0.00091 2.07317 R12 2.07154 -0.00003 0.00012 -0.00059 -0.00047 2.07106 R13 2.07455 0.00036 -0.00167 -0.00036 -0.00203 2.07252 R14 2.07476 -0.00040 0.00154 0.00033 0.00187 2.07663 R15 2.01622 0.00033 0.00062 0.00114 0.00176 2.01798 R16 6.10710 -0.00006 -0.00178 -0.02696 -0.02864 6.07846 R17 2.72366 0.00636 0.00662 0.01288 0.01955 2.74321 R18 1.97602 -0.00112 0.00145 0.00000 0.00145 1.97747 R19 2.28990 0.00674 -0.00017 0.00037 0.00004 2.28994 R20 2.08857 -0.00046 0.00047 -0.00129 -0.00082 2.08775 R21 5.47364 0.00359 0.00696 0.03211 0.03903 5.51267 R22 3.05437 0.00073 -0.00728 -0.02591 -0.03319 3.02118 R23 2.04996 0.00207 -0.00172 0.00125 -0.00047 2.04950 R24 2.05082 0.00069 0.00050 0.00384 0.00434 2.05516 A1 1.54918 -0.00002 -0.00122 -0.00672 -0.00798 1.54120 A2 1.48342 0.00086 -0.00193 -0.00001 -0.00196 1.48146 A3 2.09244 -0.00141 -0.00237 0.00029 -0.00195 2.09049 A4 2.11174 -0.00220 -0.00316 -0.00198 -0.00510 2.10665 A5 2.07585 0.00221 0.00921 0.00396 0.01294 2.08879 A6 2.00150 -0.00012 -0.00423 0.00071 -0.00346 1.99804 A7 1.56619 0.00042 0.00057 0.00139 0.00186 1.56805 A8 1.49578 -0.00009 0.00098 0.00446 0.00542 1.50120 A9 2.03035 0.00028 0.00137 -0.00942 -0.00796 2.02239 A10 2.10530 -0.00246 0.00151 -0.00073 0.00083 2.10613 A11 2.51155 -0.00114 -0.00368 -0.00782 -0.01207 2.49948 A12 1.52915 0.00315 0.00157 0.01552 0.01748 1.54663 A13 1.58495 0.00114 0.00109 0.00814 0.00924 1.59419 A14 2.07059 -0.00087 0.00043 -0.00120 -0.00085 2.06974 A15 2.14396 0.00015 0.00103 0.00144 0.00241 2.14638 A16 1.61616 -0.00090 0.00071 -0.00209 -0.00138 1.61478 A17 1.98904 0.00001 0.00006 -0.00094 -0.00088 1.98816 A18 1.99493 0.00050 0.00083 0.00312 0.00395 1.99888 A19 1.98758 0.00055 -0.00067 -0.00152 -0.00224 1.98533 A20 1.99317 0.00014 -0.00161 0.00090 -0.00067 1.99250 A21 1.87772 -0.00029 0.00059 0.00031 0.00090 1.87862 A22 1.57462 -0.00023 -0.00027 -0.00124 -0.00148 1.57315 A23 1.99449 -0.00020 0.00209 -0.00024 0.00184 1.99633 A24 2.00588 0.00037 0.00005 0.00401 0.00405 2.00992 A25 1.99068 -0.00026 -0.00034 -0.00254 -0.00281 1.98787 A26 2.01377 0.00049 -0.00116 0.00136 0.00009 2.01387 A27 1.87641 -0.00016 -0.00029 -0.00118 -0.00147 1.87494 A28 1.60529 -0.00103 0.00012 -0.00810 -0.00798 1.59731 A29 2.27725 0.00046 0.00232 0.00424 0.00657 2.28382 A30 2.28845 0.00038 0.00021 -0.00109 -0.00096 2.28749 A31 0.99399 -0.00041 -0.00173 0.01076 0.00900 1.00299 A32 1.68506 0.00499 -0.00367 -0.00593 -0.01066 1.67440 A33 2.43638 -0.00227 -0.00844 -0.01758 -0.02922 2.40717 A34 1.65568 0.00130 -0.00109 0.00726 0.00589 1.66158 A35 1.75510 -0.00136 -0.02922 -0.05350 -0.08363 1.67147 A36 2.09755 -0.00339 -0.00147 0.00511 0.00067 2.09823 A37 0.93557 0.00184 0.00011 0.00423 0.00443 0.94000 A38 2.15934 0.00189 0.00107 0.00124 0.00187 2.16121 A39 2.01967 -0.00235 0.00099 0.00136 0.00257 2.02224 A40 1.93727 -0.00170 -0.00469 -0.01802 -0.02280 1.91448 A41 1.79186 -0.00081 0.00552 0.01946 0.02507 1.81693 A42 2.10414 0.00045 -0.00206 -0.00257 -0.00442 2.09972 A43 1.44923 0.00285 -0.00006 0.00936 0.00876 1.45799 A44 2.00318 -0.00022 0.00119 0.00622 0.00749 2.01067 A45 2.08230 -0.00063 -0.00338 -0.02058 -0.02393 2.05838 A46 0.75483 0.00156 0.00026 -0.00822 -0.00751 0.74732 A47 2.34449 0.00205 0.01148 0.03512 0.04601 2.39050 A48 1.90875 0.00091 0.00451 -0.00065 0.00370 1.91245 A49 1.83358 -0.00118 -0.00558 -0.02290 -0.02848 1.80510 A50 1.98228 -0.00059 0.00843 -0.00670 0.00229 1.98456 D1 2.32141 -0.00250 -0.00074 0.00361 0.00296 2.32437 D2 0.21403 0.00000 -0.00216 0.00469 0.00255 0.21658 D3 -1.27289 -0.00346 -0.00425 -0.01606 -0.02055 -1.29345 D4 0.20501 -0.00022 0.00216 0.00483 0.00699 0.21199 D5 -1.90237 0.00228 0.00074 0.00591 0.00657 -1.89580 D6 2.89389 -0.00118 -0.00135 -0.01484 -0.01653 2.87736 D7 -1.81367 -0.00035 0.00872 0.00396 0.01253 -1.80114 D8 2.36214 0.00216 0.00731 0.00504 0.01211 2.37425 D9 0.87522 -0.00130 0.00522 -0.01571 -0.01099 0.86423 D10 -0.21650 -0.00012 0.00223 -0.00542 -0.00323 -0.21973 D11 -2.46327 -0.00071 0.00000 -0.01243 -0.01243 -2.47571 D12 1.23923 0.00108 -0.00051 -0.00934 -0.00985 1.22938 D13 -1.00754 0.00049 -0.00273 -0.01634 -0.01905 -1.02660 D14 -2.37875 0.00081 0.00270 -0.00275 -0.00011 -2.37886 D15 1.65766 0.00022 0.00048 -0.00976 -0.00931 1.64835 D16 -0.19862 0.00039 -0.00210 -0.00441 -0.00652 -0.20513 D17 1.85428 0.00054 -0.00247 -0.00749 -0.01002 1.84426 D18 -2.25954 0.00057 -0.00089 -0.00522 -0.00617 -2.26571 D19 -1.69140 -0.00041 0.00011 0.00323 0.00333 -1.68807 D20 0.36149 -0.00026 -0.00026 0.00015 -0.00017 0.36132 D21 2.53086 -0.00023 0.00132 0.00242 0.00367 2.53453 D22 1.90764 -0.00079 -0.00646 -0.00397 -0.01020 1.89744 D23 -2.32265 -0.00063 -0.00683 -0.00705 -0.01370 -2.33636 D24 -0.15329 -0.00061 -0.00525 -0.00478 -0.00985 -0.16314 D25 -0.38916 0.00013 -0.00101 0.00227 0.00149 -0.38767 D26 -2.00318 0.00268 0.00620 0.02561 0.03186 -1.97132 D27 1.12890 0.00180 0.00574 0.02966 0.03544 1.16434 D28 1.47510 0.00075 0.00261 -0.00374 -0.00107 1.47403 D29 -0.13892 0.00329 0.00981 0.01961 0.02930 -0.10961 D30 2.99317 0.00241 0.00936 0.02365 0.03288 3.02605 D31 -2.11388 -0.00011 0.00562 0.00166 0.00731 -2.10657 D32 2.55529 0.00244 0.01283 0.02501 0.03768 2.59297 D33 -0.59581 0.00156 0.01237 0.02905 0.04126 -0.55455 D34 -0.20257 0.00036 -0.00228 -0.00475 -0.00705 -0.20962 D35 1.83379 -0.00010 -0.00232 -0.00829 -0.01053 1.82326 D36 -2.26770 -0.00017 -0.00084 -0.00665 -0.00741 -2.27511 D37 1.27828 0.00065 -0.00089 0.00130 0.00031 1.27860 D38 -2.96854 0.00019 -0.00093 -0.00223 -0.00316 -2.97170 D39 -0.78685 0.00012 0.00055 -0.00060 -0.00004 -0.78689 D40 -2.61617 0.00059 -0.00093 0.02589 0.02469 -2.59148 D41 -0.57981 0.00013 -0.00097 0.02235 0.02121 -0.55859 D42 1.60188 0.00006 0.00051 0.02399 0.02433 1.62622 D43 -0.21310 0.00014 0.00206 -0.00468 -0.00264 -0.21574 D44 2.46498 -0.00023 0.00682 -0.01555 -0.00883 2.45615 D45 -1.73402 -0.00056 0.00097 -0.00904 -0.00796 -1.74198 D46 0.94407 -0.00093 0.00573 -0.01991 -0.01415 0.92991 D47 1.82257 0.00010 0.00319 -0.01616 -0.01273 1.80984 D48 -1.78253 -0.00027 0.00795 -0.02703 -0.01892 -1.80145 D49 -0.37338 -0.00013 -0.00235 0.00513 0.00300 -0.37037 D50 1.22457 -0.00184 -0.00147 0.01870 0.01765 1.24222 D51 -1.50298 0.00035 0.04760 0.07250 0.11872 -1.38426 D52 1.93159 -0.00057 -0.00478 -0.02781 -0.03213 1.89946 D53 -2.75365 -0.00228 -0.00389 -0.01424 -0.01748 -2.77113 D54 0.80199 -0.00010 0.04518 0.03956 0.08359 0.88558 D55 -1.83967 -0.00159 -0.00411 -0.00854 -0.01235 -1.85201 D56 -0.24172 -0.00330 -0.00322 0.00503 0.00230 -0.23942 D57 -2.96927 -0.00111 0.04585 0.05884 0.10337 -2.86590 D58 0.22963 0.00002 -0.00215 0.00532 0.00321 0.23283 D59 -2.44360 0.00037 -0.00790 0.01401 0.00616 -2.43744 D60 2.41866 -0.00012 -0.00025 0.01100 0.01077 2.42943 D61 -0.25457 0.00023 -0.00599 0.01969 0.01373 -0.24084 D62 0.21908 -0.00049 0.00248 0.00467 0.00716 0.22625 D63 -1.82067 -0.00009 0.00035 0.00615 0.00649 -1.81418 D64 2.27728 -0.00007 0.00209 0.00890 0.01099 2.28827 D65 -1.83505 -0.00019 0.00223 0.00725 0.00950 -1.82554 D66 2.40839 0.00021 0.00010 0.00873 0.00883 2.41722 D67 0.22315 0.00023 0.00184 0.01149 0.01333 0.23648 D68 2.28149 -0.00037 0.00334 0.00736 0.01071 2.29220 D69 0.24174 0.00004 0.00121 0.00884 0.01004 0.25178 D70 -1.94350 0.00006 0.00295 0.01159 0.01454 -1.92896 D71 0.47333 -0.00087 0.00334 -0.00786 -0.00482 0.46851 D72 2.51740 0.00265 0.00762 0.00529 0.01212 2.52952 D73 -1.49473 0.00160 0.00603 0.00445 0.00963 -1.48510 D74 -1.17871 -0.00597 0.00707 0.00355 0.01127 -1.16744 D75 0.86536 -0.00245 0.01135 0.01671 0.02821 0.89357 D76 3.13642 -0.00350 0.00976 0.01586 0.02572 -3.12105 D77 2.97613 -0.00250 0.01607 0.00784 0.02528 3.00142 D78 -1.26298 0.00102 0.02035 0.02099 0.04222 -1.22076 D79 1.00808 -0.00003 0.01876 0.02015 0.03973 1.04781 D80 -1.21072 -0.00193 -0.00180 -0.01433 -0.01589 -1.22660 D81 -0.21172 -0.00210 -0.00373 -0.00306 -0.00676 -0.21848 D82 1.62443 -0.00373 -0.03961 -0.06055 -0.10147 1.52296 D83 0.48922 0.00300 -0.00876 -0.01718 -0.02612 0.46310 D84 -0.54877 0.00162 -0.00642 -0.01245 -0.01880 -0.56758 D85 -2.64242 0.00394 -0.00830 -0.02143 -0.02989 -2.67231 D86 0.66943 -0.00377 0.00849 0.02076 0.02954 0.69897 D87 2.19840 -0.00070 0.01952 0.03713 0.05705 2.25545 D88 -2.73830 -0.00258 0.02085 -0.03207 -0.01194 -2.75023 D89 -0.02431 0.00271 0.00127 -0.00473 -0.00344 -0.02775 D90 -0.83623 0.00049 -0.00129 0.00400 0.00281 -0.83342 D91 -2.96982 0.00139 -0.01050 0.02572 0.01455 -2.95527 Item Value Threshold Converged? Maximum Force 0.006745 0.000450 NO RMS Force 0.001796 0.000300 NO Maximum Displacement 0.127826 0.001800 NO RMS Displacement 0.020773 0.001200 NO Predicted change in Energy=-6.599586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.762277 -0.326694 -0.271838 2 6 0 -4.209505 0.446655 1.094944 3 6 0 -4.057045 0.754909 -1.113480 4 6 0 -6.167265 -0.073802 0.321285 5 6 0 -5.583929 0.347400 1.701936 6 6 0 -3.839387 1.638249 0.137818 7 6 0 -2.812449 0.288971 1.381902 8 6 0 -4.435491 -1.760358 -0.492233 9 8 0 -3.714851 -2.159089 -1.381120 10 8 0 -2.340072 1.120295 0.289641 11 6 0 -2.536239 0.501129 -1.171223 12 1 0 -6.726359 0.723493 -0.183996 13 1 0 -6.811791 -0.959450 0.357935 14 1 0 -5.681489 -0.420863 2.478515 15 1 0 -5.981100 1.285103 2.114931 16 1 0 -4.547087 1.114806 -2.012952 17 1 0 -3.920358 2.694346 0.273647 18 1 0 -2.186512 -0.525440 -1.180754 19 1 0 -1.956894 1.166359 -1.807287 20 1 0 -2.183082 -0.431784 1.805497 21 1 0 -4.890124 -2.473174 0.218934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.664848 0.000000 3 C 1.541290 2.235039 0.000000 4 C 1.545879 2.168467 2.682972 0.000000 5 C 2.241718 1.505766 3.228623 1.556885 0.000000 6 C 2.209195 1.572569 1.547066 2.895478 2.675104 7 C 2.629777 1.434913 2.827198 3.537132 2.790508 8 C 1.486862 2.727839 2.618346 2.550554 3.252066 9 O 2.384382 3.628425 2.946202 3.641557 4.391033 10 O 2.876823 2.144081 2.247277 4.009273 3.621401 11 C 2.539572 2.817498 1.542916 3.967679 4.191311 12 H 2.228952 2.836702 2.826687 1.097075 2.236813 13 H 2.235510 3.048312 3.562683 1.095960 2.240947 14 H 2.901424 2.198543 4.113841 2.238319 1.096732 15 H 3.127312 2.209506 3.795488 2.257973 1.098907 16 H 2.270617 3.196780 1.085687 3.080004 3.932473 17 H 3.183247 2.410446 2.388351 3.565600 3.211796 18 H 2.738648 3.196290 2.267756 4.278609 4.540286 19 H 3.529444 3.743684 2.249732 4.878118 5.112799 20 H 3.313399 2.320114 3.666116 4.266703 3.490503 21 H 2.205580 3.123465 3.590246 2.720028 3.261334 6 7 8 9 10 6 C 0.000000 7 C 2.103069 0.000000 8 C 3.507540 3.216582 0.000000 9 O 4.091755 3.800212 1.211787 0.000000 10 O 1.593510 1.451645 3.646953 3.928844 0.000000 11 C 2.169061 2.576771 3.030266 2.917180 1.598740 12 H 3.045479 4.237869 3.393022 4.337229 4.429593 13 H 3.953691 4.312980 2.647837 3.748931 4.932167 14 H 3.621069 3.152430 3.488854 4.667534 4.281519 15 H 2.936089 3.401464 4.296632 5.405618 4.076264 16 H 2.323928 3.900770 3.254475 3.436599 3.189495 17 H 1.067870 2.870804 4.549321 5.131891 2.230514 18 H 3.025257 2.760845 2.656500 2.246058 2.212258 19 H 2.747707 3.416534 4.054440 3.785582 2.132148 20 H 3.132018 1.046434 3.481095 3.935025 2.175181 21 H 4.244341 3.646734 1.104788 2.009997 4.406901 11 12 13 14 15 11 C 0.000000 12 H 4.310588 0.000000 13 H 4.769902 1.770109 0.000000 14 H 4.905431 3.080628 2.462624 0.000000 15 H 4.824986 2.481105 2.969023 1.769825 0.000000 16 H 2.264645 2.871834 3.879758 4.880412 4.373192 17 H 2.968776 3.459384 4.660227 4.203278 3.102088 18 H 1.084548 4.812855 4.893786 5.061230 5.342144 19 H 1.087542 5.057568 5.725144 5.895759 5.620687 20 H 3.139412 5.092555 4.878403 3.562573 4.179521 21 H 4.039776 3.708476 2.450202 3.153403 4.348526 16 17 18 19 20 16 H 0.000000 17 H 2.848907 0.000000 18 H 2.992537 3.935546 0.000000 19 H 2.598856 3.243489 1.818640 0.000000 20 H 4.749843 3.890678 2.987721 3.956947 0.000000 21 H 4.239409 5.258013 3.614182 5.094664 3.743331 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651662 0.475984 0.323236 2 6 0 -0.385935 -0.963475 -0.469900 3 6 0 0.575447 0.165245 1.202564 4 6 0 -2.035974 -0.124329 0.659459 5 6 0 -1.849784 -1.295174 -0.349672 6 6 0 0.610950 -1.297348 0.699597 7 6 0 0.726013 -0.982842 -1.376637 8 6 0 -0.701800 1.745930 -0.448438 9 8 0 0.124647 2.626916 -0.352126 10 8 0 1.754910 -0.947724 -0.353206 11 6 0 1.885210 0.437728 0.433886 12 1 0 -2.137650 -0.451267 1.701739 13 1 0 -2.883753 0.532344 0.433226 14 1 0 -2.419042 -1.175151 -1.279382 15 1 0 -2.071026 -2.296725 0.044716 16 1 0 0.539800 0.427371 2.255529 17 1 0 0.800024 -2.212484 1.216435 18 1 0 1.903780 1.258140 -0.275214 19 1 0 2.809961 0.323500 0.994722 20 1 0 0.940162 -0.663694 -2.349935 21 1 0 -1.553499 1.854104 -1.143753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5418861 1.4927747 1.0161674 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 365.1120222859 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.008375 -0.001294 0.005624 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.988264751988E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 1.0027 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 -0.000418236 -0.001026799 0.003064868 2 6 -0.000770580 -0.002326635 -0.000443614 3 6 0.002574863 -0.000660485 -0.004390774 4 6 -0.001316865 -0.000924158 -0.001822487 5 6 -0.000938018 0.003310863 0.001373085 6 6 0.003503256 -0.000880694 0.003821050 7 6 0.002733845 0.001518663 0.002721356 8 6 -0.003617398 0.001240666 0.001291416 9 8 0.003727618 -0.001654867 -0.003857049 10 8 -0.001656390 0.004177436 -0.000333986 11 6 -0.002453039 0.001681923 0.001146380 12 1 0.000015448 -0.000295594 -0.000239310 13 1 0.000015568 0.000094408 -0.000441140 14 1 0.000277639 -0.000578928 0.000816568 15 1 0.000383838 -0.000884253 -0.000064554 16 1 -0.000854025 0.000194535 -0.000813751 17 1 0.000205054 -0.000775271 0.000120186 18 1 0.000652793 -0.002218198 -0.000678327 19 1 -0.000579034 -0.001164180 -0.000433607 20 1 -0.001128719 -0.000062064 -0.001371493 21 1 -0.000357618 0.001233630 0.000535181 ------------------------------------------------------------------- Cartesian Forces: Max 0.004390774 RMS 0.001795679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004704711 RMS 0.000959173 Search for a local minimum. Step number 28 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 27 28 DE= -4.45D-04 DEPred=-6.60D-04 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 4.4234D+00 8.9268D-01 Trust test= 6.74D-01 RLast= 2.98D-01 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 -1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.00580 0.00748 0.01200 0.01437 Eigenvalues --- 0.01672 0.02322 0.02377 0.02609 0.03283 Eigenvalues --- 0.03403 0.03491 0.04153 0.04909 0.05143 Eigenvalues --- 0.05279 0.05673 0.05906 0.06067 0.06241 Eigenvalues --- 0.06832 0.07025 0.07722 0.07919 0.08143 Eigenvalues --- 0.09069 0.09965 0.10856 0.11618 0.12439 Eigenvalues --- 0.13576 0.14324 0.15508 0.16157 0.17290 Eigenvalues --- 0.20540 0.24110 0.25138 0.26375 0.28943 Eigenvalues --- 0.30291 0.33013 0.33719 0.35468 0.36537 Eigenvalues --- 0.36716 0.37203 0.37226 0.37236 0.37511 Eigenvalues --- 0.37792 0.38565 0.41362 0.46270 0.49579 Eigenvalues --- 0.85659 2.47673 RFO step: Lambda=-5.47082102D-04 EMin= 3.21474948D-03 Quartic linear search produced a step of -0.20739. Iteration 1 RMS(Cart)= 0.00926579 RMS(Int)= 0.00022775 Iteration 2 RMS(Cart)= 0.00019869 RMS(Int)= 0.00010877 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14611 0.00109 0.00055 0.00098 0.00157 3.14767 R2 2.91262 0.00240 0.00108 -0.00061 0.00049 2.91311 R3 2.92129 0.00012 -0.00073 0.00246 0.00170 2.92299 R4 2.80976 -0.00073 -0.00091 -0.00451 -0.00530 2.80446 R5 2.84549 0.00102 0.00048 0.00101 0.00153 2.84702 R6 2.97173 -0.00146 0.00021 -0.00309 -0.00291 2.96881 R7 2.71159 -0.00182 -0.00016 0.00044 0.00037 2.71196 R8 2.92353 0.00317 0.00163 0.00942 0.01105 2.93458 R9 2.05165 0.00112 -0.00085 0.00452 0.00367 2.05532 R10 2.94209 0.00117 -0.00019 0.00074 0.00057 2.94266 R11 2.07317 -0.00011 -0.00019 -0.00029 -0.00047 2.07270 R12 2.07106 -0.00010 0.00010 -0.00073 -0.00063 2.07043 R13 2.07252 0.00096 0.00042 0.00030 0.00073 2.07325 R14 2.07663 -0.00092 -0.00039 -0.00120 -0.00159 2.07505 R15 2.01798 -0.00077 -0.00037 -0.00061 -0.00098 2.01700 R16 6.07846 0.00117 0.00594 0.06113 0.06699 6.14545 R17 2.74321 0.00149 -0.00405 0.01673 0.01272 2.75593 R18 1.97747 -0.00119 -0.00030 -0.00243 -0.00273 1.97474 R19 2.28994 0.00470 -0.00001 0.00719 0.00721 2.29716 R20 2.08775 -0.00030 0.00017 -0.00084 -0.00067 2.08708 R21 5.51267 -0.00127 -0.00809 0.01582 0.00766 5.52033 R22 3.02118 0.00074 0.00688 -0.00625 0.00061 3.02179 R23 2.04950 0.00232 0.00010 0.00483 0.00492 2.05442 R24 2.05516 -0.00077 -0.00090 -0.00089 -0.00179 2.05336 A1 1.54120 0.00008 0.00166 -0.00214 -0.00056 1.54063 A2 1.48146 0.00026 0.00041 -0.00078 -0.00032 1.48114 A3 2.09049 0.00059 0.00040 0.01463 0.01506 2.10555 A4 2.10665 0.00122 0.00106 -0.00375 -0.00272 2.10392 A5 2.08879 -0.00134 -0.00268 0.00734 0.00452 2.09331 A6 1.99804 -0.00008 0.00072 -0.00949 -0.00873 1.98931 A7 1.56805 -0.00025 -0.00039 0.00096 0.00052 1.56857 A8 1.50120 0.00071 -0.00112 0.00582 0.00476 1.50596 A9 2.02239 -0.00011 0.00165 0.00949 0.01122 2.03361 A10 2.10613 0.00158 -0.00017 -0.00016 -0.00036 2.10577 A11 2.49948 0.00080 0.00250 -0.00155 0.00078 2.50026 A12 1.54663 -0.00246 -0.00362 -0.00810 -0.01176 1.53487 A13 1.59419 -0.00127 -0.00192 0.00263 0.00075 1.59494 A14 2.06974 0.00036 0.00018 -0.00227 -0.00210 2.06764 A15 2.14638 0.00094 -0.00050 -0.00020 -0.00073 2.14565 A16 1.61478 0.00002 0.00029 0.00056 0.00081 1.61560 A17 1.98816 0.00002 0.00018 -0.00116 -0.00096 1.98720 A18 1.99888 -0.00023 -0.00082 0.00155 0.00073 1.99961 A19 1.98533 0.00004 0.00047 -0.00095 -0.00049 1.98485 A20 1.99250 0.00031 0.00014 0.00076 0.00092 1.99342 A21 1.87862 -0.00012 -0.00019 -0.00060 -0.00079 1.87782 A22 1.57315 -0.00006 0.00031 -0.00034 0.00000 1.57315 A23 1.99633 -0.00013 -0.00038 -0.00037 -0.00075 1.99558 A24 2.00992 0.00001 -0.00084 0.00361 0.00275 2.01268 A25 1.98787 0.00013 0.00058 -0.00197 -0.00142 1.98645 A26 2.01387 0.00016 -0.00002 0.00083 0.00081 2.01468 A27 1.87494 -0.00009 0.00030 -0.00147 -0.00116 1.87379 A28 1.59731 0.00067 0.00165 -0.00428 -0.00268 1.59464 A29 2.28382 -0.00062 -0.00136 0.00025 -0.00114 2.28268 A30 2.28749 -0.00023 0.00020 -0.00295 -0.00278 2.28471 A31 1.00299 -0.00001 -0.00187 -0.01333 -0.01521 0.98778 A32 1.67440 -0.00196 0.00221 -0.00671 -0.00480 1.66959 A33 2.40717 0.00000 0.00606 -0.02178 -0.01660 2.39057 A34 1.66158 -0.00067 -0.00122 -0.01105 -0.01241 1.64917 A35 1.67147 -0.00008 0.01734 -0.04790 -0.03073 1.64074 A36 2.09823 0.00191 -0.00014 -0.01408 -0.01482 2.08341 A37 0.94000 -0.00067 -0.00092 -0.01413 -0.01506 0.92494 A38 2.16121 -0.00068 -0.00039 0.00608 0.00550 2.16671 A39 2.02224 0.00014 -0.00053 -0.00415 -0.00451 2.01772 A40 1.91448 0.00018 0.00473 -0.01053 -0.00563 1.90885 A41 1.81693 -0.00007 -0.00520 0.01513 0.00984 1.82676 A42 2.09972 0.00054 0.00092 -0.00199 -0.00113 2.09860 A43 1.45799 -0.00164 -0.00182 -0.00232 -0.00422 1.45377 A44 2.01067 -0.00079 -0.00155 0.00037 -0.00107 2.00960 A45 2.05838 0.00174 0.00496 0.00945 0.01438 2.07276 A46 0.74732 -0.00068 0.00156 0.00219 0.00375 0.75107 A47 2.39050 -0.00187 -0.00954 -0.00057 -0.01002 2.38049 A48 1.91245 0.00066 -0.00077 0.00223 0.00146 1.91390 A49 1.80510 -0.00003 0.00591 -0.00840 -0.00249 1.80261 A50 1.98456 -0.00059 -0.00047 0.00152 0.00098 1.98554 D1 2.32437 0.00128 -0.00061 -0.00438 -0.00503 2.31934 D2 0.21658 -0.00029 -0.00053 -0.00389 -0.00442 0.21216 D3 -1.29345 0.00209 0.00426 0.00324 0.00749 -1.28595 D4 0.21199 0.00009 -0.00145 -0.00094 -0.00238 0.20961 D5 -1.89580 -0.00148 -0.00136 -0.00044 -0.00177 -1.89757 D6 2.87736 0.00090 0.00343 0.00668 0.01014 2.88750 D7 -1.80114 -0.00007 -0.00260 0.00806 0.00541 -1.79573 D8 2.37425 -0.00164 -0.00251 0.00856 0.00602 2.38028 D9 0.86423 0.00074 0.00228 0.01568 0.01794 0.88217 D10 -0.21973 0.00064 0.00067 0.00479 0.00545 -0.21428 D11 -2.47571 0.00023 0.00258 0.00422 0.00680 -2.46891 D12 1.22938 0.00088 0.00204 0.00298 0.00501 1.23440 D13 -1.02660 0.00046 0.00395 0.00240 0.00636 -1.02023 D14 -2.37886 0.00035 0.00002 -0.01389 -0.01393 -2.39279 D15 1.64835 -0.00007 0.00193 -0.01447 -0.01258 1.63577 D16 -0.20513 -0.00008 0.00135 0.00088 0.00222 -0.20291 D17 1.84426 -0.00002 0.00208 -0.00022 0.00183 1.84609 D18 -2.26571 -0.00037 0.00128 -0.00074 0.00053 -2.26519 D19 -1.68807 -0.00016 -0.00069 0.00333 0.00269 -1.68538 D20 0.36132 -0.00011 0.00004 0.00222 0.00229 0.36361 D21 2.53453 -0.00046 -0.00076 0.00171 0.00099 2.53552 D22 1.89744 0.00068 0.00212 0.01521 0.01733 1.91477 D23 -2.33636 0.00074 0.00284 0.01410 0.01693 -2.31942 D24 -0.16314 0.00039 0.00204 0.01359 0.01563 -0.14751 D25 -0.38767 -0.00013 -0.00031 -0.00376 -0.00405 -0.39173 D26 -1.97132 -0.00042 -0.00661 0.02475 0.01812 -1.95320 D27 1.16434 -0.00065 -0.00735 0.01246 0.00508 1.16942 D28 1.47403 -0.00059 0.00022 0.01013 0.01043 1.48447 D29 -0.10961 -0.00088 -0.00608 0.03864 0.03261 -0.07701 D30 3.02605 -0.00112 -0.00682 0.02635 0.01957 3.04561 D31 -2.10657 -0.00073 -0.00152 -0.00462 -0.00608 -2.11264 D32 2.59297 -0.00102 -0.00781 0.02389 0.01610 2.60907 D33 -0.55455 -0.00125 -0.00856 0.01161 0.00306 -0.55150 D34 -0.20962 -0.00002 0.00146 0.00082 0.00228 -0.20734 D35 1.82326 0.00007 0.00218 -0.00165 0.00052 1.82378 D36 -2.27511 -0.00017 0.00154 -0.00087 0.00064 -2.27447 D37 1.27860 0.00058 -0.00006 0.00818 0.00815 1.28674 D38 -2.97170 0.00067 0.00066 0.00571 0.00639 -2.96532 D39 -0.78689 0.00043 0.00001 0.00649 0.00651 -0.78038 D40 -2.59148 -0.00043 -0.00512 -0.01956 -0.02465 -2.61613 D41 -0.55859 -0.00035 -0.00440 -0.02203 -0.02641 -0.58501 D42 1.62622 -0.00058 -0.00505 -0.02125 -0.02629 1.59993 D43 -0.21574 0.00034 0.00055 0.00466 0.00519 -0.21055 D44 2.45615 0.00007 0.00183 -0.00981 -0.00799 2.44816 D45 -1.74198 0.00036 0.00165 0.00005 0.00171 -1.74026 D46 0.92991 0.00008 0.00294 -0.01442 -0.01147 0.91844 D47 1.80984 0.00041 0.00264 0.01456 0.01720 1.82705 D48 -1.80145 0.00014 0.00392 0.00009 0.00402 -1.79743 D49 -0.37037 0.00006 -0.00062 -0.00072 -0.00128 -0.37165 D50 1.24222 0.00050 -0.00366 -0.01064 -0.01420 1.22802 D51 -1.38426 0.00023 -0.02462 0.08994 0.06518 -1.31908 D52 1.89946 0.00064 0.00666 0.01932 0.02603 1.92550 D53 -2.77113 0.00108 0.00363 0.00941 0.01311 -2.75802 D54 0.88558 0.00082 -0.01734 0.10998 0.09249 0.97807 D55 -1.85201 0.00046 0.00256 -0.00260 0.00008 -1.85193 D56 -0.23942 0.00090 -0.00048 -0.01252 -0.01284 -0.25226 D57 -2.86590 0.00063 -0.02144 0.08805 0.06653 -2.79936 D58 0.23283 -0.00048 -0.00066 -0.00481 -0.00546 0.22737 D59 -2.43744 -0.00003 -0.00128 0.00830 0.00702 -2.43042 D60 2.42943 -0.00059 -0.00223 -0.00569 -0.00792 2.42151 D61 -0.24084 -0.00014 -0.00285 0.00742 0.00456 -0.23628 D62 0.22625 0.00009 -0.00149 -0.00100 -0.00247 0.22377 D63 -1.81418 0.00024 -0.00135 0.00003 -0.00131 -1.81549 D64 2.28827 0.00011 -0.00228 0.00313 0.00086 2.28913 D65 -1.82554 0.00005 -0.00197 0.00028 -0.00168 -1.82722 D66 2.41722 0.00020 -0.00183 0.00131 -0.00052 2.41670 D67 0.23648 0.00007 -0.00276 0.00441 0.00166 0.23814 D68 2.29220 -0.00007 -0.00222 0.00127 -0.00094 2.29126 D69 0.25178 0.00008 -0.00208 0.00231 0.00022 0.25200 D70 -1.92896 -0.00005 -0.00302 0.00541 0.00239 -1.92656 D71 0.46851 0.00051 0.00100 0.00480 0.00578 0.47429 D72 2.52952 -0.00046 -0.00251 0.01882 0.01626 2.54578 D73 -1.48510 0.00027 -0.00200 0.02000 0.01798 -1.46712 D74 -1.16744 0.00240 -0.00234 0.00643 0.00415 -1.16329 D75 0.89357 0.00144 -0.00585 0.02044 0.01463 0.90820 D76 -3.12105 0.00217 -0.00533 0.02163 0.01636 -3.10469 D77 3.00142 0.00059 -0.00524 0.03070 0.02561 3.02703 D78 -1.22076 -0.00038 -0.00876 0.04472 0.03610 -1.18466 D79 1.04781 0.00035 -0.00824 0.04590 0.03782 1.08563 D80 -1.22660 -0.00005 0.00329 0.00555 0.00885 -1.21775 D81 -0.21848 -0.00018 0.00140 -0.00887 -0.00744 -0.22592 D82 1.52296 -0.00031 0.02104 -0.07449 -0.05312 1.46984 D83 0.46310 -0.00155 0.00542 -0.03013 -0.02472 0.43839 D84 -0.56758 -0.00083 0.00390 -0.00724 -0.00333 -0.57091 D85 -2.67231 -0.00130 0.00620 -0.01732 -0.01109 -2.68340 D86 0.69897 0.00137 -0.00613 0.01555 0.00935 0.70832 D87 2.25545 0.00015 -0.01183 0.00997 -0.00187 2.25357 D88 -2.75023 0.00067 0.00248 0.01710 0.01973 -2.73050 D89 -0.02775 -0.00070 0.00071 0.00644 0.00724 -0.02051 D90 -0.83342 -0.00017 -0.00058 0.00324 0.00271 -0.83071 D91 -2.95527 0.00021 -0.00302 0.00508 0.00224 -2.95303 Item Value Threshold Converged? Maximum Force 0.004705 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.049327 0.001800 NO RMS Displacement 0.009314 0.001200 NO Predicted change in Energy=-3.246633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.754468 -0.330606 -0.269512 2 6 0 -4.205797 0.446061 1.098051 3 6 0 -4.051805 0.753540 -1.110508 4 6 0 -6.161839 -0.078458 0.320614 5 6 0 -5.582861 0.349230 1.701447 6 6 0 -3.830384 1.638311 0.146351 7 6 0 -2.808215 0.310659 1.394635 8 6 0 -4.445365 -1.763553 -0.500908 9 8 0 -3.712150 -2.169840 -1.381260 10 8 0 -2.345147 1.137315 0.286001 11 6 0 -2.541489 0.497936 -1.166461 12 1 0 -6.720675 0.716047 -0.188786 13 1 0 -6.805503 -0.964284 0.358102 14 1 0 -5.682430 -0.417165 2.480156 15 1 0 -5.983100 1.286222 2.110843 16 1 0 -4.547425 1.115311 -2.008515 17 1 0 -3.917705 2.693326 0.282579 18 1 0 -2.184547 -0.528948 -1.165324 19 1 0 -1.968618 1.159900 -1.810129 20 1 0 -2.177555 -0.426891 1.782307 21 1 0 -4.916226 -2.473055 0.202419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.665677 0.000000 3 C 1.541552 2.235171 0.000000 4 C 1.546778 2.169247 2.681898 0.000000 5 C 2.243455 1.506576 3.227180 1.557186 0.000000 6 C 2.214386 1.571028 1.552914 2.900577 2.674178 7 C 2.639793 1.435106 2.831679 3.542842 2.791825 8 C 1.484057 2.737965 2.619591 2.541796 3.257010 9 O 2.388554 3.637802 2.955474 3.642971 4.398676 10 O 2.875450 2.144592 2.238349 4.005801 3.620409 11 C 2.527503 2.810805 1.532814 3.956079 4.182936 12 H 2.228894 2.837861 2.823799 1.096825 2.236550 13 H 2.236558 3.048782 3.562385 1.095626 2.241594 14 H 2.903322 2.199050 4.113679 2.237895 1.097116 15 H 3.128859 2.211431 3.793514 2.258144 1.098067 16 H 2.271051 3.196148 1.087627 3.075103 3.927191 17 H 3.185772 2.407944 2.391954 3.566563 3.206356 18 H 2.728793 3.187312 2.265929 4.269638 4.531899 19 H 3.515120 3.737920 2.234786 4.863816 5.104029 20 H 3.295407 2.311712 3.643434 4.258224 3.493567 21 H 2.199767 3.134981 3.589139 2.701781 3.264472 6 7 8 9 10 6 C 0.000000 7 C 2.089426 0.000000 8 C 3.517075 3.252030 0.000000 9 O 4.104825 3.830870 1.215604 0.000000 10 O 1.573667 1.458376 3.666766 3.947877 0.000000 11 C 2.164527 2.581750 3.030187 2.921235 1.599063 12 H 3.052321 4.240154 3.379774 4.336077 4.421327 13 H 3.958493 4.321827 2.635712 3.748009 4.931196 14 H 3.619627 3.157403 3.497118 4.675939 4.285812 15 H 2.935538 3.397730 4.299651 5.412611 4.072704 16 H 2.330477 3.905605 3.251330 3.447223 3.180459 17 H 1.067352 2.853899 4.555880 5.144026 2.212266 18 H 3.020974 2.765374 2.660262 2.252271 2.215529 19 H 2.742784 3.420037 4.049063 3.782988 2.129800 20 H 3.110185 1.044988 3.484637 3.924411 2.171119 21 H 4.252708 3.689737 1.104433 2.012406 4.433081 11 12 13 14 15 11 C 0.000000 12 H 4.297559 0.000000 13 H 4.758591 1.769123 0.000000 14 H 4.899055 3.079834 2.462467 0.000000 15 H 4.817344 2.481413 2.968708 1.768706 0.000000 16 H 2.261412 2.862488 3.876146 4.876975 4.365717 17 H 2.968741 3.462435 4.660815 4.197470 3.096505 18 H 1.087153 4.804175 4.885036 5.053435 5.334521 19 H 1.086594 5.040615 5.710415 5.889489 5.613025 20 H 3.111750 5.082465 4.871863 3.573687 4.186271 21 H 4.042276 3.685030 2.422806 3.162569 4.348847 16 17 18 19 20 16 H 0.000000 17 H 2.852332 0.000000 18 H 2.999625 3.934884 0.000000 19 H 2.586811 3.244960 1.820606 0.000000 20 H 4.729165 3.874669 2.949405 3.932831 0.000000 21 H 4.230911 5.262601 3.621097 5.092849 3.766053 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676376 0.437335 0.317092 2 6 0 -0.322952 -0.986512 -0.471724 3 6 0 0.567464 0.204039 1.197329 4 6 0 -2.020647 -0.247459 0.658436 5 6 0 -1.762972 -1.410627 -0.344297 6 6 0 0.697923 -1.258231 0.691080 7 6 0 0.792159 -0.959041 -1.374666 8 6 0 -0.820708 1.705639 -0.439874 9 8 0 -0.045938 2.639046 -0.361293 10 8 0 1.812789 -0.843824 -0.339341 11 6 0 1.845754 0.558096 0.429125 12 1 0 -2.099552 -0.574219 1.702479 13 1 0 -2.908421 0.353150 0.431450 14 1 0 -2.341584 -1.331235 -1.273042 15 1 0 -1.921283 -2.421207 0.054976 16 1 0 0.511589 0.461758 2.252503 17 1 0 0.939481 -2.158771 1.210616 18 1 0 1.814292 1.371196 -0.291832 19 1 0 2.771892 0.510635 0.995430 20 1 0 0.990346 -0.592082 -2.332823 21 1 0 -1.689441 1.759564 -1.119703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5465121 1.4870179 1.0122382 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 365.0910985885 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999497 0.001242 -0.000242 -0.031697 Ang= 3.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.985941313765E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0027 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 -0.002048350 0.000683847 0.002815405 2 6 -0.002539441 -0.001372710 0.000423114 3 6 -0.003062793 -0.000090324 -0.003110231 4 6 -0.001068638 -0.000029212 -0.001454216 5 6 -0.000445978 0.002153576 0.000878445 6 6 -0.003029301 0.000837506 -0.000400516 7 6 0.004298135 -0.000425003 0.000873842 8 6 0.001768370 -0.001513139 -0.001266543 9 8 -0.000105420 0.000738600 0.000108905 10 8 0.003688111 0.001205198 0.001786283 11 6 0.002716183 0.001406304 0.000389872 12 1 -0.000086520 -0.000141752 -0.000282188 13 1 -0.000040103 -0.000014722 -0.000326572 14 1 0.000326755 -0.000484825 0.000757005 15 1 0.000458831 -0.000483310 -0.000077035 16 1 -0.000390843 -0.000000740 -0.000036567 17 1 -0.000534811 -0.000152532 0.000098677 18 1 0.000213852 -0.001187150 -0.000547382 19 1 0.000800548 -0.001006677 -0.001007955 20 1 -0.000346000 -0.000718256 0.000271620 21 1 -0.000572589 0.000595323 0.000106036 ------------------------------------------------------------------- Cartesian Forces: Max 0.004298135 RMS 0.001389935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008191300 RMS 0.001355195 Search for a local minimum. Step number 29 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 28 29 DE= -2.32D-04 DEPred=-3.25D-04 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 4.4234D+00 6.1843D-01 Trust test= 7.16D-01 RLast= 2.06D-01 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 -1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00383 0.00543 0.00746 0.01210 0.01461 Eigenvalues --- 0.01675 0.02290 0.02336 0.02637 0.03271 Eigenvalues --- 0.03443 0.03500 0.04239 0.04915 0.05146 Eigenvalues --- 0.05259 0.05640 0.05917 0.06102 0.06173 Eigenvalues --- 0.06826 0.07071 0.07803 0.07866 0.08192 Eigenvalues --- 0.09734 0.09989 0.10895 0.11479 0.12208 Eigenvalues --- 0.13646 0.14656 0.15423 0.16609 0.17127 Eigenvalues --- 0.20400 0.23918 0.25185 0.26499 0.29359 Eigenvalues --- 0.30114 0.32911 0.33712 0.35147 0.36515 Eigenvalues --- 0.36672 0.37203 0.37221 0.37231 0.37529 Eigenvalues --- 0.37695 0.38721 0.40521 0.46387 0.52249 Eigenvalues --- 0.83896 2.72930 RFO step: Lambda=-2.25314578D-04 EMin= 3.83440819D-03 Quartic linear search produced a step of -0.21346. Iteration 1 RMS(Cart)= 0.00605370 RMS(Int)= 0.00004388 Iteration 2 RMS(Cart)= 0.00003374 RMS(Int)= 0.00003154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14767 0.00007 -0.00033 -0.00125 -0.00160 3.14608 R2 2.91311 -0.00066 -0.00011 0.00163 0.00151 2.91462 R3 2.92299 0.00036 -0.00036 0.00012 -0.00023 2.92276 R4 2.80446 -0.00033 0.00113 -0.00094 0.00016 2.80462 R5 2.84702 0.00008 -0.00033 -0.00027 -0.00061 2.84640 R6 2.96881 0.00057 0.00062 -0.00137 -0.00073 2.96808 R7 2.71196 0.00819 -0.00008 0.00471 0.00461 2.71657 R8 2.93458 0.00023 -0.00236 0.00237 0.00002 2.93460 R9 2.05532 0.00021 -0.00078 0.00206 0.00128 2.05660 R10 2.94266 0.00232 -0.00012 0.00419 0.00406 2.94672 R11 2.07270 0.00007 0.00010 -0.00014 -0.00004 2.07266 R12 2.07043 0.00002 0.00013 -0.00084 -0.00070 2.06973 R13 2.07325 0.00085 -0.00015 0.00188 0.00172 2.07497 R14 2.07505 -0.00061 0.00034 -0.00249 -0.00215 2.07290 R15 2.01700 -0.00009 0.00021 -0.00123 -0.00102 2.01598 R16 6.14545 0.00063 -0.01430 0.03410 0.01982 6.16527 R17 2.75593 0.00145 -0.00272 0.00444 0.00170 2.75764 R18 1.97474 0.00040 0.00058 -0.00104 -0.00046 1.97428 R19 2.29716 -0.00002 -0.00154 0.00076 -0.00078 2.29638 R20 2.08708 -0.00007 0.00014 -0.00138 -0.00124 2.08584 R21 5.52033 0.00198 -0.00164 0.00605 0.00444 5.52477 R22 3.02179 0.00244 -0.00013 0.00026 0.00013 3.02192 R23 2.05442 0.00119 -0.00105 0.00446 0.00341 2.05783 R24 2.05336 0.00041 0.00038 -0.00052 -0.00014 2.05323 A1 1.54063 0.00108 0.00012 0.00206 0.00221 1.54284 A2 1.48114 0.00043 0.00007 0.00094 0.00098 1.48212 A3 2.10555 -0.00159 -0.00321 0.01035 0.00713 2.11267 A4 2.10392 -0.00128 0.00058 -0.00132 -0.00075 2.10317 A5 2.09331 0.00084 -0.00096 -0.00455 -0.00551 2.08780 A6 1.98931 0.00025 0.00186 -0.00034 0.00150 1.99080 A7 1.56857 0.00045 -0.00011 0.00046 0.00037 1.56895 A8 1.50596 -0.00111 -0.00102 -0.00153 -0.00258 1.50338 A9 2.03361 0.00023 -0.00240 0.00457 0.00217 2.03578 A10 2.10577 -0.00232 0.00008 -0.00272 -0.00265 2.10312 A11 2.50026 -0.00094 -0.00017 -0.00170 -0.00184 2.49842 A12 1.53487 0.00319 0.00251 0.00129 0.00382 1.53869 A13 1.59494 -0.00086 -0.00016 -0.00395 -0.00413 1.59081 A14 2.06764 -0.00013 0.00045 -0.00186 -0.00141 2.06624 A15 2.14565 0.00054 0.00015 -0.00056 -0.00040 2.14525 A16 1.61560 -0.00044 -0.00017 -0.00161 -0.00177 1.61383 A17 1.98720 -0.00020 0.00020 -0.00068 -0.00048 1.98672 A18 1.99961 0.00030 -0.00016 0.00036 0.00020 1.99981 A19 1.98485 0.00071 0.00010 0.00118 0.00128 1.98613 A20 1.99342 -0.00016 -0.00020 0.00150 0.00130 1.99472 A21 1.87782 -0.00019 0.00017 -0.00069 -0.00052 1.87730 A22 1.57315 -0.00024 0.00000 -0.00075 -0.00077 1.57238 A23 1.99558 -0.00040 0.00016 -0.00293 -0.00277 1.99281 A24 2.01268 0.00027 -0.00059 0.00157 0.00099 2.01367 A25 1.98645 0.00017 0.00030 0.00050 0.00081 1.98726 A26 2.01468 0.00027 -0.00017 0.00168 0.00150 2.01619 A27 1.87379 -0.00007 0.00025 -0.00013 0.00011 1.87390 A28 1.59464 0.00067 0.00057 0.00192 0.00250 1.59714 A29 2.28268 -0.00050 0.00024 -0.00315 -0.00291 2.27977 A30 2.28471 -0.00006 0.00059 -0.00265 -0.00206 2.28265 A31 0.98778 -0.00077 0.00325 -0.00624 -0.00300 0.98478 A32 1.66959 0.00433 0.00103 -0.00068 0.00044 1.67004 A33 2.39057 -0.00167 0.00354 -0.01718 -0.01339 2.37718 A34 1.64917 0.00237 0.00265 -0.00020 0.00247 1.65164 A35 1.64074 -0.00058 0.00656 -0.01806 -0.01147 1.62927 A36 2.08341 -0.00263 0.00316 0.00366 0.00703 2.09043 A37 0.92494 0.00238 0.00322 -0.00756 -0.00434 0.92060 A38 2.16671 0.00117 -0.00117 0.00137 0.00020 2.16691 A39 2.01772 -0.00188 0.00096 -0.00279 -0.00183 2.01590 A40 1.90885 -0.00139 0.00120 -0.00720 -0.00603 1.90282 A41 1.82676 -0.00081 -0.00210 0.01381 0.01173 1.83849 A42 2.09860 0.00072 0.00024 0.00143 0.00167 2.10027 A43 1.45377 0.00259 0.00090 0.00290 0.00384 1.45761 A44 2.00960 -0.00164 0.00023 -0.00643 -0.00624 2.00336 A45 2.07276 -0.00037 -0.00307 0.00874 0.00568 2.07844 A46 0.75107 0.00000 -0.00080 0.00198 0.00116 0.75223 A47 2.38049 -0.00083 0.00214 -0.00811 -0.00598 2.37451 A48 1.91390 0.00100 -0.00031 0.00418 0.00388 1.91779 A49 1.80261 0.00142 0.00053 0.00106 0.00159 1.80419 A50 1.98554 -0.00083 -0.00021 -0.00126 -0.00147 1.98407 D1 2.31934 -0.00181 0.00107 0.00081 0.00188 2.32123 D2 0.21216 0.00051 0.00094 0.00352 0.00446 0.21662 D3 -1.28595 -0.00248 -0.00160 0.00331 0.00170 -1.28425 D4 0.20961 -0.00034 0.00051 0.00248 0.00299 0.21261 D5 -1.89757 0.00197 0.00038 0.00519 0.00557 -1.89200 D6 2.88750 -0.00102 -0.00217 0.00498 0.00281 2.89031 D7 -1.79573 -0.00061 -0.00116 0.00049 -0.00066 -1.79639 D8 2.38028 0.00170 -0.00129 0.00320 0.00192 2.38219 D9 0.88217 -0.00129 -0.00383 0.00299 -0.00084 0.88132 D10 -0.21428 -0.00052 -0.00116 -0.00324 -0.00439 -0.21867 D11 -2.46891 -0.00051 -0.00145 0.00117 -0.00028 -2.46919 D12 1.23440 0.00076 -0.00107 -0.00078 -0.00185 1.23255 D13 -1.02023 0.00077 -0.00136 0.00363 0.00226 -1.01797 D14 -2.39279 0.00036 0.00297 -0.01550 -0.01249 -2.40528 D15 1.63577 0.00037 0.00269 -0.01109 -0.00838 1.62739 D16 -0.20291 0.00049 -0.00047 -0.00208 -0.00254 -0.20545 D17 1.84609 0.00101 -0.00039 -0.00177 -0.00216 1.84393 D18 -2.26519 0.00082 -0.00011 -0.00302 -0.00312 -2.26831 D19 -1.68538 -0.00121 -0.00057 -0.00524 -0.00582 -1.69121 D20 0.36361 -0.00070 -0.00049 -0.00493 -0.00544 0.35818 D21 2.53552 -0.00088 -0.00021 -0.00618 -0.00640 2.52912 D22 1.91477 -0.00102 -0.00370 0.00976 0.00607 1.92083 D23 -2.31942 -0.00051 -0.00361 0.01006 0.00645 -2.31297 D24 -0.14751 -0.00069 -0.00334 0.00882 0.00548 -0.14203 D25 -0.39173 0.00002 0.00087 -0.00085 0.00001 -0.39172 D26 -1.95320 0.00127 -0.00387 0.01564 0.01179 -1.94141 D27 1.16942 0.00151 -0.00108 0.01614 0.01506 1.18448 D28 1.48447 0.00096 -0.00223 0.00657 0.00430 1.48876 D29 -0.07701 0.00220 -0.00696 0.02306 0.01608 -0.06093 D30 3.04561 0.00245 -0.00418 0.02356 0.01935 3.06496 D31 -2.11264 0.00016 0.00130 -0.00741 -0.00614 -2.11878 D32 2.60907 0.00141 -0.00344 0.00909 0.00565 2.61472 D33 -0.55150 0.00166 -0.00065 0.00958 0.00892 -0.54258 D34 -0.20734 0.00047 -0.00049 -0.00218 -0.00267 -0.21001 D35 1.82378 0.00045 -0.00011 -0.00267 -0.00277 1.82101 D36 -2.27447 0.00023 -0.00014 -0.00409 -0.00422 -2.27868 D37 1.28674 -0.00045 -0.00174 -0.00356 -0.00531 1.28143 D38 -2.96532 -0.00047 -0.00136 -0.00405 -0.00542 -2.97074 D39 -0.78038 -0.00069 -0.00139 -0.00547 -0.00687 -0.78724 D40 -2.61613 0.00045 0.00526 -0.01078 -0.00552 -2.62166 D41 -0.58501 0.00043 0.00564 -0.01127 -0.00563 -0.59064 D42 1.59993 0.00021 0.00561 -0.01269 -0.00707 1.59286 D43 -0.21055 -0.00045 -0.00111 -0.00346 -0.00456 -0.21511 D44 2.44816 -0.00015 0.00171 -0.01086 -0.00915 2.43901 D45 -1.74026 -0.00052 -0.00037 -0.00333 -0.00371 -1.74397 D46 0.91844 -0.00021 0.00245 -0.01073 -0.00829 0.91015 D47 1.82705 -0.00043 -0.00367 0.00112 -0.00255 1.82450 D48 -1.79743 -0.00012 -0.00086 -0.00628 -0.00713 -1.80456 D49 -0.37165 -0.00006 0.00027 0.00212 0.00238 -0.36927 D50 1.22802 -0.00013 0.00303 0.00182 0.00482 1.23285 D51 -1.31908 -0.00008 -0.01391 0.02507 0.01120 -1.30788 D52 1.92550 -0.00017 -0.00556 0.01031 0.00474 1.93023 D53 -2.75802 -0.00023 -0.00280 0.01001 0.00718 -2.75084 D54 0.97807 -0.00019 -0.01974 0.03326 0.01355 0.99162 D55 -1.85193 -0.00040 -0.00002 0.00356 0.00352 -1.84842 D56 -0.25226 -0.00047 0.00274 0.00326 0.00596 -0.24630 D57 -2.79936 -0.00042 -0.01420 0.02651 0.01233 -2.78703 D58 0.22737 0.00053 0.00117 0.00348 0.00464 0.23201 D59 -2.43042 0.00042 -0.00150 0.01112 0.00961 -2.42080 D60 2.42151 -0.00007 0.00169 -0.00241 -0.00073 2.42078 D61 -0.23628 -0.00018 -0.00097 0.00522 0.00425 -0.23203 D62 0.22377 -0.00054 0.00053 0.00225 0.00277 0.22654 D63 -1.81549 -0.00001 0.00028 0.00578 0.00605 -1.80944 D64 2.28913 -0.00029 -0.00018 0.00406 0.00387 2.29300 D65 -1.82722 -0.00028 0.00036 0.00352 0.00387 -1.82335 D66 2.41670 0.00025 0.00011 0.00705 0.00716 2.42386 D67 0.23814 -0.00004 -0.00035 0.00533 0.00497 0.24311 D68 2.29126 -0.00048 0.00020 0.00223 0.00243 2.29369 D69 0.25200 0.00005 -0.00005 0.00576 0.00572 0.25771 D70 -1.92656 -0.00023 -0.00051 0.00405 0.00353 -1.92303 D71 0.47429 -0.00082 -0.00123 -0.00107 -0.00230 0.47199 D72 2.54578 0.00154 -0.00347 0.00553 0.00210 2.54787 D73 -1.46712 0.00099 -0.00384 0.01209 0.00829 -1.45883 D74 -1.16329 -0.00444 -0.00089 -0.00018 -0.00109 -1.16438 D75 0.90820 -0.00207 -0.00312 0.00642 0.00330 0.91150 D76 -3.10469 -0.00262 -0.00349 0.01299 0.00949 -3.09520 D77 3.02703 -0.00200 -0.00547 -0.00149 -0.00701 3.02003 D78 -1.18466 0.00036 -0.00771 0.00511 -0.00261 -1.18727 D79 1.08563 -0.00019 -0.00807 0.01167 0.00358 1.08921 D80 -1.21775 -0.00002 -0.00189 -0.00208 -0.00394 -1.22169 D81 -0.22592 -0.00051 0.00159 -0.00838 -0.00677 -0.23270 D82 1.46984 -0.00020 0.01134 -0.02884 -0.01759 1.45225 D83 0.43839 0.00351 0.00528 -0.01121 -0.00595 0.43244 D84 -0.57091 0.00146 0.00071 0.00211 0.00281 -0.56810 D85 -2.68340 0.00328 0.00237 -0.01168 -0.00933 -2.69273 D86 0.70832 -0.00209 -0.00200 -0.00041 -0.00243 0.70589 D87 2.25357 -0.00012 0.00040 -0.00218 -0.00180 2.25177 D88 -2.73050 -0.00063 -0.00421 0.00942 0.00518 -2.72532 D89 -0.02051 0.00115 -0.00154 0.01051 0.00894 -0.01157 D90 -0.83071 0.00072 -0.00058 0.00676 0.00615 -0.82456 D91 -2.95303 0.00039 -0.00048 0.00556 0.00504 -2.94799 Item Value Threshold Converged? Maximum Force 0.008191 0.000450 NO RMS Force 0.001355 0.000300 NO Maximum Displacement 0.033100 0.001800 NO RMS Displacement 0.006063 0.001200 NO Predicted change in Energy=-1.301792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.754212 -0.331777 -0.266041 2 6 0 -4.204082 0.447355 1.098500 3 6 0 -4.052521 0.749095 -1.113504 4 6 0 -6.161469 -0.076747 0.322804 5 6 0 -5.579444 0.350423 1.704942 6 6 0 -3.836815 1.637579 0.141740 7 6 0 -2.803852 0.315235 1.395881 8 6 0 -4.448736 -1.764328 -0.505121 9 8 0 -3.710847 -2.167378 -1.382480 10 8 0 -2.341913 1.146523 0.289055 11 6 0 -2.534184 0.499764 -1.160759 12 1 0 -6.718084 0.718475 -0.187867 13 1 0 -6.807013 -0.960771 0.359586 14 1 0 -5.674522 -0.417919 2.483578 15 1 0 -5.978402 1.285403 2.117131 16 1 0 -4.551302 1.106467 -2.012342 17 1 0 -3.935221 2.691470 0.274834 18 1 0 -2.177915 -0.529261 -1.157423 19 1 0 -1.960727 1.157981 -1.807617 20 1 0 -2.181458 -0.431382 1.778874 21 1 0 -4.930585 -2.475150 0.188331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.664832 0.000000 3 C 1.542351 2.237628 0.000000 4 C 1.546657 2.169736 2.681912 0.000000 5 C 2.243029 1.506250 3.230181 1.559337 0.000000 6 C 2.210490 1.570639 1.552923 2.894082 2.671540 7 C 2.642824 1.437544 2.836269 3.546651 2.792968 8 C 1.484142 2.742809 2.616182 2.542998 3.261142 9 O 2.388405 3.638045 2.948712 3.644761 4.400358 10 O 2.883174 2.147489 2.247510 4.010802 3.622171 11 C 2.533872 2.809904 1.539398 3.961126 4.184275 12 H 2.228437 2.836980 2.821873 1.096806 2.239350 13 H 2.236299 3.050257 3.561020 1.095254 2.244134 14 H 2.900826 2.197574 4.114827 2.241085 1.098027 15 H 3.129444 2.210915 3.799163 2.260216 1.096930 16 H 2.271406 3.198802 1.088306 3.073359 3.930252 17 H 3.178572 2.405570 2.390411 3.552676 3.198310 18 H 2.733290 3.185643 2.269421 4.273704 4.531819 19 H 3.521278 3.739405 2.241559 4.869238 5.107381 20 H 3.287958 2.307833 3.641463 4.252810 3.487549 21 H 2.198092 3.145990 3.586297 2.699166 3.271848 6 7 8 9 10 6 C 0.000000 7 C 2.094869 0.000000 8 C 3.516510 3.262520 0.000000 9 O 4.100830 3.834749 1.215191 0.000000 10 O 1.580371 1.459278 3.680010 3.956001 0.000000 11 C 2.165173 2.577437 3.036689 2.923584 1.599133 12 H 3.042220 4.241707 3.378594 4.335750 4.422845 13 H 3.952335 4.327516 2.637213 3.751925 4.937893 14 H 3.617519 3.156159 3.499669 4.675792 4.285988 15 H 2.934722 3.396939 4.303131 5.413943 4.072494 16 H 2.330803 3.910961 3.244025 3.438191 3.190523 17 H 1.066811 2.860636 4.552600 5.138622 2.219391 18 H 3.022411 2.761219 2.665993 2.254764 2.219785 19 H 2.747674 3.418111 4.052971 3.781755 2.131072 20 H 3.114645 1.044746 3.483379 3.917508 2.176026 21 H 4.255942 3.710447 1.103776 2.012445 4.452851 11 12 13 14 15 11 C 0.000000 12 H 4.301090 0.000000 13 H 4.764628 1.768469 0.000000 14 H 4.897454 3.084968 2.467502 0.000000 15 H 4.819173 2.486272 2.969993 1.768596 0.000000 16 H 2.272014 2.859055 3.871402 4.878388 4.372777 17 H 2.971095 3.442547 4.646853 4.191899 3.089608 18 H 1.088959 4.807289 4.890406 5.049311 5.334737 19 H 1.086521 5.044721 5.715975 5.889829 5.617971 20 H 3.103691 5.076537 4.867278 3.563465 4.180736 21 H 4.051283 3.679120 2.417365 3.170773 4.354302 16 17 18 19 20 16 H 0.000000 17 H 2.850081 0.000000 18 H 3.006570 3.938603 0.000000 19 H 2.599163 3.253739 1.821183 0.000000 20 H 4.728051 3.884589 2.937930 3.929086 0.000000 21 H 4.220759 5.262338 3.629702 5.099364 3.776839 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683453 0.430577 0.312496 2 6 0 -0.311332 -0.990481 -0.470948 3 6 0 0.561626 0.218122 1.197644 4 6 0 -2.019421 -0.269024 0.655856 5 6 0 -1.746384 -1.431111 -0.347409 6 6 0 0.704510 -1.245758 0.699438 7 6 0 0.807698 -0.955511 -1.372659 8 6 0 -0.841056 1.700501 -0.439255 9 8 0 -0.071689 2.638077 -0.363647 10 8 0 1.826027 -0.832915 -0.334647 11 6 0 1.843859 0.574683 0.424023 12 1 0 -2.093469 -0.594561 1.700616 13 1 0 -2.914002 0.320884 0.429330 14 1 0 -2.321421 -1.357199 -1.279896 15 1 0 -1.894958 -2.442842 0.049555 16 1 0 0.497800 0.480407 2.251941 17 1 0 0.945472 -2.141086 1.227085 18 1 0 1.802747 1.386487 -0.300625 19 1 0 2.769951 0.542665 0.991345 20 1 0 0.993906 -0.578776 -2.329159 21 1 0 -1.717002 1.750737 -1.108969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5458565 1.4843562 1.0105029 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 364.9327408347 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000878 0.000752 -0.005061 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.984428537677E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 1.0027 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 -0.001420475 0.000435884 0.001511265 2 6 -0.000870387 -0.001555701 -0.000232134 3 6 0.000425174 0.000301613 -0.001056921 4 6 -0.000506824 0.000179542 -0.000509177 5 6 -0.000742961 0.001238708 0.000249381 6 6 -0.000499521 0.000304567 0.000284774 7 6 0.001938756 0.000738122 0.000146699 8 6 0.001262975 -0.001163048 -0.000610421 9 8 0.000293660 0.000569133 -0.000215191 10 8 -0.000272175 -0.000207361 0.000587010 11 6 -0.000311208 0.001323454 -0.000032449 12 1 -0.000068890 -0.000079862 -0.000063694 13 1 -0.000067585 -0.000098868 -0.000138076 14 1 0.000120043 -0.000252161 0.000342389 15 1 0.000198906 -0.000116893 -0.000015638 16 1 0.000534498 -0.000305579 0.000244853 17 1 -0.000100388 0.000102187 0.000113926 18 1 -0.000057969 -0.000217181 -0.000161151 19 1 0.000375050 -0.000959281 -0.000842330 20 1 0.000294425 -0.000442322 0.000098834 21 1 -0.000525102 0.000205049 0.000298050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001938756 RMS 0.000641934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001788022 RMS 0.000287421 Search for a local minimum. Step number 30 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 27 28 29 30 DE= -1.51D-04 DEPred=-1.30D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 4.4234D+00 2.2224D-01 Trust test= 1.16D+00 RLast= 7.41D-02 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 -1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00342 0.00558 0.00718 0.01205 0.01467 Eigenvalues --- 0.01653 0.02328 0.02512 0.02691 0.03226 Eigenvalues --- 0.03352 0.03516 0.04173 0.04920 0.05145 Eigenvalues --- 0.05302 0.05700 0.05981 0.06109 0.06291 Eigenvalues --- 0.06822 0.07046 0.07142 0.07852 0.08170 Eigenvalues --- 0.09332 0.10004 0.10827 0.11428 0.11998 Eigenvalues --- 0.13800 0.14683 0.15536 0.16640 0.18277 Eigenvalues --- 0.21074 0.23537 0.25196 0.26452 0.28970 Eigenvalues --- 0.30351 0.32655 0.34264 0.34869 0.36602 Eigenvalues --- 0.36674 0.37103 0.37215 0.37244 0.37316 Eigenvalues --- 0.37619 0.38796 0.40643 0.46099 0.51797 Eigenvalues --- 0.83821 2.74897 RFO step: Lambda=-1.20157635D-04 EMin= 3.42064807D-03 Quartic linear search produced a step of 0.19027. Iteration 1 RMS(Cart)= 0.00535107 RMS(Int)= 0.00005883 Iteration 2 RMS(Cart)= 0.00004618 RMS(Int)= 0.00003196 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14608 -0.00016 -0.00030 -0.00427 -0.00458 3.14150 R2 2.91462 0.00066 0.00029 0.00451 0.00480 2.91942 R3 2.92276 0.00037 -0.00004 0.00094 0.00089 2.92365 R4 2.80462 0.00061 0.00003 0.00424 0.00426 2.80888 R5 2.84640 0.00052 -0.00012 0.00169 0.00157 2.84797 R6 2.96808 0.00007 -0.00014 0.00057 0.00043 2.96851 R7 2.71657 0.00179 0.00088 0.00835 0.00925 2.72582 R8 2.93460 0.00027 0.00000 0.00136 0.00138 2.93598 R9 2.05660 -0.00055 0.00024 -0.00102 -0.00078 2.05582 R10 2.94672 0.00044 0.00077 0.00191 0.00267 2.94939 R11 2.07266 0.00001 -0.00001 -0.00045 -0.00045 2.07221 R12 2.06973 0.00011 -0.00013 -0.00018 -0.00031 2.06942 R13 2.07497 0.00041 0.00033 0.00165 0.00198 2.07695 R14 2.07290 -0.00018 -0.00041 -0.00179 -0.00220 2.07070 R15 2.01598 0.00012 -0.00019 0.00005 -0.00014 2.01584 R16 6.16527 0.00028 0.00377 0.00804 0.01181 6.17708 R17 2.75764 0.00030 0.00032 -0.00126 -0.00094 2.75670 R18 1.97428 0.00053 -0.00009 0.00072 0.00063 1.97492 R19 2.29638 0.00009 -0.00015 -0.00013 -0.00028 2.29610 R20 2.08584 0.00028 -0.00024 0.00057 0.00034 2.08617 R21 5.52477 -0.00020 0.00084 -0.00726 -0.00640 5.51837 R22 3.02192 0.00074 0.00003 0.00198 0.00200 3.02393 R23 2.05783 0.00019 0.00065 0.00298 0.00363 2.06146 R24 2.05323 0.00012 -0.00003 -0.00145 -0.00148 2.05175 A1 1.54284 0.00011 0.00042 -0.00001 0.00041 1.54326 A2 1.48212 0.00017 0.00019 0.00218 0.00236 1.48449 A3 2.11267 -0.00017 0.00136 0.00090 0.00226 2.11493 A4 2.10317 0.00006 -0.00014 0.00031 0.00017 2.10334 A5 2.08780 -0.00032 -0.00105 -0.00350 -0.00456 2.08324 A6 1.99080 0.00023 0.00028 0.00196 0.00223 1.99303 A7 1.56895 0.00006 0.00007 0.00112 0.00118 1.57013 A8 1.50338 -0.00001 -0.00049 0.00153 0.00103 1.50441 A9 2.03578 -0.00023 0.00041 0.00151 0.00193 2.03771 A10 2.10312 -0.00028 -0.00050 -0.00712 -0.00763 2.09549 A11 2.49842 0.00031 -0.00035 0.00421 0.00378 2.50220 A12 1.53869 -0.00004 0.00073 -0.00213 -0.00138 1.53731 A13 1.59081 -0.00037 -0.00079 -0.00167 -0.00246 1.58834 A14 2.06624 0.00016 -0.00027 0.00329 0.00303 2.06926 A15 2.14525 0.00020 -0.00008 0.00200 0.00192 2.14717 A16 1.61383 -0.00011 -0.00034 -0.00085 -0.00119 1.61264 A17 1.98672 -0.00001 -0.00009 0.00050 0.00042 1.98714 A18 1.99981 0.00004 0.00004 -0.00005 -0.00001 1.99980 A19 1.98613 0.00011 0.00024 0.00015 0.00038 1.98651 A20 1.99472 0.00007 0.00025 0.00090 0.00115 1.99587 A21 1.87730 -0.00007 -0.00010 -0.00058 -0.00068 1.87662 A22 1.57238 -0.00008 -0.00015 -0.00003 -0.00019 1.57219 A23 1.99281 -0.00011 -0.00053 -0.00205 -0.00257 1.99024 A24 2.01367 0.00003 0.00019 0.00017 0.00035 2.01402 A25 1.98726 0.00005 0.00015 0.00003 0.00019 1.98745 A26 2.01619 0.00012 0.00029 0.00131 0.00158 2.01777 A27 1.87390 -0.00001 0.00002 0.00044 0.00046 1.87435 A28 1.59714 0.00016 0.00048 -0.00072 -0.00025 1.59690 A29 2.27977 -0.00014 -0.00055 -0.00033 -0.00088 2.27889 A30 2.28265 0.00013 -0.00039 0.00065 0.00025 2.28291 A31 0.98478 0.00004 -0.00057 -0.00185 -0.00241 0.98237 A32 1.67004 0.00008 0.00008 -0.00211 -0.00207 1.66797 A33 2.37718 -0.00005 -0.00255 -0.00843 -0.01112 2.36606 A34 1.65164 -0.00004 0.00047 -0.00209 -0.00163 1.65001 A35 1.62927 -0.00007 -0.00218 -0.01467 -0.01694 1.61234 A36 2.09043 -0.00007 0.00134 -0.00186 -0.00070 2.08974 A37 0.92060 0.00031 -0.00083 -0.00034 -0.00115 0.91945 A38 2.16691 -0.00009 0.00004 0.00109 0.00108 2.16799 A39 2.01590 -0.00028 -0.00035 -0.00540 -0.00572 2.01018 A40 1.90282 -0.00033 -0.00115 -0.00557 -0.00671 1.89611 A41 1.83849 -0.00001 0.00223 0.00758 0.00982 1.84832 A42 2.10027 0.00037 0.00032 0.00438 0.00470 2.10497 A43 1.45761 0.00046 0.00073 0.00273 0.00345 1.46106 A44 2.00336 0.00027 -0.00119 0.00100 -0.00018 2.00318 A45 2.07844 -0.00044 0.00108 -0.00048 0.00058 2.07902 A46 0.75223 -0.00038 0.00022 -0.00531 -0.00510 0.74713 A47 2.37451 -0.00090 -0.00114 -0.01011 -0.01127 2.36324 A48 1.91779 -0.00017 0.00074 -0.00230 -0.00157 1.91622 A49 1.80419 0.00123 0.00030 0.00725 0.00749 1.81169 A50 1.98407 -0.00056 -0.00028 -0.00868 -0.00898 1.97508 D1 2.32123 -0.00004 0.00036 -0.00534 -0.00497 2.31625 D2 0.21662 0.00024 0.00085 0.00196 0.00281 0.21943 D3 -1.28425 0.00026 0.00032 0.00374 0.00403 -1.28022 D4 0.21261 -0.00007 0.00057 -0.00546 -0.00489 0.20771 D5 -1.89200 0.00021 0.00106 0.00184 0.00289 -1.88911 D6 2.89031 0.00023 0.00053 0.00362 0.00411 2.89443 D7 -1.79639 -0.00043 -0.00013 -0.00930 -0.00943 -1.80582 D8 2.38219 -0.00014 0.00036 -0.00200 -0.00165 2.38055 D9 0.88132 -0.00012 -0.00016 -0.00022 -0.00043 0.88090 D10 -0.21867 -0.00022 -0.00084 -0.00194 -0.00277 -0.22144 D11 -2.46919 -0.00028 -0.00005 -0.00472 -0.00477 -2.47396 D12 1.23255 0.00004 -0.00035 0.00057 0.00021 1.23276 D13 -1.01797 -0.00002 0.00043 -0.00222 -0.00179 -1.01976 D14 -2.40528 0.00003 -0.00238 -0.00173 -0.00410 -2.40938 D15 1.62739 -0.00003 -0.00159 -0.00451 -0.00610 1.62128 D16 -0.20545 0.00006 -0.00048 0.00529 0.00480 -0.20065 D17 1.84393 0.00012 -0.00041 0.00515 0.00473 1.84866 D18 -2.26831 0.00004 -0.00059 0.00474 0.00414 -2.26417 D19 -1.69121 -0.00016 -0.00111 0.00403 0.00293 -1.68828 D20 0.35818 -0.00010 -0.00103 0.00390 0.00286 0.36104 D21 2.52912 -0.00019 -0.00122 0.00349 0.00227 2.53139 D22 1.92083 0.00000 0.00115 0.00764 0.00882 1.92966 D23 -2.31297 0.00005 0.00123 0.00751 0.00875 -2.30422 D24 -0.14203 -0.00003 0.00104 0.00710 0.00816 -0.13387 D25 -0.39172 -0.00016 0.00000 -0.00045 -0.00043 -0.39215 D26 -1.94141 0.00003 0.00224 0.00863 0.01087 -1.93053 D27 1.18448 0.00019 0.00287 0.01366 0.01651 1.20099 D28 1.48876 -0.00040 0.00082 -0.00260 -0.00179 1.48697 D29 -0.06093 -0.00021 0.00306 0.00647 0.00952 -0.05141 D30 3.06496 -0.00006 0.00368 0.01150 0.01515 3.08012 D31 -2.11878 -0.00045 -0.00117 -0.00508 -0.00625 -2.12503 D32 2.61472 -0.00026 0.00107 0.00399 0.00505 2.61977 D33 -0.54258 -0.00010 0.00170 0.00902 0.01069 -0.53189 D34 -0.21001 0.00007 -0.00051 0.00542 0.00491 -0.20510 D35 1.82101 0.00006 -0.00053 0.00497 0.00446 1.82546 D36 -2.27868 -0.00003 -0.00080 0.00390 0.00312 -2.27556 D37 1.28143 0.00011 -0.00101 0.00820 0.00716 1.28859 D38 -2.97074 0.00010 -0.00103 0.00775 0.00670 -2.96404 D39 -0.78724 0.00001 -0.00131 0.00669 0.00537 -0.78188 D40 -2.62166 0.00001 -0.00105 -0.00648 -0.00756 -2.62921 D41 -0.59064 0.00000 -0.00107 -0.00692 -0.00801 -0.59865 D42 1.59286 -0.00010 -0.00135 -0.00799 -0.00935 1.58351 D43 -0.21511 -0.00027 -0.00087 -0.00218 -0.00305 -0.21816 D44 2.43901 0.00007 -0.00174 -0.00269 -0.00444 2.43457 D45 -1.74397 -0.00035 -0.00071 -0.00505 -0.00573 -1.74970 D46 0.91015 -0.00002 -0.00158 -0.00556 -0.00712 0.90304 D47 1.82450 -0.00049 -0.00049 -0.00057 -0.00106 1.82344 D48 -1.80456 -0.00016 -0.00136 -0.00108 -0.00245 -1.80701 D49 -0.36927 -0.00006 0.00045 -0.00028 0.00020 -0.36908 D50 1.23285 -0.00015 0.00092 -0.00154 -0.00059 1.23226 D51 -1.30788 -0.00005 0.00213 0.02112 0.02315 -1.28474 D52 1.93023 0.00016 0.00090 0.01376 0.01470 1.94494 D53 -2.75084 0.00006 0.00137 0.01250 0.01392 -2.73692 D54 0.99162 0.00016 0.00258 0.03515 0.03766 1.02928 D55 -1.84842 -0.00005 0.00067 -0.00079 -0.00011 -1.84853 D56 -0.24630 -0.00014 0.00113 -0.00205 -0.00089 -0.24720 D57 -2.78703 -0.00005 0.00235 0.02060 0.02284 -2.76419 D58 0.23201 0.00022 0.00088 0.00169 0.00256 0.23457 D59 -2.42080 0.00001 0.00183 0.00265 0.00448 -2.41632 D60 2.42078 0.00023 -0.00014 0.00554 0.00539 2.42617 D61 -0.23203 0.00002 0.00081 0.00650 0.00731 -0.22472 D62 0.22654 -0.00012 0.00053 -0.00625 -0.00572 0.22082 D63 -1.80944 0.00004 0.00115 -0.00396 -0.00280 -1.81224 D64 2.29300 -0.00009 0.00074 -0.00574 -0.00501 2.28800 D65 -1.82335 -0.00008 0.00074 -0.00642 -0.00568 -1.82903 D66 2.42386 0.00008 0.00136 -0.00412 -0.00276 2.42110 D67 0.24311 -0.00005 0.00095 -0.00591 -0.00496 0.23815 D68 2.29369 -0.00012 0.00046 -0.00650 -0.00603 2.28766 D69 0.25771 0.00004 0.00109 -0.00420 -0.00311 0.25460 D70 -1.92303 -0.00009 0.00067 -0.00599 -0.00532 -1.92835 D71 0.47199 -0.00012 -0.00044 -0.00136 -0.00182 0.47017 D72 2.54787 -0.00002 0.00040 0.00380 0.00415 2.55202 D73 -1.45883 0.00022 0.00158 0.01080 0.01235 -1.44648 D74 -1.16438 -0.00024 -0.00021 -0.00013 -0.00033 -1.16471 D75 0.91150 -0.00014 0.00063 0.00502 0.00564 0.91714 D76 -3.09520 0.00010 0.00181 0.01203 0.01384 -3.08136 D77 3.02003 -0.00016 -0.00133 0.00386 0.00261 3.02264 D78 -1.18727 -0.00005 -0.00050 0.00902 0.00858 -1.17869 D79 1.08921 0.00019 0.00068 0.01602 0.01678 1.10599 D80 -1.22169 0.00002 -0.00075 -0.00073 -0.00146 -1.22314 D81 -0.23270 0.00006 -0.00129 -0.00279 -0.00405 -0.23675 D82 1.45225 -0.00005 -0.00335 -0.02133 -0.02476 1.42749 D83 0.43244 0.00005 -0.00113 -0.00623 -0.00738 0.42506 D84 -0.56810 -0.00013 0.00054 -0.00253 -0.00200 -0.57010 D85 -2.69273 -0.00010 -0.00178 -0.01140 -0.01322 -2.70595 D86 0.70589 0.00015 -0.00046 0.00470 0.00425 0.71014 D87 2.25177 0.00013 -0.00034 -0.00150 -0.00185 2.24992 D88 -2.72532 -0.00025 0.00099 -0.01208 -0.01103 -2.73634 D89 -0.01157 -0.00012 0.00170 0.00187 0.00355 -0.00801 D90 -0.82456 0.00037 0.00117 0.00890 0.01008 -0.81448 D91 -2.94799 0.00041 0.00096 0.01613 0.01716 -2.93083 Item Value Threshold Converged? Maximum Force 0.001788 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.027815 0.001800 NO RMS Displacement 0.005357 0.001200 NO Predicted change in Energy=-6.439513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.754304 -0.332668 -0.262220 2 6 0 -4.204006 0.444815 1.100239 3 6 0 -4.051773 0.749690 -1.111710 4 6 0 -6.163109 -0.078822 0.324670 5 6 0 -5.581037 0.355550 1.706138 6 6 0 -3.840263 1.637910 0.145337 7 6 0 -2.798233 0.317561 1.397292 8 6 0 -4.445922 -1.765826 -0.507827 9 8 0 -3.701774 -2.164580 -1.381648 10 8 0 -2.343563 1.151517 0.290116 11 6 0 -2.534550 0.503024 -1.160263 12 1 0 -6.721577 0.712695 -0.189207 13 1 0 -6.806518 -0.964093 0.363912 14 1 0 -5.676652 -0.409430 2.489479 15 1 0 -5.976902 1.292645 2.113384 16 1 0 -4.546348 1.105778 -2.012881 17 1 0 -3.944076 2.690979 0.280223 18 1 0 -2.180244 -0.528689 -1.153139 19 1 0 -1.954135 1.149434 -1.811493 20 1 0 -2.178615 -0.439854 1.764155 21 1 0 -4.939702 -2.476577 0.177543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.662408 0.000000 3 C 1.544889 2.238044 0.000000 4 C 1.547129 2.171125 2.684653 0.000000 5 C 2.243114 1.507082 3.230211 1.560749 0.000000 6 C 2.210146 1.570867 1.553653 2.893949 2.666616 7 C 2.646316 1.442440 2.837814 3.553875 2.800148 8 C 1.486393 2.744327 2.616840 2.547109 3.269611 9 O 2.390992 3.636061 2.947599 3.649668 4.406484 10 O 2.884363 2.148716 2.246010 4.012962 3.622143 11 C 2.536172 2.810755 1.537910 3.963585 4.185581 12 H 2.228963 2.841230 2.824931 1.096565 2.240695 13 H 2.236587 3.049633 3.564145 1.095089 2.246070 14 H 2.903182 2.197364 4.117324 2.243288 1.099073 15 H 3.127280 2.210982 3.795017 2.261657 1.095768 16 H 2.275343 3.200873 1.087894 3.079178 3.932496 17 H 3.176972 2.405254 2.391166 3.549350 3.188590 18 H 2.730924 3.181357 2.266845 4.271944 4.530202 19 H 3.526729 3.746544 2.247126 4.877219 5.114527 20 H 3.279002 2.307733 3.632401 4.251900 3.494640 21 H 2.196386 3.150737 3.586000 2.695848 3.281593 6 7 8 9 10 6 C 0.000000 7 C 2.096792 0.000000 8 C 3.518361 3.268770 0.000000 9 O 4.099975 3.834047 1.215041 0.000000 10 O 1.580396 1.458782 3.683411 3.954243 0.000000 11 C 2.167359 2.577792 3.037548 2.920194 1.600193 12 H 3.044653 4.250380 3.379821 4.338183 4.425983 13 H 3.951817 4.333227 2.641045 3.758668 4.939557 14 H 3.613714 3.163335 3.512599 4.686824 4.287569 15 H 2.925345 3.401105 4.309164 5.416998 4.067602 16 H 2.332301 3.912349 3.243669 3.436132 3.187185 17 H 1.066736 2.862501 4.553678 5.137799 2.220739 18 H 3.022557 2.757308 2.660871 2.245754 2.220980 19 H 2.761389 3.420644 4.050591 3.771167 2.137385 20 H 3.114282 1.045081 3.472864 3.897534 2.175423 21 H 4.258968 3.725706 1.103955 2.015164 4.462699 11 12 13 14 15 11 C 0.000000 12 H 4.303266 0.000000 13 H 4.767101 1.767702 0.000000 14 H 4.901632 3.086485 2.470280 0.000000 15 H 4.815606 2.488535 2.973513 1.768801 0.000000 16 H 2.266628 2.865645 3.878386 4.883103 4.371209 17 H 2.974712 3.442163 4.643288 4.182723 3.073793 18 H 1.090878 4.805611 4.888090 5.050521 5.329357 19 H 1.085738 5.054804 5.722324 5.897928 5.622083 20 H 3.093208 5.077646 4.863434 3.572574 4.189332 21 H 4.056169 3.671653 2.409843 3.187670 4.362373 16 17 18 19 20 16 H 0.000000 17 H 2.852003 0.000000 18 H 3.001514 3.941052 0.000000 19 H 2.600390 3.272842 1.816769 0.000000 20 H 4.718172 3.888576 2.918647 3.919373 0.000000 21 H 4.217340 5.263597 3.630371 5.100767 3.780103 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678238 0.441850 0.309707 2 6 0 -0.330450 -0.982111 -0.474498 3 6 0 0.563894 0.206559 1.197643 4 6 0 -2.027936 -0.232269 0.652473 5 6 0 -1.771981 -1.402991 -0.347445 6 6 0 0.676861 -1.260332 0.698337 7 6 0 0.796552 -0.969114 -1.374681 8 6 0 -0.808239 1.720054 -0.437728 9 8 0 -0.016438 2.638658 -0.363271 10 8 0 1.810416 -0.868133 -0.330683 11 6 0 1.853255 0.539867 0.428475 12 1 0 -2.110673 -0.552856 1.697860 13 1 0 -2.910928 0.373222 0.422422 14 1 0 -2.345496 -1.323465 -1.281639 15 1 0 -1.933921 -2.410605 0.051550 16 1 0 0.507770 0.471550 2.251276 17 1 0 0.895755 -2.161298 1.225851 18 1 0 1.823459 1.352577 -0.298594 19 1 0 2.781678 0.503143 0.990176 20 1 0 0.989008 -0.576321 -2.323822 21 1 0 -1.690780 1.790784 -1.097149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5433067 1.4848404 1.0093388 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 364.8419522940 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.000375 0.000793 0.009363 Ang= -1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.983778789672E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0027 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 -0.000155042 0.000259425 0.000680536 2 6 0.000584809 -0.001008780 -0.000460065 3 6 -0.000295994 0.000468431 -0.000501353 4 6 0.000362972 0.000456396 -0.000063928 5 6 -0.000146686 -0.000407089 0.000000854 6 6 0.000222638 -0.000395109 -0.000143453 7 6 -0.000871593 0.000873277 -0.000885711 8 6 0.000241257 -0.000091899 -0.000326728 9 8 0.000005275 0.000660161 0.000353000 10 8 -0.000228466 -0.000299422 0.000318901 11 6 0.000540617 -0.000315763 0.000881234 12 1 -0.000036605 0.000033031 -0.000052023 13 1 -0.000001888 -0.000135516 0.000009467 14 1 -0.000062652 0.000075314 -0.000053148 15 1 -0.000013472 0.000245975 0.000045201 16 1 -0.000051751 -0.000245754 0.000359262 17 1 0.000007836 0.000093271 0.000063565 18 1 -0.000168154 0.000401352 -0.000037576 19 1 -0.000184435 -0.000233605 -0.000600367 20 1 0.000304413 -0.000323953 0.000322708 21 1 -0.000053079 -0.000109744 0.000089624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008780 RMS 0.000381364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607651 RMS 0.000144384 Search for a local minimum. Step number 31 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 DE= -6.50D-05 DEPred=-6.44D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.38D-02 DXNew= 4.4234D+00 2.8153D-01 Trust test= 1.01D+00 RLast= 9.38D-02 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 -1 1 1 0 1 0 0 Eigenvalues --- 0.00376 0.00543 0.00718 0.01232 0.01474 Eigenvalues --- 0.01665 0.02245 0.02484 0.02683 0.03108 Eigenvalues --- 0.03332 0.03538 0.04123 0.04932 0.05143 Eigenvalues --- 0.05228 0.05689 0.05946 0.06168 0.06241 Eigenvalues --- 0.06648 0.06920 0.07050 0.07840 0.08154 Eigenvalues --- 0.09166 0.09992 0.10791 0.11585 0.11990 Eigenvalues --- 0.13729 0.14699 0.15644 0.16416 0.18320 Eigenvalues --- 0.20845 0.23578 0.25216 0.26670 0.28831 Eigenvalues --- 0.30311 0.33454 0.34266 0.35995 0.36554 Eigenvalues --- 0.36649 0.37199 0.37220 0.37246 0.37574 Eigenvalues --- 0.37782 0.38967 0.40588 0.47154 0.52961 Eigenvalues --- 0.84421 2.69480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 RFO step: Lambda=-8.26963851D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01582 -0.01582 Iteration 1 RMS(Cart)= 0.00200138 RMS(Int)= 0.00000600 Iteration 2 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14150 -0.00028 -0.00007 -0.00287 -0.00294 3.13856 R2 2.91942 0.00001 0.00008 0.00023 0.00031 2.91973 R3 2.92365 -0.00028 0.00001 -0.00088 -0.00087 2.92278 R4 2.80888 0.00002 0.00007 0.00039 0.00046 2.80933 R5 2.84797 0.00012 0.00002 0.00074 0.00077 2.84874 R6 2.96851 -0.00002 0.00001 0.00050 0.00051 2.96902 R7 2.72582 -0.00046 0.00015 -0.00104 -0.00089 2.72493 R8 2.93598 -0.00016 0.00002 -0.00053 -0.00050 2.93547 R9 2.05582 -0.00035 -0.00001 -0.00092 -0.00093 2.05489 R10 2.94939 -0.00025 0.00004 0.00047 0.00051 2.94990 R11 2.07221 0.00007 -0.00001 0.00006 0.00006 2.07226 R12 2.06942 0.00011 0.00000 0.00026 0.00025 2.06967 R13 2.07695 -0.00008 0.00003 0.00021 0.00024 2.07719 R14 2.07070 0.00023 -0.00003 0.00008 0.00005 2.07075 R15 2.01584 0.00010 0.00000 0.00009 0.00008 2.01592 R16 6.17708 -0.00031 0.00019 0.00193 0.00211 6.17919 R17 2.75670 -0.00042 -0.00001 -0.00205 -0.00206 2.75464 R18 1.97492 0.00053 0.00001 0.00103 0.00104 1.97595 R19 2.29610 -0.00047 0.00000 0.00022 0.00021 2.29631 R20 2.08617 0.00015 0.00001 0.00030 0.00031 2.08648 R21 5.51837 -0.00028 -0.00010 -0.00719 -0.00729 5.51108 R22 3.02393 -0.00020 0.00003 0.00039 0.00042 3.02435 R23 2.06146 -0.00043 0.00006 -0.00025 -0.00019 2.06127 R24 2.05175 0.00012 -0.00002 -0.00017 -0.00020 2.05155 A1 1.54326 0.00004 0.00001 0.00111 0.00111 1.54437 A2 1.48449 0.00007 0.00004 0.00095 0.00099 1.48548 A3 2.11493 -0.00008 0.00004 0.00001 0.00005 2.11498 A4 2.10334 -0.00010 0.00000 -0.00128 -0.00128 2.10206 A5 2.08324 0.00004 -0.00007 -0.00204 -0.00211 2.08113 A6 1.99303 0.00003 0.00004 0.00220 0.00223 1.99526 A7 1.57013 -0.00008 0.00002 0.00005 0.00007 1.57020 A8 1.50441 0.00001 0.00002 -0.00046 -0.00044 1.50397 A9 2.03771 0.00017 0.00003 0.00208 0.00211 2.03982 A10 2.09549 -0.00002 -0.00012 -0.00158 -0.00170 2.09380 A11 2.50220 -0.00003 0.00006 0.00072 0.00077 2.50298 A12 1.53731 0.00000 -0.00002 -0.00114 -0.00116 1.53615 A13 1.58834 -0.00003 -0.00004 -0.00122 -0.00126 1.58709 A14 2.06926 -0.00015 0.00005 -0.00182 -0.00177 2.06749 A15 2.14717 0.00014 0.00003 0.00044 0.00047 2.14763 A16 1.61264 0.00005 -0.00002 -0.00060 -0.00062 1.61202 A17 1.98714 -0.00003 0.00001 0.00032 0.00033 1.98747 A18 1.99980 -0.00003 0.00000 -0.00067 -0.00067 1.99913 A19 1.98651 0.00008 0.00001 0.00096 0.00097 1.98747 A20 1.99587 -0.00009 0.00002 -0.00002 0.00000 1.99587 A21 1.87662 0.00003 -0.00001 -0.00001 -0.00002 1.87660 A22 1.57219 -0.00006 0.00000 -0.00065 -0.00065 1.57154 A23 1.99024 0.00006 -0.00004 0.00055 0.00051 1.99076 A24 2.01402 -0.00003 0.00001 -0.00080 -0.00080 2.01323 A25 1.98745 0.00008 0.00000 0.00031 0.00032 1.98777 A26 2.01777 -0.00004 0.00003 0.00024 0.00027 2.01804 A27 1.87435 -0.00001 0.00001 0.00024 0.00025 1.87460 A28 1.59690 0.00001 0.00000 0.00024 0.00024 1.59713 A29 2.27889 -0.00008 -0.00001 -0.00101 -0.00103 2.27786 A30 2.28291 0.00000 0.00000 0.00017 0.00018 2.28308 A31 0.98237 -0.00005 -0.00004 -0.00150 -0.00154 0.98083 A32 1.66797 0.00012 -0.00003 0.00148 0.00144 1.66941 A33 2.36606 -0.00001 -0.00018 0.00030 0.00011 2.36617 A34 1.65001 0.00015 -0.00003 -0.00001 -0.00003 1.64997 A35 1.61234 0.00004 -0.00027 0.00484 0.00457 1.61690 A36 2.08974 -0.00005 -0.00001 0.00137 0.00135 2.09108 A37 0.91945 -0.00003 -0.00002 -0.00066 -0.00068 0.91877 A38 2.16799 -0.00007 0.00002 -0.00085 -0.00083 2.16716 A39 2.01018 0.00001 -0.00009 -0.00045 -0.00054 2.00964 A40 1.89611 -0.00008 -0.00011 -0.00132 -0.00143 1.89468 A41 1.84832 0.00001 0.00016 -0.00022 -0.00006 1.84826 A42 2.10497 0.00006 0.00007 0.00128 0.00135 2.10632 A43 1.46106 0.00014 0.00005 0.00167 0.00173 1.46279 A44 2.00318 -0.00010 0.00000 -0.00097 -0.00097 2.00221 A45 2.07902 0.00000 0.00001 0.00198 0.00199 2.08101 A46 0.74713 -0.00004 -0.00008 -0.00059 -0.00067 0.74646 A47 2.36324 -0.00054 -0.00018 -0.00786 -0.00804 2.35520 A48 1.91622 0.00006 -0.00002 0.00002 0.00000 1.91622 A49 1.81169 0.00061 0.00012 0.00646 0.00658 1.81826 A50 1.97508 -0.00017 -0.00014 -0.00169 -0.00183 1.97326 D1 2.31625 -0.00007 -0.00008 -0.00085 -0.00093 2.31533 D2 0.21943 -0.00006 0.00004 0.00072 0.00076 0.22019 D3 -1.28022 -0.00004 0.00006 0.00245 0.00251 -1.27770 D4 0.20771 0.00004 -0.00008 0.00065 0.00057 0.20828 D5 -1.88911 0.00005 0.00005 0.00221 0.00226 -1.88685 D6 2.89443 0.00007 0.00007 0.00395 0.00401 2.89844 D7 -1.80582 -0.00003 -0.00015 -0.00256 -0.00270 -1.80852 D8 2.38055 -0.00001 -0.00003 -0.00099 -0.00101 2.37953 D9 0.88090 0.00000 -0.00001 0.00074 0.00074 0.88163 D10 -0.22144 0.00005 -0.00004 -0.00079 -0.00084 -0.22228 D11 -2.47396 -0.00003 -0.00008 0.00038 0.00031 -2.47366 D12 1.23276 0.00016 0.00000 0.00110 0.00110 1.23386 D13 -1.01976 0.00008 -0.00003 0.00227 0.00224 -1.01752 D14 -2.40938 0.00010 -0.00006 -0.00080 -0.00087 -2.41024 D15 1.62128 0.00002 -0.00010 0.00037 0.00028 1.62156 D16 -0.20065 -0.00006 0.00008 -0.00064 -0.00057 -0.20122 D17 1.84866 0.00004 0.00007 0.00022 0.00029 1.84896 D18 -2.26417 0.00003 0.00007 -0.00009 -0.00003 -2.26420 D19 -1.68828 -0.00016 0.00005 -0.00268 -0.00263 -1.69091 D20 0.36104 -0.00006 0.00005 -0.00182 -0.00177 0.35927 D21 2.53139 -0.00007 0.00004 -0.00213 -0.00209 2.52929 D22 1.92966 -0.00011 0.00014 0.00022 0.00036 1.93002 D23 -2.30422 0.00000 0.00014 0.00108 0.00122 -2.30300 D24 -0.13387 -0.00002 0.00013 0.00077 0.00090 -0.13297 D25 -0.39215 0.00007 -0.00001 0.00026 0.00025 -0.39190 D26 -1.93053 0.00015 0.00017 0.00197 0.00214 -1.92840 D27 1.20099 0.00007 0.00026 0.00000 0.00027 1.20126 D28 1.48697 0.00009 -0.00003 0.00017 0.00014 1.48711 D29 -0.05141 0.00017 0.00015 0.00187 0.00203 -0.04938 D30 3.08012 0.00009 0.00024 -0.00009 0.00015 3.08027 D31 -2.12503 0.00000 -0.00010 -0.00249 -0.00259 -2.12762 D32 2.61977 0.00008 0.00008 -0.00078 -0.00070 2.61907 D33 -0.53189 0.00000 0.00017 -0.00274 -0.00258 -0.53446 D34 -0.20510 -0.00003 0.00008 -0.00056 -0.00048 -0.20558 D35 1.82546 0.00003 0.00007 -0.00041 -0.00034 1.82513 D36 -2.27556 0.00005 0.00005 -0.00028 -0.00023 -2.27579 D37 1.28859 -0.00006 0.00011 -0.00099 -0.00088 1.28771 D38 -2.96404 0.00001 0.00011 -0.00084 -0.00073 -2.96477 D39 -0.78188 0.00003 0.00008 -0.00071 -0.00063 -0.78250 D40 -2.62921 -0.00020 -0.00012 -0.00651 -0.00663 -2.63585 D41 -0.59865 -0.00013 -0.00013 -0.00636 -0.00649 -0.60514 D42 1.58351 -0.00012 -0.00015 -0.00623 -0.00638 1.57713 D43 -0.21816 0.00004 -0.00005 -0.00078 -0.00083 -0.21899 D44 2.43457 -0.00006 -0.00007 -0.00164 -0.00171 2.43286 D45 -1.74970 0.00012 -0.00009 -0.00071 -0.00080 -1.75050 D46 0.90304 0.00002 -0.00011 -0.00157 -0.00168 0.90135 D47 1.82344 0.00021 -0.00002 0.00145 0.00143 1.82487 D48 -1.80701 0.00010 -0.00004 0.00059 0.00055 -1.80647 D49 -0.36908 -0.00005 0.00000 -0.00056 -0.00055 -0.36963 D50 1.23226 0.00004 -0.00001 -0.00166 -0.00168 1.23058 D51 -1.28474 -0.00007 0.00037 -0.00783 -0.00747 -1.29221 D52 1.94494 0.00007 0.00023 0.00573 0.00596 1.95090 D53 -2.73692 0.00016 0.00022 0.00462 0.00484 -2.73208 D54 1.02928 0.00005 0.00060 -0.00155 -0.00095 1.02832 D55 -1.84853 -0.00005 0.00000 0.00071 0.00071 -1.84782 D56 -0.24720 0.00004 -0.00001 -0.00040 -0.00041 -0.24761 D57 -2.76419 -0.00007 0.00036 -0.00657 -0.00621 -2.77040 D58 0.23457 -0.00007 0.00004 0.00059 0.00063 0.23520 D59 -2.41632 0.00008 0.00007 0.00200 0.00207 -2.41425 D60 2.42617 -0.00022 0.00009 -0.00253 -0.00244 2.42373 D61 -0.22472 -0.00007 0.00012 -0.00112 -0.00100 -0.22572 D62 0.22082 0.00004 -0.00009 0.00046 0.00037 0.22119 D63 -1.81224 -0.00002 -0.00004 0.00010 0.00005 -1.81219 D64 2.28800 -0.00004 -0.00008 -0.00074 -0.00082 2.28718 D65 -1.82903 0.00003 -0.00009 0.00015 0.00006 -1.82897 D66 2.42110 -0.00003 -0.00004 -0.00022 -0.00026 2.42083 D67 0.23815 -0.00005 -0.00008 -0.00105 -0.00113 0.23702 D68 2.28766 0.00001 -0.00010 -0.00063 -0.00073 2.28694 D69 0.25460 -0.00005 -0.00005 -0.00100 -0.00105 0.25355 D70 -1.92835 -0.00007 -0.00008 -0.00183 -0.00192 -1.93026 D71 0.47017 -0.00001 -0.00003 -0.00008 -0.00011 0.47006 D72 2.55202 -0.00005 0.00007 -0.00021 -0.00015 2.55187 D73 -1.44648 -0.00001 0.00020 0.00035 0.00054 -1.44594 D74 -1.16471 -0.00006 -0.00001 -0.00181 -0.00181 -1.16652 D75 0.91714 -0.00010 0.00009 -0.00194 -0.00185 0.91529 D76 -3.08136 -0.00006 0.00022 -0.00138 -0.00116 -3.08252 D77 3.02264 -0.00003 0.00004 -0.00375 -0.00370 3.01894 D78 -1.17869 -0.00006 0.00014 -0.00388 -0.00374 -1.18244 D79 1.10599 -0.00003 0.00027 -0.00332 -0.00305 1.10293 D80 -1.22314 0.00001 -0.00002 0.00096 0.00094 -1.22220 D81 -0.23675 -0.00003 -0.00006 -0.00050 -0.00057 -0.23732 D82 1.42749 0.00009 -0.00039 0.00528 0.00489 1.43239 D83 0.42506 0.00004 -0.00012 0.00002 -0.00010 0.42496 D84 -0.57010 0.00012 -0.00003 0.00157 0.00154 -0.56856 D85 -2.70595 0.00013 -0.00021 0.00209 0.00188 -2.70407 D86 0.71014 -0.00012 0.00007 -0.00152 -0.00146 0.70869 D87 2.24992 -0.00004 -0.00003 -0.00401 -0.00404 2.24587 D88 -2.73634 0.00033 -0.00017 0.00285 0.00266 -2.73368 D89 -0.00801 0.00010 0.00006 0.00104 0.00110 -0.00692 D90 -0.81448 0.00012 0.00016 0.00178 0.00194 -0.81255 D91 -2.93083 -0.00006 0.00027 0.00007 0.00033 -2.93050 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.009822 0.001800 NO RMS Displacement 0.002002 0.001200 NO Predicted change in Energy=-1.346540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.754526 -0.332639 -0.261267 2 6 0 -4.203502 0.442661 1.100246 3 6 0 -4.052278 0.749326 -1.111791 4 6 0 -6.163152 -0.077158 0.324125 5 6 0 -5.580916 0.355003 1.706519 6 6 0 -3.840824 1.636626 0.145585 7 6 0 -2.797857 0.318715 1.397033 8 6 0 -4.445268 -1.765422 -0.509421 9 8 0 -3.700124 -2.161261 -1.383877 10 8 0 -2.343571 1.152348 0.290893 11 6 0 -2.534070 0.502351 -1.159121 12 1 0 -6.720425 0.715082 -0.189999 13 1 0 -6.807360 -0.962070 0.362079 14 1 0 -5.678100 -0.410410 2.489426 15 1 0 -5.974574 1.292832 2.114283 16 1 0 -4.549084 1.104468 -2.011513 17 1 0 -3.946265 2.689416 0.281737 18 1 0 -2.180973 -0.529659 -1.150531 19 1 0 -1.955609 1.144236 -1.816363 20 1 0 -2.176783 -0.436150 1.768229 21 1 0 -4.938046 -2.477237 0.175830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.660854 0.000000 3 C 1.545054 2.238307 0.000000 4 C 1.546668 2.170900 2.683416 0.000000 5 C 2.242310 1.507488 3.230340 1.561018 0.000000 6 C 2.208707 1.571135 1.553386 2.891737 2.665895 7 C 2.646276 1.441971 2.837815 3.554301 2.800449 8 C 1.486636 2.743193 2.615578 2.548756 3.270518 9 O 2.390789 3.633822 2.944411 3.650652 4.406757 10 O 2.884922 2.148965 2.247138 4.012729 3.622176 11 C 2.536489 2.809858 1.538893 3.963091 4.185317 12 H 2.228802 2.841452 2.823098 1.096595 2.241633 13 H 2.235815 3.049301 3.562533 1.095223 2.246412 14 H 2.902646 2.198179 4.117894 2.243850 1.099202 15 H 3.126326 2.210827 3.794492 2.262101 1.095793 16 H 2.273949 3.200072 1.087401 3.075168 3.930666 17 H 3.175052 2.405002 2.391047 3.545464 3.186153 18 H 2.729979 3.178369 2.266955 4.270494 4.528242 19 H 3.526105 3.748578 2.246864 4.876157 5.116291 20 H 3.282427 2.307834 3.635567 4.255050 3.495405 21 H 2.196368 3.149588 3.585144 2.698751 3.282967 6 7 8 9 10 6 C 0.000000 7 C 2.095421 0.000000 8 C 3.516861 3.269886 0.000000 9 O 4.096705 3.833774 1.215155 0.000000 10 O 1.580318 1.457692 3.683886 3.952859 0.000000 11 C 2.167127 2.576282 3.036047 2.916338 1.600415 12 H 3.042033 4.249978 3.381016 4.338308 4.424852 13 H 3.949737 4.334473 2.642795 3.760497 4.939762 14 H 3.613798 3.165556 3.514117 4.688320 4.288921 15 H 2.923501 3.399246 4.309932 5.416733 4.065546 16 H 2.331929 3.911827 3.240883 3.432149 3.188676 17 H 1.066781 2.860585 4.551979 5.134580 2.220650 18 H 3.021227 2.755063 2.658038 2.241516 2.221101 19 H 2.765089 3.422978 4.046308 3.762537 2.142687 20 H 3.114226 1.045629 3.478603 3.902864 2.175698 21 H 4.257778 3.726807 1.104119 2.016178 4.463007 11 12 13 14 15 11 C 0.000000 12 H 4.302328 0.000000 13 H 4.766506 1.767819 0.000000 14 H 4.902036 3.087474 2.470863 0.000000 15 H 4.814260 2.489940 2.974615 1.769085 0.000000 16 H 2.269229 2.860814 3.873541 4.881392 4.369175 17 H 2.975503 3.437513 4.639576 4.181156 3.069643 18 H 1.090778 4.804023 4.886556 5.049100 5.326527 19 H 1.085634 5.052990 5.720281 5.900312 5.623534 20 H 3.094804 5.079831 4.867864 3.574914 4.187165 21 H 4.054520 3.674453 2.413453 3.189386 4.364105 16 17 18 19 20 16 H 0.000000 17 H 2.852095 0.000000 18 H 3.003267 3.940823 0.000000 19 H 2.601111 3.279072 1.815501 0.000000 20 H 4.720992 3.887143 2.920261 3.923752 0.000000 21 H 4.214780 5.262047 3.626809 5.096943 3.785016 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675492 0.447401 0.307945 2 6 0 -0.338905 -0.978057 -0.475137 3 6 0 0.563837 0.203628 1.197793 4 6 0 -2.029959 -0.215176 0.652318 5 6 0 -1.783971 -1.388091 -0.347949 6 6 0 0.664352 -1.264266 0.699608 7 6 0 0.789922 -0.978037 -1.372371 8 6 0 -0.792425 1.727153 -0.439483 9 8 0 0.009086 2.637353 -0.363871 10 8 0 1.803018 -0.884813 -0.328430 11 6 0 1.856987 0.524638 0.427788 12 1 0 -2.114845 -0.534122 1.698066 13 1 0 -2.907833 0.397968 0.422306 14 1 0 -2.357472 -1.304335 -1.281934 15 1 0 -1.952671 -2.394570 0.051179 16 1 0 0.506379 0.469999 2.250498 17 1 0 0.873279 -2.167118 1.228030 18 1 0 1.833010 1.335916 -0.300943 19 1 0 2.783207 0.487917 0.992915 20 1 0 0.987271 -0.592639 -2.324139 21 1 0 -1.673231 1.805508 -1.100634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5431191 1.4859962 1.0096318 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 364.8691768615 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000432 0.000396 0.004373 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.983610123322E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0027 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 0.000053616 -0.000069977 0.000167654 2 6 0.000054558 -0.000640425 -0.000358607 3 6 0.000199152 0.000335598 0.000040584 4 6 0.000197239 0.000169523 0.000156926 5 6 -0.000062896 -0.000403277 -0.000071926 6 6 0.000188458 0.000056761 -0.000163919 7 6 -0.000378069 0.000239806 -0.000217060 8 6 0.000293456 -0.000104546 -0.000208246 9 8 -0.000274780 0.000584931 0.000561440 10 8 -0.000186032 -0.000169398 -0.000255005 11 6 -0.000150936 -0.000366064 0.000330005 12 1 -0.000005832 0.000034908 0.000029035 13 1 -0.000019928 -0.000067105 0.000050405 14 1 -0.000046442 0.000142186 -0.000159049 15 1 -0.000051018 0.000200044 0.000039022 16 1 0.000131745 -0.000139019 0.000112992 17 1 0.000036372 0.000100245 0.000023613 18 1 -0.000099637 0.000361514 0.000057430 19 1 -0.000070519 -0.000011633 -0.000176620 20 1 0.000185335 -0.000135157 0.000127483 21 1 0.000006161 -0.000118913 -0.000086155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640425 RMS 0.000218561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747423 RMS 0.000126945 Search for a local minimum. Step number 32 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 DE= -1.69D-05 DEPred=-1.35D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 4.4234D+00 8.3191D-02 Trust test= 1.25D+00 RLast= 2.77D-02 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 -1 1 1 0 1 0 0 Eigenvalues --- 0.00379 0.00548 0.00694 0.01230 0.01473 Eigenvalues --- 0.01666 0.02013 0.02483 0.02667 0.03002 Eigenvalues --- 0.03318 0.03496 0.03963 0.04939 0.05120 Eigenvalues --- 0.05191 0.05686 0.05948 0.06164 0.06256 Eigenvalues --- 0.06661 0.06934 0.07116 0.07848 0.08141 Eigenvalues --- 0.09475 0.10045 0.10323 0.11535 0.11733 Eigenvalues --- 0.13801 0.14942 0.15654 0.16630 0.18505 Eigenvalues --- 0.21002 0.24199 0.25022 0.26471 0.29057 Eigenvalues --- 0.30315 0.32909 0.34556 0.35350 0.36571 Eigenvalues --- 0.37013 0.37214 0.37230 0.37401 0.37545 Eigenvalues --- 0.37800 0.39209 0.41199 0.47094 0.53360 Eigenvalues --- 0.85301 2.82308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 RFO step: Lambda=-3.63648919D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33492 -0.29963 -0.03529 Iteration 1 RMS(Cart)= 0.00114139 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13856 -0.00023 -0.00114 -0.00166 -0.00280 3.13576 R2 2.91973 0.00026 0.00027 0.00107 0.00135 2.92108 R3 2.92278 -0.00006 -0.00026 0.00011 -0.00015 2.92262 R4 2.80933 -0.00002 0.00030 -0.00047 -0.00016 2.80917 R5 2.84874 0.00006 0.00031 0.00020 0.00052 2.84926 R6 2.96902 0.00019 0.00019 0.00104 0.00123 2.97024 R7 2.72493 -0.00038 0.00003 0.00061 0.00064 2.72558 R8 2.93547 -0.00012 -0.00012 -0.00007 -0.00019 2.93529 R9 2.05489 -0.00020 -0.00034 -0.00033 -0.00067 2.05422 R10 2.94990 -0.00035 0.00026 -0.00092 -0.00065 2.94924 R11 2.07226 0.00001 0.00000 0.00006 0.00006 2.07232 R12 2.06967 0.00007 0.00007 0.00021 0.00029 2.06996 R13 2.07719 -0.00021 0.00015 -0.00057 -0.00042 2.07677 R14 2.07075 0.00020 -0.00006 0.00056 0.00050 2.07125 R15 2.01592 0.00010 0.00002 0.00032 0.00034 2.01627 R16 6.17919 -0.00018 0.00112 -0.00306 -0.00194 6.17725 R17 2.75464 -0.00003 -0.00072 -0.00003 -0.00076 2.75388 R18 1.97595 0.00025 0.00037 0.00065 0.00102 1.97697 R19 2.29631 -0.00075 0.00006 -0.00091 -0.00085 2.29546 R20 2.08648 0.00002 0.00012 0.00005 0.00017 2.08665 R21 5.51108 -0.00038 -0.00267 -0.00530 -0.00796 5.50312 R22 3.02435 -0.00036 0.00021 -0.00065 -0.00044 3.02390 R23 2.06127 -0.00037 0.00006 -0.00098 -0.00092 2.06035 R24 2.05155 0.00006 -0.00012 0.00032 0.00020 2.05175 A1 1.54437 -0.00006 0.00039 0.00003 0.00041 1.54478 A2 1.48548 0.00001 0.00041 0.00015 0.00056 1.48604 A3 2.11498 0.00007 0.00010 -0.00102 -0.00093 2.11405 A4 2.10206 0.00007 -0.00042 0.00023 -0.00019 2.10187 A5 2.08113 -0.00005 -0.00087 -0.00033 -0.00119 2.07994 A6 1.99526 -0.00002 0.00083 0.00055 0.00137 1.99664 A7 1.57020 -0.00006 0.00006 0.00031 0.00037 1.57057 A8 1.50397 0.00011 -0.00011 0.00053 0.00042 1.50439 A9 2.03982 0.00002 0.00077 0.00039 0.00116 2.04098 A10 2.09380 0.00012 -0.00084 -0.00067 -0.00151 2.09229 A11 2.50298 0.00008 0.00039 0.00027 0.00065 2.50363 A12 1.53615 -0.00022 -0.00044 -0.00061 -0.00105 1.53510 A13 1.58709 0.00005 -0.00051 0.00000 -0.00051 1.58658 A14 2.06749 -0.00001 -0.00049 0.00039 -0.00009 2.06740 A15 2.14763 0.00000 0.00022 0.00152 0.00174 2.14938 A16 1.61202 0.00002 -0.00025 0.00007 -0.00018 1.61184 A17 1.98747 0.00001 0.00012 0.00015 0.00028 1.98774 A18 1.99913 0.00000 -0.00023 0.00005 -0.00017 1.99895 A19 1.98747 -0.00003 0.00034 -0.00027 0.00006 1.98754 A20 1.99587 -0.00003 0.00004 -0.00033 -0.00029 1.99558 A21 1.87660 0.00002 -0.00003 0.00027 0.00024 1.87684 A22 1.57154 0.00001 -0.00022 -0.00012 -0.00034 1.57120 A23 1.99076 0.00005 0.00008 0.00061 0.00069 1.99144 A24 2.01323 -0.00004 -0.00025 -0.00048 -0.00073 2.01250 A25 1.98777 0.00000 0.00011 -0.00012 -0.00001 1.98776 A26 2.01804 -0.00003 0.00015 -0.00008 0.00006 2.01810 A27 1.87460 0.00001 0.00010 0.00015 0.00025 1.87485 A28 1.59713 -0.00009 0.00007 -0.00054 -0.00047 1.59666 A29 2.27786 0.00004 -0.00037 0.00038 0.00000 2.27786 A30 2.28308 0.00005 0.00007 0.00043 0.00050 2.28358 A31 0.98083 0.00000 -0.00060 -0.00019 -0.00079 0.98004 A32 1.66941 -0.00027 0.00041 -0.00002 0.00039 1.66981 A33 2.36617 0.00010 -0.00035 -0.00005 -0.00041 2.36576 A34 1.64997 -0.00011 -0.00007 -0.00003 -0.00010 1.64988 A35 1.61690 0.00006 0.00093 0.00054 0.00147 1.61837 A36 2.09108 0.00018 0.00043 0.00045 0.00088 2.09196 A37 0.91877 -0.00012 -0.00027 0.00083 0.00057 0.91933 A38 2.16716 -0.00015 -0.00024 -0.00077 -0.00101 2.16614 A39 2.00964 0.00019 -0.00038 0.00067 0.00028 2.00993 A40 1.89468 0.00000 -0.00072 -0.00092 -0.00163 1.89304 A41 1.84826 0.00013 0.00033 0.00044 0.00077 1.84903 A42 2.10632 -0.00004 0.00062 0.00011 0.00073 2.10705 A43 1.46279 0.00001 0.00070 0.00119 0.00189 1.46468 A44 2.00221 0.00003 -0.00033 -0.00015 -0.00048 2.00173 A45 2.08101 -0.00002 0.00069 -0.00006 0.00063 2.08164 A46 0.74646 0.00000 -0.00040 0.00082 0.00041 0.74688 A47 2.35520 -0.00013 -0.00309 -0.00044 -0.00353 2.35167 A48 1.91622 -0.00013 -0.00006 -0.00059 -0.00065 1.91557 A49 1.81826 0.00014 0.00247 0.00061 0.00307 1.82134 A50 1.97326 -0.00002 -0.00093 -0.00032 -0.00125 1.97201 D1 2.31533 0.00010 -0.00049 -0.00077 -0.00125 2.31407 D2 0.22019 -0.00002 0.00035 -0.00005 0.00031 0.22050 D3 -1.27770 0.00017 0.00098 0.00041 0.00139 -1.27631 D4 0.20828 0.00002 0.00002 -0.00099 -0.00097 0.20732 D5 -1.88685 -0.00010 0.00086 -0.00027 0.00059 -1.88626 D6 2.89844 0.00010 0.00149 0.00019 0.00168 2.90012 D7 -1.80852 0.00002 -0.00124 -0.00153 -0.00277 -1.81129 D8 2.37953 -0.00009 -0.00040 -0.00081 -0.00121 2.37832 D9 0.88163 0.00010 0.00023 -0.00036 -0.00012 0.88151 D10 -0.22228 0.00000 -0.00038 -0.00004 -0.00042 -0.22270 D11 -2.47366 -0.00004 -0.00007 -0.00209 -0.00215 -2.47581 D12 1.23386 -0.00004 0.00038 0.00012 0.00050 1.23436 D13 -1.01752 -0.00007 0.00069 -0.00192 -0.00123 -1.01875 D14 -2.41024 -0.00003 -0.00043 0.00129 0.00085 -2.40939 D15 1.62156 -0.00006 -0.00012 -0.00076 -0.00088 1.62068 D16 -0.20122 -0.00005 -0.00002 0.00087 0.00085 -0.20036 D17 1.84896 -0.00007 0.00027 0.00064 0.00091 1.84986 D18 -2.26420 -0.00003 0.00014 0.00119 0.00132 -2.26288 D19 -1.69091 0.00003 -0.00078 0.00078 0.00001 -1.69090 D20 0.35927 0.00001 -0.00049 0.00055 0.00006 0.35933 D21 2.52929 0.00005 -0.00062 0.00110 0.00048 2.52977 D22 1.93002 0.00003 0.00043 -0.00009 0.00034 1.93036 D23 -2.30300 0.00001 0.00072 -0.00032 0.00040 -2.30260 D24 -0.13297 0.00005 0.00059 0.00022 0.00081 -0.13215 D25 -0.39190 -0.00002 0.00007 0.00017 0.00024 -0.39166 D26 -1.92840 -0.00006 0.00110 0.00029 0.00139 -1.92700 D27 1.20126 -0.00005 0.00067 0.00063 0.00131 1.20256 D28 1.48711 -0.00009 -0.00002 -0.00086 -0.00087 1.48624 D29 -0.04938 -0.00013 0.00101 -0.00073 0.00028 -0.04910 D30 3.08027 -0.00012 0.00059 -0.00039 0.00019 3.08046 D31 -2.12762 -0.00006 -0.00109 0.00017 -0.00092 -2.12854 D32 2.61907 -0.00009 -0.00006 0.00029 0.00024 2.61931 D33 -0.53446 -0.00008 -0.00049 0.00063 0.00015 -0.53431 D34 -0.20558 -0.00004 0.00001 0.00090 0.00091 -0.20467 D35 1.82513 -0.00003 0.00004 0.00084 0.00088 1.82601 D36 -2.27579 -0.00001 0.00003 0.00118 0.00121 -2.27458 D37 1.28771 0.00004 -0.00004 0.00172 0.00168 1.28938 D38 -2.96477 0.00005 -0.00001 0.00166 0.00165 -2.96312 D39 -0.78250 0.00008 -0.00002 0.00200 0.00198 -0.78053 D40 -2.63585 -0.00009 -0.00249 -0.00105 -0.00354 -2.63938 D41 -0.60514 -0.00008 -0.00246 -0.00111 -0.00356 -0.60870 D42 1.57713 -0.00006 -0.00247 -0.00076 -0.00323 1.57389 D43 -0.21899 -0.00001 -0.00039 -0.00004 -0.00042 -0.21941 D44 2.43286 -0.00001 -0.00073 0.00048 -0.00025 2.43260 D45 -1.75050 0.00001 -0.00047 -0.00076 -0.00123 -1.75172 D46 0.90135 0.00001 -0.00081 -0.00025 -0.00106 0.90029 D47 1.82487 0.00002 0.00044 0.00037 0.00081 1.82568 D48 -1.80647 0.00002 0.00010 0.00088 0.00098 -1.80549 D49 -0.36963 -0.00002 -0.00018 -0.00030 -0.00048 -0.37011 D50 1.23058 0.00002 -0.00058 -0.00034 -0.00092 1.22966 D51 -1.29221 0.00001 -0.00168 -0.00120 -0.00289 -1.29510 D52 1.95090 0.00003 0.00252 0.00191 0.00443 1.95532 D53 -2.73208 0.00008 0.00211 0.00187 0.00399 -2.72809 D54 1.02832 0.00006 0.00101 0.00101 0.00202 1.03034 D55 -1.84782 -0.00003 0.00023 -0.00056 -0.00032 -1.84814 D56 -0.24761 0.00002 -0.00017 -0.00059 -0.00076 -0.24838 D57 -2.77040 0.00001 -0.00127 -0.00146 -0.00273 -2.77313 D58 0.23520 -0.00003 0.00030 -0.00017 0.00013 0.23533 D59 -2.41425 -0.00002 0.00085 -0.00066 0.00019 -2.41406 D60 2.42373 0.00000 -0.00063 0.00107 0.00044 2.42417 D61 -0.22572 0.00000 -0.00008 0.00058 0.00050 -0.22522 D62 0.22119 0.00003 -0.00008 -0.00109 -0.00117 0.22002 D63 -1.81219 -0.00002 -0.00008 -0.00168 -0.00177 -1.81395 D64 2.28718 -0.00001 -0.00045 -0.00172 -0.00217 2.28501 D65 -1.82897 0.00002 -0.00018 -0.00123 -0.00141 -1.83038 D66 2.42083 -0.00004 -0.00019 -0.00182 -0.00200 2.41883 D67 0.23702 -0.00002 -0.00055 -0.00185 -0.00241 0.23461 D68 2.28694 0.00004 -0.00046 -0.00109 -0.00155 2.28539 D69 0.25355 -0.00002 -0.00046 -0.00168 -0.00214 0.25141 D70 -1.93026 -0.00001 -0.00083 -0.00172 -0.00255 -1.93281 D71 0.47006 0.00004 -0.00010 -0.00021 -0.00031 0.46975 D72 2.55187 -0.00014 0.00010 -0.00059 -0.00049 2.55138 D73 -1.44594 -0.00010 0.00062 -0.00076 -0.00014 -1.44608 D74 -1.16652 0.00030 -0.00062 -0.00020 -0.00082 -1.16734 D75 0.91529 0.00011 -0.00042 -0.00058 -0.00100 0.91429 D76 -3.08252 0.00015 0.00010 -0.00075 -0.00065 -3.08317 D77 3.01894 0.00012 -0.00115 -0.00072 -0.00187 3.01707 D78 -1.18244 -0.00006 -0.00095 -0.00110 -0.00205 -1.18448 D79 1.10293 -0.00002 -0.00043 -0.00127 -0.00170 1.10124 D80 -1.22220 0.00009 0.00026 0.00022 0.00049 -1.22172 D81 -0.23732 0.00007 -0.00033 0.00003 -0.00030 -0.23762 D82 1.43239 0.00010 0.00076 0.00070 0.00146 1.43385 D83 0.42496 -0.00023 -0.00029 0.00047 0.00017 0.42513 D84 -0.56856 -0.00009 0.00044 -0.00003 0.00041 -0.56815 D85 -2.70407 -0.00024 0.00016 0.00011 0.00027 -2.70380 D86 0.70869 0.00017 -0.00034 0.00009 -0.00025 0.70844 D87 2.24587 -0.00001 -0.00142 -0.00031 -0.00173 2.24415 D88 -2.73368 0.00015 0.00050 0.00076 0.00126 -2.73242 D89 -0.00692 -0.00005 0.00049 -0.00012 0.00037 -0.00654 D90 -0.81255 0.00000 0.00100 -0.00080 0.00020 -0.81234 D91 -2.93050 0.00000 0.00072 -0.00047 0.00025 -2.93026 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.006147 0.001800 NO RMS Displacement 0.001142 0.001200 YES Predicted change in Energy=-4.889587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.755052 -0.332670 -0.260768 2 6 0 -4.203664 0.440703 1.099887 3 6 0 -4.052499 0.749797 -1.111696 4 6 0 -6.163648 -0.076986 0.324392 5 6 0 -5.581404 0.355153 1.706399 6 6 0 -3.840840 1.636214 0.146146 7 6 0 -2.797506 0.318277 1.396531 8 6 0 -4.444251 -1.764874 -0.509812 9 8 0 -3.698336 -2.158008 -1.384204 10 8 0 -2.343893 1.152181 0.290846 11 6 0 -2.534488 0.501899 -1.158770 12 1 0 -6.721050 0.715190 -0.189758 13 1 0 -6.807739 -0.962154 0.362741 14 1 0 -5.680233 -0.409333 2.489696 15 1 0 -5.973389 1.294399 2.113227 16 1 0 -4.548662 1.103855 -2.011772 17 1 0 -3.946155 2.689038 0.283543 18 1 0 -2.181062 -0.529478 -1.149350 19 1 0 -1.957136 1.141950 -1.818944 20 1 0 -2.175796 -0.436110 1.769150 21 1 0 -4.936501 -2.477983 0.174618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.659372 0.000000 3 C 1.545767 2.238188 0.000000 4 C 1.546586 2.170468 2.683816 0.000000 5 C 2.241809 1.507762 3.230319 1.560671 0.000000 6 C 2.208590 1.571786 1.553287 2.891758 2.665535 7 C 2.646197 1.442312 2.837679 3.554803 2.801333 8 C 1.486550 2.741091 2.615207 2.549743 3.270967 9 O 2.389690 3.630339 2.941942 3.650715 4.406104 10 O 2.884917 2.149301 2.246858 4.012792 3.622227 11 C 2.536497 2.809168 1.538839 3.963039 4.185025 12 H 2.228946 2.841789 2.823532 1.096627 2.241391 13 H 2.235741 3.048376 3.563157 1.095375 2.246021 14 H 2.902910 2.198724 4.118631 2.243365 1.098981 15 H 3.125309 2.210789 3.792959 2.262040 1.096059 16 H 2.274250 3.200189 1.087047 3.075748 3.930892 17 H 3.175108 2.405772 2.391371 3.545395 3.185212 18 H 2.730153 3.176670 2.267209 4.270556 4.527715 19 H 3.525727 3.749427 2.246003 4.875904 5.116876 20 H 3.283874 2.308455 3.636986 4.256672 3.496885 21 H 2.196555 3.148317 3.585336 2.700576 3.284649 6 7 8 9 10 6 C 0.000000 7 C 2.094986 0.000000 8 C 3.515934 3.268858 0.000000 9 O 4.093703 3.830923 1.214704 0.000000 10 O 1.579898 1.457292 3.682630 3.949387 0.000000 11 C 2.167033 2.575357 3.034238 2.912124 1.600181 12 H 3.042487 4.250653 3.381859 4.338060 4.425093 13 H 3.949800 4.334765 2.644198 3.761684 4.939787 14 H 3.613842 3.167733 3.515990 4.689657 4.290038 15 H 2.921303 3.398926 4.310192 5.415442 4.063809 16 H 2.332601 3.911548 3.239814 3.428796 3.188320 17 H 1.066962 2.859833 4.551357 5.131925 2.220186 18 H 3.020495 2.753217 2.656546 2.238166 2.220057 19 H 2.766625 3.424024 4.043414 3.756394 2.144970 20 H 3.114650 1.046169 3.479248 3.902141 2.176306 21 H 4.257688 3.726586 1.104209 2.016275 4.462422 11 12 13 14 15 11 C 0.000000 12 H 4.302532 0.000000 13 H 4.766458 1.768121 0.000000 14 H 4.902791 3.086637 2.469984 0.000000 15 H 4.812491 2.489623 2.975294 1.769286 0.000000 16 H 2.268669 2.861829 3.874291 4.881946 4.368269 17 H 2.976012 3.438042 4.639627 4.180196 3.066339 18 H 1.090292 4.804321 4.886692 5.049879 5.324723 19 H 1.085739 5.052845 5.719733 5.901890 5.622766 20 H 3.095358 5.081550 4.869251 3.577846 4.187454 21 H 4.053059 3.676104 2.415504 3.192497 4.366259 16 17 18 19 20 16 H 0.000000 17 H 2.853821 0.000000 18 H 3.002844 3.940505 0.000000 19 H 2.598969 3.281788 1.814434 0.000000 20 H 4.722007 3.886869 2.919998 3.925876 0.000000 21 H 4.214295 5.262201 3.625190 5.094587 3.785931 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672102 0.453621 0.307370 2 6 0 -0.348706 -0.973136 -0.475762 3 6 0 0.565122 0.198352 1.198162 4 6 0 -2.032707 -0.196071 0.651732 5 6 0 -1.797306 -1.371301 -0.347826 6 6 0 0.651741 -1.270182 0.699559 7 6 0 0.781376 -0.985080 -1.371885 8 6 0 -0.774874 1.734391 -0.440223 9 8 0 0.036683 2.634943 -0.363503 10 8 0 1.794281 -0.901610 -0.327492 11 6 0 1.860957 0.507468 0.427912 12 1 0 -2.121087 -0.513817 1.697589 13 1 0 -2.904785 0.425195 0.420747 14 1 0 -2.370962 -1.283496 -1.281083 15 1 0 -1.973377 -2.376424 0.052262 16 1 0 0.510145 0.466680 2.250136 17 1 0 0.851712 -2.175604 1.227413 18 1 0 1.845119 1.317712 -0.301464 19 1 0 2.785912 0.465411 0.994938 20 1 0 0.982964 -0.603088 -2.324730 21 1 0 -1.654359 1.822380 -1.102070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5429608 1.4873850 1.0101391 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 364.9043444019 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000061 0.000196 0.004818 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.983553283515E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0027 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 0.000167374 0.000202766 -0.000012470 2 6 0.000166348 -0.000165458 -0.000258509 3 6 0.000098554 -0.000039454 0.000296211 4 6 0.000030112 0.000039091 0.000020261 5 6 0.000083178 -0.000251450 0.000054562 6 6 0.000029958 0.000095003 -0.000167526 7 6 -0.000390329 -0.000062793 0.000062131 8 6 -0.000172925 -0.000036745 0.000189926 9 8 0.000113034 0.000184034 0.000077885 10 8 0.000027894 -0.000120907 -0.000247205 11 6 -0.000138195 -0.000151942 0.000044003 12 1 0.000005536 0.000005383 0.000013268 13 1 0.000000758 -0.000011921 0.000016265 14 1 -0.000019000 0.000101839 -0.000079986 15 1 -0.000029091 0.000081802 0.000015896 16 1 0.000027604 -0.000018891 0.000058443 17 1 0.000011920 -0.000005862 -0.000002413 18 1 -0.000064121 0.000122213 0.000054482 19 1 -0.000005880 0.000066005 0.000026279 20 1 0.000028413 0.000064625 -0.000048203 21 1 0.000028857 -0.000097337 -0.000113300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390329 RMS 0.000119042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335950 RMS 0.000061618 Search for a local minimum. Step number 33 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 DE= -5.68D-06 DEPred=-4.89D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 4.4234D+00 5.5078D-02 Trust test= 1.16D+00 RLast= 1.84D-02 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 -1 1 1 0 1 0 0 Eigenvalues --- 0.00383 0.00566 0.00693 0.01230 0.01472 Eigenvalues --- 0.01642 0.01734 0.02471 0.02600 0.02964 Eigenvalues --- 0.03312 0.03478 0.03923 0.04947 0.05118 Eigenvalues --- 0.05164 0.05688 0.05955 0.06172 0.06258 Eigenvalues --- 0.06823 0.06941 0.07149 0.07853 0.08144 Eigenvalues --- 0.09602 0.09909 0.10082 0.11492 0.11992 Eigenvalues --- 0.13967 0.15172 0.15717 0.16682 0.18377 Eigenvalues --- 0.21344 0.23846 0.25036 0.26447 0.29991 Eigenvalues --- 0.30370 0.31940 0.34346 0.35227 0.36677 Eigenvalues --- 0.37075 0.37170 0.37221 0.37299 0.37516 Eigenvalues --- 0.37678 0.39453 0.40847 0.47377 0.53007 Eigenvalues --- 0.84471 2.77460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 RFO step: Lambda=-9.72439378D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22630 -0.20497 -0.05142 0.03009 Iteration 1 RMS(Cart)= 0.00073147 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13576 -0.00013 -0.00056 -0.00095 -0.00150 3.13425 R2 2.92108 -0.00009 0.00017 -0.00038 -0.00021 2.92087 R3 2.92262 -0.00003 -0.00008 0.00002 -0.00006 2.92257 R4 2.80917 0.00006 -0.00016 0.00033 0.00018 2.80935 R5 2.84926 -0.00002 0.00009 -0.00001 0.00008 2.84933 R6 2.97024 0.00007 0.00028 0.00006 0.00034 2.97058 R7 2.72558 -0.00034 -0.00015 -0.00047 -0.00062 2.72495 R8 2.93529 -0.00016 -0.00009 -0.00032 -0.00042 2.93487 R9 2.05422 -0.00007 -0.00015 -0.00009 -0.00023 2.05399 R10 2.94924 -0.00009 -0.00022 0.00029 0.00007 2.94931 R11 2.07232 -0.00001 0.00003 -0.00001 0.00001 2.07234 R12 2.06996 0.00001 0.00008 0.00003 0.00011 2.07007 R13 2.07677 -0.00013 -0.00015 -0.00027 -0.00042 2.07635 R14 2.07125 0.00009 0.00018 0.00018 0.00036 2.07161 R15 2.01627 -0.00001 0.00008 -0.00005 0.00004 2.01630 R16 6.17725 -0.00012 -0.00075 -0.00254 -0.00329 6.17396 R17 2.75388 0.00005 -0.00019 0.00023 0.00004 2.75392 R18 1.97697 -0.00005 0.00023 -0.00005 0.00018 1.97716 R19 2.29546 -0.00005 -0.00018 0.00027 0.00009 2.29555 R20 2.08665 -0.00002 0.00003 -0.00004 -0.00001 2.08664 R21 5.50312 -0.00016 -0.00176 -0.00317 -0.00493 5.49819 R22 3.02390 -0.00022 -0.00015 -0.00061 -0.00076 3.02314 R23 2.06035 -0.00014 -0.00032 -0.00018 -0.00050 2.05985 R24 2.05175 0.00002 0.00009 0.00014 0.00022 2.05197 A1 1.54478 -0.00005 0.00011 -0.00009 0.00002 1.54480 A2 1.48604 0.00001 0.00008 0.00022 0.00030 1.48634 A3 2.11405 0.00005 -0.00028 -0.00063 -0.00091 2.11314 A4 2.10187 0.00004 -0.00008 -0.00005 -0.00012 2.10175 A5 2.07994 -0.00001 -0.00018 -0.00007 -0.00025 2.07969 A6 1.99664 -0.00003 0.00029 0.00036 0.00065 1.99729 A7 1.57057 -0.00001 0.00005 0.00023 0.00028 1.57085 A8 1.50439 0.00004 0.00005 0.00027 0.00033 1.50472 A9 2.04098 0.00001 0.00025 0.00006 0.00031 2.04129 A10 2.09229 0.00007 -0.00015 -0.00021 -0.00036 2.09192 A11 2.50363 0.00000 0.00005 -0.00024 -0.00019 2.50344 A12 1.53510 -0.00008 -0.00022 0.00012 -0.00010 1.53500 A13 1.58658 0.00010 -0.00007 0.00023 0.00017 1.58674 A14 2.06740 -0.00004 -0.00015 -0.00038 -0.00053 2.06687 A15 2.14938 -0.00006 0.00035 -0.00009 0.00026 2.14963 A16 1.61184 -0.00002 -0.00002 -0.00022 -0.00023 1.61161 A17 1.98774 0.00001 0.00006 0.00005 0.00011 1.98785 A18 1.99895 0.00000 -0.00005 -0.00001 -0.00006 1.99889 A19 1.98754 -0.00001 0.00002 0.00006 0.00008 1.98762 A20 1.99558 0.00001 -0.00010 0.00003 -0.00007 1.99551 A21 1.87684 0.00000 0.00007 0.00006 0.00013 1.87697 A22 1.57120 0.00000 -0.00009 -0.00018 -0.00026 1.57094 A23 1.99144 0.00003 0.00024 0.00035 0.00059 1.99204 A24 2.01250 -0.00002 -0.00019 -0.00025 -0.00044 2.01205 A25 1.98776 0.00001 0.00000 0.00026 0.00026 1.98802 A26 2.01810 -0.00002 -0.00003 -0.00013 -0.00015 2.01795 A27 1.87485 0.00000 0.00005 -0.00005 0.00000 1.87486 A28 1.59666 -0.00009 -0.00009 -0.00046 -0.00055 1.59611 A29 2.27786 0.00005 0.00000 0.00017 0.00017 2.27803 A30 2.28358 0.00005 0.00011 0.00035 0.00045 2.28403 A31 0.98004 0.00002 -0.00014 0.00028 0.00014 0.98017 A32 1.66981 -0.00013 0.00018 0.00005 0.00023 1.67003 A33 2.36576 0.00008 0.00024 -0.00071 -0.00047 2.36529 A34 1.64988 -0.00007 0.00003 0.00005 0.00007 1.64995 A35 1.61837 0.00002 0.00094 -0.00222 -0.00128 1.61709 A36 2.09196 0.00004 0.00025 -0.00094 -0.00069 2.09127 A37 0.91933 -0.00009 0.00015 0.00044 0.00059 0.91992 A38 2.16614 -0.00010 -0.00028 -0.00019 -0.00047 2.16567 A39 2.00993 0.00014 0.00022 0.00036 0.00059 2.01051 A40 1.89304 -0.00002 -0.00020 -0.00146 -0.00166 1.89139 A41 1.84903 0.00011 -0.00012 0.00110 0.00098 1.85000 A42 2.10705 -0.00004 0.00005 -0.00017 -0.00012 2.10693 A43 1.46468 -0.00001 0.00036 0.00082 0.00118 1.46585 A44 2.00173 0.00005 -0.00012 0.00021 0.00008 2.00181 A45 2.08164 0.00000 0.00017 -0.00072 -0.00055 2.08109 A46 0.74688 -0.00003 0.00023 -0.00119 -0.00096 0.74592 A47 2.35167 0.00004 -0.00063 0.00031 -0.00032 2.35135 A48 1.91557 -0.00006 -0.00010 -0.00017 -0.00027 1.91530 A49 1.82134 -0.00005 0.00061 -0.00001 0.00060 1.82194 A50 1.97201 0.00006 -0.00005 -0.00001 -0.00006 1.97194 D1 2.31407 0.00007 -0.00015 -0.00016 -0.00032 2.31376 D2 0.22050 0.00000 0.00000 0.00008 0.00008 0.22058 D3 -1.27631 0.00008 0.00025 -0.00020 0.00005 -1.27626 D4 0.20732 0.00002 -0.00006 -0.00011 -0.00017 0.20715 D5 -1.88626 -0.00004 0.00010 0.00014 0.00023 -1.88602 D6 2.90012 0.00003 0.00034 -0.00014 0.00020 2.90032 D7 -1.81129 0.00004 -0.00040 -0.00054 -0.00094 -1.81223 D8 2.37832 -0.00003 -0.00025 -0.00030 -0.00055 2.37778 D9 0.88151 0.00005 0.00000 -0.00058 -0.00057 0.88094 D10 -0.22270 -0.00002 -0.00003 -0.00011 -0.00014 -0.22284 D11 -2.47581 0.00000 -0.00034 0.00000 -0.00034 -2.47615 D12 1.23436 -0.00004 0.00013 0.00009 0.00022 1.23458 D13 -1.01875 -0.00002 -0.00018 0.00021 0.00003 -1.01872 D14 -2.40939 -0.00004 0.00030 0.00073 0.00102 -2.40837 D15 1.62068 -0.00002 -0.00001 0.00084 0.00083 1.62151 D16 -0.20036 -0.00003 0.00004 0.00012 0.00016 -0.20020 D17 1.84986 -0.00004 0.00007 0.00009 0.00016 1.85002 D18 -2.26288 -0.00002 0.00017 0.00021 0.00038 -2.26250 D19 -1.69090 0.00003 -0.00014 0.00009 -0.00005 -1.69095 D20 0.35933 0.00001 -0.00011 0.00006 -0.00005 0.35927 D21 2.52977 0.00003 0.00000 0.00017 0.00017 2.52994 D22 1.93036 0.00003 -0.00018 -0.00041 -0.00059 1.92977 D23 -2.30260 0.00001 -0.00015 -0.00044 -0.00059 -2.30319 D24 -0.13215 0.00003 -0.00004 -0.00032 -0.00037 -0.13252 D25 -0.39166 0.00000 0.00007 0.00025 0.00032 -0.39134 D26 -1.92700 0.00002 0.00003 0.00189 0.00192 -1.92508 D27 1.20256 -0.00001 -0.00020 0.00165 0.00145 1.20402 D28 1.48624 -0.00004 -0.00014 -0.00042 -0.00056 1.48568 D29 -0.04910 -0.00003 -0.00018 0.00122 0.00104 -0.04806 D30 3.08046 -0.00005 -0.00041 0.00098 0.00057 3.08104 D31 -2.12854 -0.00002 -0.00008 0.00007 0.00000 -2.12854 D32 2.61931 -0.00001 -0.00011 0.00172 0.00160 2.62091 D33 -0.53431 -0.00003 -0.00034 0.00147 0.00113 -0.53318 D34 -0.20467 -0.00003 0.00005 0.00012 0.00017 -0.20450 D35 1.82601 -0.00001 0.00006 0.00040 0.00046 1.82647 D36 -2.27458 0.00000 0.00018 0.00042 0.00060 -2.27398 D37 1.28938 0.00001 0.00015 0.00058 0.00072 1.29011 D38 -2.96312 0.00003 0.00016 0.00086 0.00101 -2.96211 D39 -0.78053 0.00003 0.00027 0.00088 0.00116 -0.77937 D40 -2.63938 -0.00004 -0.00071 -0.00013 -0.00084 -2.64023 D41 -0.60870 -0.00002 -0.00070 0.00015 -0.00055 -0.60925 D42 1.57389 -0.00002 -0.00059 0.00018 -0.00041 1.57348 D43 -0.21941 -0.00001 -0.00002 -0.00007 -0.00009 -0.21951 D44 2.43260 0.00000 0.00004 0.00008 0.00012 2.43273 D45 -1.75172 -0.00002 -0.00012 -0.00052 -0.00064 -1.75236 D46 0.90029 -0.00001 -0.00006 -0.00036 -0.00042 0.89987 D47 1.82568 0.00001 0.00025 -0.00004 0.00021 1.82589 D48 -1.80549 0.00001 0.00031 0.00012 0.00042 -1.80507 D49 -0.37011 -0.00001 -0.00013 -0.00010 -0.00022 -0.37034 D50 1.22966 0.00000 -0.00023 -0.00005 -0.00028 1.22938 D51 -1.29510 0.00002 -0.00151 0.00303 0.00153 -1.29357 D52 1.95532 0.00000 0.00069 0.00018 0.00086 1.95619 D53 -2.72809 0.00001 0.00059 0.00023 0.00081 -2.72728 D54 1.03034 0.00003 -0.00070 0.00331 0.00261 1.03295 D55 -1.84814 -0.00001 -0.00005 -0.00046 -0.00052 -1.84866 D56 -0.24838 0.00000 -0.00015 -0.00042 -0.00057 -0.24895 D57 -2.77313 0.00002 -0.00144 0.00267 0.00123 -2.77189 D58 0.23533 0.00001 -0.00003 0.00004 0.00001 0.23534 D59 -2.41406 0.00000 -0.00005 -0.00003 -0.00008 -2.41414 D60 2.42417 0.00001 -0.00011 -0.00030 -0.00041 2.42376 D61 -0.22522 0.00000 -0.00013 -0.00037 -0.00050 -0.22572 D62 0.22002 0.00002 -0.00008 -0.00020 -0.00029 0.21974 D63 -1.81395 -0.00001 -0.00031 -0.00056 -0.00087 -1.81483 D64 2.28501 0.00000 -0.00036 -0.00061 -0.00097 2.28403 D65 -1.83038 0.00002 -0.00015 -0.00016 -0.00031 -1.83068 D66 2.41883 -0.00001 -0.00038 -0.00052 -0.00090 2.41794 D67 0.23461 0.00000 -0.00042 -0.00057 -0.00099 0.23361 D68 2.28539 0.00002 -0.00018 -0.00032 -0.00050 2.28489 D69 0.25141 -0.00001 -0.00041 -0.00068 -0.00109 0.25032 D70 -1.93281 -0.00001 -0.00046 -0.00073 -0.00119 -1.93400 D71 0.46975 0.00002 -0.00002 -0.00027 -0.00029 0.46946 D72 2.55138 -0.00009 -0.00024 0.00047 0.00023 2.55161 D73 -1.44608 -0.00008 -0.00039 0.00004 -0.00035 -1.44643 D74 -1.16734 0.00013 -0.00021 -0.00031 -0.00052 -1.16786 D75 0.91429 0.00002 -0.00044 0.00043 0.00000 0.91429 D76 -3.08317 0.00003 -0.00059 0.00000 -0.00058 -3.08375 D77 3.01707 0.00009 -0.00058 0.00090 0.00032 3.01739 D78 -1.18448 -0.00002 -0.00080 0.00164 0.00084 -1.18364 D79 1.10124 -0.00001 -0.00095 0.00121 0.00026 1.10149 D80 -1.22172 0.00003 0.00017 0.00035 0.00052 -1.22120 D81 -0.23762 0.00004 0.00004 0.00063 0.00067 -0.23695 D82 1.43385 0.00004 0.00118 -0.00205 -0.00086 1.43298 D83 0.42513 -0.00016 0.00026 -0.00128 -0.00102 0.42411 D84 -0.56815 -0.00004 0.00019 -0.00096 -0.00077 -0.56892 D85 -2.70380 -0.00014 0.00050 -0.00103 -0.00053 -2.70432 D86 0.70844 0.00009 -0.00022 0.00216 0.00194 0.71038 D87 2.24415 -0.00002 -0.00042 0.00197 0.00155 2.24570 D88 -2.73242 0.00000 0.00067 -0.00006 0.00061 -2.73181 D89 -0.00654 -0.00007 0.00000 -0.00155 -0.00155 -0.00809 D90 -0.81234 -0.00001 -0.00022 -0.00014 -0.00036 -0.81270 D91 -2.93026 -0.00002 -0.00045 -0.00003 -0.00049 -2.93075 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.005111 0.001800 NO RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-1.338166D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.755240 -0.332488 -0.260607 2 6 0 -4.203811 0.440097 1.099508 3 6 0 -4.052698 0.749990 -1.111329 4 6 0 -6.163887 -0.076742 0.324322 5 6 0 -5.581490 0.355226 1.706359 6 6 0 -3.840829 1.636238 0.146323 7 6 0 -2.797996 0.317724 1.396194 8 6 0 -4.443315 -1.764608 -0.509292 9 8 0 -3.695631 -2.156769 -1.382678 10 8 0 -2.343986 1.151521 0.290562 11 6 0 -2.534886 0.501770 -1.158807 12 1 0 -6.721240 0.715494 -0.189805 13 1 0 -6.807958 -0.961996 0.362688 14 1 0 -5.681019 -0.408638 2.489860 15 1 0 -5.972781 1.295168 2.112762 16 1 0 -4.549177 1.103702 -2.011216 17 1 0 -3.945835 2.689049 0.284202 18 1 0 -2.181677 -0.529400 -1.149395 19 1 0 -1.957727 1.141635 -1.819524 20 1 0 -2.176415 -0.437432 1.767744 21 1 0 -4.935705 -2.478483 0.174230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.658576 0.000000 3 C 1.545656 2.237558 0.000000 4 C 1.546556 2.170238 2.683598 0.000000 5 C 2.241561 1.507803 3.229924 1.560708 0.000000 6 C 2.208534 1.571964 1.553065 2.891812 2.665446 7 C 2.645481 1.441982 2.837041 3.554396 2.800972 8 C 1.486643 2.739766 2.615001 2.550328 3.270817 9 O 2.389521 3.628113 2.941151 3.651390 4.405534 10 O 2.884479 2.149295 2.246380 4.012657 3.622154 11 C 2.536281 2.808754 1.538707 3.962826 4.184787 12 H 2.228999 2.841764 2.823387 1.096634 2.241487 13 H 2.235716 3.048008 3.563016 1.095434 2.246052 14 H 2.903090 2.198994 4.118545 2.243406 1.098758 15 H 3.124828 2.210675 3.791925 2.262117 1.096249 16 H 2.273706 3.199415 1.086923 3.074976 3.930172 17 H 3.175160 2.406047 2.391417 3.545555 3.185063 18 H 2.729825 3.175927 2.266938 4.270215 4.527319 19 H 3.525527 3.749372 2.245847 4.875684 5.116829 20 H 3.282614 2.308014 3.635858 4.255995 3.496657 21 H 2.197031 3.148002 3.585443 2.701726 3.285478 6 7 8 9 10 6 C 0.000000 7 C 2.094793 0.000000 8 C 3.515476 3.267117 0.000000 9 O 4.092166 3.827661 1.214753 0.000000 10 O 1.579967 1.457314 3.681135 3.946069 0.000000 11 C 2.166996 2.575098 3.033222 2.909514 1.599778 12 H 3.042617 4.250348 3.382591 4.339026 4.425068 13 H 3.949872 4.334237 2.645009 3.763026 4.939555 14 H 3.613859 3.167890 3.516458 4.689806 4.290314 15 H 2.920347 3.398254 4.310065 5.414737 4.063152 16 H 2.332451 3.910862 3.239473 3.428450 3.187999 17 H 1.066981 2.859588 4.551063 5.130598 2.220350 18 H 3.020209 2.752724 2.655273 2.234906 2.219306 19 H 2.766814 3.424284 4.042412 3.753746 2.145170 20 H 3.114384 1.046266 3.476365 3.897344 2.175987 21 H 4.257988 3.725825 1.104205 2.016245 4.461779 11 12 13 14 15 11 C 0.000000 12 H 4.302348 0.000000 13 H 4.766204 1.768260 0.000000 14 H 4.903036 3.086477 2.470032 0.000000 15 H 4.811628 2.489583 2.975746 1.769260 0.000000 16 H 2.268544 2.861137 3.873580 4.881386 4.366979 17 H 2.976112 3.438383 4.639832 4.179887 3.065134 18 H 1.090026 4.803978 4.886308 5.050164 5.323832 19 H 1.085857 5.052587 5.719445 5.902291 5.622019 20 H 3.094398 5.081011 4.868320 3.578342 4.187283 21 H 4.052509 3.677247 2.416729 3.194041 4.367365 16 17 18 19 20 16 H 0.000000 17 H 2.854171 0.000000 18 H 3.002468 3.940288 0.000000 19 H 2.598807 3.282183 1.814272 0.000000 20 H 4.720766 3.886725 2.918593 3.925527 0.000000 21 H 4.213981 5.262635 3.624304 5.093983 3.784027 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668791 0.458620 0.307799 2 6 0 -0.356732 -0.969221 -0.476269 3 6 0 0.566171 0.192783 1.198444 4 6 0 -2.034535 -0.180318 0.651800 5 6 0 -1.808316 -1.356632 -0.348659 6 6 0 0.641328 -1.275817 0.698867 7 6 0 0.773031 -0.989697 -1.372110 8 6 0 -0.760322 1.740410 -0.439694 9 8 0 0.059962 2.633112 -0.363260 10 8 0 1.786741 -0.914907 -0.327811 11 6 0 1.864377 0.492531 0.428748 12 1 0 -2.125527 -0.498072 1.697439 13 1 0 -2.901614 0.448091 0.421035 14 1 0 -2.381632 -1.264307 -1.281426 15 1 0 -1.991481 -2.360807 0.051147 16 1 0 0.512751 0.461004 2.250398 17 1 0 0.834123 -2.183419 1.225685 18 1 0 1.854971 1.303174 -0.299899 19 1 0 2.788833 0.443212 0.996230 20 1 0 0.977759 -0.607458 -2.324293 21 1 0 -1.639075 1.836994 -1.101308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5427498 1.4885660 1.0106719 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 364.9387468305 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000239 0.000072 0.004063 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.983536021965E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0027 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 0.000110010 0.000024748 -0.000050591 2 6 -0.000066742 0.000028427 -0.000065859 3 6 -0.000005380 -0.000060984 0.000066016 4 6 -0.000011279 -0.000035241 0.000034666 5 6 0.000024290 -0.000087328 0.000011725 6 6 0.000046704 0.000115055 -0.000101563 7 6 -0.000024437 -0.000224578 0.000158368 8 6 -0.000158875 -0.000054918 0.000110388 9 8 0.000048311 0.000148556 0.000114132 10 8 0.000073855 0.000063196 -0.000164998 11 6 -0.000080700 -0.000038738 -0.000057848 12 1 0.000011846 -0.000006506 0.000018867 13 1 0.000013591 0.000015677 0.000009173 14 1 -0.000005877 0.000036328 -0.000029472 15 1 -0.000016245 0.000004957 -0.000002869 16 1 0.000012038 0.000038712 -0.000012502 17 1 0.000014192 -0.000030094 -0.000009772 18 1 0.000004135 -0.000020167 0.000022847 19 1 -0.000013860 0.000053046 0.000078392 20 1 0.000014929 0.000082054 -0.000013731 21 1 0.000009494 -0.000052201 -0.000115369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224578 RMS 0.000070328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125869 RMS 0.000030409 Search for a local minimum. Step number 34 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 DE= -1.73D-06 DEPred=-1.34D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 4.4234D+00 3.1348D-02 Trust test= 1.29D+00 RLast= 1.04D-02 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 -1 1 1 0 1 0 0 Eigenvalues --- 0.00369 0.00557 0.00659 0.01199 0.01420 Eigenvalues --- 0.01512 0.01880 0.02429 0.02677 0.02973 Eigenvalues --- 0.03300 0.03475 0.03875 0.04944 0.05124 Eigenvalues --- 0.05155 0.05727 0.05963 0.06075 0.06295 Eigenvalues --- 0.06824 0.06901 0.07245 0.07929 0.08173 Eigenvalues --- 0.08266 0.10004 0.10287 0.11499 0.12352 Eigenvalues --- 0.13799 0.14582 0.15577 0.16527 0.18626 Eigenvalues --- 0.20722 0.24090 0.24996 0.26452 0.28483 Eigenvalues --- 0.30510 0.32659 0.34779 0.35307 0.36612 Eigenvalues --- 0.36824 0.37096 0.37218 0.37249 0.37593 Eigenvalues --- 0.37848 0.39299 0.40930 0.47592 0.57385 Eigenvalues --- 0.85079 2.74219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-3.74492571D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31944 -0.16370 -0.26587 0.09175 0.01838 Iteration 1 RMS(Cart)= 0.00050997 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13425 -0.00003 -0.00051 -0.00039 -0.00090 3.13335 R2 2.92087 0.00000 0.00002 -0.00002 0.00000 2.92087 R3 2.92257 0.00000 0.00004 0.00002 0.00006 2.92263 R4 2.80935 -0.00003 -0.00010 0.00000 -0.00010 2.80925 R5 2.84933 0.00000 -0.00001 0.00012 0.00011 2.84944 R6 2.97058 0.00010 0.00024 0.00030 0.00053 2.97111 R7 2.72495 0.00001 -0.00017 0.00011 -0.00006 2.72489 R8 2.93487 -0.00003 -0.00013 0.00000 -0.00013 2.93474 R9 2.05399 0.00002 -0.00006 0.00005 -0.00001 2.05398 R10 2.94931 -0.00004 -0.00018 0.00002 -0.00016 2.94915 R11 2.07234 -0.00002 0.00002 -0.00003 -0.00001 2.07233 R12 2.07007 -0.00002 0.00006 -0.00004 0.00002 2.07009 R13 2.07635 -0.00005 -0.00026 -0.00005 -0.00031 2.07604 R14 2.07161 0.00001 0.00023 0.00001 0.00024 2.07185 R15 2.01630 -0.00003 0.00006 -0.00009 -0.00003 2.01627 R16 6.17396 0.00001 -0.00180 0.00090 -0.00090 6.17306 R17 2.75392 0.00013 0.00014 0.00071 0.00085 2.75477 R18 1.97716 -0.00006 0.00009 -0.00008 0.00001 1.97717 R19 2.29555 -0.00007 -0.00012 0.00006 -0.00006 2.29549 R20 2.08664 -0.00004 -0.00002 -0.00008 -0.00010 2.08655 R21 5.49819 -0.00006 -0.00189 -0.00169 -0.00359 5.49460 R22 3.02314 -0.00009 -0.00039 -0.00029 -0.00068 3.02246 R23 2.05985 0.00002 -0.00035 0.00016 -0.00019 2.05966 R24 2.05197 -0.00002 0.00015 0.00001 0.00016 2.05214 A1 1.54480 0.00000 -0.00006 0.00003 -0.00003 1.54477 A2 1.48634 0.00000 0.00003 0.00008 0.00011 1.48645 A3 2.11314 0.00002 -0.00048 0.00030 -0.00018 2.11296 A4 2.10175 0.00003 0.00007 0.00006 0.00013 2.10187 A5 2.07969 -0.00001 0.00005 -0.00013 -0.00008 2.07961 A6 1.99729 -0.00002 0.00013 -0.00011 0.00002 1.99731 A7 1.57085 0.00000 0.00012 0.00008 0.00019 1.57104 A8 1.50472 0.00001 0.00020 0.00012 0.00032 1.50503 A9 2.04129 0.00000 0.00001 0.00031 0.00032 2.04161 A10 2.09192 0.00004 -0.00002 0.00004 0.00002 2.09194 A11 2.50344 -0.00001 -0.00011 -0.00030 -0.00041 2.50303 A12 1.53500 -0.00003 -0.00004 -0.00001 -0.00005 1.53495 A13 1.58674 0.00004 0.00016 0.00009 0.00025 1.58699 A14 2.06687 0.00001 -0.00004 0.00010 0.00005 2.06692 A15 2.14963 -0.00004 0.00027 -0.00017 0.00010 2.14973 A16 1.61161 0.00000 -0.00001 -0.00004 -0.00006 1.61155 A17 1.98785 0.00000 0.00003 0.00003 0.00006 1.98791 A18 1.99889 0.00000 0.00003 -0.00005 -0.00002 1.99887 A19 1.98762 -0.00001 -0.00008 0.00003 -0.00005 1.98757 A20 1.99551 0.00000 -0.00009 0.00000 -0.00008 1.99543 A21 1.87697 0.00000 0.00009 0.00003 0.00012 1.87709 A22 1.57094 0.00000 -0.00006 -0.00009 -0.00015 1.57079 A23 1.99204 0.00001 0.00029 0.00009 0.00038 1.99242 A24 2.01205 0.00000 -0.00017 0.00005 -0.00012 2.01193 A25 1.98802 0.00000 0.00004 0.00007 0.00012 1.98814 A26 2.01795 -0.00001 -0.00010 -0.00005 -0.00015 2.01780 A27 1.87486 0.00000 0.00000 -0.00007 -0.00006 1.87479 A28 1.59611 -0.00004 -0.00027 -0.00022 -0.00049 1.59562 A29 2.27803 0.00003 0.00018 0.00005 0.00023 2.27826 A30 2.28403 0.00001 0.00020 -0.00003 0.00016 2.28420 A31 0.98017 -0.00001 0.00013 -0.00026 -0.00013 0.98004 A32 1.67003 -0.00006 0.00001 -0.00017 -0.00016 1.66987 A33 2.36529 0.00005 -0.00002 0.00002 0.00000 2.36529 A34 1.64995 -0.00001 0.00004 -0.00022 -0.00018 1.64977 A35 1.61709 0.00004 -0.00037 0.00005 -0.00032 1.61678 A36 2.09127 0.00001 -0.00022 -0.00012 -0.00034 2.09093 A37 0.91992 -0.00001 0.00037 -0.00021 0.00016 0.92008 A38 2.16567 -0.00008 -0.00024 -0.00024 -0.00048 2.16520 A39 2.01051 0.00009 0.00040 0.00027 0.00066 2.01118 A40 1.89139 -0.00005 -0.00050 -0.00122 -0.00173 1.88966 A41 1.85000 0.00007 0.00026 0.00142 0.00168 1.85168 A42 2.10693 -0.00001 -0.00016 -0.00003 -0.00019 2.10674 A43 1.46585 0.00005 0.00042 0.00082 0.00124 1.46709 A44 2.00181 -0.00001 0.00006 -0.00004 0.00002 2.00183 A45 2.08109 0.00000 -0.00031 0.00005 -0.00026 2.08083 A46 0.74592 0.00001 -0.00007 -0.00004 -0.00011 0.74581 A47 2.35135 0.00008 0.00044 0.00003 0.00046 2.35181 A48 1.91530 -0.00003 -0.00016 -0.00002 -0.00018 1.91512 A49 1.82194 -0.00008 -0.00019 -0.00011 -0.00030 1.82163 A50 1.97194 0.00005 0.00015 -0.00001 0.00015 1.97209 D1 2.31376 0.00003 -0.00010 -0.00001 -0.00011 2.31364 D2 0.22058 -0.00001 -0.00006 -0.00004 -0.00010 0.22048 D3 -1.27626 0.00002 -0.00012 -0.00006 -0.00017 -1.27643 D4 0.20715 0.00000 -0.00018 -0.00006 -0.00024 0.20691 D5 -1.88602 -0.00004 -0.00014 -0.00009 -0.00023 -1.88625 D6 2.90032 -0.00001 -0.00019 -0.00011 -0.00030 2.90002 D7 -1.81223 0.00003 -0.00026 -0.00004 -0.00030 -1.81254 D8 2.37778 -0.00001 -0.00022 -0.00007 -0.00029 2.37748 D9 0.88094 0.00002 -0.00028 -0.00009 -0.00036 0.88057 D10 -0.22284 0.00000 0.00003 0.00002 0.00005 -0.22279 D11 -2.47615 0.00001 -0.00039 0.00012 -0.00027 -2.47642 D12 1.23458 -0.00001 0.00002 0.00013 0.00015 1.23474 D13 -1.01872 0.00000 -0.00040 0.00023 -0.00017 -1.01889 D14 -2.40837 -0.00002 0.00063 -0.00032 0.00031 -2.40805 D15 1.62151 0.00000 0.00021 -0.00022 -0.00001 1.62151 D16 -0.20020 0.00000 0.00016 0.00005 0.00021 -0.19999 D17 1.85002 -0.00001 0.00007 0.00007 0.00014 1.85017 D18 -2.26250 0.00000 0.00026 0.00009 0.00034 -2.26215 D19 -1.69095 0.00001 0.00022 -0.00002 0.00020 -1.69076 D20 0.35927 0.00000 0.00013 -0.00001 0.00013 0.35940 D21 2.52994 0.00001 0.00032 0.00001 0.00033 2.53027 D22 1.92977 0.00001 -0.00034 0.00041 0.00007 1.92985 D23 -2.30319 0.00000 -0.00042 0.00043 0.00000 -2.30318 D24 -0.13252 0.00001 -0.00024 0.00044 0.00020 -0.13232 D25 -0.39134 -0.00001 0.00012 0.00007 0.00019 -0.39115 D26 -1.92508 0.00002 0.00040 0.00180 0.00219 -1.92289 D27 1.20402 0.00001 0.00033 0.00167 0.00201 1.20602 D28 1.48568 -0.00001 -0.00030 0.00024 -0.00006 1.48562 D29 -0.04806 0.00002 -0.00002 0.00197 0.00195 -0.04611 D30 3.08104 0.00001 -0.00008 0.00184 0.00176 3.08279 D31 -2.12854 0.00000 0.00026 -0.00013 0.00013 -2.12841 D32 2.62091 0.00003 0.00053 0.00160 0.00213 2.62304 D33 -0.53318 0.00002 0.00047 0.00147 0.00194 -0.53124 D34 -0.20450 0.00000 0.00016 0.00006 0.00022 -0.20429 D35 1.82647 0.00000 0.00024 0.00012 0.00036 1.82683 D36 -2.27398 0.00000 0.00035 0.00015 0.00050 -2.27348 D37 1.29011 0.00000 0.00046 0.00023 0.00069 1.29080 D38 -2.96211 0.00000 0.00054 0.00030 0.00083 -2.96127 D39 -0.77937 0.00001 0.00065 0.00033 0.00098 -0.77839 D40 -2.64023 0.00000 0.00005 -0.00034 -0.00029 -2.64051 D41 -0.60925 0.00000 0.00013 -0.00028 -0.00015 -0.60940 D42 1.57348 0.00001 0.00024 -0.00024 0.00000 1.57348 D43 -0.21951 0.00000 0.00005 0.00004 0.00010 -0.21941 D44 2.43273 0.00000 0.00027 -0.00036 -0.00009 2.43264 D45 -1.75236 0.00001 -0.00020 -0.00011 -0.00031 -1.75267 D46 0.89987 0.00000 0.00002 -0.00051 -0.00049 0.89938 D47 1.82589 0.00001 0.00005 0.00035 0.00040 1.82629 D48 -1.80507 0.00001 0.00027 -0.00005 0.00022 -1.80484 D49 -0.37034 0.00000 -0.00009 0.00009 0.00000 -0.37034 D50 1.22938 0.00002 -0.00004 -0.00009 -0.00012 1.22925 D51 -1.29357 0.00001 0.00043 0.00047 0.00091 -1.29266 D52 1.95619 -0.00001 0.00004 0.00041 0.00045 1.95664 D53 -2.72728 0.00001 0.00009 0.00024 0.00033 -2.72696 D54 1.03295 0.00000 0.00056 0.00080 0.00136 1.03431 D55 -1.84866 0.00001 -0.00029 -0.00001 -0.00030 -1.84896 D56 -0.24895 0.00003 -0.00024 -0.00019 -0.00043 -0.24937 D57 -2.77189 0.00002 0.00023 0.00037 0.00061 -2.77129 D58 0.23534 -0.00001 -0.00009 -0.00007 -0.00017 0.23517 D59 -2.41414 -0.00001 -0.00031 0.00029 -0.00001 -2.41415 D60 2.42376 0.00002 0.00011 0.00004 0.00015 2.42390 D61 -0.22572 0.00002 -0.00011 0.00041 0.00030 -0.22542 D62 0.21974 0.00000 -0.00021 -0.00009 -0.00030 0.21943 D63 -1.81483 0.00000 -0.00051 -0.00017 -0.00068 -1.81551 D64 2.28403 0.00001 -0.00047 -0.00010 -0.00056 2.28347 D65 -1.83068 0.00000 -0.00022 -0.00011 -0.00033 -1.83101 D66 2.41794 -0.00001 -0.00052 -0.00019 -0.00070 2.41723 D67 0.23361 0.00000 -0.00048 -0.00011 -0.00059 0.23302 D68 2.28489 0.00000 -0.00021 -0.00017 -0.00038 2.28451 D69 0.25032 0.00000 -0.00051 -0.00025 -0.00076 0.24957 D70 -1.93400 0.00001 -0.00047 -0.00018 -0.00064 -1.93464 D71 0.46946 0.00000 -0.00010 -0.00017 -0.00027 0.46919 D72 2.55161 -0.00005 -0.00006 0.00037 0.00031 2.55192 D73 -1.44643 -0.00006 -0.00042 0.00050 0.00007 -1.44636 D74 -1.16786 0.00006 -0.00009 -0.00011 -0.00019 -1.16805 D75 0.91429 0.00001 -0.00006 0.00044 0.00039 0.91468 D76 -3.08375 0.00000 -0.00041 0.00057 0.00015 -3.08360 D77 3.01739 0.00005 0.00017 0.00003 0.00020 3.01759 D78 -1.18364 -0.00001 0.00020 0.00058 0.00078 -1.18286 D79 1.10149 -0.00002 -0.00015 0.00070 0.00055 1.10204 D80 -1.22120 0.00002 0.00017 0.00002 0.00018 -1.22101 D81 -0.23695 0.00001 0.00030 -0.00027 0.00004 -0.23691 D82 1.43298 0.00005 -0.00013 -0.00035 -0.00048 1.43250 D83 0.42411 -0.00006 -0.00015 -0.00131 -0.00146 0.42265 D84 -0.56892 -0.00002 -0.00031 -0.00034 -0.00065 -0.56957 D85 -2.70432 -0.00006 -0.00009 -0.00118 -0.00127 -2.70559 D86 0.71038 0.00004 0.00066 0.00086 0.00152 0.71190 D87 2.24570 0.00001 0.00071 0.00075 0.00146 2.24716 D88 -2.73181 0.00000 0.00030 0.00065 0.00095 -2.73086 D89 -0.00809 -0.00001 -0.00062 0.00003 -0.00059 -0.00868 D90 -0.81270 -0.00001 -0.00048 0.00009 -0.00039 -0.81309 D91 -2.93075 0.00000 -0.00047 0.00017 -0.00030 -2.93104 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003330 0.001800 NO RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-7.050225D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.755398 -0.332434 -0.260503 2 6 0 -4.203911 0.439825 1.099190 3 6 0 -4.052900 0.750077 -1.111218 4 6 0 -6.164047 -0.076892 0.324591 5 6 0 -5.581509 0.355272 1.706411 6 6 0 -3.840609 1.636410 0.146219 7 6 0 -2.798195 0.317451 1.396178 8 6 0 -4.443251 -1.764449 -0.509191 9 8 0 -3.693869 -2.155807 -1.381433 10 8 0 -2.344005 1.151318 0.290080 11 6 0 -2.534950 0.501560 -1.158882 12 1 0 -6.721635 0.715226 -0.189452 13 1 0 -6.807891 -0.962311 0.363227 14 1 0 -5.681303 -0.408088 2.490139 15 1 0 -5.972623 1.295590 2.112455 16 1 0 -4.549304 1.103736 -2.011164 17 1 0 -3.945395 2.689216 0.284164 18 1 0 -2.181446 -0.529402 -1.149275 19 1 0 -1.957872 1.141717 -1.819528 20 1 0 -2.176591 -0.437909 1.767290 21 1 0 -4.936598 -2.479045 0.172803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.658097 0.000000 3 C 1.545655 2.237178 0.000000 4 C 1.546587 2.170054 2.683723 0.000000 5 C 2.241462 1.507860 3.229791 1.560623 0.000000 6 C 2.208757 1.572246 1.552997 2.892332 2.665754 7 C 2.645295 1.441948 2.836986 3.554260 2.800805 8 C 1.486589 2.739159 2.614891 2.550330 3.270740 9 O 2.389145 3.626422 2.940423 3.651601 4.404939 10 O 2.884351 2.149449 2.246098 4.012781 3.622308 11 C 2.536340 2.808581 1.538897 3.963035 4.184832 12 H 2.229064 2.841720 2.823653 1.096628 2.241372 13 H 2.235736 3.047678 3.563178 1.095443 2.245926 14 H 2.903284 2.199178 4.118594 2.243286 1.098593 15 H 3.124585 2.210743 3.791437 2.262036 1.096376 16 H 2.273735 3.199121 1.086919 3.075228 3.930141 17 H 3.175395 2.406420 2.391424 3.546181 3.185427 18 H 2.730190 3.175745 2.267345 4.270615 4.527473 19 H 3.525596 3.749167 2.245935 4.875876 5.116784 20 H 3.282273 2.307987 3.635610 4.255764 3.496614 21 H 2.197391 3.148781 3.585647 2.701854 3.286521 6 7 8 9 10 6 C 0.000000 7 C 2.094917 0.000000 8 C 3.515477 3.266641 0.000000 9 O 4.090986 3.825489 1.214718 0.000000 10 O 1.579821 1.457764 3.680674 3.943750 0.000000 11 C 2.167006 2.575175 3.032904 2.907615 1.599418 12 H 3.043282 4.250391 3.382611 4.339472 4.425356 13 H 3.950343 4.333871 2.645007 3.763696 4.939540 14 H 3.614151 3.167880 3.516883 4.689721 4.290637 15 H 2.920228 3.398059 4.309971 5.414067 4.063095 16 H 2.332443 3.910832 3.239391 3.428258 3.187685 17 H 1.066963 2.859705 4.551088 5.129496 2.220274 18 H 3.020242 2.752612 2.655336 2.233051 2.218780 19 H 2.766510 3.424372 4.042263 3.752237 2.144676 20 H 3.114422 1.046271 3.475604 3.894582 2.176193 21 H 4.258975 3.726902 1.104153 2.016062 4.462603 11 12 13 14 15 11 C 0.000000 12 H 4.302764 0.000000 13 H 4.766315 1.768339 0.000000 14 H 4.903300 3.086151 2.469842 0.000000 15 H 4.811416 2.489300 2.975834 1.769190 0.000000 16 H 2.268617 2.861572 3.873951 4.881471 4.366564 17 H 2.976168 3.439252 4.640451 4.180071 3.065044 18 H 1.089926 4.804547 4.886621 5.050648 5.323768 19 H 1.085943 5.052967 5.719619 5.902462 5.621601 20 H 3.094108 5.080943 4.867786 3.578604 4.187365 21 H 4.052814 3.677085 2.416295 3.195856 4.368463 16 17 18 19 20 16 H 0.000000 17 H 2.854292 0.000000 18 H 3.002789 3.940274 0.000000 19 H 2.598786 3.281847 1.814349 0.000000 20 H 4.720503 3.886803 2.918003 3.925343 0.000000 21 H 4.213790 5.263630 3.624894 5.094321 3.785005 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667269 0.461045 0.308066 2 6 0 -0.360629 -0.967193 -0.476405 3 6 0 0.566631 0.190111 1.198648 4 6 0 -2.035580 -0.172693 0.651620 5 6 0 -1.813640 -1.349531 -0.349049 6 6 0 0.636603 -1.278504 0.698573 7 6 0 0.768860 -0.991904 -1.372429 8 6 0 -0.753631 1.743368 -0.439019 9 8 0 0.071498 2.631617 -0.363395 10 8 0 1.783184 -0.921133 -0.327816 11 6 0 1.866070 0.485479 0.428960 12 1 0 -2.128067 -0.490432 1.697126 13 1 0 -2.900165 0.459099 0.420693 14 1 0 -2.386749 -1.255220 -1.281551 15 1 0 -2.000281 -2.353190 0.050792 16 1 0 0.514315 0.458252 2.250673 17 1 0 0.826076 -2.187052 1.224928 18 1 0 1.860053 1.296135 -0.299559 19 1 0 2.790326 0.432126 0.996567 20 1 0 0.975154 -0.609689 -2.324289 21 1 0 -1.632608 1.845041 -1.099486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5426437 1.4891620 1.0109281 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 364.9520139890 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000113 0.000019 0.001959 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.983526361345E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 1.0027 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 0.000036207 0.000036082 -0.000063209 2 6 -0.000017999 0.000178808 0.000066765 3 6 0.000059376 -0.000112112 -0.000057715 4 6 -0.000039003 -0.000038430 -0.000007424 5 6 0.000023250 0.000036194 -0.000004413 6 6 -0.000020303 -0.000015372 -0.000045779 7 6 0.000046618 -0.000173356 0.000056519 8 6 -0.000144404 -0.000064034 0.000097989 9 8 0.000098751 0.000064955 0.000032481 10 8 0.000084059 0.000042162 0.000032704 11 6 -0.000129613 0.000084810 -0.000065516 12 1 0.000008941 -0.000012070 0.000009167 13 1 0.000011827 0.000019959 -0.000002956 14 1 0.000010467 -0.000013511 0.000018127 15 1 0.000007968 -0.000039626 -0.000015678 16 1 0.000006562 0.000038999 -0.000008207 17 1 0.000009256 -0.000036608 -0.000001727 18 1 -0.000007673 -0.000075407 -0.000004503 19 1 -0.000031398 0.000017882 0.000066455 20 1 0.000007031 0.000087789 -0.000015334 21 1 -0.000019921 -0.000027114 -0.000087747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178808 RMS 0.000060209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092672 RMS 0.000030419 Search for a local minimum. Step number 35 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 DE= -9.66D-07 DEPred=-7.05D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 8.55D-03 DXMaxT set to 2.63D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 -1 1 1 0 1 0 0 Eigenvalues --- 0.00293 0.00559 0.00694 0.01064 0.01345 Eigenvalues --- 0.01487 0.01924 0.02258 0.02701 0.02986 Eigenvalues --- 0.03290 0.03463 0.03858 0.04867 0.05109 Eigenvalues --- 0.05125 0.05495 0.05860 0.05988 0.06290 Eigenvalues --- 0.06498 0.06947 0.07258 0.07656 0.08009 Eigenvalues --- 0.08495 0.10082 0.10239 0.11518 0.12684 Eigenvalues --- 0.13838 0.14300 0.15560 0.16974 0.18862 Eigenvalues --- 0.20765 0.24399 0.25369 0.27139 0.28871 Eigenvalues --- 0.30702 0.32957 0.35310 0.35460 0.36665 Eigenvalues --- 0.37062 0.37187 0.37218 0.37275 0.37563 Eigenvalues --- 0.38215 0.39392 0.41025 0.47452 0.63853 Eigenvalues --- 0.85443 2.72999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.53646142D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52318 -0.33771 -0.26812 0.06245 0.02019 Iteration 1 RMS(Cart)= 0.00067098 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13335 0.00005 -0.00046 0.00004 -0.00042 3.13293 R2 2.92087 0.00001 -0.00016 -0.00008 -0.00024 2.92063 R3 2.92263 0.00001 0.00005 0.00000 0.00005 2.92267 R4 2.80925 -0.00002 -0.00002 -0.00002 -0.00003 2.80921 R5 2.84944 -0.00003 0.00001 -0.00003 -0.00002 2.84942 R6 2.97111 -0.00001 0.00023 -0.00001 0.00022 2.97134 R7 2.72489 0.00001 -0.00018 0.00009 -0.00010 2.72479 R8 2.93474 0.00003 -0.00012 0.00003 -0.00009 2.93465 R9 2.05398 0.00002 0.00003 0.00002 0.00005 2.05403 R10 2.94915 0.00002 -0.00003 0.00002 -0.00001 2.94914 R11 2.07233 -0.00002 -0.00001 -0.00003 -0.00003 2.07229 R12 2.07009 -0.00002 0.00000 -0.00002 -0.00002 2.07007 R13 2.07604 0.00002 -0.00021 0.00001 -0.00020 2.07584 R14 2.07185 -0.00004 0.00015 -0.00002 0.00013 2.07198 R15 2.01627 -0.00004 -0.00004 -0.00006 -0.00010 2.01616 R16 6.17306 0.00006 -0.00096 0.00077 -0.00019 6.17287 R17 2.75477 -0.00001 0.00056 0.00001 0.00056 2.75534 R18 1.97717 -0.00006 -0.00007 -0.00002 -0.00009 1.97708 R19 2.29549 0.00001 0.00005 -0.00008 -0.00003 2.29546 R20 2.08655 -0.00003 -0.00007 -0.00005 -0.00012 2.08643 R21 5.49460 -0.00003 -0.00199 -0.00167 -0.00366 5.49094 R22 3.02246 -0.00003 -0.00047 0.00002 -0.00045 3.02202 R23 2.05966 0.00007 -0.00011 0.00007 -0.00004 2.05962 R24 2.05214 -0.00005 0.00011 -0.00001 0.00010 2.05224 A1 1.54477 0.00001 -0.00007 0.00006 -0.00001 1.54476 A2 1.48645 -0.00001 0.00005 0.00000 0.00005 1.48650 A3 2.11296 0.00002 -0.00019 0.00013 -0.00005 2.11291 A4 2.10187 0.00005 0.00009 0.00013 0.00022 2.10209 A5 2.07961 -0.00004 0.00005 -0.00021 -0.00016 2.07945 A6 1.99731 -0.00001 -0.00003 0.00001 -0.00002 1.99729 A7 1.57104 0.00000 0.00012 -0.00002 0.00010 1.57114 A8 1.50503 -0.00002 0.00020 -0.00008 0.00012 1.50515 A9 2.04161 -0.00001 0.00009 0.00024 0.00033 2.04194 A10 2.09194 0.00003 0.00010 0.00007 0.00017 2.09212 A11 2.50303 0.00000 -0.00032 -0.00022 -0.00054 2.50249 A12 1.53495 -0.00002 0.00006 0.00009 0.00016 1.53511 A13 1.58699 -0.00002 0.00023 -0.00006 0.00017 1.58716 A14 2.06692 0.00003 -0.00003 0.00012 0.00009 2.06701 A15 2.14973 -0.00002 -0.00006 -0.00004 -0.00010 2.14963 A16 1.61155 0.00000 -0.00005 -0.00003 -0.00007 1.61148 A17 1.98791 0.00000 0.00002 0.00003 0.00005 1.98796 A18 1.99887 0.00000 0.00000 -0.00002 -0.00001 1.99886 A19 1.98757 -0.00001 -0.00003 -0.00001 -0.00005 1.98752 A20 1.99543 0.00001 -0.00003 0.00000 -0.00003 1.99540 A21 1.87709 0.00000 0.00007 0.00002 0.00008 1.87717 A22 1.57079 0.00001 -0.00009 0.00002 -0.00007 1.57072 A23 1.99242 -0.00001 0.00024 -0.00002 0.00022 1.99264 A24 2.01193 0.00000 -0.00007 -0.00002 -0.00009 2.01184 A25 1.98814 0.00000 0.00010 0.00008 0.00018 1.98832 A26 2.01780 -0.00001 -0.00012 -0.00006 -0.00017 2.01762 A27 1.87479 0.00000 -0.00006 0.00000 -0.00006 1.87474 A28 1.59562 0.00002 -0.00032 0.00004 -0.00029 1.59533 A29 2.27826 -0.00001 0.00017 -0.00005 0.00012 2.27839 A30 2.28420 -0.00001 0.00013 0.00001 0.00013 2.28433 A31 0.98004 0.00000 0.00005 -0.00018 -0.00012 0.97992 A32 1.66987 -0.00007 -0.00010 -0.00008 -0.00018 1.66969 A33 2.36529 0.00005 -0.00006 -0.00024 -0.00029 2.36500 A34 1.64977 0.00000 -0.00007 -0.00015 -0.00023 1.64954 A35 1.61678 0.00004 -0.00062 -0.00046 -0.00108 1.61570 A36 2.09093 0.00004 -0.00041 -0.00025 -0.00066 2.09027 A37 0.92008 -0.00001 0.00016 -0.00008 0.00008 0.92015 A38 2.16520 -0.00008 -0.00024 -0.00011 -0.00035 2.16485 A39 2.01118 0.00007 0.00044 0.00011 0.00056 2.01173 A40 1.88966 -0.00004 -0.00105 -0.00120 -0.00224 1.88742 A41 1.85168 0.00006 0.00100 0.00139 0.00239 1.85407 A42 2.10674 0.00001 -0.00021 0.00000 -0.00021 2.10653 A43 1.46709 0.00000 0.00068 0.00064 0.00131 1.46840 A44 2.00183 -0.00001 0.00008 0.00002 0.00010 2.00194 A45 2.08083 0.00001 -0.00033 -0.00010 -0.00043 2.08040 A46 0.74581 -0.00005 -0.00026 -0.00030 -0.00056 0.74525 A47 2.35181 0.00003 0.00064 0.00007 0.00071 2.35252 A48 1.91512 -0.00001 -0.00009 0.00004 -0.00005 1.91507 A49 1.82163 -0.00006 -0.00044 -0.00004 -0.00048 1.82115 A50 1.97209 0.00004 0.00021 0.00005 0.00026 1.97235 D1 2.31364 0.00005 0.00000 0.00018 0.00019 2.31383 D2 0.22048 0.00001 -0.00008 0.00011 0.00002 0.22050 D3 -1.27643 0.00005 -0.00025 0.00007 -0.00018 -1.27661 D4 0.20691 0.00000 -0.00009 0.00006 -0.00003 0.20688 D5 -1.88625 -0.00003 -0.00017 -0.00002 -0.00019 -1.88645 D6 2.90002 0.00000 -0.00034 -0.00006 -0.00040 2.89963 D7 -1.81254 0.00001 -0.00005 0.00002 -0.00003 -1.81257 D8 2.37748 -0.00002 -0.00013 -0.00006 -0.00019 2.37729 D9 0.88057 0.00001 -0.00030 -0.00010 -0.00040 0.88017 D10 -0.22279 -0.00001 0.00005 -0.00010 -0.00005 -0.22284 D11 -2.47642 0.00002 -0.00003 -0.00006 -0.00010 -2.47651 D12 1.23474 -0.00002 0.00006 -0.00008 -0.00002 1.23471 D13 -1.01889 0.00001 -0.00003 -0.00004 -0.00007 -1.01895 D14 -2.40805 -0.00002 0.00030 -0.00022 0.00008 -2.40797 D15 1.62151 0.00000 0.00022 -0.00018 0.00003 1.62154 D16 -0.19999 0.00000 0.00008 -0.00005 0.00003 -0.19996 D17 1.85017 0.00000 0.00002 -0.00007 -0.00004 1.85012 D18 -2.26215 0.00000 0.00014 -0.00003 0.00011 -2.26204 D19 -1.69076 0.00000 0.00014 -0.00010 0.00004 -1.69071 D20 0.35940 -0.00001 0.00009 -0.00012 -0.00003 0.35937 D21 2.53027 -0.00001 0.00020 -0.00008 0.00012 2.53039 D22 1.92985 0.00002 -0.00011 0.00010 -0.00001 1.92984 D23 -2.30318 0.00001 -0.00016 0.00008 -0.00008 -2.30327 D24 -0.13232 0.00001 -0.00005 0.00012 0.00007 -0.13225 D25 -0.39115 0.00000 0.00013 0.00010 0.00023 -0.39092 D26 -1.92289 0.00000 0.00135 0.00179 0.00314 -1.91975 D27 1.20602 0.00001 0.00121 0.00183 0.00304 1.20906 D28 1.48562 -0.00001 -0.00006 0.00011 0.00005 1.48567 D29 -0.04611 0.00000 0.00115 0.00180 0.00295 -0.04316 D30 3.08279 0.00001 0.00101 0.00185 0.00285 3.08565 D31 -2.12841 0.00000 0.00019 0.00001 0.00021 -2.12821 D32 2.62304 0.00001 0.00141 0.00171 0.00311 2.62615 D33 -0.53124 0.00002 0.00127 0.00175 0.00302 -0.52822 D34 -0.20429 0.00000 0.00008 -0.00005 0.00002 -0.20426 D35 1.82683 0.00001 0.00021 0.00004 0.00024 1.82707 D36 -2.27348 0.00000 0.00028 0.00000 0.00028 -2.27320 D37 1.29080 -0.00002 0.00038 -0.00016 0.00021 1.29101 D38 -2.96127 -0.00002 0.00050 -0.00007 0.00043 -2.96084 D39 -0.77839 -0.00002 0.00057 -0.00011 0.00047 -0.77792 D40 -2.64051 0.00001 0.00012 -0.00020 -0.00008 -2.64060 D41 -0.60940 0.00002 0.00025 -0.00011 0.00013 -0.60927 D42 1.57348 0.00002 0.00032 -0.00015 0.00017 1.57365 D43 -0.21941 -0.00001 0.00009 -0.00010 -0.00001 -0.21942 D44 2.43264 0.00000 0.00003 -0.00010 -0.00006 2.43258 D45 -1.75267 0.00000 -0.00016 -0.00002 -0.00018 -1.75285 D46 0.89938 0.00002 -0.00021 -0.00002 -0.00023 0.89915 D47 1.82629 -0.00002 0.00015 0.00014 0.00029 1.82658 D48 -1.80484 0.00000 0.00010 0.00014 0.00024 -1.80460 D49 -0.37034 0.00001 0.00001 0.00007 0.00008 -0.37026 D50 1.22925 0.00005 -0.00001 -0.00008 -0.00008 1.22917 D51 -1.29266 0.00001 0.00115 0.00099 0.00214 -1.29052 D52 1.95664 0.00000 -0.00009 0.00013 0.00004 1.95667 D53 -2.72696 0.00004 -0.00010 -0.00002 -0.00013 -2.72708 D54 1.03431 0.00000 0.00105 0.00105 0.00210 1.03641 D55 -1.84896 0.00004 -0.00024 0.00013 -0.00011 -1.84908 D56 -0.24937 0.00009 -0.00026 -0.00002 -0.00027 -0.24965 D57 -2.77129 0.00005 0.00090 0.00105 0.00195 -2.76934 D58 0.23517 0.00001 -0.00011 0.00011 0.00000 0.23518 D59 -2.41415 0.00000 -0.00008 0.00014 0.00006 -2.41409 D60 2.42390 0.00002 0.00001 0.00020 0.00021 2.42412 D61 -0.22542 0.00001 0.00004 0.00023 0.00027 -0.22515 D62 0.21943 0.00000 -0.00012 0.00006 -0.00006 0.21937 D63 -1.81551 0.00001 -0.00037 0.00006 -0.00031 -1.81582 D64 2.28347 0.00001 -0.00028 0.00004 -0.00024 2.28323 D65 -1.83101 0.00000 -0.00011 0.00004 -0.00007 -1.83108 D66 2.41723 0.00000 -0.00036 0.00004 -0.00032 2.41691 D67 0.23302 0.00000 -0.00027 0.00002 -0.00025 0.23277 D68 2.28451 0.00000 -0.00015 0.00003 -0.00012 2.28439 D69 0.24957 0.00000 -0.00040 0.00003 -0.00037 0.24919 D70 -1.93464 0.00000 -0.00031 0.00000 -0.00030 -1.93495 D71 0.46919 0.00001 -0.00017 -0.00011 -0.00028 0.46891 D72 2.55192 -0.00007 0.00025 0.00058 0.00082 2.55275 D73 -1.44636 -0.00005 -0.00003 0.00073 0.00071 -1.44565 D74 -1.16805 0.00009 -0.00009 -0.00011 -0.00020 -1.16826 D75 0.91468 0.00002 0.00032 0.00058 0.00090 0.91558 D76 -3.08360 0.00004 0.00005 0.00073 0.00078 -3.08282 D77 3.01759 0.00005 0.00040 0.00021 0.00061 3.01820 D78 -1.18286 -0.00003 0.00081 0.00090 0.00171 -1.18115 D79 1.10204 -0.00001 0.00054 0.00106 0.00159 1.10364 D80 -1.22101 0.00004 0.00013 0.00023 0.00037 -1.22065 D81 -0.23691 0.00003 0.00018 0.00004 0.00022 -0.23669 D82 1.43250 0.00008 -0.00063 -0.00062 -0.00125 1.43126 D83 0.42265 -0.00005 -0.00097 -0.00131 -0.00227 0.42038 D84 -0.56957 -0.00002 -0.00055 -0.00050 -0.00105 -0.57063 D85 -2.70559 -0.00007 -0.00082 -0.00135 -0.00218 -2.70777 D86 0.71190 0.00009 0.00121 0.00134 0.00255 0.71445 D87 2.24716 0.00003 0.00127 0.00134 0.00261 2.24977 D88 -2.73086 0.00000 0.00045 0.00095 0.00140 -2.72946 D89 -0.00868 -0.00006 -0.00065 -0.00045 -0.00109 -0.00978 D90 -0.81309 0.00000 -0.00033 -0.00012 -0.00045 -0.81354 D91 -2.93104 -0.00001 -0.00027 -0.00018 -0.00046 -2.93150 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004534 0.001800 NO RMS Displacement 0.000671 0.001200 YES Predicted change in Energy=-5.409438D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.755510 -0.332359 -0.260434 2 6 0 -4.203926 0.439858 1.098969 3 6 0 -4.053030 0.749938 -1.111207 4 6 0 -6.164134 -0.076964 0.324855 5 6 0 -5.581359 0.355303 1.706537 6 6 0 -3.840529 1.636533 0.145952 7 6 0 -2.798351 0.317461 1.396364 8 6 0 -4.443243 -1.764334 -0.509089 9 8 0 -3.691470 -2.155070 -1.379532 10 8 0 -2.343955 1.151183 0.289848 11 6 0 -2.535093 0.501441 -1.158835 12 1 0 -6.721898 0.715094 -0.189048 13 1 0 -6.807822 -0.962477 0.363680 14 1 0 -5.681097 -0.407725 2.490444 15 1 0 -5.972447 1.295793 2.112389 16 1 0 -4.549355 1.103582 -2.011234 17 1 0 -3.945208 2.689309 0.283792 18 1 0 -2.181413 -0.529437 -1.149221 19 1 0 -1.958111 1.142002 -1.819263 20 1 0 -2.176901 -0.438515 1.766343 21 1 0 -4.938452 -2.479557 0.170791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.657873 0.000000 3 C 1.545529 2.236917 0.000000 4 C 1.546613 2.169971 2.683804 0.000000 5 C 2.241401 1.507850 3.229738 1.560617 0.000000 6 C 2.208818 1.572365 1.552951 2.892615 2.665983 7 C 2.645320 1.441896 2.837105 3.554180 2.800495 8 C 1.486571 2.738903 2.614646 2.550323 3.270653 9 O 2.388899 3.624808 2.939693 3.652058 4.404256 10 O 2.884321 2.149454 2.246083 4.012897 3.622322 11 C 2.536257 2.808287 1.538880 3.963059 4.184669 12 H 2.229110 2.841641 2.823907 1.096610 2.241321 13 H 2.235743 3.047535 3.563219 1.095433 2.245890 14 H 2.903398 2.199235 4.118577 2.243324 1.098486 15 H 3.124436 2.210726 3.791265 2.261965 1.096443 16 H 2.273703 3.198939 1.086946 3.075470 3.930238 17 H 3.175413 2.406549 2.391403 3.546490 3.185715 18 H 2.730341 3.175602 2.267420 4.270796 4.527444 19 H 3.525498 3.748703 2.245828 4.875834 5.116453 20 H 3.281512 2.307760 3.634910 4.255189 3.496292 21 H 2.197700 3.150243 3.585684 2.701571 3.287595 6 7 8 9 10 6 C 0.000000 7 C 2.095141 0.000000 8 C 3.515429 3.266541 0.000000 9 O 4.089692 3.823175 1.214705 0.000000 10 O 1.579875 1.458062 3.680428 3.941312 0.000000 11 C 2.166810 2.575305 3.032647 2.905679 1.599181 12 H 3.043610 4.250395 3.382641 4.340344 4.425596 13 H 3.950581 4.333651 2.644983 3.764666 4.939546 14 H 3.614323 3.167512 3.517083 4.689195 4.290610 15 H 2.920283 3.397750 4.309872 5.413393 4.063068 16 H 2.332364 3.910974 3.239235 3.428386 3.187638 17 H 1.066908 2.859853 4.551004 5.128259 2.220333 18 H 3.020193 2.752790 2.655299 2.230695 2.218518 19 H 2.765887 3.424343 4.042181 3.750811 2.144134 20 H 3.114346 1.046224 3.474434 3.890631 2.176025 21 H 4.260077 3.728991 1.104089 2.015876 4.464064 11 12 13 14 15 11 C 0.000000 12 H 4.302961 0.000000 13 H 4.766269 1.768371 0.000000 14 H 4.903179 3.086044 2.469896 0.000000 15 H 4.811164 2.489076 2.975840 1.769120 0.000000 16 H 2.268570 2.862032 3.874207 4.881597 4.366509 17 H 2.975964 3.439638 4.640741 4.180221 3.065183 18 H 1.089904 4.804872 4.886722 5.050719 5.323674 19 H 1.085998 5.053070 5.719595 5.902191 5.621071 20 H 3.093297 5.080488 4.866973 3.578360 4.187331 21 H 4.053442 3.676406 2.415219 3.197624 4.369465 16 17 18 19 20 16 H 0.000000 17 H 2.854236 0.000000 18 H 3.002826 3.940155 0.000000 19 H 2.598630 3.281091 1.814532 0.000000 20 H 4.719818 3.886920 2.916985 3.924599 0.000000 21 H 4.213255 5.264645 3.625833 5.094943 3.786530 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665832 0.463354 0.308476 2 6 0 -0.364195 -0.965401 -0.476519 3 6 0 0.566986 0.187720 1.198895 4 6 0 -2.036532 -0.165576 0.651463 5 6 0 -1.818552 -1.342723 -0.349704 6 6 0 0.631992 -1.280924 0.698380 7 6 0 0.764961 -0.994036 -1.372762 8 6 0 -0.747402 1.746289 -0.438061 9 8 0 0.082713 2.629991 -0.363983 10 8 0 1.779777 -0.927061 -0.327962 11 6 0 1.867496 0.478688 0.429374 12 1 0 -2.130423 -0.483519 1.696763 13 1 0 -2.898756 0.469424 0.420557 14 1 0 -2.391192 -1.246259 -1.282146 15 1 0 -2.008713 -2.345899 0.049878 16 1 0 0.515706 0.455619 2.251061 17 1 0 0.818268 -2.190308 1.224323 18 1 0 1.864627 1.289643 -0.298799 19 1 0 2.791504 0.421255 0.997091 20 1 0 0.972700 -0.610942 -2.323903 21 1 0 -1.627178 1.853198 -1.096526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5425314 1.4897355 1.0112138 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 364.9664321914 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000118 0.000034 0.001862 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.983518570599E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0027 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 -0.000036845 -0.000039549 -0.000052717 2 6 -0.000023809 0.000238627 0.000180099 3 6 0.000059223 -0.000053076 -0.000145043 4 6 -0.000029878 -0.000034979 -0.000011438 5 6 -0.000013278 0.000127889 -0.000035169 6 6 -0.000015917 -0.000095659 0.000036682 7 6 0.000102542 -0.000146736 -0.000072735 8 6 -0.000130993 -0.000056249 0.000084864 9 8 0.000130796 0.000004736 -0.000024154 10 8 0.000026468 0.000077476 0.000102527 11 6 -0.000070220 0.000132403 -0.000081529 12 1 0.000004541 -0.000010766 0.000001773 13 1 0.000007927 0.000017823 -0.000008121 14 1 0.000015842 -0.000050566 0.000042524 15 1 0.000018449 -0.000060634 -0.000017406 16 1 0.000003552 0.000029414 -0.000003716 17 1 0.000007521 -0.000018156 0.000003777 18 1 0.000000573 -0.000098012 -0.000021626 19 1 -0.000031577 -0.000015281 0.000042207 20 1 0.000020726 0.000063735 0.000035529 21 1 -0.000045643 -0.000012441 -0.000056329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238627 RMS 0.000071017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092699 RMS 0.000030176 Search for a local minimum. Step number 36 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 DE= -7.79D-07 DEPred=-5.41D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.18D-02 DXMaxT set to 2.63D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 -1 1 1 0 1 0 0 Eigenvalues --- 0.00236 0.00544 0.00667 0.00833 0.01325 Eigenvalues --- 0.01484 0.02012 0.02138 0.02663 0.02984 Eigenvalues --- 0.03349 0.03543 0.03817 0.04734 0.05107 Eigenvalues --- 0.05148 0.05447 0.05924 0.06019 0.06303 Eigenvalues --- 0.06473 0.06948 0.07252 0.07571 0.08022 Eigenvalues --- 0.08551 0.10164 0.10250 0.11493 0.12740 Eigenvalues --- 0.14072 0.14523 0.15568 0.17236 0.18887 Eigenvalues --- 0.21156 0.24534 0.25295 0.26883 0.30662 Eigenvalues --- 0.30893 0.33173 0.34981 0.35650 0.36750 Eigenvalues --- 0.37119 0.37214 0.37231 0.37524 0.37631 Eigenvalues --- 0.39096 0.40740 0.41588 0.47379 0.58311 Eigenvalues --- 0.88044 2.68592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-2.58838943D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72843 -0.41137 -0.47888 0.11073 0.05109 Iteration 1 RMS(Cart)= 0.00096697 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13293 0.00009 -0.00021 0.00008 -0.00013 3.13279 R2 2.92063 0.00005 -0.00021 0.00001 -0.00020 2.92043 R3 2.92267 0.00001 0.00007 -0.00003 0.00004 2.92271 R4 2.80921 -0.00001 -0.00008 0.00012 0.00004 2.80925 R5 2.84942 -0.00002 -0.00002 -0.00004 -0.00006 2.84936 R6 2.97134 -0.00007 0.00021 -0.00017 0.00004 2.97138 R7 2.72479 0.00004 -0.00002 -0.00004 -0.00007 2.72472 R8 2.93465 0.00008 -0.00003 0.00004 0.00001 2.93466 R9 2.05403 0.00001 0.00011 0.00001 0.00012 2.05415 R10 2.94914 0.00004 -0.00004 0.00005 0.00002 2.94916 R11 2.07229 -0.00001 -0.00003 -0.00001 -0.00005 2.07224 R12 2.07007 -0.00002 -0.00004 -0.00001 -0.00005 2.07001 R13 2.07584 0.00006 -0.00016 0.00006 -0.00010 2.07574 R14 2.07198 -0.00007 0.00008 -0.00007 0.00002 2.07199 R15 2.01616 -0.00002 -0.00011 -0.00003 -0.00014 2.01603 R16 6.17287 0.00008 0.00021 0.00029 0.00049 6.17336 R17 2.75534 -0.00002 0.00071 0.00022 0.00093 2.75627 R18 1.97708 -0.00002 -0.00014 -0.00002 -0.00017 1.97691 R19 2.29546 0.00009 -0.00001 0.00011 0.00010 2.29555 R20 2.08643 -0.00001 -0.00013 -0.00007 -0.00019 2.08623 R21 5.49094 0.00000 -0.00260 -0.00207 -0.00467 5.48627 R22 3.02202 0.00004 -0.00040 0.00019 -0.00021 3.02181 R23 2.05962 0.00009 0.00004 0.00014 0.00018 2.05980 R24 2.05224 -0.00005 0.00008 -0.00005 0.00003 2.05227 A1 1.54476 0.00001 -0.00004 -0.00003 -0.00007 1.54469 A2 1.48650 -0.00001 0.00000 -0.00001 -0.00001 1.48649 A3 2.11291 0.00001 0.00010 0.00009 0.00018 2.11309 A4 2.10209 0.00003 0.00023 0.00005 0.00028 2.10237 A5 2.07945 -0.00004 -0.00004 -0.00013 -0.00017 2.07929 A6 1.99729 0.00001 -0.00018 0.00007 -0.00011 1.99718 A7 1.57114 0.00000 0.00007 0.00000 0.00007 1.57122 A8 1.50515 -0.00002 0.00011 0.00001 0.00013 1.50528 A9 2.04194 -0.00003 0.00023 0.00002 0.00025 2.04219 A10 2.09212 0.00002 0.00027 0.00001 0.00028 2.09240 A11 2.50249 0.00003 -0.00053 0.00002 -0.00051 2.50198 A12 1.53511 -0.00003 0.00017 -0.00006 0.00011 1.53522 A13 1.58716 -0.00005 0.00020 -0.00003 0.00017 1.58733 A14 2.06701 0.00003 0.00018 -0.00003 0.00014 2.06716 A15 2.14963 0.00001 -0.00017 -0.00012 -0.00029 2.14934 A16 1.61148 0.00001 -0.00002 0.00001 -0.00001 1.61147 A17 1.98796 0.00000 0.00003 0.00001 0.00004 1.98800 A18 1.99886 -0.00001 0.00000 0.00000 0.00000 1.99886 A19 1.98752 -0.00001 -0.00007 -0.00001 -0.00007 1.98745 A20 1.99540 0.00001 -0.00003 0.00002 0.00000 1.99539 A21 1.87717 0.00000 0.00007 -0.00003 0.00004 1.87721 A22 1.57072 0.00001 -0.00004 0.00001 -0.00003 1.57069 A23 1.99264 -0.00001 0.00015 -0.00011 0.00004 1.99268 A24 2.01184 0.00000 0.00001 0.00005 0.00005 2.01189 A25 1.98832 0.00000 0.00013 0.00000 0.00013 1.98845 A26 2.01762 0.00000 -0.00015 0.00004 -0.00011 2.01751 A27 1.87474 0.00000 -0.00007 0.00001 -0.00007 1.87467 A28 1.59533 0.00006 -0.00025 0.00004 -0.00021 1.59512 A29 2.27839 -0.00003 0.00013 -0.00005 0.00008 2.27847 A30 2.28433 -0.00002 0.00005 0.00005 0.00010 2.28443 A31 0.97992 0.00001 -0.00011 0.00001 -0.00010 0.97982 A32 1.66969 -0.00005 -0.00024 0.00010 -0.00014 1.66955 A33 2.36500 0.00005 -0.00012 0.00039 0.00028 2.36527 A34 1.64954 0.00001 -0.00023 -0.00003 -0.00026 1.64928 A35 1.61570 0.00004 -0.00075 0.00056 -0.00020 1.61550 A36 2.09027 0.00004 -0.00052 -0.00016 -0.00068 2.08959 A37 0.92015 0.00000 -0.00002 -0.00006 -0.00008 0.92007 A38 2.16485 -0.00007 -0.00028 -0.00007 -0.00035 2.16450 A39 2.01173 0.00005 0.00051 0.00005 0.00055 2.01228 A40 1.88742 -0.00005 -0.00183 -0.00138 -0.00320 1.88422 A41 1.85407 0.00004 0.00207 0.00161 0.00369 1.85776 A42 2.10653 0.00002 -0.00023 0.00002 -0.00021 2.10633 A43 1.46840 0.00001 0.00106 0.00074 0.00180 1.47020 A44 2.00194 -0.00001 0.00009 -0.00014 -0.00004 2.00189 A45 2.08040 0.00000 -0.00034 -0.00015 -0.00049 2.07991 A46 0.74525 -0.00005 -0.00031 -0.00058 -0.00089 0.74436 A47 2.35252 0.00001 0.00090 -0.00009 0.00080 2.35333 A48 1.91507 0.00000 -0.00002 -0.00001 -0.00003 1.91505 A49 1.82115 -0.00002 -0.00070 0.00007 -0.00063 1.82053 A50 1.97235 0.00002 0.00031 0.00000 0.00031 1.97266 D1 2.31383 0.00003 0.00022 0.00003 0.00024 2.31407 D2 0.22050 0.00001 -0.00004 0.00001 -0.00003 0.22047 D3 -1.27661 0.00004 -0.00027 0.00008 -0.00019 -1.27681 D4 0.20688 0.00000 -0.00002 -0.00003 -0.00005 0.20684 D5 -1.88645 -0.00002 -0.00028 -0.00004 -0.00032 -1.88677 D6 2.89963 0.00001 -0.00050 0.00002 -0.00048 2.89914 D7 -1.81257 -0.00001 0.00018 -0.00012 0.00006 -1.81251 D8 2.37729 -0.00003 -0.00008 -0.00013 -0.00022 2.37707 D9 0.88017 0.00001 -0.00031 -0.00007 -0.00038 0.87980 D10 -0.22284 0.00001 0.00002 0.00000 0.00002 -0.22282 D11 -2.47651 0.00002 0.00001 0.00019 0.00020 -2.47632 D12 1.23471 -0.00001 -0.00003 -0.00003 -0.00006 1.23466 D13 -1.01895 0.00001 -0.00004 0.00016 0.00012 -1.01884 D14 -2.40797 0.00000 -0.00005 -0.00004 -0.00009 -2.40806 D15 1.62154 0.00001 -0.00007 0.00015 0.00009 1.62163 D16 -0.19996 0.00001 0.00002 0.00003 0.00005 -0.19991 D17 1.85012 0.00000 -0.00006 0.00003 -0.00002 1.85010 D18 -2.26204 0.00000 0.00006 0.00000 0.00006 -2.26198 D19 -1.69071 0.00001 0.00010 0.00008 0.00018 -1.69053 D20 0.35937 0.00000 0.00002 0.00008 0.00010 0.35947 D21 2.53039 -0.00001 0.00014 0.00005 0.00019 2.53058 D22 1.92984 0.00002 0.00009 0.00014 0.00023 1.93007 D23 -2.30327 0.00001 0.00002 0.00014 0.00015 -2.30311 D24 -0.13225 0.00001 0.00013 0.00011 0.00024 -0.13201 D25 -0.39092 -0.00001 0.00017 0.00003 0.00020 -0.39072 D26 -1.91975 0.00000 0.00260 0.00201 0.00461 -1.91514 D27 1.20906 0.00001 0.00255 0.00212 0.00467 1.21373 D28 1.48567 -0.00002 0.00015 -0.00005 0.00011 1.48577 D29 -0.04316 0.00000 0.00258 0.00193 0.00451 -0.03865 D30 3.08565 0.00001 0.00253 0.00204 0.00458 3.09023 D31 -2.12821 -0.00001 0.00024 -0.00005 0.00019 -2.12802 D32 2.62615 0.00001 0.00267 0.00192 0.00459 2.63075 D33 -0.52822 0.00002 0.00262 0.00204 0.00466 -0.52356 D34 -0.20426 0.00001 0.00001 0.00003 0.00005 -0.20422 D35 1.82707 0.00001 0.00017 0.00002 0.00019 1.82726 D36 -2.27320 0.00000 0.00020 -0.00003 0.00017 -2.27303 D37 1.29101 -0.00002 0.00017 0.00005 0.00022 1.29124 D38 -2.96084 -0.00002 0.00033 0.00003 0.00036 -2.96048 D39 -0.77792 -0.00002 0.00036 -0.00001 0.00035 -0.77757 D40 -2.64060 0.00002 0.00016 -0.00004 0.00012 -2.64048 D41 -0.60927 0.00002 0.00032 -0.00006 0.00026 -0.60900 D42 1.57365 0.00001 0.00036 -0.00011 0.00025 1.57390 D43 -0.21942 0.00000 0.00006 -0.00001 0.00005 -0.21937 D44 2.43258 0.00001 -0.00008 0.00009 0.00001 2.43259 D45 -1.75285 0.00001 -0.00006 -0.00002 -0.00009 -1.75294 D46 0.89915 0.00002 -0.00020 0.00008 -0.00012 0.89902 D47 1.82658 -0.00003 0.00027 0.00001 0.00028 1.82686 D48 -1.80460 -0.00001 0.00013 0.00011 0.00024 -1.80436 D49 -0.37026 0.00001 0.00012 0.00005 0.00016 -0.37010 D50 1.22917 0.00005 -0.00001 -0.00006 -0.00007 1.22910 D51 -1.29052 -0.00001 0.00175 -0.00053 0.00121 -1.28931 D52 1.95667 0.00000 -0.00020 0.00013 -0.00006 1.95661 D53 -2.72708 0.00005 -0.00032 0.00003 -0.00030 -2.72738 D54 1.03641 -0.00001 0.00143 -0.00045 0.00098 1.03740 D55 -1.84908 0.00004 -0.00008 0.00006 -0.00001 -1.84909 D56 -0.24965 0.00008 -0.00020 -0.00004 -0.00025 -0.24989 D57 -2.76934 0.00002 0.00155 -0.00052 0.00103 -2.76830 D58 0.23518 0.00001 -0.00006 0.00002 -0.00004 0.23514 D59 -2.41409 0.00000 0.00004 -0.00004 0.00001 -2.41408 D60 2.42412 0.00001 0.00025 -0.00011 0.00014 2.42426 D61 -0.22515 0.00000 0.00035 -0.00016 0.00019 -0.22496 D62 0.21937 0.00000 -0.00003 -0.00003 -0.00006 0.21931 D63 -1.81582 0.00001 -0.00021 0.00009 -0.00012 -1.81595 D64 2.28323 0.00001 -0.00009 0.00004 -0.00005 2.28318 D65 -1.83108 0.00000 -0.00004 -0.00005 -0.00008 -1.83116 D66 2.41691 0.00001 -0.00021 0.00007 -0.00014 2.41676 D67 0.23277 0.00000 -0.00009 0.00002 -0.00006 0.23270 D68 2.28439 0.00000 -0.00005 -0.00002 -0.00007 2.28432 D69 0.24919 0.00001 -0.00023 0.00010 -0.00013 0.24906 D70 -1.93495 0.00000 -0.00010 0.00005 -0.00005 -1.93500 D71 0.46891 0.00001 -0.00022 -0.00005 -0.00028 0.46864 D72 2.55275 -0.00004 0.00069 0.00082 0.00151 2.55425 D73 -1.44565 -0.00002 0.00060 0.00103 0.00163 -1.44403 D74 -1.16826 0.00007 -0.00008 -0.00020 -0.00028 -1.16854 D75 0.91558 0.00002 0.00083 0.00067 0.00150 0.91708 D76 -3.08282 0.00004 0.00074 0.00088 0.00162 -3.08120 D77 3.01820 0.00003 0.00055 -0.00010 0.00046 3.01866 D78 -1.18115 -0.00002 0.00146 0.00077 0.00224 -1.17891 D79 1.10364 0.00000 0.00138 0.00098 0.00236 1.10600 D80 -1.22065 0.00000 0.00022 0.00007 0.00028 -1.22036 D81 -0.23669 0.00001 0.00008 0.00008 0.00016 -0.23653 D82 1.43126 0.00006 -0.00100 0.00068 -0.00031 1.43094 D83 0.42038 -0.00004 -0.00196 -0.00153 -0.00349 0.41689 D84 -0.57063 -0.00002 -0.00087 -0.00064 -0.00151 -0.57214 D85 -2.70777 -0.00005 -0.00192 -0.00165 -0.00357 -2.71134 D86 0.71445 0.00007 0.00204 0.00158 0.00362 0.71807 D87 2.24977 0.00004 0.00220 0.00138 0.00358 2.25335 D88 -2.72946 0.00000 0.00116 0.00073 0.00189 -2.72757 D89 -0.00978 -0.00004 -0.00075 -0.00061 -0.00136 -0.01114 D90 -0.81354 0.00001 -0.00040 0.00006 -0.00035 -0.81389 D91 -2.93150 0.00000 -0.00036 0.00002 -0.00034 -2.93184 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006308 0.001800 NO RMS Displacement 0.000967 0.001200 YES Predicted change in Energy=-6.250258D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.755654 -0.332313 -0.260371 2 6 0 -4.203937 0.440038 1.098816 3 6 0 -4.053193 0.749796 -1.111207 4 6 0 -6.164209 -0.077135 0.325233 5 6 0 -5.581172 0.355380 1.706736 6 6 0 -3.840434 1.636656 0.145729 7 6 0 -2.798470 0.317610 1.396535 8 6 0 -4.443427 -1.764288 -0.509197 9 8 0 -3.688185 -2.154320 -1.377019 10 8 0 -2.343800 1.151243 0.289414 11 6 0 -2.535192 0.501181 -1.158970 12 1 0 -6.722240 0.714792 -0.188528 13 1 0 -6.807697 -0.962747 0.364305 14 1 0 -5.680610 -0.407419 2.490829 15 1 0 -5.972380 1.295878 2.112478 16 1 0 -4.549533 1.103645 -2.011223 17 1 0 -3.944959 2.689389 0.283442 18 1 0 -2.181385 -0.529752 -1.149156 19 1 0 -1.958217 1.142023 -1.819159 20 1 0 -2.176833 -0.438361 1.765961 21 1 0 -4.941779 -2.480235 0.167453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.657802 0.000000 3 C 1.545423 2.236711 0.000000 4 C 1.546634 2.169923 2.683945 0.000000 5 C 2.241409 1.507816 3.229719 1.560626 0.000000 6 C 2.208932 1.572388 1.552958 2.892962 2.666191 7 C 2.645431 1.441861 2.837232 3.554112 2.800193 8 C 1.486592 2.738999 2.614444 2.550265 3.270752 9 O 2.388745 3.623045 2.939009 3.652814 4.403582 10 O 2.884482 2.149663 2.246091 4.013193 3.622537 11 C 2.536265 2.808211 1.538966 3.963215 4.184677 12 H 2.229136 2.841583 2.824247 1.096584 2.241258 13 H 2.235743 3.047438 3.563317 1.095404 2.245873 14 H 2.903496 2.199192 4.118531 2.243382 1.098432 15 H 3.124395 2.210739 3.791257 2.261904 1.096452 16 H 2.273750 3.198774 1.087010 3.075784 3.930318 17 H 3.175475 2.406550 2.391398 3.546896 3.185994 18 H 2.730528 3.175624 2.267675 4.271016 4.527486 19 H 3.525498 3.748416 2.245877 4.875975 5.116302 20 H 3.281400 2.307774 3.634631 4.255039 3.496149 21 H 2.198009 3.152751 3.585757 2.700762 3.289214 6 7 8 9 10 6 C 0.000000 7 C 2.095254 0.000000 8 C 3.515530 3.266802 0.000000 9 O 4.088207 3.820292 1.214755 0.000000 10 O 1.579932 1.458556 3.680562 3.938416 0.000000 11 C 2.166841 2.575582 3.032477 2.903209 1.599071 12 H 3.044070 4.250429 3.382552 4.341635 4.426020 13 H 3.950862 4.333441 2.644853 3.766086 4.939730 14 H 3.614413 3.166999 3.517367 4.688461 4.290682 15 H 2.920518 3.397542 4.309930 5.412763 4.063382 16 H 2.332245 3.911124 3.239195 3.429062 3.187547 17 H 1.066835 2.859851 4.551043 5.126849 2.220278 18 H 3.020347 2.753064 2.655271 2.227463 2.218470 19 H 2.765536 3.424379 4.042143 3.748887 2.143558 20 H 3.114228 1.046136 3.474460 3.886776 2.175985 21 H 4.261715 3.732607 1.103987 2.015716 4.466766 11 12 13 14 15 11 C 0.000000 12 H 4.303342 0.000000 13 H 4.766314 1.768350 0.000000 14 H 4.903085 3.085985 2.469983 0.000000 15 H 4.811256 2.488891 2.975777 1.769040 0.000000 16 H 2.268670 2.862530 3.874585 4.881713 4.366504 17 H 2.975945 3.440215 4.641110 4.180343 3.065564 18 H 1.089999 4.805316 4.886800 5.050647 5.323799 19 H 1.086015 5.053454 5.719705 5.901947 5.620938 20 H 3.092957 5.080405 4.866675 3.578107 4.187343 21 H 4.054614 3.674909 2.413124 3.200080 4.370845 16 17 18 19 20 16 H 0.000000 17 H 2.854047 0.000000 18 H 3.003209 3.940228 0.000000 19 H 2.598707 3.280612 1.814811 0.000000 20 H 4.719598 3.886766 2.916553 3.924091 0.000000 21 H 4.212443 5.266129 3.627344 5.095981 3.790700 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664184 0.466116 0.308981 2 6 0 -0.368428 -0.963425 -0.476670 3 6 0 0.567346 0.184854 1.199236 4 6 0 -2.037693 -0.157144 0.651174 5 6 0 -1.824363 -1.334703 -0.350525 6 6 0 0.626446 -1.283819 0.698055 7 6 0 0.760422 -0.996571 -1.373087 8 6 0 -0.740193 1.749932 -0.436670 9 8 0 0.096198 2.627969 -0.365046 10 8 0 1.775885 -0.934108 -0.327946 11 6 0 1.869191 0.470860 0.429938 12 1 0 -2.133317 -0.475289 1.696228 13 1 0 -2.897101 0.481619 0.420288 14 1 0 -2.396267 -1.235516 -1.283070 15 1 0 -2.018920 -2.337227 0.048599 16 1 0 0.517221 0.452189 2.251667 17 1 0 0.808958 -2.194184 1.223472 18 1 0 1.869870 1.282168 -0.297989 19 1 0 2.792923 0.408757 0.997644 20 1 0 0.970190 -0.613467 -2.323681 21 1 0 -1.621483 1.863459 -1.091825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5422954 1.4903395 1.0114568 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 364.9748201095 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000130 0.000055 0.002205 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.983509286515E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0027 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 -0.000099715 -0.000138716 -0.000059343 2 6 0.000079507 0.000262500 0.000270887 3 6 0.000098250 0.000000804 -0.000211539 4 6 -0.000008303 -0.000005786 -0.000014126 5 6 -0.000043538 0.000162707 -0.000061909 6 6 0.000016141 -0.000178537 0.000051958 7 6 0.000136458 -0.000048961 -0.000238973 8 6 -0.000066590 -0.000016779 0.000012949 9 8 0.000106076 -0.000028037 -0.000012354 10 8 -0.000106602 0.000006779 0.000209730 11 6 -0.000070368 0.000189848 -0.000019416 12 1 -0.000002393 -0.000003693 -0.000006939 13 1 0.000001572 0.000007493 -0.000008596 14 1 0.000014780 -0.000073498 0.000054078 15 1 0.000024560 -0.000058461 -0.000015799 16 1 0.000014975 0.000001810 0.000014002 17 1 -0.000002702 0.000014786 0.000008042 18 1 -0.000013745 -0.000069226 -0.000032323 19 1 -0.000036705 -0.000042788 0.000005104 20 1 0.000025503 0.000027273 0.000071508 21 1 -0.000067160 -0.000009516 -0.000016940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270887 RMS 0.000091667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163383 RMS 0.000042913 Search for a local minimum. Step number 37 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 DE= -9.28D-07 DEPred=-6.25D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.63D-02 DXMaxT set to 2.63D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 1 0 0 Eigenvalues --- 0.00152 0.00551 0.00667 0.00726 0.01338 Eigenvalues --- 0.01485 0.01892 0.02151 0.02605 0.02997 Eigenvalues --- 0.03359 0.03528 0.03824 0.04789 0.05112 Eigenvalues --- 0.05148 0.05495 0.05945 0.06069 0.06304 Eigenvalues --- 0.06555 0.06945 0.07252 0.07600 0.08063 Eigenvalues --- 0.08620 0.09900 0.10298 0.11545 0.12860 Eigenvalues --- 0.14075 0.14472 0.15848 0.17130 0.18927 Eigenvalues --- 0.22199 0.24061 0.25483 0.26613 0.30793 Eigenvalues --- 0.31785 0.32282 0.34431 0.35592 0.36750 Eigenvalues --- 0.37130 0.37214 0.37228 0.37451 0.37630 Eigenvalues --- 0.39343 0.40524 0.42608 0.48036 0.54035 Eigenvalues --- 0.87060 2.79708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-3.84039080D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.06537 -0.66017 -0.94754 0.42631 0.11603 Iteration 1 RMS(Cart)= 0.00152508 RMS(Int)= 0.00000532 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13279 0.00013 0.00035 0.00026 0.00061 3.13340 R2 2.92043 0.00010 -0.00029 0.00010 -0.00018 2.92024 R3 2.92271 0.00000 0.00004 -0.00006 -0.00003 2.92269 R4 2.80925 -0.00003 0.00006 -0.00011 -0.00005 2.80920 R5 2.84936 -0.00001 -0.00014 0.00009 -0.00005 2.84931 R6 2.97138 -0.00009 -0.00019 0.00009 -0.00010 2.97128 R7 2.72472 -0.00005 0.00000 -0.00001 -0.00001 2.72471 R8 2.93466 0.00011 0.00010 -0.00001 0.00009 2.93475 R9 2.05415 -0.00002 0.00018 -0.00009 0.00009 2.05424 R10 2.94916 0.00004 0.00009 0.00000 0.00009 2.94925 R11 2.07224 0.00000 -0.00006 0.00000 -0.00006 2.07218 R12 2.07001 -0.00001 -0.00009 0.00002 -0.00007 2.06994 R13 2.07574 0.00009 0.00003 0.00006 0.00008 2.07582 R14 2.07199 -0.00006 -0.00010 -0.00001 -0.00012 2.07188 R15 2.01603 0.00002 -0.00017 0.00005 -0.00012 2.01590 R16 6.17336 0.00008 0.00132 0.00068 0.00200 6.17536 R17 2.75627 -0.00016 0.00076 -0.00012 0.00063 2.75690 R18 1.97691 0.00002 -0.00024 0.00005 -0.00020 1.97672 R19 2.29555 0.00006 0.00012 -0.00005 0.00007 2.29562 R20 2.08623 0.00003 -0.00020 0.00003 -0.00017 2.08607 R21 5.48627 0.00001 -0.00394 -0.00195 -0.00588 5.48039 R22 3.02181 0.00001 0.00006 -0.00016 -0.00010 3.02171 R23 2.05980 0.00006 0.00033 0.00005 0.00038 2.06018 R24 2.05227 -0.00005 -0.00004 -0.00004 -0.00008 2.05219 A1 1.54469 0.00001 -0.00007 -0.00005 -0.00012 1.54457 A2 1.48649 -0.00002 -0.00009 -0.00001 -0.00010 1.48639 A3 2.11309 0.00002 0.00038 0.00008 0.00045 2.11355 A4 2.10237 0.00003 0.00033 0.00000 0.00033 2.10270 A5 2.07929 -0.00006 -0.00017 -0.00011 -0.00027 2.07902 A6 1.99718 0.00003 -0.00022 0.00011 -0.00011 1.99707 A7 1.57122 -0.00001 -0.00002 -0.00010 -0.00012 1.57110 A8 1.50528 -0.00002 -0.00003 -0.00006 -0.00008 1.50519 A9 2.04219 -0.00003 0.00019 0.00016 0.00035 2.04254 A10 2.09240 0.00003 0.00040 -0.00001 0.00040 2.09279 A11 2.50198 0.00005 -0.00052 0.00001 -0.00051 2.50146 A12 1.53522 -0.00005 0.00022 -0.00002 0.00021 1.53543 A13 1.58733 -0.00007 0.00009 0.00002 0.00012 1.58745 A14 2.06716 0.00003 0.00022 0.00003 0.00025 2.06741 A15 2.14934 0.00002 -0.00043 0.00002 -0.00041 2.14893 A16 1.61147 0.00002 0.00002 0.00005 0.00006 1.61153 A17 1.98800 0.00000 0.00002 0.00003 0.00005 1.98805 A18 1.99886 -0.00001 0.00002 -0.00005 -0.00003 1.99884 A19 1.98745 -0.00001 -0.00008 0.00001 -0.00007 1.98739 A20 1.99539 0.00001 0.00003 -0.00003 0.00001 1.99540 A21 1.87721 0.00000 -0.00001 -0.00001 -0.00002 1.87719 A22 1.57069 0.00002 0.00005 0.00002 0.00008 1.57077 A23 1.99268 -0.00001 -0.00014 -0.00003 -0.00017 1.99251 A24 2.01189 -0.00001 0.00014 0.00000 0.00014 2.01203 A25 1.98845 0.00000 0.00012 -0.00005 0.00007 1.98852 A26 2.01751 0.00000 -0.00009 0.00003 -0.00006 2.01745 A27 1.87467 0.00001 -0.00006 0.00003 -0.00003 1.87464 A28 1.59512 0.00008 -0.00001 0.00004 0.00003 1.59516 A29 2.27847 -0.00004 -0.00001 -0.00004 -0.00005 2.27842 A30 2.28443 -0.00003 0.00002 -0.00005 -0.00003 2.28440 A31 0.97982 0.00002 -0.00010 -0.00013 -0.00024 0.97959 A32 1.66955 -0.00010 -0.00016 -0.00001 -0.00017 1.66938 A33 2.36527 0.00005 0.00023 0.00045 0.00068 2.36595 A34 1.64928 -0.00001 -0.00028 -0.00011 -0.00039 1.64889 A35 1.61550 0.00004 -0.00033 0.00082 0.00049 1.61600 A36 2.08959 0.00009 -0.00073 -0.00002 -0.00075 2.08884 A37 0.92007 -0.00002 -0.00021 -0.00006 -0.00027 0.91980 A38 2.16450 -0.00008 -0.00020 -0.00008 -0.00028 2.16422 A39 2.01228 0.00005 0.00038 0.00003 0.00041 2.01270 A40 1.88422 -0.00003 -0.00319 -0.00171 -0.00490 1.87932 A41 1.85776 0.00003 0.00387 0.00180 0.00567 1.86343 A42 2.10633 0.00003 -0.00019 0.00005 -0.00013 2.10620 A43 1.47020 -0.00004 0.00164 0.00085 0.00248 1.47268 A44 2.00189 0.00003 -0.00002 0.00003 0.00000 2.00189 A45 2.07991 -0.00001 -0.00049 -0.00029 -0.00078 2.07913 A46 0.74436 -0.00006 -0.00100 -0.00051 -0.00151 0.74285 A47 2.35333 -0.00003 0.00093 -0.00027 0.00066 2.35399 A48 1.91505 -0.00001 0.00008 -0.00006 0.00001 1.91506 A49 1.82053 0.00002 -0.00077 0.00041 -0.00036 1.82017 A50 1.97266 0.00000 0.00036 -0.00015 0.00021 1.97287 D1 2.31407 0.00003 0.00043 0.00009 0.00053 2.31460 D2 0.22047 0.00001 0.00003 0.00009 0.00012 0.22059 D3 -1.27681 0.00007 -0.00019 0.00015 -0.00004 -1.27684 D4 0.20684 0.00000 0.00008 0.00009 0.00017 0.20701 D5 -1.88677 -0.00003 -0.00032 0.00009 -0.00024 -1.88700 D6 2.89914 0.00004 -0.00054 0.00015 -0.00039 2.89875 D7 -1.81251 -0.00003 0.00032 -0.00004 0.00028 -1.81223 D8 2.37707 -0.00005 -0.00009 -0.00005 -0.00013 2.37694 D9 0.87980 0.00001 -0.00030 0.00002 -0.00029 0.87951 D10 -0.22282 0.00001 -0.00001 -0.00010 -0.00010 -0.22292 D11 -2.47632 0.00002 0.00036 -0.00015 0.00020 -2.47611 D12 1.23466 -0.00001 -0.00018 -0.00014 -0.00032 1.23434 D13 -1.01884 0.00000 0.00019 -0.00020 -0.00001 -1.01885 D14 -2.40806 0.00000 -0.00035 -0.00012 -0.00047 -2.40853 D15 1.62163 0.00001 0.00001 -0.00018 -0.00016 1.62146 D16 -0.19991 0.00000 -0.00006 -0.00009 -0.00016 -0.20007 D17 1.85010 0.00000 -0.00014 -0.00005 -0.00019 1.84991 D18 -2.26198 -0.00001 -0.00012 -0.00007 -0.00019 -2.26217 D19 -1.69053 0.00001 0.00011 -0.00003 0.00008 -1.69045 D20 0.35947 0.00001 0.00003 0.00002 0.00005 0.35953 D21 2.53058 0.00000 0.00006 -0.00001 0.00005 2.53063 D22 1.93007 0.00003 0.00027 0.00001 0.00028 1.93035 D23 -2.30311 0.00002 0.00020 0.00006 0.00025 -2.30286 D24 -0.13201 0.00001 0.00022 0.00003 0.00025 -0.13176 D25 -0.39072 0.00000 0.00017 0.00005 0.00022 -0.39050 D26 -1.91514 -0.00001 0.00477 0.00250 0.00727 -1.90787 D27 1.21373 0.00000 0.00495 0.00240 0.00735 1.22109 D28 1.48577 -0.00002 0.00023 -0.00004 0.00018 1.48596 D29 -0.03865 -0.00003 0.00483 0.00241 0.00723 -0.03141 D30 3.09023 -0.00002 0.00501 0.00231 0.00732 3.09754 D31 -2.12802 -0.00001 0.00022 -0.00005 0.00017 -2.12785 D32 2.63075 -0.00002 0.00482 0.00240 0.00722 2.63796 D33 -0.52356 -0.00001 0.00500 0.00230 0.00730 -0.51626 D34 -0.20422 0.00000 -0.00008 -0.00008 -0.00016 -0.20438 D35 1.82726 0.00000 0.00005 -0.00014 -0.00009 1.82717 D36 -2.27303 0.00000 -0.00004 -0.00013 -0.00017 -2.27319 D37 1.29124 -0.00002 -0.00014 -0.00021 -0.00034 1.29089 D38 -2.96048 -0.00002 -0.00001 -0.00026 -0.00027 -2.96074 D39 -0.77757 -0.00003 -0.00010 -0.00025 -0.00035 -0.77792 D40 -2.64048 0.00001 0.00035 -0.00025 0.00009 -2.64038 D41 -0.60900 0.00002 0.00048 -0.00031 0.00017 -0.60883 D42 1.57390 0.00001 0.00038 -0.00030 0.00009 1.57399 D43 -0.21937 -0.00001 0.00000 -0.00010 -0.00009 -0.21947 D44 2.43259 0.00000 0.00002 -0.00020 -0.00018 2.43241 D45 -1.75294 0.00002 0.00007 0.00005 0.00012 -1.75282 D46 0.89902 0.00003 0.00009 -0.00005 0.00004 0.89906 D47 1.82686 -0.00003 0.00017 0.00007 0.00024 1.82710 D48 -1.80436 -0.00002 0.00019 -0.00004 0.00015 -1.80421 D49 -0.37010 0.00002 0.00023 0.00004 0.00027 -0.36983 D50 1.22910 0.00007 -0.00001 -0.00010 -0.00011 1.22899 D51 -1.28931 -0.00001 0.00149 -0.00075 0.00074 -1.28857 D52 1.95661 0.00002 -0.00040 0.00016 -0.00024 1.95637 D53 -2.72738 0.00008 -0.00064 0.00002 -0.00062 -2.72799 D54 1.03740 -0.00001 0.00086 -0.00063 0.00023 1.03763 D55 -1.84909 0.00006 0.00016 0.00012 0.00029 -1.84880 D56 -0.24989 0.00012 -0.00008 -0.00001 -0.00009 -0.24998 D57 -2.76830 0.00003 0.00142 -0.00067 0.00075 -2.76755 D58 0.23514 0.00001 0.00005 0.00011 0.00016 0.23530 D59 -2.41408 0.00000 0.00005 0.00021 0.00026 -2.41382 D60 2.42426 0.00000 0.00020 0.00018 0.00038 2.42464 D61 -0.22496 0.00000 0.00020 0.00028 0.00048 -0.22448 D62 0.21931 0.00001 0.00011 0.00011 0.00022 0.21953 D63 -1.81595 0.00002 0.00021 0.00015 0.00036 -1.81559 D64 2.28318 0.00001 0.00027 0.00013 0.00040 2.28358 D65 -1.83116 0.00000 0.00010 0.00005 0.00015 -1.83101 D66 2.41676 0.00001 0.00020 0.00008 0.00029 2.41705 D67 0.23270 0.00000 0.00026 0.00007 0.00033 0.23303 D68 2.28432 0.00000 0.00015 0.00008 0.00022 2.28454 D69 0.24906 0.00001 0.00025 0.00011 0.00036 0.24942 D70 -1.93500 0.00000 0.00031 0.00009 0.00040 -1.93459 D71 0.46864 0.00002 -0.00023 0.00000 -0.00023 0.46841 D72 2.55425 -0.00006 0.00174 0.00108 0.00283 2.55708 D73 -1.44403 -0.00002 0.00202 0.00123 0.00325 -1.44078 D74 -1.16854 0.00013 -0.00022 -0.00006 -0.00028 -1.16882 D75 0.91708 0.00006 0.00175 0.00103 0.00278 0.91986 D76 -3.08120 0.00010 0.00203 0.00117 0.00320 -3.07800 D77 3.01866 0.00004 0.00058 -0.00012 0.00046 3.01912 D78 -1.17891 -0.00004 0.00255 0.00096 0.00352 -1.17539 D79 1.10600 0.00000 0.00283 0.00111 0.00394 1.10993 D80 -1.22036 0.00000 0.00029 0.00004 0.00033 -1.22004 D81 -0.23653 0.00002 0.00016 -0.00010 0.00006 -0.23647 D82 1.43094 0.00007 -0.00048 0.00078 0.00030 1.43124 D83 0.41689 -0.00006 -0.00373 -0.00186 -0.00559 0.41129 D84 -0.57214 -0.00003 -0.00160 -0.00077 -0.00236 -0.57450 D85 -2.71134 -0.00007 -0.00393 -0.00175 -0.00569 -2.71702 D86 0.71807 0.00010 0.00384 0.00189 0.00573 0.72380 D87 2.25335 0.00005 0.00391 0.00181 0.00572 2.25907 D88 -2.72757 0.00002 0.00199 0.00121 0.00321 -2.72436 D89 -0.01114 -0.00006 -0.00139 -0.00047 -0.00186 -0.01300 D90 -0.81389 0.00002 -0.00030 0.00012 -0.00017 -0.81406 D91 -2.93184 0.00001 -0.00032 0.00010 -0.00023 -2.93206 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.010985 0.001800 NO RMS Displacement 0.001525 0.001200 NO Predicted change in Energy=-7.133351D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.755863 -0.332355 -0.260369 2 6 0 -4.203757 0.440430 1.098807 3 6 0 -4.053345 0.749444 -1.111375 4 6 0 -6.164209 -0.077233 0.325723 5 6 0 -5.580775 0.355346 1.707094 6 6 0 -3.840433 1.636704 0.145311 7 6 0 -2.798343 0.318128 1.396809 8 6 0 -4.443958 -1.764307 -0.509582 9 8 0 -3.683427 -2.153577 -1.373165 10 8 0 -2.343618 1.151487 0.289064 11 6 0 -2.535337 0.500964 -1.159011 12 1 0 -6.722469 0.714656 -0.187781 13 1 0 -6.807613 -0.962852 0.364986 14 1 0 -5.679589 -0.407573 2.491210 15 1 0 -5.972228 1.295580 2.113047 16 1 0 -4.549589 1.103536 -2.011402 17 1 0 -3.945045 2.689403 0.282710 18 1 0 -2.181468 -0.530158 -1.148948 19 1 0 -1.958481 1.141815 -1.819229 20 1 0 -2.176167 -0.437365 1.766015 21 1 0 -4.947592 -2.481017 0.162187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.658124 0.000000 3 C 1.545325 2.236742 0.000000 4 C 1.546619 2.170025 2.684100 0.000000 5 C 2.241500 1.507790 3.229879 1.560675 0.000000 6 C 2.209022 1.572332 1.553004 2.893106 2.666427 7 C 2.645988 1.441857 2.837613 3.554236 2.799926 8 C 1.486566 2.739612 2.614130 2.550140 3.270922 9 O 2.388574 3.620809 2.938180 3.653999 4.402570 10 O 2.884890 2.149744 2.246337 4.013479 3.622683 11 C 2.536279 2.808029 1.538947 3.963264 4.184549 12 H 2.229134 2.841552 2.824617 1.096553 2.241232 13 H 2.235682 3.047583 3.563368 1.095368 2.245892 14 H 2.903466 2.199085 4.118492 2.243505 1.098475 15 H 3.124550 2.210759 3.791737 2.261857 1.096391 16 H 2.273862 3.198860 1.087055 3.076259 3.930692 17 H 3.175434 2.406413 2.391369 3.546945 3.186268 18 H 2.730606 3.175546 2.267755 4.271069 4.527293 19 H 3.525417 3.748084 2.245766 4.875966 5.116102 20 H 3.282086 2.307988 3.634788 4.255422 3.496171 21 H 2.198196 3.156803 3.585738 2.699089 3.291294 6 7 8 9 10 6 C 0.000000 7 C 2.095434 0.000000 8 C 3.515679 3.267860 0.000000 9 O 4.086153 3.816471 1.214790 0.000000 10 O 1.580049 1.458891 3.681184 3.934659 0.000000 11 C 2.166665 2.575814 3.032498 2.900096 1.599017 12 H 3.044216 4.250520 3.382369 4.343693 4.426345 13 H 3.950962 4.333568 2.644629 3.768227 4.939984 14 H 3.614527 3.166375 3.517423 4.686853 4.290550 15 H 2.921113 3.397345 4.310069 5.411928 4.063802 16 H 2.332076 3.911474 3.239003 3.430213 3.187593 17 H 1.066770 2.859911 4.551063 5.124921 2.220313 18 H 3.020358 2.753362 2.655330 2.222981 2.218581 19 H 2.765154 3.424431 4.042068 3.746200 2.143203 20 H 3.114197 1.046033 3.475916 3.882225 2.175748 21 H 4.264002 3.738820 1.103900 2.015599 4.471227 11 12 13 14 15 11 C 0.000000 12 H 4.303605 0.000000 13 H 4.766305 1.768285 0.000000 14 H 4.902639 3.086096 2.470143 0.000000 15 H 4.811444 2.488804 2.975584 1.769003 0.000000 16 H 2.268672 2.863255 3.875029 4.881994 4.367134 17 H 2.975752 3.440214 4.641124 4.180595 3.066325 18 H 1.090200 4.805631 4.886762 5.050013 5.323889 19 H 1.085975 5.053678 5.719659 5.901451 5.621085 20 H 3.092773 5.080682 4.867167 3.577814 4.187315 21 H 4.056692 3.672191 2.409488 3.203021 4.372461 16 17 18 19 20 16 H 0.000000 17 H 2.853664 0.000000 18 H 3.003461 3.940231 0.000000 19 H 2.598506 3.280185 1.815074 0.000000 20 H 4.719786 3.886618 2.916445 3.923668 0.000000 21 H 4.210928 5.268099 3.629927 5.097618 3.798628 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662593 0.469170 0.309689 2 6 0 -0.372762 -0.961417 -0.476947 3 6 0 0.567574 0.181995 1.199773 4 6 0 -2.038935 -0.148367 0.650806 5 6 0 -1.830432 -1.326070 -0.351815 6 6 0 0.620398 -1.286699 0.697809 7 6 0 0.755913 -0.999278 -1.373390 8 6 0 -0.732860 1.754095 -0.434561 9 8 0 0.111109 2.625234 -0.367110 10 8 0 1.771713 -0.941613 -0.327834 11 6 0 1.870784 0.462494 0.430800 12 1 0 -2.136405 -0.467010 1.695504 13 1 0 -2.895402 0.494354 0.420147 14 1 0 -2.401270 -1.223478 -1.284696 15 1 0 -2.029942 -2.327940 0.046338 16 1 0 0.518719 0.448574 2.252502 17 1 0 0.798739 -2.198063 1.222793 18 1 0 1.875135 1.274339 -0.296817 19 1 0 2.794074 0.395775 0.998625 20 1 0 0.968210 -0.616622 -2.323490 21 1 0 -1.616958 1.875563 -1.084337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5420073 1.4909761 1.0117564 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 364.9825389973 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000130 0.000100 0.002350 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.983495384818E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0027 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 -0.000126645 -0.000210408 -0.000056853 2 6 0.000173503 0.000202584 0.000325224 3 6 0.000107255 0.000097658 -0.000164245 4 6 0.000035809 0.000037447 0.000007943 5 6 -0.000053343 0.000143909 -0.000099615 6 6 0.000050108 -0.000231498 0.000085195 7 6 0.000072234 0.000036402 -0.000406207 8 6 -0.000023427 0.000043230 -0.000003752 9 8 0.000099328 -0.000084633 -0.000027360 10 8 -0.000239206 -0.000004599 0.000206481 11 6 -0.000020361 0.000144618 0.000009934 12 1 -0.000009333 0.000009111 -0.000012626 13 1 -0.000008701 -0.000006460 -0.000002486 14 1 0.000008787 -0.000066162 0.000035526 15 1 0.000021156 -0.000031397 -0.000006158 16 1 0.000015988 -0.000032644 0.000025011 17 1 -0.000004377 0.000050332 0.000011251 18 1 -0.000023095 -0.000007641 -0.000029938 19 1 -0.000017259 -0.000043713 -0.000024301 20 1 0.000016413 -0.000025378 0.000112809 21 1 -0.000074836 -0.000020757 0.000014166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406207 RMS 0.000108199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193397 RMS 0.000048353 Search for a local minimum. Step number 38 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 DE= -1.39D-06 DEPred=-7.13D-07 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 4.4234D+00 7.6222D-02 Trust test= 1.95D+00 RLast= 2.54D-02 DXMaxT set to 2.63D+00 ITU= 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 1 0 0 Eigenvalues --- 0.00101 0.00540 0.00582 0.00703 0.01347 Eigenvalues --- 0.01489 0.01818 0.02191 0.02610 0.02989 Eigenvalues --- 0.03368 0.03530 0.03816 0.04850 0.05107 Eigenvalues --- 0.05224 0.05529 0.05924 0.06094 0.06308 Eigenvalues --- 0.06751 0.06966 0.07251 0.07639 0.08081 Eigenvalues --- 0.08397 0.10099 0.10308 0.11530 0.12813 Eigenvalues --- 0.14019 0.14312 0.16150 0.16493 0.19042 Eigenvalues --- 0.21856 0.23669 0.25273 0.26394 0.29719 Eigenvalues --- 0.30938 0.33023 0.34112 0.35533 0.36724 Eigenvalues --- 0.37095 0.37151 0.37225 0.37285 0.37625 Eigenvalues --- 0.39145 0.39475 0.41519 0.49849 0.56476 Eigenvalues --- 0.88227 2.77899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-4.51105690D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.42107 -1.47270 -0.70316 0.81763 -0.06285 Iteration 1 RMS(Cart)= 0.00222105 RMS(Int)= 0.00001129 Iteration 2 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13340 0.00013 0.00114 0.00031 0.00144 3.13484 R2 2.92024 0.00012 -0.00007 -0.00003 -0.00010 2.92014 R3 2.92269 -0.00001 -0.00008 -0.00005 -0.00012 2.92256 R4 2.80920 0.00000 -0.00005 0.00001 -0.00004 2.80916 R5 2.84931 -0.00001 -0.00004 -0.00009 -0.00013 2.84918 R6 2.97128 -0.00011 -0.00029 -0.00017 -0.00046 2.97082 R7 2.72471 -0.00019 0.00006 -0.00024 -0.00017 2.72454 R8 2.93475 0.00009 0.00018 -0.00010 0.00009 2.93484 R9 2.05424 -0.00004 0.00008 -0.00003 0.00004 2.05428 R10 2.94925 0.00000 0.00013 -0.00015 -0.00003 2.94922 R11 2.07218 0.00002 -0.00006 0.00003 -0.00003 2.07216 R12 2.06994 0.00001 -0.00008 0.00003 -0.00005 2.06990 R13 2.07582 0.00007 0.00026 -0.00002 0.00024 2.07605 R14 2.07188 -0.00004 -0.00025 0.00003 -0.00022 2.07166 R15 2.01590 0.00005 -0.00009 0.00007 -0.00002 2.01588 R16 6.17536 0.00003 0.00290 -0.00074 0.00216 6.17752 R17 2.75690 -0.00019 0.00048 -0.00005 0.00043 2.75733 R18 1.97672 0.00007 -0.00020 0.00008 -0.00012 1.97659 R19 2.29562 0.00008 0.00010 0.00003 0.00013 2.29575 R20 2.08607 0.00006 -0.00014 0.00003 -0.00011 2.08596 R21 5.48039 0.00002 -0.00558 -0.00185 -0.00743 5.47296 R22 3.02171 0.00000 0.00016 0.00006 0.00022 3.02192 R23 2.06018 0.00000 0.00055 -0.00006 0.00049 2.06067 R24 2.05219 -0.00002 -0.00018 0.00005 -0.00013 2.05207 A1 1.54457 -0.00002 -0.00016 -0.00012 -0.00028 1.54429 A2 1.48639 -0.00002 -0.00017 -0.00013 -0.00030 1.48609 A3 2.11355 0.00003 0.00067 -0.00028 0.00038 2.11393 A4 2.10270 0.00001 0.00029 -0.00020 0.00009 2.10280 A5 2.07902 -0.00005 -0.00026 0.00013 -0.00013 2.07888 A6 1.99707 0.00005 -0.00014 0.00029 0.00015 1.99722 A7 1.57110 -0.00003 -0.00023 -0.00006 -0.00029 1.57081 A8 1.50519 0.00001 -0.00020 -0.00003 -0.00023 1.50497 A9 2.04254 -0.00004 0.00025 -0.00015 0.00010 2.04264 A10 2.09279 0.00002 0.00042 -0.00007 0.00035 2.09314 A11 2.50146 0.00009 -0.00032 0.00017 -0.00015 2.50132 A12 1.53543 -0.00008 0.00016 0.00002 0.00019 1.53562 A13 1.58745 -0.00006 0.00004 0.00006 0.00011 1.58756 A14 2.06741 0.00001 0.00028 -0.00024 0.00004 2.06745 A15 2.14893 0.00004 -0.00049 0.00013 -0.00035 2.14857 A16 1.61153 0.00002 0.00014 0.00009 0.00023 1.61176 A17 1.98805 0.00000 0.00003 0.00000 0.00004 1.98809 A18 1.99884 -0.00002 -0.00003 0.00003 -0.00001 1.99883 A19 1.98739 -0.00002 -0.00006 -0.00004 -0.00010 1.98729 A20 1.99540 0.00001 0.00003 -0.00006 -0.00003 1.99537 A21 1.87719 0.00000 -0.00008 -0.00001 -0.00009 1.87710 A22 1.57077 0.00002 0.00015 0.00003 0.00018 1.57095 A23 1.99251 -0.00001 -0.00039 -0.00001 -0.00040 1.99211 A24 2.01203 -0.00002 0.00025 -0.00005 0.00020 2.01223 A25 1.98852 -0.00001 -0.00004 -0.00006 -0.00010 1.98842 A26 2.01745 0.00000 0.00004 0.00003 0.00007 2.01752 A27 1.87464 0.00001 -0.00001 0.00004 0.00004 1.87467 A28 1.59516 0.00007 0.00025 0.00006 0.00031 1.59547 A29 2.27842 -0.00004 -0.00016 0.00002 -0.00013 2.27828 A30 2.28440 -0.00003 -0.00014 0.00003 -0.00011 2.28429 A31 0.97959 0.00004 -0.00025 0.00019 -0.00006 0.97952 A32 1.66938 -0.00011 -0.00011 0.00012 0.00001 1.66940 A33 2.36595 0.00004 0.00117 0.00007 0.00125 2.36720 A34 1.64889 -0.00002 -0.00038 0.00022 -0.00016 1.64873 A35 1.61600 0.00002 0.00150 0.00000 0.00150 1.61750 A36 2.08884 0.00012 -0.00056 0.00005 -0.00051 2.08832 A37 0.91980 -0.00004 -0.00043 0.00018 -0.00024 0.91956 A38 2.16422 -0.00006 -0.00015 0.00006 -0.00011 2.16411 A39 2.01270 0.00005 0.00018 0.00006 0.00024 2.01293 A40 1.87932 -0.00001 -0.00521 -0.00189 -0.00710 1.87222 A41 1.86343 0.00003 0.00617 0.00196 0.00813 1.87156 A42 2.10620 0.00002 -0.00003 -0.00011 -0.00012 2.10607 A43 1.47268 -0.00006 0.00251 0.00078 0.00327 1.47595 A44 2.00189 0.00005 -0.00007 -0.00014 -0.00022 2.00167 A45 2.07913 -0.00002 -0.00077 -0.00069 -0.00146 2.07766 A46 0.74285 -0.00005 -0.00168 -0.00083 -0.00251 0.74034 A47 2.35399 -0.00004 0.00039 0.00030 0.00069 2.35468 A48 1.91506 -0.00002 0.00005 -0.00007 -0.00003 1.91503 A49 1.82017 0.00005 -0.00013 0.00010 -0.00004 1.82013 A50 1.97287 -0.00001 0.00010 -0.00004 0.00007 1.97294 D1 2.31460 0.00002 0.00059 -0.00002 0.00057 2.31517 D2 0.22059 -0.00001 0.00014 0.00005 0.00019 0.22077 D3 -1.27684 0.00008 0.00008 0.00002 0.00010 -1.27674 D4 0.20701 0.00001 0.00026 0.00016 0.00042 0.20743 D5 -1.88700 -0.00002 -0.00019 0.00022 0.00004 -1.88697 D6 2.89875 0.00007 -0.00025 0.00020 -0.00005 2.89870 D7 -1.81223 -0.00004 0.00039 -0.00004 0.00035 -1.81188 D8 2.37694 -0.00007 -0.00005 0.00002 -0.00003 2.37691 D9 0.87951 0.00002 -0.00011 0.00000 -0.00011 0.87939 D10 -0.22292 0.00002 -0.00010 -0.00004 -0.00014 -0.22307 D11 -2.47611 0.00001 0.00033 -0.00014 0.00020 -2.47592 D12 1.23434 -0.00001 -0.00042 -0.00025 -0.00067 1.23367 D13 -1.01885 -0.00002 0.00001 -0.00034 -0.00033 -1.01918 D14 -2.40853 0.00001 -0.00070 0.00033 -0.00037 -2.40891 D15 1.62146 0.00000 -0.00026 0.00023 -0.00003 1.62143 D16 -0.20007 -0.00001 -0.00024 -0.00016 -0.00040 -0.20046 D17 1.84991 -0.00001 -0.00022 -0.00016 -0.00038 1.84953 D18 -2.26217 -0.00002 -0.00034 -0.00015 -0.00048 -2.26265 D19 -1.69045 0.00003 0.00009 0.00003 0.00012 -1.69033 D20 0.35953 0.00002 0.00010 0.00003 0.00014 0.35966 D21 2.53063 0.00001 -0.00001 0.00005 0.00004 2.53067 D22 1.93035 0.00003 0.00040 -0.00048 -0.00009 1.93026 D23 -2.30286 0.00002 0.00041 -0.00048 -0.00007 -2.30293 D24 -0.13176 0.00001 0.00030 -0.00047 -0.00017 -0.13193 D25 -0.39050 0.00000 0.00014 0.00001 0.00015 -0.39035 D26 -1.90787 -0.00001 0.00786 0.00266 0.01052 -1.89735 D27 1.22109 -0.00001 0.00804 0.00266 0.01070 1.23179 D28 1.48596 -0.00004 0.00022 -0.00026 -0.00005 1.48591 D29 -0.03141 -0.00005 0.00794 0.00238 0.01032 -0.02109 D30 3.09754 -0.00005 0.00812 0.00239 0.01050 3.10805 D31 -2.12785 -0.00002 0.00008 0.00014 0.00022 -2.12763 D32 2.63796 -0.00003 0.00780 0.00279 0.01059 2.64855 D33 -0.51626 -0.00003 0.00798 0.00279 0.01077 -0.50549 D34 -0.20438 0.00000 -0.00024 -0.00016 -0.00040 -0.20478 D35 1.82717 0.00000 -0.00029 -0.00022 -0.00051 1.82666 D36 -2.27319 -0.00001 -0.00043 -0.00021 -0.00063 -2.27383 D37 1.29089 -0.00001 -0.00062 -0.00023 -0.00085 1.29005 D38 -2.96074 -0.00001 -0.00067 -0.00028 -0.00096 -2.96170 D39 -0.77792 -0.00002 -0.00081 -0.00027 -0.00108 -0.77900 D40 -2.64038 0.00000 0.00017 0.00004 0.00021 -2.64017 D41 -0.60883 0.00000 0.00012 -0.00002 0.00010 -0.60874 D42 1.57399 0.00000 -0.00002 -0.00001 -0.00002 1.57396 D43 -0.21947 0.00000 -0.00012 -0.00005 -0.00017 -0.21964 D44 2.43241 0.00000 -0.00022 0.00016 -0.00006 2.43235 D45 -1.75282 0.00003 0.00030 0.00003 0.00033 -1.75249 D46 0.89906 0.00003 0.00020 0.00024 0.00045 0.89950 D47 1.82710 -0.00003 0.00013 -0.00020 -0.00007 1.82703 D48 -1.80421 -0.00003 0.00003 0.00001 0.00004 -1.80416 D49 -0.36983 0.00001 0.00032 -0.00006 0.00025 -0.36958 D50 1.22899 0.00007 -0.00010 0.00014 0.00004 1.22904 D51 -1.28857 -0.00003 -0.00057 -0.00029 -0.00086 -1.28943 D52 1.95637 0.00003 -0.00033 -0.00023 -0.00056 1.95581 D53 -2.72799 0.00008 -0.00075 -0.00002 -0.00077 -2.72876 D54 1.03763 -0.00002 -0.00122 -0.00045 -0.00168 1.03595 D55 -1.84880 0.00005 0.00047 -0.00005 0.00042 -1.84839 D56 -0.24998 0.00010 0.00006 0.00015 0.00021 -0.24977 D57 -2.76755 0.00000 -0.00042 -0.00028 -0.00070 -2.76824 D58 0.23530 0.00000 0.00022 0.00008 0.00030 0.23560 D59 -2.41382 0.00000 0.00033 -0.00013 0.00019 -2.41363 D60 2.42464 -0.00001 0.00038 -0.00011 0.00027 2.42491 D61 -0.22448 -0.00001 0.00049 -0.00033 0.00016 -0.22432 D62 0.21953 0.00002 0.00034 0.00020 0.00054 0.22007 D63 -1.81559 0.00001 0.00071 0.00021 0.00092 -1.81467 D64 2.28358 0.00001 0.00072 0.00018 0.00090 2.28447 D65 -1.83101 0.00001 0.00025 0.00016 0.00041 -1.83060 D66 2.41705 0.00000 0.00062 0.00017 0.00079 2.41784 D67 0.23303 0.00000 0.00063 0.00014 0.00076 0.23380 D68 2.28454 0.00001 0.00039 0.00026 0.00065 2.28519 D69 0.24942 0.00001 0.00075 0.00028 0.00103 0.25045 D70 -1.93459 0.00000 0.00076 0.00024 0.00100 -1.93359 D71 0.46841 0.00003 -0.00012 0.00010 -0.00002 0.46839 D72 2.55708 -0.00004 0.00334 0.00147 0.00481 2.56189 D73 -1.44078 0.00000 0.00400 0.00139 0.00539 -1.43538 D74 -1.16882 0.00015 -0.00024 0.00010 -0.00014 -1.16896 D75 0.91986 0.00008 0.00322 0.00148 0.00469 0.92455 D76 -3.07800 0.00012 0.00388 0.00140 0.00527 -3.07273 D77 3.01912 0.00003 0.00019 0.00003 0.00022 3.01934 D78 -1.17539 -0.00004 0.00364 0.00141 0.00505 -1.17034 D79 1.10993 0.00000 0.00431 0.00133 0.00563 1.11557 D80 -1.22004 -0.00004 0.00019 -0.00013 0.00006 -1.21998 D81 -0.23647 0.00000 -0.00009 0.00008 -0.00001 -0.23648 D82 1.43124 0.00002 0.00135 0.00022 0.00157 1.43281 D83 0.41129 -0.00009 -0.00614 -0.00211 -0.00827 0.40303 D84 -0.57450 -0.00004 -0.00252 -0.00120 -0.00372 -0.57822 D85 -2.71702 -0.00009 -0.00633 -0.00212 -0.00846 -2.72548 D86 0.72380 0.00009 0.00612 0.00259 0.00872 0.73251 D87 2.25907 0.00005 0.00606 0.00274 0.00880 2.26787 D88 -2.72436 0.00002 0.00346 0.00114 0.00460 -2.71976 D89 -0.01300 -0.00004 -0.00178 -0.00096 -0.00274 -0.01573 D90 -0.81406 0.00002 0.00009 -0.00001 0.00009 -0.81397 D91 -2.93206 0.00002 0.00002 0.00002 0.00005 -2.93202 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.015943 0.001800 NO RMS Displacement 0.002221 0.001200 NO Predicted change in Energy=-8.623470D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.756162 -0.332553 -0.260501 2 6 0 -4.203441 0.440913 1.098968 3 6 0 -4.053576 0.749076 -1.111568 4 6 0 -6.164100 -0.077104 0.326256 5 6 0 -5.580228 0.355203 1.707512 6 6 0 -3.840618 1.636618 0.144967 7 6 0 -2.798063 0.318731 1.396751 8 6 0 -4.444540 -1.764498 -0.509988 9 8 0 -3.676305 -2.153119 -1.367116 10 8 0 -2.343458 1.151982 0.288576 11 6 0 -2.535615 0.500821 -1.159282 12 1 0 -6.722404 0.714976 -0.186876 13 1 0 -6.807750 -0.962509 0.365640 14 1 0 -5.678246 -0.408282 2.491353 15 1 0 -5.971932 1.294925 2.114096 16 1 0 -4.549880 1.103348 -2.011520 17 1 0 -3.945350 2.689333 0.282063 18 1 0 -2.181768 -0.530579 -1.148835 19 1 0 -1.958909 1.141336 -1.819845 20 1 0 -2.174929 -0.435594 1.766539 21 1 0 -4.956029 -2.481965 0.154911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.658887 0.000000 3 C 1.545271 2.236938 0.000000 4 C 1.546554 2.170164 2.684068 0.000000 5 C 2.241689 1.507719 3.230017 1.560662 0.000000 6 C 2.209132 1.572091 1.553050 2.892798 2.666424 7 C 2.646660 1.441766 2.837812 3.554273 2.799705 8 C 1.486545 2.740566 2.613963 2.550193 3.271119 9 O 2.388545 3.617796 2.937749 3.656018 4.401129 10 O 2.885562 2.149858 2.246606 4.013650 3.622833 11 C 2.536365 2.808011 1.538867 3.963171 4.184421 12 H 2.229091 2.841422 2.824687 1.096539 2.241140 13 H 2.235600 3.047915 3.563304 1.095343 2.245839 14 H 2.903218 2.198845 4.118260 2.243519 1.098601 15 H 3.124979 2.210743 3.792486 2.261806 1.096276 16 H 2.273858 3.199058 1.087078 3.076421 3.930971 17 H 3.175466 2.406104 2.391342 3.546545 3.186361 18 H 2.730541 3.175464 2.267724 4.270890 4.526904 19 H 3.525412 3.748064 2.245698 4.875857 5.116074 20 H 3.283637 2.308415 3.635417 4.256339 3.496414 21 H 2.198291 3.162411 3.585807 2.696692 3.293890 6 7 8 9 10 6 C 0.000000 7 C 2.095402 0.000000 8 C 3.515861 3.269003 0.000000 9 O 4.083565 3.810554 1.214859 0.000000 10 O 1.580185 1.459118 3.682133 3.929566 0.000000 11 C 2.166595 2.575916 3.032696 2.896164 1.599133 12 H 3.043720 4.250334 3.382433 4.347143 4.426307 13 H 3.950700 4.333862 2.644744 3.771729 4.940335 14 H 3.614419 3.165779 3.517015 4.684016 4.290392 15 H 2.921767 3.397202 4.310314 5.410892 4.064331 16 H 2.331923 3.911623 3.238863 3.432632 3.187648 17 H 1.066758 2.859816 4.551169 5.122647 2.220259 18 H 3.020339 2.753390 2.655338 2.216737 2.218851 19 H 2.765253 3.424522 4.042024 3.742706 2.143229 20 H 3.114174 1.045967 3.478461 3.876057 2.175586 21 H 4.266962 3.747384 1.103843 2.015540 4.477607 11 12 13 14 15 11 C 0.000000 12 H 4.303561 0.000000 13 H 4.766325 1.768195 0.000000 14 H 4.902013 3.086241 2.470142 0.000000 15 H 4.811848 2.488779 2.975180 1.769037 0.000000 16 H 2.268614 2.863567 3.875129 4.882018 4.368025 17 H 2.975637 3.439479 4.640718 4.180803 3.067206 18 H 1.090460 4.805637 4.886707 5.048889 5.323958 19 H 1.085907 5.053638 5.719595 5.900951 5.621730 20 H 3.093121 5.081257 4.868592 3.577616 4.187210 21 H 4.059866 3.668423 2.404583 3.206356 4.374399 16 17 18 19 20 16 H 0.000000 17 H 2.853302 0.000000 18 H 3.003647 3.940244 0.000000 19 H 2.598329 3.280284 1.815274 0.000000 20 H 4.720430 3.886287 2.916928 3.923713 0.000000 21 H 4.208663 5.270670 3.633756 5.100069 3.810446 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660370 0.473497 0.310907 2 6 0 -0.378817 -0.958521 -0.477737 3 6 0 0.567855 0.177515 1.200692 4 6 0 -2.040394 -0.136444 0.650520 5 6 0 -1.838843 -1.313781 -0.353930 6 6 0 0.611642 -1.290927 0.696983 7 6 0 0.749803 -1.002260 -1.373837 8 6 0 -0.722565 1.760005 -0.431283 9 8 0 0.131889 2.621431 -0.370161 10 8 0 1.765795 -0.952089 -0.327763 11 6 0 1.872976 0.450684 0.432480 12 1 0 -2.140135 -0.456264 1.694629 13 1 0 -2.892943 0.511742 0.420754 14 1 0 -2.408246 -1.205675 -1.287213 15 1 0 -2.045324 -2.314908 0.042215 16 1 0 0.520507 0.442779 2.253846 17 1 0 0.784134 -2.203940 1.221030 18 1 0 1.882340 1.263449 -0.294449 19 1 0 2.795622 0.377830 1.000470 20 1 0 0.965672 -0.620909 -2.323583 21 1 0 -1.610818 1.892546 -1.073085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5415570 1.4918154 1.0121969 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 364.9922486463 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000284 0.000152 0.003282 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.983477893857E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0027 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 -0.000102121 -0.000275374 -0.000045887 2 6 0.000281133 0.000064409 0.000312802 3 6 0.000080248 0.000153301 -0.000077928 4 6 0.000051305 0.000063008 0.000005049 5 6 -0.000043161 0.000070754 -0.000087217 6 6 0.000115886 -0.000174627 0.000051807 7 6 0.000018597 0.000107904 -0.000470581 8 6 -0.000004460 0.000143152 -0.000020233 9 8 0.000062893 -0.000126034 -0.000011315 10 8 -0.000374121 -0.000054041 0.000139317 11 6 0.000038374 0.000089400 0.000061460 12 1 -0.000014153 0.000019081 -0.000017672 13 1 -0.000015186 -0.000021352 0.000002115 14 1 -0.000003682 -0.000031675 0.000005892 15 1 0.000008083 0.000014020 0.000009804 16 1 0.000014932 -0.000051358 0.000027234 17 1 -0.000013500 0.000070722 0.000007842 18 1 -0.000027182 0.000060667 -0.000016174 19 1 0.000000879 -0.000021646 -0.000031438 20 1 -0.000013813 -0.000065026 0.000120652 21 1 -0.000060950 -0.000035286 0.000034471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470581 RMS 0.000117248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320880 RMS 0.000054249 Search for a local minimum. Step number 39 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 DE= -1.75D-06 DEPred=-8.62D-07 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 4.4234D+00 1.1185D-01 Trust test= 2.03D+00 RLast= 3.73D-02 DXMaxT set to 2.63D+00 ITU= 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 1 0 0 Eigenvalues --- 0.00072 0.00502 0.00568 0.00699 0.01364 Eigenvalues --- 0.01505 0.01815 0.02202 0.02633 0.02995 Eigenvalues --- 0.03325 0.03509 0.03811 0.04896 0.05107 Eigenvalues --- 0.05203 0.05561 0.05930 0.06085 0.06295 Eigenvalues --- 0.06752 0.07078 0.07249 0.07689 0.08015 Eigenvalues --- 0.08316 0.09786 0.10245 0.11587 0.12519 Eigenvalues --- 0.13725 0.14142 0.15656 0.16731 0.19006 Eigenvalues --- 0.20854 0.24322 0.25377 0.26453 0.28763 Eigenvalues --- 0.31064 0.33487 0.34205 0.35649 0.36649 Eigenvalues --- 0.36859 0.37159 0.37227 0.37253 0.37644 Eigenvalues --- 0.38411 0.39490 0.41496 0.50020 0.61085 Eigenvalues --- 0.88154 2.82027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-4.82418750D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.48916 -2.25887 0.08250 1.14964 -0.46242 Iteration 1 RMS(Cart)= 0.00226839 RMS(Int)= 0.00001158 Iteration 2 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13484 0.00012 0.00157 0.00047 0.00204 3.13689 R2 2.92014 0.00011 0.00001 0.00006 0.00008 2.92021 R3 2.92256 -0.00002 -0.00017 -0.00002 -0.00018 2.92238 R4 2.80916 -0.00001 -0.00006 -0.00024 -0.00031 2.80885 R5 2.84918 0.00001 -0.00013 0.00003 -0.00010 2.84908 R6 2.97082 -0.00005 -0.00053 0.00013 -0.00040 2.97042 R7 2.72454 -0.00032 -0.00025 -0.00014 -0.00039 2.72416 R8 2.93484 0.00006 0.00001 0.00001 0.00003 2.93487 R9 2.05428 -0.00005 -0.00006 -0.00003 -0.00009 2.05419 R10 2.94922 -0.00002 -0.00012 0.00010 -0.00002 2.94920 R11 2.07216 0.00003 0.00003 0.00002 0.00004 2.07220 R12 2.06990 0.00003 0.00001 0.00002 0.00003 2.06993 R13 2.07605 0.00003 0.00026 -0.00002 0.00025 2.07630 R14 2.07166 0.00001 -0.00019 0.00005 -0.00014 2.07152 R15 2.01588 0.00007 0.00011 0.00005 0.00016 2.01604 R16 6.17752 -0.00004 0.00125 0.00009 0.00134 6.17886 R17 2.75733 -0.00023 -0.00023 0.00023 -0.00001 2.75733 R18 1.97659 0.00008 0.00004 0.00001 0.00005 1.97664 R19 2.29575 0.00007 0.00006 0.00007 0.00013 2.29588 R20 2.08596 0.00007 0.00005 0.00009 0.00014 2.08610 R21 5.47296 0.00003 -0.00502 0.00007 -0.00495 5.46801 R22 3.02192 -0.00007 0.00034 -0.00058 -0.00024 3.02169 R23 2.06067 -0.00007 0.00029 0.00004 0.00033 2.06100 R24 2.05207 0.00001 -0.00011 -0.00001 -0.00011 2.05195 A1 1.54429 -0.00004 -0.00028 -0.00016 -0.00044 1.54385 A2 1.48609 -0.00001 -0.00034 -0.00005 -0.00039 1.48570 A3 2.11393 0.00004 0.00007 -0.00005 0.00002 2.11395 A4 2.10280 -0.00001 -0.00020 -0.00018 -0.00038 2.10241 A5 2.07888 -0.00003 0.00005 0.00036 0.00041 2.07930 A6 1.99722 0.00005 0.00038 -0.00010 0.00029 1.99751 A7 1.57081 -0.00004 -0.00035 -0.00008 -0.00044 1.57037 A8 1.50497 0.00002 -0.00030 0.00000 -0.00031 1.50466 A9 2.04264 -0.00003 -0.00014 -0.00008 -0.00022 2.04242 A10 2.09314 0.00002 0.00010 -0.00016 -0.00006 2.09309 A11 2.50132 0.00009 0.00028 0.00013 0.00041 2.50172 A12 1.53562 -0.00009 0.00012 0.00012 0.00023 1.53585 A13 1.58756 -0.00001 0.00003 0.00017 0.00020 1.58776 A14 2.06745 -0.00001 -0.00019 0.00001 -0.00017 2.06728 A15 2.14857 0.00003 -0.00005 -0.00005 -0.00010 2.14847 A16 1.61176 0.00002 0.00027 0.00006 0.00033 1.61209 A17 1.98809 0.00000 0.00001 -0.00001 0.00000 1.98809 A18 1.99883 -0.00002 0.00000 -0.00003 -0.00003 1.99880 A19 1.98729 -0.00002 -0.00007 -0.00001 -0.00008 1.98721 A20 1.99537 0.00001 -0.00007 -0.00001 -0.00007 1.99529 A21 1.87710 0.00000 -0.00011 0.00000 -0.00011 1.87699 A22 1.57095 0.00002 0.00020 0.00006 0.00026 1.57121 A23 1.99211 0.00000 -0.00039 0.00005 -0.00034 1.99177 A24 2.01223 -0.00002 0.00012 -0.00002 0.00011 2.01234 A25 1.98842 -0.00001 -0.00021 -0.00006 -0.00027 1.98815 A26 2.01752 -0.00001 0.00015 0.00000 0.00016 2.01768 A27 1.87467 0.00001 0.00010 -0.00002 0.00008 1.87475 A28 1.59547 0.00004 0.00044 -0.00003 0.00041 1.59588 A29 2.27828 -0.00002 -0.00016 0.00005 -0.00011 2.27817 A30 2.28429 -0.00002 -0.00015 -0.00013 -0.00029 2.28400 A31 0.97952 0.00005 0.00010 0.00001 0.00012 0.97964 A32 1.66940 -0.00013 0.00016 -0.00013 0.00003 1.66942 A33 2.36720 0.00002 0.00101 0.00005 0.00106 2.36826 A34 1.64873 -0.00005 0.00014 0.00004 0.00017 1.64890 A35 1.61750 0.00000 0.00150 -0.00002 0.00148 1.61898 A36 2.08832 0.00014 -0.00002 0.00009 0.00007 2.08839 A37 0.91956 -0.00006 -0.00006 0.00002 -0.00004 0.91952 A38 2.16411 -0.00005 0.00013 0.00023 0.00035 2.16447 A39 2.01293 0.00005 -0.00009 -0.00002 -0.00011 2.01282 A40 1.87222 0.00002 -0.00563 -0.00157 -0.00719 1.86503 A41 1.87156 0.00003 0.00632 0.00162 0.00795 1.87951 A42 2.10607 0.00000 -0.00004 -0.00021 -0.00024 2.10583 A43 1.47595 -0.00009 0.00234 0.00045 0.00277 1.47873 A44 2.00167 0.00008 -0.00026 0.00012 -0.00014 2.00153 A45 2.07766 -0.00003 -0.00144 -0.00073 -0.00217 2.07549 A46 0.74034 -0.00002 -0.00222 -0.00050 -0.00271 0.73763 A47 2.35468 -0.00002 0.00030 0.00058 0.00087 2.35554 A48 1.91503 -0.00004 -0.00006 0.00002 -0.00004 1.91499 A49 1.82013 0.00004 0.00043 0.00001 0.00044 1.82057 A50 1.97294 -0.00001 -0.00016 0.00010 -0.00005 1.97289 D1 2.31517 0.00000 0.00036 -0.00013 0.00023 2.31540 D2 0.22077 -0.00002 0.00022 0.00002 0.00024 0.22102 D3 -1.27674 0.00007 0.00023 -0.00012 0.00011 -1.27663 D4 0.20743 0.00001 0.00051 0.00003 0.00053 0.20796 D5 -1.88697 -0.00001 0.00037 0.00018 0.00055 -1.88642 D6 2.89870 0.00008 0.00038 0.00004 0.00042 2.89912 D7 -1.81188 -0.00004 0.00026 0.00018 0.00044 -1.81145 D8 2.37691 -0.00007 0.00012 0.00033 0.00045 2.37736 D9 0.87939 0.00003 0.00012 0.00020 0.00032 0.87971 D10 -0.22307 0.00003 -0.00018 -0.00003 -0.00021 -0.22327 D11 -2.47592 0.00000 -0.00005 -0.00010 -0.00015 -2.47607 D12 1.23367 -0.00001 -0.00072 -0.00016 -0.00089 1.23278 D13 -1.01918 -0.00003 -0.00059 -0.00024 -0.00083 -1.02001 D14 -2.40891 0.00002 -0.00010 0.00000 -0.00009 -2.40900 D15 1.62143 -0.00001 0.00003 -0.00007 -0.00003 1.62139 D16 -0.20046 -0.00001 -0.00049 -0.00002 -0.00051 -0.20098 D17 1.84953 -0.00002 -0.00043 0.00000 -0.00042 1.84911 D18 -2.26265 -0.00003 -0.00056 -0.00004 -0.00060 -2.26325 D19 -1.69033 0.00004 0.00001 0.00017 0.00018 -1.69015 D20 0.35966 0.00003 0.00008 0.00019 0.00027 0.35993 D21 2.53067 0.00002 -0.00006 0.00015 0.00009 2.53076 D22 1.93026 0.00003 -0.00051 -0.00012 -0.00063 1.92963 D23 -2.30293 0.00002 -0.00044 -0.00009 -0.00054 -2.30347 D24 -0.13193 0.00002 -0.00058 -0.00013 -0.00071 -0.13264 D25 -0.39035 0.00001 0.00003 -0.00005 -0.00002 -0.39037 D26 -1.89735 0.00000 0.00836 0.00239 0.01076 -1.88660 D27 1.23179 -0.00002 0.00847 0.00213 0.01060 1.24239 D28 1.48591 -0.00003 -0.00026 -0.00002 -0.00028 1.48563 D29 -0.02109 -0.00005 0.00807 0.00243 0.01050 -0.01060 D30 3.10805 -0.00006 0.00818 0.00216 0.01034 3.11839 D31 -2.12763 -0.00002 0.00017 0.00011 0.00028 -2.12735 D32 2.64855 -0.00004 0.00850 0.00255 0.01106 2.65961 D33 -0.50549 -0.00005 0.00862 0.00229 0.01090 -0.49459 D34 -0.20478 -0.00001 -0.00049 -0.00002 -0.00051 -0.20529 D35 1.82666 -0.00001 -0.00071 -0.00005 -0.00076 1.82590 D36 -2.27383 -0.00001 -0.00081 -0.00005 -0.00086 -2.27468 D37 1.29005 0.00000 -0.00105 -0.00006 -0.00111 1.28893 D38 -2.96170 0.00000 -0.00127 -0.00009 -0.00136 -2.96306 D39 -0.77900 0.00000 -0.00137 -0.00009 -0.00146 -0.78046 D40 -2.64017 -0.00002 0.00012 0.00014 0.00026 -2.63991 D41 -0.60874 -0.00001 -0.00010 0.00011 0.00001 -0.60873 D42 1.57396 -0.00001 -0.00020 0.00011 -0.00009 1.57388 D43 -0.21964 0.00002 -0.00022 -0.00002 -0.00024 -0.21988 D44 2.43235 0.00000 0.00002 -0.00028 -0.00026 2.43209 D45 -1.75249 0.00004 0.00037 0.00006 0.00043 -1.75205 D46 0.89950 0.00003 0.00061 -0.00019 0.00042 0.89992 D47 1.82703 -0.00001 -0.00035 -0.00012 -0.00046 1.82657 D48 -1.80416 -0.00002 -0.00011 -0.00037 -0.00048 -1.80464 D49 -0.36958 0.00001 0.00009 -0.00003 0.00006 -0.36952 D50 1.22904 0.00005 0.00016 0.00010 0.00026 1.22930 D51 -1.28943 -0.00004 -0.00170 0.00007 -0.00163 -1.29106 D52 1.95581 0.00004 -0.00059 -0.00018 -0.00078 1.95503 D53 -2.72876 0.00007 -0.00053 -0.00005 -0.00058 -2.72934 D54 1.03595 -0.00002 -0.00238 -0.00009 -0.00247 1.03348 D55 -1.84839 0.00003 0.00036 -0.00010 0.00027 -1.84812 D56 -0.24977 0.00007 0.00043 0.00004 0.00046 -0.24931 D57 -2.76824 -0.00002 -0.00143 0.00000 -0.00142 -2.76967 D58 0.23560 -0.00002 0.00035 0.00006 0.00041 0.23601 D59 -2.41363 0.00000 0.00011 0.00023 0.00034 -2.41329 D60 2.42491 -0.00002 0.00011 0.00019 0.00030 2.42521 D61 -0.22432 0.00000 -0.00013 0.00036 0.00023 -0.22409 D62 0.22007 0.00002 0.00066 0.00005 0.00071 0.22079 D63 -1.81467 0.00001 0.00104 -0.00001 0.00102 -1.81364 D64 2.28447 0.00001 0.00095 0.00007 0.00101 2.28549 D65 -1.83060 0.00001 0.00052 0.00004 0.00056 -1.83005 D66 2.41784 0.00000 0.00090 -0.00003 0.00087 2.41871 D67 0.23380 0.00000 0.00081 0.00005 0.00086 0.23466 D68 2.28519 0.00002 0.00079 0.00005 0.00084 2.28603 D69 0.25045 0.00000 0.00117 -0.00002 0.00115 0.25160 D70 -1.93359 0.00000 0.00108 0.00006 0.00114 -1.93245 D71 0.46839 0.00003 0.00021 0.00018 0.00038 0.46877 D72 2.56189 -0.00003 0.00433 0.00156 0.00589 2.56778 D73 -1.43538 0.00000 0.00474 0.00134 0.00607 -1.42931 D74 -1.16896 0.00016 0.00010 0.00035 0.00046 -1.16850 D75 0.92455 0.00010 0.00423 0.00174 0.00597 0.93051 D76 -3.07273 0.00013 0.00464 0.00151 0.00615 -3.06658 D77 3.01934 0.00003 -0.00006 0.00026 0.00020 3.01954 D78 -1.17034 -0.00004 0.00407 0.00164 0.00571 -1.16463 D79 1.11557 -0.00001 0.00447 0.00142 0.00589 1.12146 D80 -1.21998 -0.00006 -0.00019 -0.00029 -0.00047 -1.22045 D81 -0.23648 -0.00002 -0.00007 -0.00027 -0.00034 -0.23683 D82 1.43281 -0.00003 0.00174 -0.00026 0.00148 1.43429 D83 0.40303 -0.00010 -0.00666 -0.00205 -0.00872 0.39431 D84 -0.57822 -0.00004 -0.00317 -0.00111 -0.00427 -0.58250 D85 -2.72548 -0.00009 -0.00678 -0.00178 -0.00856 -2.73404 D86 0.73251 0.00007 0.00727 0.00221 0.00947 0.74199 D87 2.26787 0.00004 0.00746 0.00276 0.01022 2.27809 D88 -2.71976 0.00002 0.00373 0.00147 0.00521 -2.71456 D89 -0.01573 -0.00001 -0.00222 -0.00041 -0.00261 -0.01835 D90 -0.81397 0.00002 0.00029 0.00012 0.00042 -0.81355 D91 -2.93202 0.00003 0.00026 -0.00001 0.00025 -2.93176 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.016457 0.001800 NO RMS Displacement 0.002268 0.001200 NO Predicted change in Energy=-4.837477D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.756408 -0.332979 -0.260810 2 6 0 -4.202915 0.441180 1.099271 3 6 0 -4.053843 0.748860 -1.111698 4 6 0 -6.163850 -0.076776 0.326554 5 6 0 -5.579608 0.354948 1.707824 6 6 0 -3.840940 1.636490 0.144802 7 6 0 -2.797582 0.318995 1.396270 8 6 0 -4.445134 -1.764870 -0.510062 9 8 0 -3.669038 -2.153693 -1.360088 10 8 0 -2.343527 1.152460 0.288033 11 6 0 -2.535836 0.501162 -1.159604 12 1 0 -6.721913 0.715722 -0.186241 13 1 0 -6.808062 -0.961792 0.365931 14 1 0 -5.677181 -0.409300 2.491161 15 1 0 -5.971373 1.294211 2.115213 16 1 0 -4.550254 1.103104 -2.011547 17 1 0 -3.946096 2.689284 0.281632 18 1 0 -2.181941 -0.530407 -1.149007 19 1 0 -1.959481 1.141368 -1.820674 20 1 0 -2.173587 -0.434284 1.766818 21 1 0 -4.964738 -2.482624 0.148324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.659969 0.000000 3 C 1.545310 2.237247 0.000000 4 C 1.546456 2.170400 2.683724 0.000000 5 C 2.241968 1.507666 3.229990 1.560651 0.000000 6 C 2.209392 1.571879 1.553064 2.892097 2.666151 7 C 2.647259 1.441561 2.837759 3.554249 2.799648 8 C 1.486382 2.741401 2.614175 2.550210 3.271036 9 O 2.388680 3.614809 2.938467 3.658201 4.399506 10 O 2.886131 2.149732 2.246624 4.013399 3.622714 11 C 2.536644 2.808072 1.538829 3.962974 4.184265 12 H 2.229023 2.841349 2.824211 1.096561 2.241094 13 H 2.235507 3.048427 3.563066 1.095360 2.245791 14 H 2.902928 2.198666 4.117907 2.243422 1.098732 15 H 3.125599 2.210710 3.793057 2.261847 1.096203 16 H 2.273745 3.199371 1.087033 3.076121 3.931034 17 H 3.175677 2.405922 2.391281 3.545636 3.186144 18 H 2.730523 3.175386 2.267583 4.270675 4.526531 19 H 3.525575 3.748245 2.245676 4.875570 5.116061 20 H 3.285195 2.308729 3.636075 4.257273 3.496763 21 H 2.198128 3.167539 3.586066 2.694019 3.295742 6 7 8 9 10 6 C 0.000000 7 C 2.095366 0.000000 8 C 3.516127 3.269713 0.000000 9 O 4.081634 3.804094 1.214929 0.000000 10 O 1.580204 1.459115 3.683004 3.924785 0.000000 11 C 2.166504 2.575691 3.033517 2.893544 1.599008 12 H 3.042600 4.249954 3.382591 4.351036 4.425601 13 H 3.950162 4.334278 2.644944 3.775348 4.940466 14 H 3.614200 3.165642 3.516084 4.680563 4.290234 15 H 2.922057 3.397186 4.310389 5.409853 4.064473 16 H 2.331837 3.911508 3.238948 3.436229 3.187499 17 H 1.066844 2.860029 4.551407 5.121175 2.220382 18 H 3.020209 2.752986 2.655973 2.211577 2.218837 19 H 2.765525 3.424535 4.042573 3.740609 2.143423 20 H 3.114339 1.045995 3.480598 3.869145 2.175647 21 H 4.269664 3.755396 1.103916 2.015525 4.483759 11 12 13 14 15 11 C 0.000000 12 H 4.303105 0.000000 13 H 4.766488 1.768154 0.000000 14 H 4.901538 3.086361 2.469968 0.000000 15 H 4.812096 2.488906 2.974825 1.769135 0.000000 16 H 2.268485 2.863199 3.874777 4.881773 4.368781 17 H 2.975546 3.437880 4.639861 4.180897 3.067571 18 H 1.090636 4.805321 4.886935 5.047989 5.323923 19 H 1.085847 5.053049 5.719551 5.900660 5.622263 20 H 3.093578 5.081754 4.870227 3.577774 4.187153 21 H 4.063646 3.664562 2.399610 3.208602 4.375665 16 17 18 19 20 16 H 0.000000 17 H 2.853006 0.000000 18 H 3.003538 3.940226 0.000000 19 H 2.598076 3.280606 1.815339 0.000000 20 H 4.721032 3.886417 2.917421 3.924107 0.000000 21 H 4.206457 5.272953 3.638431 5.103121 3.821746 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658814 0.476838 0.312475 2 6 0 -0.383210 -0.955952 -0.479139 3 6 0 0.567904 0.173206 1.201831 4 6 0 -2.041251 -0.128188 0.650613 5 6 0 -1.844971 -1.304173 -0.356444 6 6 0 0.604837 -1.294558 0.695558 7 6 0 0.745500 -1.002875 -1.374634 8 6 0 -0.715269 1.764772 -0.427370 9 8 0 0.147876 2.618062 -0.373237 10 8 0 1.761198 -0.959518 -0.327976 11 6 0 1.874637 0.441321 0.434656 12 1 0 -2.142371 -0.449959 1.694014 13 1 0 -2.891116 0.524090 0.422410 14 1 0 -2.413423 -1.190779 -1.289833 15 1 0 -2.056640 -2.305176 0.037067 16 1 0 0.521557 0.436732 2.255419 17 1 0 0.772720 -2.209231 1.218383 18 1 0 1.887832 1.255394 -0.291015 19 1 0 2.796634 0.363654 1.002946 20 1 0 0.964079 -0.622086 -2.324017 21 1 0 -1.608054 1.906660 -1.060958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5411859 1.4924214 1.0126901 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 365.0017004536 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000459 0.000130 0.002457 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.983460953783E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0027 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 -0.000031649 -0.000184314 -0.000012100 2 6 0.000240110 -0.000078131 0.000218709 3 6 0.000044625 0.000110726 0.000009992 4 6 0.000040995 0.000073122 0.000008635 5 6 -0.000018877 -0.000009736 -0.000065926 6 6 0.000122847 -0.000088535 0.000009925 7 6 -0.000024406 0.000110582 -0.000383112 8 6 0.000011579 0.000156751 -0.000001398 9 8 0.000021578 -0.000119157 0.000002142 10 8 -0.000323046 -0.000001640 0.000079933 11 6 0.000034555 -0.000004513 0.000040567 12 1 -0.000011423 0.000016836 -0.000011977 13 1 -0.000013198 -0.000020216 0.000006455 14 1 -0.000010352 0.000010393 -0.000018497 15 1 -0.000002765 0.000038797 0.000015822 16 1 -0.000003519 -0.000041582 0.000009692 17 1 -0.000001498 0.000039712 0.000007338 18 1 -0.000019666 0.000076476 -0.000005867 19 1 0.000019267 0.000013543 -0.000014484 20 1 -0.000046221 -0.000063827 0.000086183 21 1 -0.000028937 -0.000035286 0.000017969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383112 RMS 0.000092464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320107 RMS 0.000045721 Search for a local minimum. Step number 40 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -1.69D-06 DEPred=-4.84D-07 R= 3.50D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 4.4234D+00 1.1631D-01 Trust test= 3.50D+00 RLast= 3.88D-02 DXMaxT set to 2.63D+00 ITU= 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 1 0 0 Eigenvalues --- 0.00060 0.00495 0.00571 0.00696 0.01356 Eigenvalues --- 0.01496 0.01738 0.02188 0.02645 0.02998 Eigenvalues --- 0.03239 0.03488 0.03809 0.04894 0.05111 Eigenvalues --- 0.05162 0.05519 0.05867 0.05976 0.06208 Eigenvalues --- 0.06569 0.07036 0.07246 0.07616 0.07982 Eigenvalues --- 0.08546 0.09404 0.10322 0.11572 0.12361 Eigenvalues --- 0.13406 0.14126 0.15337 0.16897 0.18671 Eigenvalues --- 0.20570 0.24428 0.25216 0.26606 0.28479 Eigenvalues --- 0.31121 0.33235 0.34363 0.35617 0.36353 Eigenvalues --- 0.36781 0.37186 0.37228 0.37245 0.37656 Eigenvalues --- 0.37959 0.39524 0.41518 0.48907 0.59125 Eigenvalues --- 0.86919 2.53163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-3.94690747D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.38907 -1.71180 -0.61220 1.39117 -0.45623 Iteration 1 RMS(Cart)= 0.00184142 RMS(Int)= 0.00000759 Iteration 2 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13689 0.00006 0.00174 0.00000 0.00174 3.13863 R2 2.92021 0.00006 0.00022 -0.00013 0.00009 2.92030 R3 2.92238 -0.00001 -0.00017 0.00005 -0.00012 2.92226 R4 2.80885 -0.00001 -0.00035 -0.00006 -0.00041 2.80844 R5 2.84908 0.00001 -0.00008 -0.00001 -0.00008 2.84899 R6 2.97042 -0.00001 -0.00029 0.00009 -0.00020 2.97022 R7 2.72416 -0.00032 -0.00051 -0.00002 -0.00053 2.72363 R8 2.93487 0.00002 -0.00007 -0.00003 -0.00009 2.93477 R9 2.05419 -0.00002 -0.00016 0.00009 -0.00007 2.05412 R10 2.94920 -0.00004 -0.00010 -0.00016 -0.00025 2.94895 R11 2.07220 0.00002 0.00010 0.00001 0.00010 2.07230 R12 2.06993 0.00002 0.00010 0.00000 0.00010 2.07003 R13 2.07630 -0.00002 0.00014 -0.00006 0.00008 2.07639 R14 2.07152 0.00004 -0.00001 0.00006 0.00005 2.07157 R15 2.01604 0.00004 0.00029 -0.00006 0.00023 2.01627 R16 6.17886 -0.00007 -0.00048 -0.00014 -0.00062 6.17824 R17 2.75733 -0.00016 -0.00031 -0.00015 -0.00046 2.75686 R18 1.97664 0.00005 0.00022 -0.00002 0.00020 1.97685 R19 2.29588 0.00004 0.00013 -0.00006 0.00007 2.29595 R20 2.08610 0.00005 0.00029 -0.00002 0.00027 2.08637 R21 5.46801 0.00003 -0.00111 -0.00052 -0.00163 5.46638 R22 3.02169 -0.00006 -0.00040 0.00032 -0.00008 3.02161 R23 2.06100 -0.00008 0.00003 -0.00003 0.00000 2.06100 R24 2.05195 0.00003 -0.00003 0.00008 0.00005 2.05200 A1 1.54385 -0.00003 -0.00044 0.00006 -0.00038 1.54348 A2 1.48570 -0.00001 -0.00036 -0.00007 -0.00043 1.48527 A3 2.11395 0.00003 -0.00043 -0.00011 -0.00055 2.11340 A4 2.10241 -0.00002 -0.00074 -0.00016 -0.00091 2.10151 A5 2.07930 -0.00002 0.00080 0.00002 0.00081 2.08011 A6 1.99751 0.00004 0.00040 0.00017 0.00057 1.99808 A7 1.57037 -0.00003 -0.00037 -0.00001 -0.00038 1.56999 A8 1.50466 0.00003 -0.00022 -0.00008 -0.00029 1.50437 A9 2.04242 -0.00002 -0.00054 0.00001 -0.00053 2.04189 A10 2.09309 0.00002 -0.00043 -0.00007 -0.00051 2.09258 A11 2.50172 0.00007 0.00086 0.00010 0.00096 2.50269 A12 1.53585 -0.00009 0.00012 -0.00004 0.00008 1.53592 A13 1.58776 0.00002 0.00022 0.00000 0.00022 1.58798 A14 2.06728 -0.00002 -0.00042 -0.00018 -0.00061 2.06667 A15 2.14847 0.00002 0.00022 0.00005 0.00028 2.14875 A16 1.61209 0.00001 0.00032 0.00002 0.00035 1.61244 A17 1.98809 0.00000 -0.00004 0.00001 -0.00002 1.98807 A18 1.99880 -0.00001 -0.00001 0.00002 0.00001 1.99881 A19 1.98721 -0.00001 -0.00004 -0.00002 -0.00006 1.98715 A20 1.99529 0.00000 -0.00010 -0.00006 -0.00016 1.99514 A21 1.87699 0.00000 -0.00009 0.00001 -0.00008 1.87690 A22 1.57121 0.00002 0.00021 0.00000 0.00021 1.57142 A23 1.99177 0.00001 -0.00017 0.00012 -0.00004 1.99172 A24 2.01234 -0.00002 -0.00002 -0.00006 -0.00008 2.01226 A25 1.98815 0.00000 -0.00034 0.00005 -0.00029 1.98785 A26 2.01768 -0.00001 0.00020 -0.00006 0.00015 2.01783 A27 1.87475 0.00001 0.00010 -0.00004 0.00006 1.87481 A28 1.59588 0.00000 0.00035 0.00000 0.00035 1.59623 A29 2.27817 -0.00001 -0.00002 -0.00004 -0.00006 2.27811 A30 2.28400 -0.00001 -0.00029 0.00001 -0.00028 2.28372 A31 0.97964 0.00004 0.00036 -0.00003 0.00033 0.97997 A32 1.66942 -0.00010 0.00013 0.00001 0.00014 1.66957 A33 2.36826 0.00000 0.00056 -0.00071 -0.00015 2.36811 A34 1.64890 -0.00003 0.00054 0.00019 0.00072 1.64962 A35 1.61898 -0.00002 0.00102 -0.00093 0.00009 1.61906 A36 2.08839 0.00012 0.00065 0.00018 0.00083 2.08922 A37 0.91952 -0.00006 0.00023 0.00004 0.00027 0.91979 A38 2.16447 -0.00003 0.00063 0.00005 0.00069 2.16516 A39 2.01282 0.00004 -0.00037 0.00011 -0.00026 2.01256 A40 1.86503 0.00003 -0.00458 -0.00095 -0.00554 1.85949 A41 1.87951 0.00002 0.00479 0.00121 0.00600 1.88551 A42 2.10583 -0.00002 -0.00027 -0.00016 -0.00044 2.10539 A43 1.47873 -0.00008 0.00130 0.00035 0.00165 1.48038 A44 2.00153 0.00006 -0.00014 -0.00013 -0.00027 2.00126 A45 2.07549 -0.00002 -0.00203 -0.00041 -0.00244 2.07305 A46 0.73763 0.00001 -0.00196 -0.00017 -0.00212 0.73550 A47 2.35554 0.00001 0.00073 0.00056 0.00129 2.35684 A48 1.91499 -0.00003 -0.00008 0.00000 -0.00008 1.91491 A49 1.82057 0.00000 0.00067 -0.00026 0.00041 1.82098 A50 1.97289 0.00000 -0.00016 0.00002 -0.00013 1.97276 D1 2.31540 0.00000 -0.00024 -0.00003 -0.00028 2.31512 D2 0.22102 -0.00002 0.00015 0.00003 0.00019 0.22120 D3 -1.27663 0.00006 0.00007 0.00012 0.00020 -1.27643 D4 0.20796 0.00001 0.00042 0.00013 0.00055 0.20852 D5 -1.88642 -0.00001 0.00082 0.00020 0.00102 -1.88540 D6 2.89912 0.00007 0.00074 0.00029 0.00103 2.90015 D7 -1.81145 -0.00003 0.00026 -0.00001 0.00025 -1.81119 D8 2.37736 -0.00006 0.00066 0.00006 0.00072 2.37808 D9 0.87971 0.00003 0.00058 0.00015 0.00073 0.88044 D10 -0.22327 0.00003 -0.00014 -0.00004 -0.00018 -0.22345 D11 -2.47607 0.00000 -0.00037 -0.00002 -0.00039 -2.47646 D12 1.23278 0.00000 -0.00075 -0.00007 -0.00081 1.23197 D13 -1.02001 -0.00003 -0.00098 -0.00005 -0.00103 -1.02104 D14 -2.40900 0.00002 0.00039 0.00005 0.00044 -2.40856 D15 1.62139 -0.00001 0.00016 0.00007 0.00022 1.62162 D16 -0.20098 -0.00001 -0.00041 -0.00014 -0.00055 -0.20153 D17 1.84911 -0.00002 -0.00030 -0.00014 -0.00044 1.84867 D18 -2.26325 -0.00002 -0.00047 -0.00009 -0.00056 -2.26382 D19 -1.69015 0.00003 0.00022 -0.00019 0.00002 -1.69013 D20 0.35993 0.00002 0.00032 -0.00019 0.00013 0.36007 D21 2.53076 0.00002 0.00016 -0.00015 0.00001 2.53077 D22 1.92963 0.00003 -0.00100 -0.00027 -0.00126 1.92837 D23 -2.30347 0.00002 -0.00089 -0.00027 -0.00115 -2.30462 D24 -0.13264 0.00002 -0.00106 -0.00022 -0.00128 -0.13392 D25 -0.39037 0.00001 -0.00019 -0.00004 -0.00024 -0.39060 D26 -1.88660 0.00000 0.00685 0.00135 0.00820 -1.87839 D27 1.24239 -0.00002 0.00653 0.00150 0.00803 1.25042 D28 1.48563 -0.00002 -0.00050 -0.00003 -0.00053 1.48510 D29 -0.01060 -0.00004 0.00654 0.00136 0.00791 -0.00269 D30 3.11839 -0.00005 0.00622 0.00152 0.00774 3.12613 D31 -2.12735 -0.00002 0.00024 -0.00001 0.00024 -2.12711 D32 2.65961 -0.00003 0.00729 0.00138 0.00867 2.66828 D33 -0.49459 -0.00005 0.00697 0.00154 0.00850 -0.48608 D34 -0.20529 -0.00001 -0.00041 -0.00014 -0.00055 -0.20583 D35 1.82590 0.00000 -0.00072 -0.00006 -0.00078 1.82512 D36 -2.27468 -0.00001 -0.00075 -0.00006 -0.00081 -2.27549 D37 1.28893 0.00000 -0.00085 -0.00024 -0.00108 1.28785 D38 -2.96306 0.00001 -0.00116 -0.00015 -0.00132 -2.96438 D39 -0.78046 0.00001 -0.00119 -0.00015 -0.00134 -0.78180 D40 -2.63991 -0.00003 0.00026 -0.00031 -0.00005 -2.63997 D41 -0.60873 -0.00002 -0.00006 -0.00023 -0.00029 -0.60901 D42 1.57388 -0.00002 -0.00008 -0.00023 -0.00031 1.57356 D43 -0.21988 0.00002 -0.00017 -0.00002 -0.00020 -0.22008 D44 2.43209 0.00000 -0.00016 -0.00008 -0.00024 2.43185 D45 -1.75205 0.00004 0.00034 0.00003 0.00036 -1.75169 D46 0.89992 0.00002 0.00035 -0.00003 0.00032 0.90025 D47 1.82657 0.00001 -0.00072 0.00000 -0.00072 1.82585 D48 -1.80464 -0.00001 -0.00071 -0.00006 -0.00076 -1.80540 D49 -0.36952 0.00001 -0.00017 -0.00008 -0.00026 -0.36978 D50 1.22930 0.00004 0.00041 0.00013 0.00055 1.22984 D51 -1.29106 -0.00003 -0.00212 0.00085 -0.00127 -1.29234 D52 1.95503 0.00003 -0.00070 0.00012 -0.00059 1.95445 D53 -2.72934 0.00007 -0.00012 0.00034 0.00022 -2.72912 D54 1.03348 0.00000 -0.00265 0.00105 -0.00160 1.03188 D55 -1.84812 0.00002 -0.00004 0.00003 -0.00001 -1.84813 D56 -0.24931 0.00005 0.00055 0.00024 0.00079 -0.24851 D57 -2.76967 -0.00002 -0.00199 0.00096 -0.00103 -2.77069 D58 0.23601 -0.00002 0.00030 0.00004 0.00034 0.23634 D59 -2.41329 0.00000 0.00017 0.00011 0.00028 -2.41301 D60 2.42521 -0.00003 0.00004 -0.00018 -0.00014 2.42507 D61 -0.22409 0.00000 -0.00010 -0.00010 -0.00019 -0.22428 D62 0.22079 0.00002 0.00058 0.00015 0.00073 0.22152 D63 -1.81364 0.00000 0.00073 0.00001 0.00074 -1.81290 D64 2.28549 0.00000 0.00072 0.00007 0.00079 2.28628 D65 -1.83005 0.00001 0.00046 0.00013 0.00059 -1.82946 D66 2.41871 -0.00001 0.00062 -0.00002 0.00060 2.41931 D67 0.23466 0.00000 0.00061 0.00004 0.00065 0.23531 D68 2.28603 0.00002 0.00071 0.00017 0.00088 2.28691 D69 0.25160 0.00000 0.00087 0.00002 0.00089 0.25249 D70 -1.93245 0.00000 0.00086 0.00009 0.00095 -1.93151 D71 0.46877 0.00003 0.00062 0.00010 0.00073 0.46950 D72 2.56778 -0.00001 0.00467 0.00082 0.00549 2.57327 D73 -1.42931 0.00000 0.00440 0.00080 0.00520 -1.42411 D74 -1.16850 0.00013 0.00081 0.00021 0.00103 -1.16747 D75 0.93051 0.00009 0.00486 0.00093 0.00579 0.93631 D76 -3.06658 0.00010 0.00459 0.00091 0.00550 -3.06108 D77 3.01954 0.00001 -0.00002 0.00012 0.00010 3.01964 D78 -1.16463 -0.00003 0.00403 0.00084 0.00487 -1.15976 D79 1.12146 -0.00002 0.00376 0.00082 0.00458 1.12604 D80 -1.22045 -0.00006 -0.00085 -0.00007 -0.00092 -1.22137 D81 -0.23683 -0.00002 -0.00045 -0.00009 -0.00054 -0.23737 D82 1.43429 -0.00005 0.00113 -0.00104 0.00009 1.43438 D83 0.39431 -0.00009 -0.00581 -0.00117 -0.00697 0.38734 D84 -0.58250 -0.00003 -0.00322 -0.00064 -0.00384 -0.58634 D85 -2.73404 -0.00008 -0.00547 -0.00133 -0.00679 -2.74084 D86 0.74199 0.00004 0.00664 0.00129 0.00793 0.74991 D87 2.27809 0.00003 0.00764 0.00165 0.00929 2.28737 D88 -2.71456 0.00001 0.00361 0.00067 0.00427 -2.71028 D89 -0.01835 0.00001 -0.00163 -0.00031 -0.00195 -0.02029 D90 -0.81355 0.00001 0.00056 -0.00014 0.00042 -0.81313 D91 -2.93176 0.00003 0.00040 -0.00001 0.00038 -2.93138 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.012369 0.001800 NO RMS Displacement 0.001841 0.001200 NO Predicted change in Energy=-3.081736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.756476 -0.333551 -0.261116 2 6 0 -4.202377 0.441016 1.099612 3 6 0 -4.054103 0.748735 -1.111676 4 6 0 -6.163497 -0.076166 0.326566 5 6 0 -5.579127 0.354660 1.707910 6 6 0 -3.841299 1.636239 0.144869 7 6 0 -2.797071 0.318799 1.395364 8 6 0 -4.445267 -1.765382 -0.509499 9 8 0 -3.663071 -2.155128 -1.353543 10 8 0 -2.343862 1.153001 0.287661 11 6 0 -2.536053 0.501938 -1.160051 12 1 0 -6.720948 0.716980 -0.186012 13 1 0 -6.808599 -0.960604 0.365818 14 1 0 -5.676948 -0.410217 2.490663 15 1 0 -5.970630 1.293763 2.115992 16 1 0 -4.550957 1.102572 -2.011395 17 1 0 -3.946955 2.689118 0.281608 18 1 0 -2.181780 -0.529501 -1.149600 19 1 0 -1.960107 1.142258 -1.821408 20 1 0 -2.172979 -0.434439 1.766135 21 1 0 -4.971197 -2.483032 0.144203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.660892 0.000000 3 C 1.545356 2.237515 0.000000 4 C 1.546391 2.170500 2.683011 0.000000 5 C 2.242197 1.507622 3.229715 1.560516 0.000000 6 C 2.209625 1.571772 1.553015 2.891011 2.665630 7 C 2.647405 1.441280 2.837292 3.554033 2.799786 8 C 1.486165 2.741610 2.614654 2.550445 3.270645 9 O 2.388948 3.612310 2.940039 3.660189 4.398045 10 O 2.886469 2.149480 2.246442 4.012727 3.622346 11 C 2.537007 2.808278 1.538741 3.962649 4.184159 12 H 2.228992 2.841160 2.823106 1.096616 2.240975 13 H 2.235497 3.048834 3.562594 1.095412 2.245603 14 H 2.902660 2.198632 4.117481 2.243131 1.098776 15 H 3.126174 2.210639 3.793149 2.261846 1.096230 16 H 2.273359 3.199614 1.086995 3.075023 3.930614 17 H 3.175910 2.405896 2.391194 3.544274 3.185595 18 H 2.730725 3.175480 2.267360 4.270673 4.526485 19 H 3.525933 3.748582 2.245751 4.875124 5.116023 20 H 3.285480 2.308490 3.635977 4.257341 3.496843 21 H 2.197875 3.170796 3.586448 2.692182 3.296552 6 7 8 9 10 6 C 0.000000 7 C 2.095184 0.000000 8 C 3.516248 3.269383 0.000000 9 O 4.080621 3.798258 1.214966 0.000000 10 O 1.579945 1.458869 3.683522 3.921427 0.000000 11 C 2.166361 2.575232 3.034643 2.892682 1.598966 12 H 3.040871 4.249248 3.383119 4.354624 4.424179 13 H 3.949339 4.334650 2.645597 3.778549 4.940376 14 H 3.613909 3.166202 3.514894 4.677428 4.290260 15 H 2.921758 3.397254 4.310256 5.409007 4.063995 16 H 2.331928 3.911064 3.239139 3.440018 3.187392 17 H 1.066966 2.860262 4.551565 5.120648 2.220270 18 H 3.019948 2.752279 2.657161 2.208728 2.218740 19 H 2.765708 3.424356 4.043698 3.740554 2.143724 20 H 3.114402 1.046102 3.480404 3.861805 2.176018 21 H 4.271423 3.760649 1.104060 2.015429 4.488230 11 12 13 14 15 11 C 0.000000 12 H 4.302132 0.000000 13 H 4.766755 1.768188 0.000000 14 H 4.901527 3.086276 2.469519 0.000000 15 H 4.812044 2.488951 2.974470 1.769230 0.000000 16 H 2.268344 2.861741 3.873600 4.881077 4.368907 17 H 2.975363 3.435555 4.638596 4.180751 3.067123 18 H 1.090636 4.804817 4.887719 5.047964 5.323887 19 H 1.085871 5.051830 5.719602 5.900766 5.622310 20 H 3.093734 5.081404 4.871007 3.578173 4.187032 21 H 4.067068 3.662069 2.396445 3.209443 4.376186 16 17 18 19 20 16 H 0.000000 17 H 2.853035 0.000000 18 H 3.003224 3.940014 0.000000 19 H 2.598110 3.280703 1.815280 0.000000 20 H 4.720902 3.886826 2.917298 3.924506 0.000000 21 H 4.204730 5.274380 3.642945 5.106173 3.828501 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657810 0.478999 0.314037 2 6 0 -0.386007 -0.953716 -0.480955 3 6 0 0.567848 0.169387 1.202872 4 6 0 -2.041422 -0.123715 0.651198 5 6 0 -1.848797 -1.297591 -0.358813 6 6 0 0.600287 -1.297393 0.693600 7 6 0 0.742939 -1.001399 -1.375660 8 6 0 -0.710771 1.767991 -0.423784 9 8 0 0.158133 2.615816 -0.375401 10 8 0 1.758037 -0.964086 -0.328529 11 6 0 1.875827 0.434743 0.437039 12 1 0 -2.142833 -0.447904 1.693879 13 1 0 -2.889938 0.531135 0.425099 14 1 0 -2.417120 -1.179792 -1.291787 15 1 0 -2.063477 -2.299042 0.031992 16 1 0 0.521721 0.431166 2.256866 17 1 0 0.765061 -2.213631 1.214920 18 1 0 1.891864 1.250225 -0.286990 19 1 0 2.797348 0.353277 1.005615 20 1 0 0.962675 -0.619525 -2.324457 21 1 0 -1.607231 1.916427 -1.050900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5409612 1.4927999 1.0131796 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 365.0140618898 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000584 0.000073 0.001567 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.983448645731E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0027 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 0.000037735 -0.000034307 0.000048938 2 6 0.000060418 -0.000139618 0.000066170 3 6 -0.000018815 0.000014116 0.000007655 4 6 -0.000024422 0.000016931 -0.000036883 5 6 0.000014403 -0.000019140 0.000009784 6 6 0.000044395 0.000059289 -0.000021195 7 6 0.000006806 0.000034173 -0.000127800 8 6 -0.000034100 0.000094541 0.000028572 9 8 0.000016509 -0.000066345 -0.000008617 10 8 -0.000109749 0.000006004 0.000002933 11 6 0.000054696 -0.000024501 -0.000010047 12 1 -0.000002149 -0.000001030 -0.000005829 13 1 -0.000002578 -0.000009415 -0.000003077 14 1 -0.000004183 0.000028784 -0.000010774 15 1 -0.000002581 0.000027120 0.000012371 16 1 -0.000009098 0.000001220 -0.000005558 17 1 0.000000958 -0.000007910 0.000006545 18 1 -0.000003521 0.000021774 0.000001643 19 1 0.000005536 0.000026232 0.000020252 20 1 -0.000032880 -0.000013839 0.000027097 21 1 0.000002618 -0.000014081 -0.000002180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139618 RMS 0.000039245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086200 RMS 0.000014729 Search for a local minimum. Step number 41 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -1.23D-06 DEPred=-3.08D-07 R= 3.99D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 4.4234D+00 9.3881D-02 Trust test= 3.99D+00 RLast= 3.13D-02 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 1 0 ITU= 0 Eigenvalues --- 0.00059 0.00523 0.00589 0.00682 0.01310 Eigenvalues --- 0.01461 0.01728 0.02138 0.02647 0.02988 Eigenvalues --- 0.03167 0.03487 0.03797 0.04380 0.04977 Eigenvalues --- 0.05111 0.05408 0.05671 0.05921 0.06148 Eigenvalues --- 0.06450 0.06950 0.07220 0.07600 0.08025 Eigenvalues --- 0.08505 0.09174 0.10270 0.11575 0.12679 Eigenvalues --- 0.13560 0.14231 0.15447 0.16892 0.18412 Eigenvalues --- 0.20754 0.24205 0.25213 0.26700 0.28882 Eigenvalues --- 0.31123 0.32277 0.34384 0.35638 0.36402 Eigenvalues --- 0.36756 0.37208 0.37231 0.37242 0.37672 Eigenvalues --- 0.37798 0.39476 0.40345 0.46329 0.54203 Eigenvalues --- 0.86562 2.33357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-7.21912885D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31486 -0.16452 -0.55601 0.56166 -0.15599 Iteration 1 RMS(Cart)= 0.00048259 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13863 0.00000 0.00037 -0.00015 0.00022 3.13885 R2 2.92030 0.00001 0.00005 0.00003 0.00008 2.92038 R3 2.92226 0.00000 -0.00002 0.00002 -0.00001 2.92225 R4 2.80844 -0.00001 -0.00017 -0.00001 -0.00017 2.80827 R5 2.84899 0.00000 0.00001 -0.00003 -0.00003 2.84896 R6 2.97022 0.00004 0.00005 0.00011 0.00015 2.97037 R7 2.72363 -0.00009 -0.00016 -0.00002 -0.00017 2.72345 R8 2.93477 0.00000 -0.00005 0.00005 0.00000 2.93477 R9 2.05412 0.00001 -0.00004 0.00002 -0.00002 2.05411 R10 2.94895 0.00002 -0.00006 0.00011 0.00005 2.94900 R11 2.07230 0.00000 0.00004 -0.00002 0.00002 2.07232 R12 2.07003 0.00001 0.00004 0.00000 0.00004 2.07007 R13 2.07639 -0.00003 -0.00002 -0.00005 -0.00007 2.07632 R14 2.07157 0.00003 0.00007 0.00003 0.00009 2.07167 R15 2.01627 -0.00001 0.00009 -0.00006 0.00003 2.01630 R16 6.17824 -0.00004 -0.00056 -0.00032 -0.00088 6.17736 R17 2.75686 -0.00004 -0.00022 0.00011 -0.00011 2.75675 R18 1.97685 0.00000 0.00009 -0.00003 0.00006 1.97691 R19 2.29595 0.00005 0.00000 0.00006 0.00006 2.29601 R20 2.08637 0.00001 0.00012 -0.00001 0.00012 2.08649 R21 5.46638 0.00003 0.00084 -0.00023 0.00061 5.46699 R22 3.02161 -0.00002 -0.00017 0.00001 -0.00016 3.02145 R23 2.06100 -0.00002 -0.00009 0.00004 -0.00005 2.06095 R24 2.05200 0.00001 0.00004 -0.00002 0.00002 2.05202 A1 1.54348 -0.00001 -0.00009 0.00005 -0.00004 1.54344 A2 1.48527 0.00001 -0.00009 0.00006 -0.00002 1.48524 A3 2.11340 0.00000 -0.00025 -0.00008 -0.00034 2.11307 A4 2.10151 -0.00002 -0.00033 -0.00004 -0.00037 2.10113 A5 2.08011 0.00001 0.00033 0.00007 0.00040 2.08052 A6 1.99808 0.00000 0.00014 -0.00005 0.00009 1.99817 A7 1.56999 0.00000 -0.00008 0.00007 -0.00002 1.56997 A8 1.50437 0.00001 -0.00006 0.00002 -0.00004 1.50433 A9 2.04189 0.00000 -0.00019 -0.00004 -0.00023 2.04166 A10 2.09258 0.00000 -0.00025 -0.00023 -0.00047 2.09211 A11 2.50269 0.00002 0.00034 0.00016 0.00051 2.50319 A12 1.53592 -0.00002 0.00001 -0.00006 -0.00004 1.53588 A13 1.58798 0.00002 0.00007 -0.00002 0.00005 1.58803 A14 2.06667 -0.00001 -0.00020 0.00004 -0.00015 2.06651 A15 2.14875 0.00000 0.00015 -0.00009 0.00006 2.14881 A16 1.61244 -0.00001 0.00008 -0.00004 0.00003 1.61247 A17 1.98807 0.00000 -0.00001 0.00001 0.00000 1.98807 A18 1.99881 0.00000 0.00000 -0.00003 -0.00003 1.99879 A19 1.98715 0.00000 0.00000 0.00002 0.00002 1.98718 A20 1.99514 0.00001 -0.00005 0.00002 -0.00002 1.99511 A21 1.87690 0.00000 -0.00001 0.00000 0.00000 1.87690 A22 1.57142 0.00000 0.00004 0.00000 0.00004 1.57146 A23 1.99172 0.00000 0.00007 0.00006 0.00013 1.99185 A24 2.01226 -0.00001 -0.00007 -0.00007 -0.00014 2.01212 A25 1.98785 0.00000 -0.00008 0.00009 0.00001 1.98786 A26 2.01783 0.00000 0.00003 -0.00002 0.00001 2.01784 A27 1.87481 0.00000 0.00001 -0.00004 -0.00003 1.87478 A28 1.59623 -0.00002 0.00005 -0.00004 0.00001 1.59624 A29 2.27811 0.00000 0.00001 0.00000 0.00001 2.27812 A30 2.28372 0.00001 -0.00009 0.00007 -0.00002 2.28371 A31 0.97997 0.00001 0.00011 0.00001 0.00012 0.98009 A32 1.66957 -0.00001 0.00002 0.00007 0.00009 1.66966 A33 2.36811 -0.00001 -0.00029 0.00003 -0.00026 2.36785 A34 1.64962 0.00000 0.00026 0.00007 0.00033 1.64996 A35 1.61906 -0.00001 -0.00028 0.00016 -0.00012 1.61894 A36 2.08922 0.00003 0.00036 0.00009 0.00045 2.08967 A37 0.91979 -0.00001 0.00014 0.00003 0.00016 0.91995 A38 2.16516 0.00000 0.00027 0.00008 0.00036 2.16552 A39 2.01256 0.00001 -0.00013 0.00004 -0.00009 2.01248 A40 1.85949 0.00000 -0.00071 -0.00048 -0.00119 1.85829 A41 1.88551 0.00001 0.00067 0.00050 0.00117 1.88668 A42 2.10539 -0.00001 -0.00014 -0.00013 -0.00028 2.10511 A43 1.48038 -0.00002 -0.00001 0.00016 0.00017 1.48054 A44 2.00126 0.00002 -0.00001 -0.00002 -0.00003 2.00123 A45 2.07305 -0.00001 -0.00062 -0.00027 -0.00089 2.07216 A46 0.73550 0.00002 -0.00029 -0.00016 -0.00046 0.73504 A47 2.35684 0.00004 0.00036 0.00033 0.00069 2.35753 A48 1.91491 -0.00001 -0.00002 0.00001 0.00000 1.91490 A49 1.82098 -0.00002 0.00015 -0.00011 0.00005 1.82103 A50 1.97276 0.00001 -0.00004 0.00012 0.00007 1.97283 D1 2.31512 -0.00001 -0.00020 -0.00025 -0.00045 2.31467 D2 0.22120 -0.00001 0.00004 -0.00001 0.00003 0.22123 D3 -1.27643 0.00000 0.00003 0.00004 0.00007 -1.27636 D4 0.20852 0.00000 0.00011 -0.00019 -0.00008 0.20844 D5 -1.88540 0.00001 0.00035 0.00004 0.00039 -1.88500 D6 2.90015 0.00002 0.00035 0.00009 0.00044 2.90059 D7 -1.81119 -0.00001 0.00005 -0.00015 -0.00011 -1.81130 D8 2.37808 0.00000 0.00029 0.00008 0.00037 2.37844 D9 0.88044 0.00001 0.00028 0.00013 0.00041 0.88086 D10 -0.22345 0.00001 -0.00004 0.00001 -0.00004 -0.22349 D11 -2.47646 0.00000 -0.00019 0.00012 -0.00007 -2.47653 D12 1.23197 0.00001 -0.00017 0.00012 -0.00005 1.23191 D13 -1.02104 0.00001 -0.00032 0.00023 -0.00009 -1.02113 D14 -2.40856 0.00001 0.00020 0.00005 0.00025 -2.40831 D15 1.62162 0.00000 0.00005 0.00016 0.00021 1.62183 D16 -0.20153 0.00000 -0.00011 0.00019 0.00008 -0.20145 D17 1.84867 0.00000 -0.00008 0.00020 0.00012 1.84879 D18 -2.26382 0.00000 -0.00010 0.00020 0.00010 -2.26372 D19 -1.69013 0.00000 0.00000 0.00009 0.00009 -1.69004 D20 0.36007 0.00000 0.00003 0.00010 0.00013 0.36020 D21 2.53077 0.00000 0.00001 0.00009 0.00010 2.53087 D22 1.92837 0.00001 -0.00041 0.00012 -0.00029 1.92808 D23 -2.30462 0.00001 -0.00038 0.00013 -0.00025 -2.30487 D24 -0.13392 0.00000 -0.00040 0.00013 -0.00027 -0.13419 D25 -0.39060 0.00000 -0.00011 -0.00006 -0.00017 -0.39077 D26 -1.87839 0.00001 0.00106 0.00069 0.00175 -1.87664 D27 1.25042 0.00000 0.00093 0.00058 0.00151 1.25194 D28 1.48510 0.00000 -0.00016 0.00000 -0.00016 1.48494 D29 -0.00269 0.00001 0.00101 0.00075 0.00176 -0.00093 D30 3.12613 0.00000 0.00087 0.00065 0.00152 3.12766 D31 -2.12711 -0.00001 0.00005 -0.00006 -0.00001 -2.12713 D32 2.66828 -0.00001 0.00122 0.00069 0.00191 2.67019 D33 -0.48608 -0.00002 0.00109 0.00059 0.00167 -0.48441 D34 -0.20583 0.00000 -0.00011 0.00019 0.00008 -0.20575 D35 1.82512 0.00001 -0.00017 0.00030 0.00014 1.82526 D36 -2.27549 0.00000 -0.00015 0.00023 0.00008 -2.27541 D37 1.28785 0.00001 -0.00022 0.00027 0.00005 1.28790 D38 -2.96438 0.00001 -0.00027 0.00038 0.00010 -2.96428 D39 -0.78180 0.00001 -0.00026 0.00031 0.00005 -0.78175 D40 -2.63997 -0.00001 -0.00005 -0.00010 -0.00015 -2.64012 D41 -0.60901 -0.00001 -0.00010 0.00000 -0.00010 -0.60911 D42 1.57356 -0.00001 -0.00009 -0.00006 -0.00015 1.57341 D43 -0.22008 0.00001 -0.00004 0.00001 -0.00003 -0.22011 D44 2.43185 0.00000 -0.00012 0.00008 -0.00004 2.43181 D45 -1.75169 0.00001 0.00007 -0.00010 -0.00003 -1.75172 D46 0.90025 0.00000 -0.00001 -0.00003 -0.00004 0.90021 D47 1.82585 0.00001 -0.00023 -0.00002 -0.00026 1.82559 D48 -1.80540 0.00000 -0.00031 0.00004 -0.00026 -1.80567 D49 -0.36978 0.00000 -0.00013 -0.00008 -0.00021 -0.36999 D50 1.22984 0.00000 0.00018 -0.00004 0.00014 1.22998 D51 -1.29234 -0.00002 -0.00018 -0.00041 -0.00059 -1.29293 D52 1.95445 0.00001 -0.00011 0.00031 0.00020 1.95465 D53 -2.72912 0.00002 0.00020 0.00035 0.00055 -2.72857 D54 1.03188 0.00000 -0.00016 -0.00001 -0.00017 1.03171 D55 -1.84813 0.00000 -0.00009 -0.00008 -0.00017 -1.84830 D56 -0.24851 0.00000 0.00022 -0.00004 0.00018 -0.24833 D57 -2.77069 -0.00002 -0.00014 -0.00040 -0.00054 -2.77123 D58 0.23634 -0.00001 0.00007 -0.00003 0.00004 0.23639 D59 -2.41301 0.00000 0.00010 -0.00006 0.00004 -2.41297 D60 2.42507 -0.00001 -0.00005 -0.00004 -0.00008 2.42499 D61 -0.22428 0.00000 -0.00002 -0.00007 -0.00009 -0.22437 D62 0.22152 0.00000 0.00015 -0.00022 -0.00007 0.22144 D63 -1.81290 -0.00001 0.00007 -0.00030 -0.00024 -1.81314 D64 2.28628 0.00000 0.00010 -0.00031 -0.00021 2.28607 D65 -1.82946 0.00001 0.00013 -0.00022 -0.00009 -1.82955 D66 2.41931 0.00000 0.00004 -0.00030 -0.00026 2.41905 D67 0.23531 0.00000 0.00008 -0.00031 -0.00023 0.23508 D68 2.28691 0.00000 0.00017 -0.00027 -0.00009 2.28682 D69 0.25249 -0.00001 0.00009 -0.00035 -0.00026 0.25224 D70 -1.93151 -0.00001 0.00013 -0.00035 -0.00023 -1.93173 D71 0.46950 0.00001 0.00026 0.00008 0.00034 0.46984 D72 2.57327 0.00001 0.00110 0.00052 0.00163 2.57490 D73 -1.42411 0.00000 0.00087 0.00038 0.00125 -1.42286 D74 -1.16747 0.00002 0.00041 0.00004 0.00045 -1.16702 D75 0.93631 0.00002 0.00125 0.00048 0.00174 0.93804 D76 -3.06108 0.00001 0.00102 0.00033 0.00136 -3.05972 D77 3.01964 -0.00001 0.00005 -0.00007 -0.00003 3.01962 D78 -1.15976 0.00000 0.00089 0.00037 0.00126 -1.15850 D79 1.12604 -0.00001 0.00066 0.00022 0.00088 1.12692 D80 -1.22137 -0.00003 -0.00033 -0.00003 -0.00036 -1.22174 D81 -0.23737 -0.00002 -0.00021 -0.00001 -0.00022 -0.23759 D82 1.43438 -0.00003 -0.00034 0.00023 -0.00011 1.43428 D83 0.38734 -0.00002 -0.00102 -0.00065 -0.00166 0.38567 D84 -0.58634 0.00000 -0.00071 -0.00038 -0.00109 -0.58743 D85 -2.74084 -0.00001 -0.00088 -0.00054 -0.00142 -2.74225 D86 0.74991 -0.00001 0.00128 0.00072 0.00199 0.75190 D87 2.28737 0.00001 0.00178 0.00094 0.00272 2.29009 D88 -2.71028 0.00000 0.00076 0.00048 0.00124 -2.70905 D89 -0.02029 0.00002 -0.00019 -0.00023 -0.00042 -0.02072 D90 -0.81313 0.00000 0.00013 -0.00006 0.00007 -0.81306 D91 -2.93138 0.00001 0.00010 -0.00015 -0.00005 -2.93143 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003363 0.001800 NO RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-1.378868D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.756433 -0.333747 -0.261176 2 6 0 -4.202214 0.440683 1.099720 3 6 0 -4.054210 0.748808 -1.111598 4 6 0 -6.163419 -0.076075 0.326458 5 6 0 -5.579043 0.354683 1.707851 6 6 0 -3.841385 1.636152 0.145057 7 6 0 -2.796897 0.318434 1.394957 8 6 0 -4.445248 -1.765553 -0.509187 9 8 0 -3.661697 -2.155851 -1.351763 10 8 0 -2.343979 1.153024 0.287504 11 6 0 -2.536056 0.502295 -1.160281 12 1 0 -6.720721 0.717145 -0.186186 13 1 0 -6.808679 -0.960425 0.365714 14 1 0 -5.677258 -0.410039 2.490655 15 1 0 -5.970259 1.294011 2.115821 16 1 0 -4.551267 1.102631 -2.011199 17 1 0 -3.947171 2.689015 0.281951 18 1 0 -2.181573 -0.529046 -1.150079 19 1 0 -1.960367 1.142936 -1.821567 20 1 0 -2.172933 -0.434935 1.765769 21 1 0 -4.972495 -2.483087 0.143684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.661006 0.000000 3 C 1.545400 2.237582 0.000000 4 C 1.546388 2.170553 2.682759 0.000000 5 C 2.242251 1.507607 3.229511 1.560542 0.000000 6 C 2.209715 1.571854 1.553015 2.890755 2.665322 7 C 2.647244 1.441188 2.837054 3.553983 2.799920 8 C 1.486073 2.741372 2.614922 2.550441 3.270496 9 O 2.389120 3.611636 2.940883 3.660670 4.397753 10 O 2.886430 2.149456 2.246279 4.012521 3.622206 11 C 2.537210 2.808467 1.538809 3.962659 4.184226 12 H 2.228996 2.841279 2.822706 1.096626 2.241023 13 H 2.235493 3.048858 3.562447 1.095435 2.245628 14 H 2.902811 2.198678 4.117455 2.243130 1.098739 15 H 3.126193 2.210569 3.792720 2.261917 1.096279 16 H 2.273292 3.199661 1.086986 3.074577 3.930278 17 H 3.176001 2.405990 2.391200 3.543932 3.185169 18 H 2.730970 3.175683 2.267413 4.270883 4.526759 19 H 3.526103 3.748727 2.245790 4.875002 5.115951 20 H 3.285304 2.308313 3.635890 4.257273 3.496918 21 H 2.197785 3.171084 3.586659 2.691731 3.296583 6 7 8 9 10 6 C 0.000000 7 C 2.095134 0.000000 8 C 3.516288 3.268918 0.000000 9 O 4.080692 3.796635 1.214998 0.000000 10 O 1.579851 1.458810 3.683495 3.920744 0.000000 11 C 2.166432 2.575089 3.035139 2.893004 1.598882 12 H 3.040538 4.249162 3.383179 4.355492 4.423827 13 H 3.949144 4.334653 2.645655 3.779189 4.940277 14 H 3.613745 3.166655 3.514870 4.677021 4.290430 15 H 2.921143 3.397296 4.310134 5.408803 4.063561 16 H 2.331956 3.910841 3.239408 3.441497 3.187271 17 H 1.066982 2.860344 4.551610 5.120864 2.220253 18 H 3.020006 2.752100 2.657803 2.208605 2.218644 19 H 2.765701 3.424268 4.044290 3.741288 2.143698 20 H 3.114457 1.046135 3.479854 3.859660 2.176267 21 H 4.271714 3.761307 1.104122 2.015350 4.488996 11 12 13 14 15 11 C 0.000000 12 H 4.301912 0.000000 13 H 4.766920 1.768212 0.000000 14 H 4.901922 3.086233 2.469497 0.000000 15 H 4.811799 2.489017 2.974611 1.769219 0.000000 16 H 2.268379 2.861084 3.873219 4.880852 4.368347 17 H 2.975404 3.435113 4.638282 4.180396 3.066268 18 H 1.090608 4.804784 4.888132 5.048656 5.323888 19 H 1.085881 5.051409 5.719655 5.901040 5.621840 20 H 3.093870 5.081319 4.870980 3.578600 4.187060 21 H 4.068054 3.661502 2.395698 3.209750 4.376223 16 17 18 19 20 16 H 0.000000 17 H 2.853083 0.000000 18 H 3.003224 3.940047 0.000000 19 H 2.598143 3.280631 1.815311 0.000000 20 H 4.720813 3.886991 2.917380 3.924773 0.000000 21 H 4.204561 5.274566 3.644358 5.107168 3.829313 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657640 0.479275 0.314483 2 6 0 -0.386467 -0.953032 -0.481696 3 6 0 0.567791 0.168241 1.203211 4 6 0 -2.041383 -0.123245 0.651444 5 6 0 -1.849320 -1.296523 -0.359410 6 6 0 0.599513 -1.298161 0.692806 7 6 0 0.742617 -1.000287 -1.376101 8 6 0 -0.710181 1.768522 -0.422738 9 8 0 0.159670 2.615501 -0.375759 10 8 0 1.757514 -0.964572 -0.328802 11 6 0 1.876155 0.433490 0.437861 12 1 0 -2.142744 -0.448084 1.693938 13 1 0 -2.889731 0.532050 0.425900 14 1 0 -2.417930 -1.178028 -1.292078 15 1 0 -2.064075 -2.298235 0.030821 16 1 0 0.521569 0.429285 2.257374 17 1 0 0.763718 -2.214897 1.213463 18 1 0 1.892840 1.249518 -0.285496 19 1 0 2.797486 0.350944 1.006608 20 1 0 0.962341 -0.617815 -2.324698 21 1 0 -1.607458 1.918147 -1.048509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5409009 1.4928278 1.0133070 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 365.0158301387 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000221 0.000009 0.000233 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=908899. 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) = 0.983446481174E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 1.0027 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 0.000045913 0.000031403 0.000044194 2 6 0.000000178 -0.000084237 -0.000013014 3 6 -0.000004834 -0.000036733 -0.000004367 4 6 -0.000028660 0.000009246 -0.000021780 5 6 0.000005323 -0.000015421 0.000014071 6 6 0.000022540 0.000041458 -0.000036676 7 6 0.000028334 0.000014456 -0.000028950 8 6 -0.000005299 0.000019278 0.000014775 9 8 -0.000008681 -0.000012716 0.000007147 10 8 -0.000027773 0.000003701 0.000030311 11 6 -0.000005393 -0.000007408 -0.000017065 12 1 0.000001038 -0.000005263 0.000000195 13 1 0.000002231 0.000000380 -0.000001144 14 1 -0.000003132 0.000015752 -0.000001453 15 1 -0.000001408 0.000007957 0.000003485 16 1 -0.000008273 0.000008766 -0.000006848 17 1 0.000003057 -0.000018963 0.000006600 18 1 -0.000006439 -0.000000530 -0.000000425 19 1 0.000003304 0.000021084 0.000023896 20 1 -0.000015918 0.000007241 -0.000002747 21 1 0.000003893 0.000000550 -0.000010206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084237 RMS 0.000020484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041043 RMS 0.000008628 Search for a local minimum. Step number 42 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -2.16D-07 DEPred=-1.38D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 7.66D-03 DXMaxT set to 2.63D+00 ITU= 0 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 1 0 1 ITU= 0 0 Eigenvalues --- 0.00055 0.00540 0.00578 0.00711 0.01243 Eigenvalues --- 0.01434 0.01777 0.02007 0.02647 0.02994 Eigenvalues --- 0.03193 0.03517 0.03572 0.03902 0.04995 Eigenvalues --- 0.05119 0.05409 0.05637 0.05939 0.06142 Eigenvalues --- 0.06408 0.06928 0.07187 0.07600 0.08035 Eigenvalues --- 0.08102 0.09237 0.10255 0.11529 0.12540 Eigenvalues --- 0.13628 0.14164 0.15459 0.17229 0.18319 Eigenvalues --- 0.20902 0.23515 0.25231 0.26638 0.28985 Eigenvalues --- 0.30746 0.31641 0.34526 0.35696 0.36509 Eigenvalues --- 0.36712 0.37111 0.37225 0.37247 0.37646 Eigenvalues --- 0.37936 0.38707 0.39595 0.45572 0.55160 Eigenvalues --- 0.87020 2.32152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-2.40220314D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26366 -0.13998 -0.35903 0.30655 -0.07121 Iteration 1 RMS(Cart)= 0.00016918 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13885 -0.00001 -0.00011 -0.00010 -0.00021 3.13864 R2 2.92038 -0.00001 0.00001 -0.00002 -0.00001 2.92037 R3 2.92225 0.00001 0.00002 0.00003 0.00005 2.92230 R4 2.80827 -0.00001 -0.00003 -0.00003 -0.00006 2.80822 R5 2.84896 0.00001 0.00000 0.00004 0.00003 2.84900 R6 2.97037 0.00003 0.00008 0.00011 0.00019 2.97056 R7 2.72345 -0.00002 -0.00003 0.00006 0.00003 2.72348 R8 2.93477 0.00000 -0.00001 0.00001 0.00000 2.93477 R9 2.05411 0.00001 0.00001 0.00001 0.00002 2.05413 R10 2.94900 0.00000 -0.00002 0.00004 0.00003 2.94902 R11 2.07232 0.00000 0.00001 -0.00002 -0.00001 2.07231 R12 2.07007 0.00000 0.00001 -0.00001 0.00000 2.07008 R13 2.07632 -0.00001 -0.00005 -0.00001 -0.00006 2.07626 R14 2.07167 0.00001 0.00005 0.00001 0.00006 2.07172 R15 2.01630 -0.00002 0.00000 -0.00003 -0.00004 2.01627 R16 6.17736 -0.00001 -0.00047 0.00012 -0.00035 6.17700 R17 2.75675 -0.00004 -0.00006 -0.00014 -0.00019 2.75656 R18 1.97691 -0.00002 0.00002 -0.00002 0.00000 1.97691 R19 2.29601 0.00000 0.00000 -0.00002 -0.00002 2.29600 R20 2.08649 -0.00001 0.00002 0.00000 0.00002 2.08651 R21 5.46699 0.00001 0.00059 0.00006 0.00065 5.46763 R22 3.02145 -0.00001 0.00002 0.00000 0.00002 3.02147 R23 2.06095 0.00000 -0.00006 0.00001 -0.00004 2.06091 R24 2.05202 0.00000 0.00003 -0.00001 0.00002 2.05204 A1 1.54344 0.00001 0.00003 0.00006 0.00009 1.54353 A2 1.48524 0.00000 0.00001 0.00004 0.00005 1.48530 A3 2.11307 0.00000 -0.00013 0.00000 -0.00013 2.11293 A4 2.10113 0.00001 -0.00011 -0.00001 -0.00013 2.10101 A5 2.08052 -0.00001 0.00010 0.00000 0.00010 2.08061 A6 1.99817 0.00000 0.00004 -0.00003 0.00000 1.99818 A7 1.56997 0.00000 0.00003 0.00001 0.00004 1.57001 A8 1.50433 0.00000 0.00001 -0.00003 -0.00002 1.50431 A9 2.04166 0.00000 -0.00007 0.00006 -0.00001 2.04165 A10 2.09211 0.00001 -0.00015 -0.00006 -0.00020 2.09190 A11 2.50319 0.00000 0.00015 0.00001 0.00016 2.50335 A12 1.53588 -0.00001 -0.00004 -0.00001 -0.00005 1.53583 A13 1.58803 0.00001 0.00000 -0.00003 -0.00003 1.58801 A14 2.06651 0.00000 -0.00007 0.00004 -0.00003 2.06648 A15 2.14881 0.00000 0.00005 -0.00005 0.00000 2.14880 A16 1.61247 -0.00001 -0.00001 -0.00004 -0.00005 1.61242 A17 1.98807 0.00000 0.00000 0.00002 0.00002 1.98809 A18 1.99879 0.00000 0.00000 -0.00002 -0.00002 1.99877 A19 1.98718 0.00001 0.00001 0.00002 0.00003 1.98721 A20 1.99511 0.00000 -0.00001 0.00000 -0.00001 1.99511 A21 1.87690 0.00000 0.00001 0.00001 0.00002 1.87692 A22 1.57146 0.00000 -0.00001 -0.00001 -0.00002 1.57144 A23 1.99185 0.00000 0.00008 0.00005 0.00013 1.99199 A24 2.01212 0.00000 -0.00006 -0.00003 -0.00008 2.01204 A25 1.98786 0.00001 0.00002 0.00005 0.00007 1.98793 A26 2.01784 0.00000 -0.00001 -0.00003 -0.00004 2.01780 A27 1.87478 0.00000 -0.00002 -0.00003 -0.00005 1.87473 A28 1.59624 -0.00001 -0.00003 -0.00002 -0.00005 1.59619 A29 2.27812 0.00000 0.00001 -0.00005 -0.00004 2.27807 A30 2.28371 0.00001 0.00002 0.00002 0.00004 2.28375 A31 0.98009 0.00000 0.00004 -0.00008 -0.00004 0.98005 A32 1.66966 -0.00001 0.00004 -0.00002 0.00001 1.66967 A33 2.36785 0.00000 -0.00025 -0.00011 -0.00036 2.36749 A34 1.64996 0.00000 0.00013 0.00000 0.00013 1.65008 A35 1.61894 0.00000 -0.00026 -0.00012 -0.00039 1.61856 A36 2.08967 0.00002 0.00017 0.00001 0.00018 2.08985 A37 0.91995 0.00000 0.00007 -0.00002 0.00005 0.92000 A38 2.16552 -0.00001 0.00009 -0.00001 0.00009 2.16561 A39 2.01248 0.00001 -0.00001 0.00001 0.00000 2.01247 A40 1.85829 0.00000 0.00019 -0.00021 -0.00003 1.85827 A41 1.88668 0.00000 -0.00024 0.00031 0.00007 1.88675 A42 2.10511 0.00000 -0.00008 0.00000 -0.00008 2.10503 A43 1.48054 -0.00001 -0.00017 0.00008 -0.00009 1.48045 A44 2.00123 0.00000 -0.00002 0.00007 0.00005 2.00129 A45 2.07216 0.00000 -0.00013 -0.00014 -0.00027 2.07189 A46 0.73504 0.00000 0.00008 -0.00005 0.00002 0.73507 A47 2.35753 0.00003 0.00019 0.00024 0.00043 2.35796 A48 1.91490 0.00000 0.00000 0.00004 0.00004 1.91494 A49 1.82103 -0.00003 -0.00004 -0.00010 -0.00015 1.82089 A50 1.97283 0.00001 0.00002 0.00007 0.00009 1.97292 D1 2.31467 0.00001 -0.00017 -0.00003 -0.00019 2.31448 D2 0.22123 0.00000 -0.00001 0.00003 0.00001 0.22124 D3 -1.27636 0.00001 0.00002 0.00006 0.00008 -1.27627 D4 0.20844 0.00000 -0.00005 0.00000 -0.00005 0.20839 D5 -1.88500 -0.00001 0.00010 0.00005 0.00016 -1.88485 D6 2.90059 0.00000 0.00014 0.00008 0.00023 2.90082 D7 -1.81130 0.00000 -0.00007 0.00001 -0.00006 -1.81136 D8 2.37844 -0.00001 0.00008 0.00007 0.00014 2.37859 D9 0.88086 0.00000 0.00012 0.00010 0.00021 0.88107 D10 -0.22349 0.00000 0.00001 -0.00004 -0.00003 -0.22352 D11 -2.47653 0.00000 -0.00002 0.00003 0.00001 -2.47652 D12 1.23191 0.00001 0.00005 0.00005 0.00010 1.23201 D13 -1.02113 0.00001 0.00002 0.00011 0.00014 -1.02099 D14 -2.40831 0.00000 0.00012 -0.00008 0.00004 -2.40828 D15 1.62183 0.00000 0.00009 -0.00001 0.00008 1.62191 D16 -0.20145 0.00000 0.00005 0.00000 0.00005 -0.20140 D17 1.84879 0.00000 0.00005 0.00001 0.00006 1.84885 D18 -2.26372 0.00000 0.00006 0.00003 0.00009 -2.26363 D19 -1.69004 -0.00001 -0.00001 -0.00010 -0.00010 -1.69014 D20 0.36020 -0.00001 0.00000 -0.00009 -0.00009 0.36011 D21 2.53087 -0.00001 0.00001 -0.00007 -0.00006 2.53081 D22 1.92808 0.00000 -0.00009 0.00002 -0.00007 1.92801 D23 -2.30487 0.00001 -0.00009 0.00003 -0.00006 -2.30493 D24 -0.13419 0.00001 -0.00007 0.00004 -0.00003 -0.13423 D25 -0.39077 0.00000 -0.00006 -0.00003 -0.00009 -0.39086 D26 -1.87664 0.00000 -0.00031 0.00030 -0.00001 -1.87665 D27 1.25194 0.00000 -0.00034 0.00037 0.00003 1.25197 D28 1.48494 0.00000 -0.00004 0.00005 0.00001 1.48495 D29 -0.00093 0.00000 -0.00029 0.00038 0.00009 -0.00084 D30 3.12766 0.00000 -0.00033 0.00045 0.00012 3.12778 D31 -2.12713 -0.00001 -0.00002 -0.00006 -0.00008 -2.12721 D32 2.67019 -0.00001 -0.00027 0.00026 -0.00001 2.67018 D33 -0.48441 -0.00001 -0.00031 0.00034 0.00003 -0.48438 D34 -0.20575 0.00000 0.00004 0.00000 0.00005 -0.20571 D35 1.82526 0.00001 0.00008 0.00006 0.00014 1.82540 D36 -2.27541 0.00000 0.00008 0.00005 0.00013 -2.27528 D37 1.28790 0.00000 0.00008 -0.00002 0.00006 1.28796 D38 -2.96428 0.00000 0.00012 0.00004 0.00015 -2.96412 D39 -0.78175 0.00000 0.00011 0.00002 0.00014 -0.78162 D40 -2.64012 -0.00001 -0.00009 -0.00016 -0.00026 -2.64038 D41 -0.60911 0.00000 -0.00006 -0.00010 -0.00016 -0.60927 D42 1.57341 -0.00001 -0.00006 -0.00012 -0.00018 1.57323 D43 -0.22011 0.00000 0.00001 -0.00003 -0.00001 -0.22013 D44 2.43181 0.00000 0.00002 -0.00010 -0.00009 2.43172 D45 -1.75172 0.00000 -0.00004 -0.00003 -0.00007 -1.75179 D46 0.90021 0.00000 -0.00004 -0.00010 -0.00014 0.90007 D47 1.82559 0.00001 -0.00005 0.00003 -0.00002 1.82558 D48 -1.80567 0.00001 -0.00005 -0.00004 -0.00009 -1.80576 D49 -0.36999 0.00000 -0.00008 -0.00004 -0.00012 -0.37011 D50 1.22998 0.00001 0.00005 -0.00003 0.00002 1.23000 D51 -1.29293 0.00000 0.00001 0.00018 0.00019 -1.29274 D52 1.95465 0.00001 0.00012 0.00014 0.00026 1.95491 D53 -2.72857 0.00002 0.00025 0.00015 0.00040 -2.72816 D54 1.03171 0.00001 0.00022 0.00036 0.00057 1.03229 D55 -1.84830 0.00001 -0.00008 0.00000 -0.00008 -1.84837 D56 -0.24833 0.00002 0.00005 0.00001 0.00007 -0.24826 D57 -2.77123 0.00001 0.00002 0.00022 0.00024 -2.77100 D58 0.23639 0.00000 -0.00002 0.00002 0.00000 0.23639 D59 -2.41297 0.00000 -0.00002 0.00014 0.00012 -2.41285 D60 2.42499 0.00000 -0.00009 0.00002 -0.00007 2.42492 D61 -0.22437 0.00000 -0.00009 0.00014 0.00005 -0.22432 D62 0.22144 0.00000 -0.00006 -0.00001 -0.00007 0.22137 D63 -1.81314 0.00000 -0.00015 -0.00008 -0.00023 -1.81337 D64 2.28607 0.00000 -0.00013 -0.00005 -0.00019 2.28589 D65 -1.82955 0.00000 -0.00005 -0.00002 -0.00007 -1.82962 D66 2.41905 0.00000 -0.00014 -0.00008 -0.00023 2.41882 D67 0.23508 0.00000 -0.00013 -0.00006 -0.00019 0.23489 D68 2.28682 0.00000 -0.00007 -0.00005 -0.00012 2.28671 D69 0.25224 0.00000 -0.00015 -0.00012 -0.00027 0.25197 D70 -1.93173 0.00000 -0.00014 -0.00009 -0.00023 -1.93197 D71 0.46984 0.00000 0.00009 0.00003 0.00012 0.46996 D72 2.57490 -0.00001 0.00006 0.00018 0.00025 2.57515 D73 -1.42286 -0.00001 -0.00007 0.00024 0.00017 -1.42269 D74 -1.16702 0.00002 0.00013 0.00007 0.00019 -1.16683 D75 0.93804 0.00001 0.00010 0.00021 0.00032 0.93836 D76 -3.05972 0.00001 -0.00003 0.00027 0.00024 -3.05948 D77 3.01962 0.00000 -0.00003 0.00007 0.00005 3.01966 D78 -1.15850 -0.00001 -0.00005 0.00022 0.00017 -1.15833 D79 1.12692 -0.00001 -0.00019 0.00028 0.00009 1.12701 D80 -1.22174 0.00000 -0.00009 0.00004 -0.00006 -1.22179 D81 -0.23759 0.00000 -0.00005 -0.00004 -0.00009 -0.23768 D82 1.43428 0.00001 -0.00025 -0.00018 -0.00044 1.43384 D83 0.38567 0.00000 0.00016 -0.00029 -0.00012 0.38555 D84 -0.58743 0.00000 -0.00002 -0.00013 -0.00015 -0.58758 D85 -2.74225 -0.00001 0.00020 -0.00036 -0.00016 -2.74242 D86 0.75190 0.00001 -0.00010 0.00027 0.00017 0.75207 D87 2.29009 0.00001 0.00009 0.00047 0.00055 2.29064 D88 -2.70905 -0.00001 -0.00004 0.00019 0.00014 -2.70890 D89 -0.02072 0.00000 0.00007 -0.00003 0.00003 -0.02068 D90 -0.81306 0.00000 -0.00002 0.00001 -0.00002 -0.81308 D91 -2.93143 0.00000 -0.00002 -0.00004 -0.00006 -2.93149 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000901 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-4.227270D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.661 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5454 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5464 -DE/DX = 0.0 ! ! R4 R(1,8) 1.4861 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5076 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5719 -DE/DX = 0.0 ! ! R7 R(2,7) 1.4412 -DE/DX = 0.0 ! ! R8 R(3,6) 1.553 -DE/DX = 0.0 ! ! R9 R(3,16) 1.087 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5605 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0966 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0954 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0963 -DE/DX = 0.0 ! ! R15 R(6,17) 1.067 -DE/DX = 0.0 ! ! R16 R(7,8) 3.2689 -DE/DX = 0.0 ! ! R17 R(7,10) 1.4588 -DE/DX = 0.0 ! ! R18 R(7,20) 1.0461 -DE/DX = 0.0 ! ! R19 R(8,9) 1.215 -DE/DX = 0.0 ! ! R20 R(8,21) 1.1041 -DE/DX = 0.0 ! ! R21 R(9,11) 2.893 -DE/DX = 0.0 ! ! R22 R(10,11) 1.5989 -DE/DX = 0.0 ! ! R23 R(11,18) 1.0906 -DE/DX = 0.0 ! ! R24 R(11,19) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 88.4326 -DE/DX = 0.0 ! ! A2 A(2,1,4) 85.0982 -DE/DX = 0.0 ! ! A3 A(2,1,8) 121.0698 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.386 -DE/DX = 0.0 ! ! A5 A(3,1,8) 119.2047 -DE/DX = 0.0 ! ! A6 A(4,1,8) 114.487 -DE/DX = 0.0 ! ! A7 A(1,2,5) 89.9527 -DE/DX = 0.0 ! ! A8 A(1,2,6) 86.1916 -DE/DX = 0.0 ! ! A9 A(1,2,7) 116.9784 -DE/DX = 0.0 ! ! A10 A(5,2,6) 119.8689 -DE/DX = 0.0 ! ! A11 A(5,2,7) 143.4224 -DE/DX = 0.0 ! ! A12 A(6,2,7) 87.9994 -DE/DX = 0.0 ! ! A13 A(1,3,6) 90.9875 -DE/DX = 0.0 ! ! A14 A(1,3,16) 118.4024 -DE/DX = 0.0 ! ! A15 A(6,3,16) 123.1176 -DE/DX = 0.0 ! ! A16 A(1,4,5) 92.3878 -DE/DX = 0.0 ! ! A17 A(1,4,12) 113.908 -DE/DX = 0.0 ! ! A18 A(1,4,13) 114.522 -DE/DX = 0.0 ! ! A19 A(5,4,12) 113.8568 -DE/DX = 0.0 ! ! A20 A(5,4,13) 114.3116 -DE/DX = 0.0 ! ! A21 A(12,4,13) 107.5386 -DE/DX = 0.0 ! ! A22 A(2,5,4) 90.0381 -DE/DX = 0.0 ! ! A23 A(2,5,14) 114.1248 -DE/DX = 0.0 ! ! A24 A(2,5,15) 115.286 -DE/DX = 0.0 ! ! A25 A(4,5,14) 113.8959 -DE/DX = 0.0 ! ! A26 A(4,5,15) 115.6136 -DE/DX = 0.0 ! ! A27 A(14,5,15) 107.4169 -DE/DX = 0.0 ! ! A28 A(2,6,3) 91.4576 -DE/DX = 0.0 ! ! A29 A(2,6,17) 130.5266 -DE/DX = 0.0 ! ! A30 A(3,6,17) 130.8467 -DE/DX = 0.0 ! ! A31 A(2,7,8) 56.1549 -DE/DX = 0.0 ! ! A32 A(2,7,10) 95.6642 -DE/DX = 0.0 ! ! A33 A(2,7,20) 135.6679 -DE/DX = 0.0 ! ! A34 A(8,7,10) 94.5355 -DE/DX = 0.0 ! ! A35 A(8,7,20) 92.7585 -DE/DX = 0.0 ! ! A36 A(10,7,20) 119.7295 -DE/DX = 0.0 ! ! A37 A(1,8,7) 52.7094 -DE/DX = 0.0 ! ! A38 A(1,8,9) 124.0752 -DE/DX = 0.0 ! ! A39 A(1,8,21) 115.3065 -DE/DX = 0.0 ! ! A40 A(7,8,9) 106.4724 -DE/DX = 0.0 ! ! A41 A(7,8,21) 108.099 -DE/DX = 0.0 ! ! A42 A(9,8,21) 120.6141 -DE/DX = 0.0 ! ! A43 A(8,9,11) 84.8288 -DE/DX = 0.0 ! ! A44 A(7,10,11) 114.6623 -DE/DX = 0.0 ! ! A45 A(9,11,10) 118.7263 -DE/DX = 0.0 ! ! A46 A(9,11,18) 42.115 -DE/DX = 0.0 ! ! A47 A(9,11,19) 135.0766 -DE/DX = 0.0 ! ! A48 A(10,11,18) 109.7159 -DE/DX = 0.0 ! ! A49 A(10,11,19) 104.3375 -DE/DX = 0.0 ! ! A50 A(18,11,19) 113.0349 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 132.6209 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 12.6755 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -73.1299 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 11.9426 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -108.0028 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 166.1918 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) -103.7798 -DE/DX = 0.0 ! ! D8 D(8,1,2,6) 136.2748 -DE/DX = 0.0 ! ! D9 D(8,1,2,7) 50.4694 -DE/DX = 0.0 ! ! D10 D(2,1,3,6) -12.805 -DE/DX = 0.0 ! ! D11 D(2,1,3,16) -141.8948 -DE/DX = 0.0 ! ! D12 D(4,1,3,6) 70.5835 -DE/DX = 0.0 ! ! D13 D(4,1,3,16) -58.5063 -DE/DX = 0.0 ! ! D14 D(8,1,3,6) -137.9862 -DE/DX = 0.0 ! ! D15 D(8,1,3,16) 92.924 -DE/DX = 0.0 ! ! D16 D(2,1,4,5) -11.542 -DE/DX = 0.0 ! ! D17 D(2,1,4,12) 105.9279 -DE/DX = 0.0 ! ! D18 D(2,1,4,13) -129.7017 -DE/DX = 0.0 ! ! D19 D(3,1,4,5) -96.8319 -DE/DX = 0.0 ! ! D20 D(3,1,4,12) 20.6379 -DE/DX = 0.0 ! ! D21 D(3,1,4,13) 145.0084 -DE/DX = 0.0 ! ! D22 D(8,1,4,5) 110.4709 -DE/DX = 0.0 ! ! D23 D(8,1,4,12) -132.0593 -DE/DX = 0.0 ! ! D24 D(8,1,4,13) -7.6888 -DE/DX = 0.0 ! ! D25 D(2,1,8,7) -22.3897 -DE/DX = 0.0 ! ! D26 D(2,1,8,9) -107.5238 -DE/DX = 0.0 ! ! D27 D(2,1,8,21) 71.7308 -DE/DX = 0.0 ! ! D28 D(3,1,8,7) 85.0809 -DE/DX = 0.0 ! ! D29 D(3,1,8,9) -0.0531 -DE/DX = 0.0 ! ! D30 D(3,1,8,21) 179.2015 -DE/DX = 0.0 ! ! D31 D(4,1,8,7) -121.8753 -DE/DX = 0.0 ! ! D32 D(4,1,8,9) 152.9906 -DE/DX = 0.0 ! ! D33 D(4,1,8,21) -27.7548 -DE/DX = 0.0 ! ! D34 D(1,2,5,4) -11.7888 -DE/DX = 0.0 ! ! D35 D(1,2,5,14) 104.5795 -DE/DX = 0.0 ! ! D36 D(1,2,5,15) -130.3712 -DE/DX = 0.0 ! ! D37 D(6,2,5,4) 73.7912 -DE/DX = 0.0 ! ! D38 D(6,2,5,14) -169.8405 -DE/DX = 0.0 ! ! D39 D(6,2,5,15) -44.7913 -DE/DX = 0.0 ! ! D40 D(7,2,5,4) -151.2678 -DE/DX = 0.0 ! ! D41 D(7,2,5,14) -34.8995 -DE/DX = 0.0 ! ! D42 D(7,2,5,15) 90.1497 -DE/DX = 0.0 ! ! D43 D(1,2,6,3) -12.6117 -DE/DX = 0.0 ! ! D44 D(1,2,6,17) 139.3325 -DE/DX = 0.0 ! ! D45 D(5,2,6,3) -100.3661 -DE/DX = 0.0 ! ! D46 D(5,2,6,17) 51.578 -DE/DX = 0.0 ! ! D47 D(7,2,6,3) 104.5988 -DE/DX = 0.0 ! ! D48 D(7,2,6,17) -103.457 -DE/DX = 0.0 ! ! D49 D(1,2,7,8) -21.1988 -DE/DX = 0.0 ! ! D50 D(1,2,7,10) 70.4726 -DE/DX = 0.0 ! ! D51 D(1,2,7,20) -74.0792 -DE/DX = 0.0 ! ! D52 D(5,2,7,8) 111.9932 -DE/DX = 0.0 ! ! D53 D(5,2,7,10) -156.3354 -DE/DX = 0.0 ! ! D54 D(5,2,7,20) 59.1128 -DE/DX = 0.0 ! ! D55 D(6,2,7,8) -105.8996 -DE/DX = 0.0 ! ! D56 D(6,2,7,10) -14.2282 -DE/DX = 0.0 ! ! D57 D(6,2,7,20) -158.7799 -DE/DX = 0.0 ! ! D58 D(1,3,6,2) 13.544 -DE/DX = 0.0 ! ! D59 D(1,3,6,17) -138.253 -DE/DX = 0.0 ! ! D60 D(16,3,6,2) 138.9416 -DE/DX = 0.0 ! ! D61 D(16,3,6,17) -12.8554 -DE/DX = 0.0 ! ! D62 D(1,4,5,2) 12.6878 -DE/DX = 0.0 ! ! D63 D(1,4,5,14) -103.8853 -DE/DX = 0.0 ! ! D64 D(1,4,5,15) 130.9824 -DE/DX = 0.0 ! ! D65 D(12,4,5,2) -104.8256 -DE/DX = 0.0 ! ! D66 D(12,4,5,14) 138.6013 -DE/DX = 0.0 ! ! D67 D(12,4,5,15) 13.469 -DE/DX = 0.0 ! ! D68 D(13,4,5,2) 131.0252 -DE/DX = 0.0 ! ! D69 D(13,4,5,14) 14.4521 -DE/DX = 0.0 ! ! D70 D(13,4,5,15) -110.6802 -DE/DX = 0.0 ! ! D71 D(2,7,8,1) 26.9197 -DE/DX = 0.0 ! ! D72 D(2,7,8,9) 147.531 -DE/DX = 0.0 ! ! D73 D(2,7,8,21) -81.5241 -DE/DX = 0.0 ! ! D74 D(10,7,8,1) -66.8654 -DE/DX = 0.0 ! ! D75 D(10,7,8,9) 53.7459 -DE/DX = 0.0 ! ! D76 D(10,7,8,21) -175.3092 -DE/DX = 0.0 ! ! D77 D(20,7,8,1) 173.0113 -DE/DX = 0.0 ! ! D78 D(20,7,8,9) -66.3774 -DE/DX = 0.0 ! ! D79 D(20,7,8,21) 64.5675 -DE/DX = 0.0 ! ! D80 D(2,7,10,11) -70.0003 -DE/DX = 0.0 ! ! D81 D(8,7,10,11) -13.6128 -DE/DX = 0.0 ! ! D82 D(20,7,10,11) 82.1779 -DE/DX = 0.0 ! ! D83 D(1,8,9,11) 22.0974 -DE/DX = 0.0 ! ! D84 D(7,8,9,11) -33.6571 -DE/DX = 0.0 ! ! D85 D(21,8,9,11) -157.1196 -DE/DX = 0.0 ! ! D86 D(8,9,11,10) 43.0809 -DE/DX = 0.0 ! ! D87 D(8,9,11,18) 131.2126 -DE/DX = 0.0 ! ! D88 D(8,9,11,19) -155.2169 -DE/DX = 0.0 ! ! D89 D(7,10,11,9) -1.187 -DE/DX = 0.0 ! ! D90 D(7,10,11,18) -46.5851 -DE/DX = 0.0 ! ! D91 D(7,10,11,19) -167.9587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.756433 -0.333747 -0.261176 2 6 0 -4.202214 0.440683 1.099720 3 6 0 -4.054210 0.748808 -1.111598 4 6 0 -6.163419 -0.076075 0.326458 5 6 0 -5.579043 0.354683 1.707851 6 6 0 -3.841385 1.636152 0.145057 7 6 0 -2.796897 0.318434 1.394957 8 6 0 -4.445248 -1.765553 -0.509187 9 8 0 -3.661697 -2.155851 -1.351763 10 8 0 -2.343979 1.153024 0.287504 11 6 0 -2.536056 0.502295 -1.160281 12 1 0 -6.720721 0.717145 -0.186186 13 1 0 -6.808679 -0.960425 0.365714 14 1 0 -5.677258 -0.410039 2.490655 15 1 0 -5.970259 1.294011 2.115821 16 1 0 -4.551267 1.102631 -2.011199 17 1 0 -3.947171 2.689015 0.281951 18 1 0 -2.181573 -0.529046 -1.150079 19 1 0 -1.960367 1.142936 -1.821567 20 1 0 -2.172933 -0.434935 1.765769 21 1 0 -4.972495 -2.483087 0.143684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.661006 0.000000 3 C 1.545400 2.237582 0.000000 4 C 1.546388 2.170553 2.682759 0.000000 5 C 2.242251 1.507607 3.229511 1.560542 0.000000 6 C 2.209715 1.571854 1.553015 2.890755 2.665322 7 C 2.647244 1.441188 2.837054 3.553983 2.799920 8 C 1.486073 2.741372 2.614922 2.550441 3.270496 9 O 2.389120 3.611636 2.940883 3.660670 4.397753 10 O 2.886430 2.149456 2.246279 4.012521 3.622206 11 C 2.537210 2.808467 1.538809 3.962659 4.184226 12 H 2.228996 2.841279 2.822706 1.096626 2.241023 13 H 2.235493 3.048858 3.562447 1.095435 2.245628 14 H 2.902811 2.198678 4.117455 2.243130 1.098739 15 H 3.126193 2.210569 3.792720 2.261917 1.096279 16 H 2.273292 3.199661 1.086986 3.074577 3.930278 17 H 3.176001 2.405990 2.391200 3.543932 3.185169 18 H 2.730970 3.175683 2.267413 4.270883 4.526759 19 H 3.526103 3.748727 2.245790 4.875002 5.115951 20 H 3.285304 2.308313 3.635890 4.257273 3.496918 21 H 2.197785 3.171084 3.586659 2.691731 3.296583 6 7 8 9 10 6 C 0.000000 7 C 2.095134 0.000000 8 C 3.516288 3.268918 0.000000 9 O 4.080692 3.796635 1.214998 0.000000 10 O 1.579851 1.458810 3.683495 3.920744 0.000000 11 C 2.166432 2.575089 3.035139 2.893004 1.598882 12 H 3.040538 4.249162 3.383179 4.355492 4.423827 13 H 3.949144 4.334653 2.645655 3.779189 4.940277 14 H 3.613745 3.166655 3.514870 4.677021 4.290430 15 H 2.921143 3.397296 4.310134 5.408803 4.063561 16 H 2.331956 3.910841 3.239408 3.441497 3.187271 17 H 1.066982 2.860344 4.551610 5.120864 2.220253 18 H 3.020006 2.752100 2.657803 2.208605 2.218644 19 H 2.765701 3.424268 4.044290 3.741288 2.143698 20 H 3.114457 1.046135 3.479854 3.859660 2.176267 21 H 4.271714 3.761307 1.104122 2.015350 4.488996 11 12 13 14 15 11 C 0.000000 12 H 4.301912 0.000000 13 H 4.766920 1.768212 0.000000 14 H 4.901922 3.086233 2.469497 0.000000 15 H 4.811799 2.489017 2.974611 1.769219 0.000000 16 H 2.268379 2.861084 3.873219 4.880852 4.368347 17 H 2.975404 3.435113 4.638282 4.180396 3.066268 18 H 1.090608 4.804784 4.888132 5.048656 5.323888 19 H 1.085881 5.051409 5.719655 5.901040 5.621840 20 H 3.093870 5.081319 4.870980 3.578600 4.187060 21 H 4.068054 3.661502 2.395698 3.209750 4.376223 16 17 18 19 20 16 H 0.000000 17 H 2.853083 0.000000 18 H 3.003224 3.940047 0.000000 19 H 2.598143 3.280631 1.815311 0.000000 20 H 4.720813 3.886991 2.917380 3.924773 0.000000 21 H 4.204561 5.274566 3.644358 5.107168 3.829313 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657640 0.479275 0.314483 2 6 0 -0.386467 -0.953032 -0.481696 3 6 0 0.567791 0.168241 1.203211 4 6 0 -2.041383 -0.123245 0.651444 5 6 0 -1.849320 -1.296523 -0.359410 6 6 0 0.599513 -1.298161 0.692806 7 6 0 0.742617 -1.000287 -1.376101 8 6 0 -0.710181 1.768522 -0.422738 9 8 0 0.159670 2.615501 -0.375759 10 8 0 1.757514 -0.964572 -0.328802 11 6 0 1.876155 0.433490 0.437861 12 1 0 -2.142744 -0.448084 1.693938 13 1 0 -2.889731 0.532050 0.425900 14 1 0 -2.417930 -1.178028 -1.292078 15 1 0 -2.064075 -2.298235 0.030821 16 1 0 0.521569 0.429285 2.257374 17 1 0 0.763718 -2.214897 1.213463 18 1 0 1.892840 1.249518 -0.285496 19 1 0 2.797486 0.350944 1.006608 20 1 0 0.962341 -0.617815 -2.324698 21 1 0 -1.607458 1.918147 -1.048509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5409009 1.4928278 1.0133070 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.22850 -1.15779 -1.11297 -1.00546 -0.94429 Alpha occ. eigenvalues -- -0.90313 -0.85067 -0.80384 -0.77049 -0.73527 Alpha occ. eigenvalues -- -0.66009 -0.64611 -0.62684 -0.62319 -0.58583 Alpha occ. eigenvalues -- -0.55368 -0.54718 -0.53702 -0.52448 -0.51672 Alpha occ. eigenvalues -- -0.49969 -0.47829 -0.47349 -0.46015 -0.43487 Alpha occ. eigenvalues -- -0.41874 -0.40732 -0.36540 -0.28383 Alpha virt. eigenvalues -- 0.00331 0.01469 0.04743 0.07989 0.08770 Alpha virt. eigenvalues -- 0.09375 0.10697 0.11911 0.12138 0.13601 Alpha virt. eigenvalues -- 0.13909 0.14415 0.16003 0.17443 0.18474 Alpha virt. eigenvalues -- 0.18649 0.18695 0.19184 0.19481 0.20045 Alpha virt. eigenvalues -- 0.20542 0.21416 0.21463 0.21969 0.26126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286987 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.787276 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.103047 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.235445 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.313887 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.993730 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 4.461896 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.586527 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.491422 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.026309 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.218631 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857282 13 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.860583 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839820 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.846271 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849465 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.842006 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.812656 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.849275 0.000000 0.000000 20 H 0.000000 0.830990 0.000000 21 H 0.000000 0.000000 0.906496 Mulliken charges: 1 1 C -0.286987 2 C 0.212724 3 C -0.103047 4 C -0.235445 5 C -0.313887 6 C 0.006270 7 C -0.461896 8 C 0.413473 9 O -0.491422 10 O -0.026309 11 C -0.218631 12 H 0.142718 13 H 0.139417 14 H 0.160180 15 H 0.153729 16 H 0.150535 17 H 0.157994 18 H 0.187344 19 H 0.150725 20 H 0.169010 21 H 0.093504 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.286987 2 C 0.212724 3 C 0.047488 4 C 0.046690 5 C 0.000023 6 C 0.164264 7 C -0.292886 8 C 0.506977 9 O -0.491422 10 O -0.026309 11 C 0.119439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7434 Y= -1.7080 Z= 2.6251 Tot= 3.5844 N-N= 3.650158301387D+02 E-N=-6.555386859362D+02 KE=-3.598566344529D+01 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RPM6|ZDO|C9H10O2|YF2715|15-Dec-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-4.7564334668,-0.3337469457,-0.2611760765|C,-4.202 2135702,0.4406831802,1.0997200268|C,-4.0542104266,0.7488080544,-1.1115 980692|C,-6.1634187501,-0.0760751823,0.3264580686|C,-5.5790431943,0.35 46826581,1.7078506537|C,-3.8413853338,1.6361519014,0.1450568496|C,-2.7 968970721,0.3184340577,1.3949566448|C,-4.4452478081,-1.7655525725,-0.5 091866833|O,-3.6616966418,-2.1558509933,-1.3517631546|O,-2.3439788477, 1.1530241688,0.287504069|C,-2.5360555688,0.5022947268,-1.1602814156|H, -6.7207210291,0.7171454835,-0.1861864402|H,-6.8086793088,-0.9604254666 ,0.365713507|H,-5.6772582435,-0.4100388201,2.4906545222|H,-5.970258686 8,1.2940109371,2.1158210678|H,-4.5512674198,1.1026313837,-2.0111992707 |H,-3.9471712565,2.6890149622,0.28195086|H,-2.1815728454,-0.5290462525 ,-1.1500794569|H,-1.9603674175,1.1429361154,-1.8215674955|H,-2.1729327 8,-0.4349349416,1.7657693005|H,-4.9724945421,-2.4830872247,0.143683742 6||Version=EM64W-G09RevD.01|State=1-A|HF=0.0983446|RMSD=8.888e-009|RMS F=2.048e-005|Dipole=-1.087441,0.8924157,-0.0986304|PG=C01 [X(C9H10O2)] ||@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 21:17:46 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.7564334668,-0.3337469457,-0.2611760765 C,0,-4.2022135702,0.4406831802,1.0997200268 C,0,-4.0542104266,0.7488080544,-1.1115980692 C,0,-6.1634187501,-0.0760751823,0.3264580686 C,0,-5.5790431943,0.3546826581,1.7078506537 C,0,-3.8413853338,1.6361519014,0.1450568496 C,0,-2.7968970721,0.3184340577,1.3949566448 C,0,-4.4452478081,-1.7655525725,-0.5091866833 O,0,-3.6616966418,-2.1558509933,-1.3517631546 O,0,-2.3439788477,1.1530241688,0.287504069 C,0,-2.5360555688,0.5022947268,-1.1602814156 H,0,-6.7207210291,0.7171454835,-0.1861864402 H,0,-6.8086793088,-0.9604254666,0.365713507 H,0,-5.6772582435,-0.4100388201,2.4906545222 H,0,-5.9702586868,1.2940109371,2.1158210678 H,0,-4.5512674198,1.1026313837,-2.0111992707 H,0,-3.9471712565,2.6890149622,0.28195086 H,0,-2.1815728454,-0.5290462525,-1.1500794569 H,0,-1.9603674175,1.1429361154,-1.8215674955 H,0,-2.17293278,-0.4349349416,1.7657693005 H,0,-4.9724945421,-2.4830872247,0.1436837426 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.661 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5454 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5464 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.4861 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5076 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.5719 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.4412 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.553 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.087 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5605 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0966 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0954 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0963 calculate D2E/DX2 analytically ! ! R15 R(6,17) 1.067 calculate D2E/DX2 analytically ! ! R16 R(7,8) 3.2689 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.4588 calculate D2E/DX2 analytically ! ! R18 R(7,20) 1.0461 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.215 calculate D2E/DX2 analytically ! ! R20 R(8,21) 1.1041 calculate D2E/DX2 analytically ! ! R21 R(9,11) 2.893 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.5989 calculate D2E/DX2 analytically ! ! R23 R(11,18) 1.0906 calculate D2E/DX2 analytically ! ! R24 R(11,19) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 88.4326 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 85.0982 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 121.0698 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.386 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 119.2047 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 114.487 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 89.9527 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 86.1916 calculate D2E/DX2 analytically ! ! A9 A(1,2,7) 116.9784 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 119.8689 calculate D2E/DX2 analytically ! ! A11 A(5,2,7) 143.4224 calculate D2E/DX2 analytically ! ! A12 A(6,2,7) 87.9994 calculate D2E/DX2 analytically ! ! A13 A(1,3,6) 90.9875 calculate D2E/DX2 analytically ! ! A14 A(1,3,16) 118.4024 calculate D2E/DX2 analytically ! ! A15 A(6,3,16) 123.1176 calculate D2E/DX2 analytically ! ! A16 A(1,4,5) 92.3878 calculate D2E/DX2 analytically ! ! A17 A(1,4,12) 113.908 calculate D2E/DX2 analytically ! ! A18 A(1,4,13) 114.522 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 113.8568 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 114.3116 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 107.5386 calculate D2E/DX2 analytically ! ! A22 A(2,5,4) 90.0381 calculate D2E/DX2 analytically ! ! A23 A(2,5,14) 114.1248 calculate D2E/DX2 analytically ! ! A24 A(2,5,15) 115.286 calculate D2E/DX2 analytically ! ! A25 A(4,5,14) 113.8959 calculate D2E/DX2 analytically ! ! A26 A(4,5,15) 115.6136 calculate D2E/DX2 analytically ! ! A27 A(14,5,15) 107.4169 calculate D2E/DX2 analytically ! ! A28 A(2,6,3) 91.4576 calculate D2E/DX2 analytically ! ! A29 A(2,6,17) 130.5266 calculate D2E/DX2 analytically ! ! A30 A(3,6,17) 130.8467 calculate D2E/DX2 analytically ! ! A31 A(2,7,8) 56.1549 calculate D2E/DX2 analytically ! ! A32 A(2,7,10) 95.6642 calculate D2E/DX2 analytically ! ! A33 A(2,7,20) 135.6679 calculate D2E/DX2 analytically ! ! A34 A(8,7,10) 94.5355 calculate D2E/DX2 analytically ! ! A35 A(8,7,20) 92.7585 calculate D2E/DX2 analytically ! ! A36 A(10,7,20) 119.7295 calculate D2E/DX2 analytically ! ! A37 A(1,8,7) 52.7094 calculate D2E/DX2 analytically ! ! A38 A(1,8,9) 124.0752 calculate D2E/DX2 analytically ! ! A39 A(1,8,21) 115.3065 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 106.4724 calculate D2E/DX2 analytically ! ! A41 A(7,8,21) 108.099 calculate D2E/DX2 analytically ! ! A42 A(9,8,21) 120.6141 calculate D2E/DX2 analytically ! ! A43 A(8,9,11) 84.8288 calculate D2E/DX2 analytically ! ! A44 A(7,10,11) 114.6623 calculate D2E/DX2 analytically ! ! A45 A(9,11,10) 118.7263 calculate D2E/DX2 analytically ! ! A46 A(9,11,18) 42.115 calculate D2E/DX2 analytically ! ! A47 A(9,11,19) 135.0766 calculate D2E/DX2 analytically ! ! A48 A(10,11,18) 109.7159 calculate D2E/DX2 analytically ! ! A49 A(10,11,19) 104.3375 calculate D2E/DX2 analytically ! ! A50 A(18,11,19) 113.0349 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 132.6209 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 12.6755 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,7) -73.1299 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) 11.9426 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -108.0028 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,7) 166.1918 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,5) -103.7798 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,6) 136.2748 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,7) 50.4694 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,6) -12.805 calculate D2E/DX2 analytically ! ! D11 D(2,1,3,16) -141.8948 calculate D2E/DX2 analytically ! ! D12 D(4,1,3,6) 70.5835 calculate D2E/DX2 analytically ! ! D13 D(4,1,3,16) -58.5063 calculate D2E/DX2 analytically ! ! D14 D(8,1,3,6) -137.9862 calculate D2E/DX2 analytically ! ! D15 D(8,1,3,16) 92.924 calculate D2E/DX2 analytically ! ! D16 D(2,1,4,5) -11.542 calculate D2E/DX2 analytically ! ! D17 D(2,1,4,12) 105.9279 calculate D2E/DX2 analytically ! ! D18 D(2,1,4,13) -129.7017 calculate D2E/DX2 analytically ! ! D19 D(3,1,4,5) -96.8319 calculate D2E/DX2 analytically ! ! D20 D(3,1,4,12) 20.6379 calculate D2E/DX2 analytically ! ! D21 D(3,1,4,13) 145.0084 calculate D2E/DX2 analytically ! ! D22 D(8,1,4,5) 110.4709 calculate D2E/DX2 analytically ! ! D23 D(8,1,4,12) -132.0593 calculate D2E/DX2 analytically ! ! D24 D(8,1,4,13) -7.6888 calculate D2E/DX2 analytically ! ! D25 D(2,1,8,7) -22.3897 calculate D2E/DX2 analytically ! ! D26 D(2,1,8,9) -107.5238 calculate D2E/DX2 analytically ! ! D27 D(2,1,8,21) 71.7308 calculate D2E/DX2 analytically ! ! D28 D(3,1,8,7) 85.0809 calculate D2E/DX2 analytically ! ! D29 D(3,1,8,9) -0.0531 calculate D2E/DX2 analytically ! ! D30 D(3,1,8,21) 179.2015 calculate D2E/DX2 analytically ! ! D31 D(4,1,8,7) -121.8753 calculate D2E/DX2 analytically ! ! D32 D(4,1,8,9) 152.9906 calculate D2E/DX2 analytically ! ! D33 D(4,1,8,21) -27.7548 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,4) -11.7888 calculate D2E/DX2 analytically ! ! D35 D(1,2,5,14) 104.5795 calculate D2E/DX2 analytically ! ! D36 D(1,2,5,15) -130.3712 calculate D2E/DX2 analytically ! ! D37 D(6,2,5,4) 73.7912 calculate D2E/DX2 analytically ! ! D38 D(6,2,5,14) -169.8405 calculate D2E/DX2 analytically ! ! D39 D(6,2,5,15) -44.7913 calculate D2E/DX2 analytically ! ! D40 D(7,2,5,4) -151.2678 calculate D2E/DX2 analytically ! ! D41 D(7,2,5,14) -34.8995 calculate D2E/DX2 analytically ! ! D42 D(7,2,5,15) 90.1497 calculate D2E/DX2 analytically ! ! D43 D(1,2,6,3) -12.6117 calculate D2E/DX2 analytically ! ! D44 D(1,2,6,17) 139.3325 calculate D2E/DX2 analytically ! ! D45 D(5,2,6,3) -100.3661 calculate D2E/DX2 analytically ! ! D46 D(5,2,6,17) 51.578 calculate D2E/DX2 analytically ! ! D47 D(7,2,6,3) 104.5988 calculate D2E/DX2 analytically ! ! D48 D(7,2,6,17) -103.457 calculate D2E/DX2 analytically ! ! D49 D(1,2,7,8) -21.1988 calculate D2E/DX2 analytically ! ! D50 D(1,2,7,10) 70.4726 calculate D2E/DX2 analytically ! ! D51 D(1,2,7,20) -74.0792 calculate D2E/DX2 analytically ! ! D52 D(5,2,7,8) 111.9932 calculate D2E/DX2 analytically ! ! D53 D(5,2,7,10) -156.3354 calculate D2E/DX2 analytically ! ! D54 D(5,2,7,20) 59.1128 calculate D2E/DX2 analytically ! ! D55 D(6,2,7,8) -105.8996 calculate D2E/DX2 analytically ! ! D56 D(6,2,7,10) -14.2282 calculate D2E/DX2 analytically ! ! D57 D(6,2,7,20) -158.7799 calculate D2E/DX2 analytically ! ! D58 D(1,3,6,2) 13.544 calculate D2E/DX2 analytically ! ! D59 D(1,3,6,17) -138.253 calculate D2E/DX2 analytically ! ! D60 D(16,3,6,2) 138.9416 calculate D2E/DX2 analytically ! ! D61 D(16,3,6,17) -12.8554 calculate D2E/DX2 analytically ! ! D62 D(1,4,5,2) 12.6878 calculate D2E/DX2 analytically ! ! D63 D(1,4,5,14) -103.8853 calculate D2E/DX2 analytically ! ! D64 D(1,4,5,15) 130.9824 calculate D2E/DX2 analytically ! ! D65 D(12,4,5,2) -104.8256 calculate D2E/DX2 analytically ! ! D66 D(12,4,5,14) 138.6013 calculate D2E/DX2 analytically ! ! D67 D(12,4,5,15) 13.469 calculate D2E/DX2 analytically ! ! D68 D(13,4,5,2) 131.0252 calculate D2E/DX2 analytically ! ! D69 D(13,4,5,14) 14.4521 calculate D2E/DX2 analytically ! ! D70 D(13,4,5,15) -110.6802 calculate D2E/DX2 analytically ! ! D71 D(2,7,8,1) 26.9197 calculate D2E/DX2 analytically ! ! D72 D(2,7,8,9) 147.531 calculate D2E/DX2 analytically ! ! D73 D(2,7,8,21) -81.5241 calculate D2E/DX2 analytically ! ! D74 D(10,7,8,1) -66.8654 calculate D2E/DX2 analytically ! ! D75 D(10,7,8,9) 53.7459 calculate D2E/DX2 analytically ! ! D76 D(10,7,8,21) -175.3092 calculate D2E/DX2 analytically ! ! D77 D(20,7,8,1) 173.0113 calculate D2E/DX2 analytically ! ! D78 D(20,7,8,9) -66.3774 calculate D2E/DX2 analytically ! ! D79 D(20,7,8,21) 64.5675 calculate D2E/DX2 analytically ! ! D80 D(2,7,10,11) -70.0003 calculate D2E/DX2 analytically ! ! D81 D(8,7,10,11) -13.6128 calculate D2E/DX2 analytically ! ! D82 D(20,7,10,11) 82.1779 calculate D2E/DX2 analytically ! ! D83 D(1,8,9,11) 22.0974 calculate D2E/DX2 analytically ! ! D84 D(7,8,9,11) -33.6571 calculate D2E/DX2 analytically ! ! D85 D(21,8,9,11) -157.1196 calculate D2E/DX2 analytically ! ! D86 D(8,9,11,10) 43.0809 calculate D2E/DX2 analytically ! ! D87 D(8,9,11,18) 131.2126 calculate D2E/DX2 analytically ! ! D88 D(8,9,11,19) -155.2169 calculate D2E/DX2 analytically ! ! D89 D(7,10,11,9) -1.187 calculate D2E/DX2 analytically ! ! D90 D(7,10,11,18) -46.5851 calculate D2E/DX2 analytically ! ! D91 D(7,10,11,19) -167.9587 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 -4.756433 -0.333747 -0.261176 2 6 0 -4.202214 0.440683 1.099720 3 6 0 -4.054210 0.748808 -1.111598 4 6 0 -6.163419 -0.076075 0.326458 5 6 0 -5.579043 0.354683 1.707851 6 6 0 -3.841385 1.636152 0.145057 7 6 0 -2.796897 0.318434 1.394957 8 6 0 -4.445248 -1.765553 -0.509187 9 8 0 -3.661697 -2.155851 -1.351763 10 8 0 -2.343979 1.153024 0.287504 11 6 0 -2.536056 0.502295 -1.160281 12 1 0 -6.720721 0.717145 -0.186186 13 1 0 -6.808679 -0.960425 0.365714 14 1 0 -5.677258 -0.410039 2.490655 15 1 0 -5.970259 1.294011 2.115821 16 1 0 -4.551267 1.102631 -2.011199 17 1 0 -3.947171 2.689015 0.281951 18 1 0 -2.181573 -0.529046 -1.150079 19 1 0 -1.960367 1.142936 -1.821567 20 1 0 -2.172933 -0.434935 1.765769 21 1 0 -4.972495 -2.483087 0.143684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.661006 0.000000 3 C 1.545400 2.237582 0.000000 4 C 1.546388 2.170553 2.682759 0.000000 5 C 2.242251 1.507607 3.229511 1.560542 0.000000 6 C 2.209715 1.571854 1.553015 2.890755 2.665322 7 C 2.647244 1.441188 2.837054 3.553983 2.799920 8 C 1.486073 2.741372 2.614922 2.550441 3.270496 9 O 2.389120 3.611636 2.940883 3.660670 4.397753 10 O 2.886430 2.149456 2.246279 4.012521 3.622206 11 C 2.537210 2.808467 1.538809 3.962659 4.184226 12 H 2.228996 2.841279 2.822706 1.096626 2.241023 13 H 2.235493 3.048858 3.562447 1.095435 2.245628 14 H 2.902811 2.198678 4.117455 2.243130 1.098739 15 H 3.126193 2.210569 3.792720 2.261917 1.096279 16 H 2.273292 3.199661 1.086986 3.074577 3.930278 17 H 3.176001 2.405990 2.391200 3.543932 3.185169 18 H 2.730970 3.175683 2.267413 4.270883 4.526759 19 H 3.526103 3.748727 2.245790 4.875002 5.115951 20 H 3.285304 2.308313 3.635890 4.257273 3.496918 21 H 2.197785 3.171084 3.586659 2.691731 3.296583 6 7 8 9 10 6 C 0.000000 7 C 2.095134 0.000000 8 C 3.516288 3.268918 0.000000 9 O 4.080692 3.796635 1.214998 0.000000 10 O 1.579851 1.458810 3.683495 3.920744 0.000000 11 C 2.166432 2.575089 3.035139 2.893004 1.598882 12 H 3.040538 4.249162 3.383179 4.355492 4.423827 13 H 3.949144 4.334653 2.645655 3.779189 4.940277 14 H 3.613745 3.166655 3.514870 4.677021 4.290430 15 H 2.921143 3.397296 4.310134 5.408803 4.063561 16 H 2.331956 3.910841 3.239408 3.441497 3.187271 17 H 1.066982 2.860344 4.551610 5.120864 2.220253 18 H 3.020006 2.752100 2.657803 2.208605 2.218644 19 H 2.765701 3.424268 4.044290 3.741288 2.143698 20 H 3.114457 1.046135 3.479854 3.859660 2.176267 21 H 4.271714 3.761307 1.104122 2.015350 4.488996 11 12 13 14 15 11 C 0.000000 12 H 4.301912 0.000000 13 H 4.766920 1.768212 0.000000 14 H 4.901922 3.086233 2.469497 0.000000 15 H 4.811799 2.489017 2.974611 1.769219 0.000000 16 H 2.268379 2.861084 3.873219 4.880852 4.368347 17 H 2.975404 3.435113 4.638282 4.180396 3.066268 18 H 1.090608 4.804784 4.888132 5.048656 5.323888 19 H 1.085881 5.051409 5.719655 5.901040 5.621840 20 H 3.093870 5.081319 4.870980 3.578600 4.187060 21 H 4.068054 3.661502 2.395698 3.209750 4.376223 16 17 18 19 20 16 H 0.000000 17 H 2.853083 0.000000 18 H 3.003224 3.940047 0.000000 19 H 2.598143 3.280631 1.815311 0.000000 20 H 4.720813 3.886991 2.917380 3.924773 0.000000 21 H 4.204561 5.274566 3.644358 5.107168 3.829313 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657640 0.479275 0.314483 2 6 0 -0.386467 -0.953032 -0.481696 3 6 0 0.567791 0.168241 1.203211 4 6 0 -2.041383 -0.123245 0.651444 5 6 0 -1.849320 -1.296523 -0.359410 6 6 0 0.599513 -1.298161 0.692806 7 6 0 0.742617 -1.000287 -1.376101 8 6 0 -0.710181 1.768522 -0.422738 9 8 0 0.159670 2.615501 -0.375759 10 8 0 1.757514 -0.964572 -0.328802 11 6 0 1.876155 0.433490 0.437861 12 1 0 -2.142744 -0.448084 1.693938 13 1 0 -2.889731 0.532050 0.425900 14 1 0 -2.417930 -1.178028 -1.292078 15 1 0 -2.064075 -2.298235 0.030821 16 1 0 0.521569 0.429285 2.257374 17 1 0 0.763718 -2.214897 1.213463 18 1 0 1.892840 1.249518 -0.285496 19 1 0 2.797486 0.350944 1.006608 20 1 0 0.962341 -0.617815 -2.324698 21 1 0 -1.607458 1.918147 -1.048509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5409009 1.4928278 1.0133070 Standard basis: VSTO-6G (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A symmetry. There are 54 symmetry adapted basis functions of A symmetry. 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 365.0158301387 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= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo.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=908899. 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) = 0.983446481183E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 54 NOA= 29 NOB= 29 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 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=888771. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 66. LinEq1: Iter= 0 NonCon= 66 RMS=2.08D-01 Max=2.45D+00 NDo= 66 AX will form 66 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.95D-02 Max=3.38D-01 NDo= 66 LinEq1: Iter= 2 NonCon= 66 RMS=1.03D-02 Max=1.67D-01 NDo= 66 LinEq1: Iter= 3 NonCon= 66 RMS=2.11D-03 Max=1.74D-02 NDo= 66 LinEq1: Iter= 4 NonCon= 66 RMS=3.77D-04 Max=3.38D-03 NDo= 66 LinEq1: Iter= 5 NonCon= 66 RMS=7.66D-05 Max=6.89D-04 NDo= 66 LinEq1: Iter= 6 NonCon= 66 RMS=1.78D-05 Max=1.32D-04 NDo= 66 LinEq1: Iter= 7 NonCon= 66 RMS=3.34D-06 Max=2.23D-05 NDo= 66 LinEq1: Iter= 8 NonCon= 30 RMS=6.54D-07 Max=7.39D-06 NDo= 66 LinEq1: Iter= 9 NonCon= 3 RMS=1.21D-07 Max=1.08D-06 NDo= 66 LinEq1: Iter= 10 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 66 LinEq1: Iter= 11 NonCon= 0 RMS=2.73D-09 Max=2.48D-08 NDo= 66 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 79.09 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.22850 -1.15779 -1.11297 -1.00546 -0.94429 Alpha occ. eigenvalues -- -0.90313 -0.85067 -0.80384 -0.77049 -0.73527 Alpha occ. eigenvalues -- -0.66009 -0.64611 -0.62684 -0.62319 -0.58583 Alpha occ. eigenvalues -- -0.55368 -0.54718 -0.53702 -0.52448 -0.51672 Alpha occ. eigenvalues -- -0.49969 -0.47829 -0.47349 -0.46015 -0.43487 Alpha occ. eigenvalues -- -0.41874 -0.40732 -0.36540 -0.28383 Alpha virt. eigenvalues -- 0.00331 0.01469 0.04743 0.07989 0.08770 Alpha virt. eigenvalues -- 0.09375 0.10697 0.11911 0.12138 0.13601 Alpha virt. eigenvalues -- 0.13909 0.14415 0.16003 0.17443 0.18474 Alpha virt. eigenvalues -- 0.18649 0.18695 0.19184 0.19481 0.20045 Alpha virt. eigenvalues -- 0.20542 0.21416 0.21463 0.21969 0.26126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286987 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.787276 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.103047 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.235445 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.313887 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.993730 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 4.461896 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.586527 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.491422 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.026309 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.218631 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857282 13 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.860583 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839820 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.846271 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849465 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.842006 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.812656 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.849275 0.000000 0.000000 20 H 0.000000 0.830990 0.000000 21 H 0.000000 0.000000 0.906496 Mulliken charges: 1 1 C -0.286987 2 C 0.212724 3 C -0.103047 4 C -0.235445 5 C -0.313887 6 C 0.006270 7 C -0.461896 8 C 0.413473 9 O -0.491422 10 O -0.026309 11 C -0.218631 12 H 0.142718 13 H 0.139417 14 H 0.160180 15 H 0.153729 16 H 0.150535 17 H 0.157994 18 H 0.187344 19 H 0.150725 20 H 0.169010 21 H 0.093504 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.286987 2 C 0.212724 3 C 0.047488 4 C 0.046690 5 C 0.000023 6 C 0.164264 7 C -0.292886 8 C 0.506977 9 O -0.491422 10 O -0.026309 11 C 0.119439 APT charges: 1 1 C -0.720784 2 C 0.738953 3 C -0.119827 4 C -0.191175 5 C -0.363720 6 C 0.050239 7 C -0.849966 8 C 0.888791 9 O -0.685438 10 O 0.141240 11 C -0.356771 12 H 0.134688 13 H 0.138295 14 H 0.169784 15 H 0.160815 16 H 0.136115 17 H 0.139585 18 H 0.150920 19 H 0.162465 20 H 0.252875 21 H 0.022909 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.720784 2 C 0.738953 3 C 0.016288 4 C 0.081808 5 C -0.033121 6 C 0.189824 7 C -0.597091 8 C 0.911700 9 O -0.685438 10 O 0.141240 11 C -0.043386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7434 Y= -1.7080 Z= 2.6251 Tot= 3.5844 N-N= 3.650158301387D+02 E-N=-6.555386859371D+02 KE=-3.598566344473D+01 Exact polarizability: 82.168 6.908 83.607 8.141 9.436 71.495 Approx polarizability: 61.373 9.140 61.346 5.191 9.445 54.985 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6785 -0.4381 -0.0235 2.0201 2.6288 2.9355 Low frequencies --- 65.9222 173.0483 177.5025 Diagonal vibrational polarizability: 22.4005690 42.5765620 71.9580239 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 -- 65.9220 173.0483 177.5025 Red. masses -- 4.5085 2.7616 3.6989 Frc consts -- 0.0115 0.0487 0.0687 IR Inten -- 10.9189 1.8261 3.0838 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.09 -0.02 0.04 -0.03 -0.07 -0.02 -0.05 2 6 0.00 -0.05 0.02 0.03 -0.01 -0.02 -0.02 -0.06 0.02 3 6 0.03 0.04 -0.06 0.01 0.07 -0.07 -0.06 0.04 -0.03 4 6 0.01 0.07 -0.06 0.01 -0.05 -0.04 -0.09 0.01 -0.12 5 6 -0.01 -0.02 0.04 0.03 -0.01 -0.07 0.01 -0.18 0.13 6 6 0.00 0.01 0.04 -0.03 0.04 0.05 0.04 0.04 -0.01 7 6 0.00 -0.15 0.02 0.04 -0.15 0.03 -0.06 0.01 -0.02 8 6 0.07 -0.02 -0.14 -0.11 0.15 0.18 0.08 0.03 0.03 9 8 -0.17 0.20 0.31 0.02 0.03 0.03 0.22 -0.10 0.13 10 8 0.00 -0.08 0.00 0.02 -0.09 0.06 -0.02 0.10 -0.05 11 6 0.03 -0.02 -0.10 -0.01 0.00 -0.14 -0.08 0.10 -0.05 12 1 -0.01 0.17 -0.03 0.04 -0.09 -0.05 -0.23 0.22 -0.07 13 1 0.04 0.08 -0.13 -0.02 -0.08 -0.01 -0.06 -0.03 -0.36 14 1 0.00 -0.09 0.03 0.06 0.03 -0.08 -0.03 -0.46 0.12 15 1 -0.02 0.02 0.13 0.02 -0.03 -0.12 0.14 -0.11 0.36 16 1 0.05 0.13 -0.08 0.06 0.16 -0.09 -0.07 0.06 -0.04 17 1 -0.01 0.04 0.10 -0.09 0.08 0.13 0.12 0.06 0.01 18 1 0.03 -0.08 -0.15 -0.06 -0.10 -0.26 -0.08 0.10 -0.04 19 1 0.03 0.01 -0.11 0.01 0.12 -0.14 -0.07 0.13 -0.05 20 1 0.00 -0.24 -0.02 0.12 -0.29 -0.01 -0.13 0.02 -0.03 21 1 0.34 -0.26 -0.58 -0.30 0.39 0.52 0.12 0.23 0.04 4 5 6 A A A Frequencies -- 255.9754 306.8727 359.2110 Red. masses -- 2.6145 2.8370 3.2654 Frc consts -- 0.1009 0.1574 0.2482 IR Inten -- 5.7662 2.8762 1.6414 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.06 0.05 -0.04 0.11 -0.05 0.00 0.07 2 6 0.01 0.03 -0.04 0.03 -0.07 0.11 0.00 0.10 0.07 3 6 -0.02 -0.06 -0.01 0.06 -0.09 0.07 0.10 0.11 -0.04 4 6 0.01 0.06 -0.06 -0.09 0.14 -0.16 -0.10 -0.02 -0.08 5 6 0.05 -0.11 0.14 -0.01 0.07 -0.05 0.03 -0.03 -0.04 6 6 -0.03 -0.04 -0.05 0.11 -0.07 0.03 -0.01 0.07 0.07 7 6 0.03 0.04 -0.04 -0.04 -0.04 0.03 -0.02 0.21 0.03 8 6 -0.05 0.10 0.05 -0.01 -0.04 0.10 -0.06 -0.06 -0.01 9 8 -0.07 0.13 -0.07 -0.07 0.03 -0.06 -0.03 -0.10 0.04 10 8 0.00 -0.06 -0.01 0.03 0.03 -0.05 -0.01 -0.11 0.01 11 6 0.05 -0.11 0.10 -0.02 0.03 -0.04 0.15 -0.11 -0.09 12 1 -0.08 0.25 -0.01 -0.41 0.23 -0.17 -0.26 0.00 -0.09 13 1 0.02 0.02 -0.25 0.05 0.24 -0.43 -0.06 -0.02 -0.23 14 1 -0.07 -0.40 0.19 0.15 0.05 -0.16 0.09 -0.12 -0.09 15 1 0.24 -0.05 0.39 -0.17 0.11 -0.01 0.09 -0.04 -0.03 16 1 -0.08 -0.10 0.00 0.13 -0.14 0.09 0.21 0.24 -0.07 17 1 -0.08 -0.07 -0.07 0.22 -0.08 -0.02 -0.10 0.10 0.16 18 1 0.14 -0.06 0.17 -0.15 0.05 -0.03 0.23 -0.18 -0.17 19 1 0.01 -0.23 0.16 0.05 0.10 -0.14 0.13 -0.14 -0.06 20 1 0.04 0.18 0.02 -0.13 -0.11 -0.01 -0.04 0.53 0.15 21 1 -0.19 0.15 0.24 -0.11 -0.08 0.22 -0.01 -0.08 -0.09 7 8 9 A A A Frequencies -- 407.9196 423.1386 462.1846 Red. masses -- 2.4533 5.2238 1.9835 Frc consts -- 0.2405 0.5511 0.2496 IR Inten -- 7.9635 29.1060 19.3902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.11 -0.03 -0.06 -0.08 -0.03 0.04 0.12 2 6 0.03 0.08 -0.05 0.03 0.08 -0.11 0.01 0.17 -0.04 3 6 -0.02 -0.09 0.05 -0.02 -0.03 -0.09 0.02 0.03 0.06 4 6 0.00 0.00 0.02 -0.07 0.22 0.06 -0.05 -0.03 -0.01 5 6 0.07 -0.01 0.04 -0.04 0.17 0.12 0.07 0.00 -0.01 6 6 -0.06 -0.07 -0.02 0.03 -0.02 -0.12 -0.02 0.08 -0.04 7 6 0.06 0.08 0.00 0.19 -0.04 -0.01 -0.02 -0.09 -0.03 8 6 0.07 -0.02 0.00 -0.19 -0.08 -0.03 0.00 -0.03 0.01 9 8 0.02 0.05 -0.03 -0.05 -0.26 0.11 -0.01 -0.03 0.00 10 8 0.02 -0.07 0.08 0.14 -0.01 0.06 -0.01 0.00 -0.05 11 6 -0.15 0.02 -0.15 0.01 0.04 0.00 0.03 -0.01 0.05 12 1 -0.07 0.01 0.02 -0.13 0.35 0.09 -0.17 -0.03 -0.03 13 1 -0.01 -0.03 -0.05 0.00 0.28 -0.01 -0.04 -0.04 -0.11 14 1 -0.03 -0.13 0.08 -0.15 0.08 0.18 -0.01 -0.14 0.03 15 1 0.22 -0.02 0.10 0.02 0.21 0.26 0.27 -0.04 0.03 16 1 0.10 -0.16 0.07 -0.07 -0.08 -0.08 0.07 -0.03 0.08 17 1 -0.20 -0.12 -0.08 -0.07 -0.06 -0.15 -0.09 0.03 -0.11 18 1 -0.42 -0.11 -0.33 -0.02 -0.02 -0.07 0.07 0.04 0.11 19 1 -0.05 0.40 -0.27 -0.03 0.18 0.08 0.03 -0.15 0.03 20 1 0.20 0.15 0.06 0.29 -0.02 0.02 0.11 -0.75 -0.25 21 1 0.16 -0.16 -0.17 -0.23 0.08 0.08 0.08 -0.14 -0.14 10 11 12 A A A Frequencies -- 556.7340 586.8186 611.6864 Red. masses -- 4.5716 5.4145 2.0350 Frc consts -- 0.8349 1.0985 0.4486 IR Inten -- 8.7225 1.1672 238.3163 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.11 -0.04 0.07 0.10 -0.03 0.01 0.00 -0.04 2 6 -0.07 0.00 -0.14 0.17 -0.03 0.04 0.00 -0.07 0.00 3 6 0.15 0.03 0.10 -0.12 0.03 0.14 0.00 -0.02 -0.04 4 6 0.18 0.03 -0.09 0.19 0.10 -0.03 0.05 0.02 -0.01 5 6 -0.06 -0.05 -0.04 0.25 0.08 0.00 -0.02 -0.02 0.01 6 6 -0.19 0.05 0.03 0.02 0.03 0.15 -0.02 -0.05 0.04 7 6 0.00 -0.01 -0.05 -0.08 0.01 -0.16 0.00 0.25 0.10 8 6 0.02 -0.12 0.07 -0.14 0.01 -0.07 -0.02 0.00 -0.01 9 8 -0.05 -0.07 0.02 -0.02 -0.13 0.06 0.00 -0.01 0.01 10 8 -0.18 0.09 0.10 -0.12 -0.05 -0.10 -0.01 -0.04 -0.03 11 6 0.06 0.12 0.00 -0.20 -0.11 0.01 0.00 0.01 0.00 12 1 0.08 0.11 -0.08 0.22 0.14 -0.01 0.08 0.04 0.00 13 1 0.30 0.18 -0.15 0.13 0.02 -0.04 0.04 0.02 0.01 14 1 -0.26 -0.22 0.07 0.35 0.12 -0.06 -0.02 0.01 0.01 15 1 0.07 -0.01 0.16 0.17 0.09 -0.02 -0.08 0.01 0.04 16 1 0.15 0.08 0.08 -0.17 0.13 0.11 -0.03 0.00 -0.04 17 1 -0.33 0.01 -0.01 0.13 0.08 0.22 0.07 -0.02 0.07 18 1 -0.07 0.13 0.01 -0.27 -0.06 0.05 -0.05 -0.02 -0.05 19 1 0.18 0.10 -0.22 -0.14 -0.17 -0.10 0.00 0.03 -0.02 20 1 0.08 0.06 -0.01 -0.15 0.16 -0.12 0.26 -0.86 -0.24 21 1 -0.13 -0.11 0.27 -0.13 0.08 -0.03 -0.05 0.06 0.05 13 14 15 A A A Frequencies -- 638.8882 690.4094 728.9140 Red. masses -- 5.0368 4.8927 5.1482 Frc consts -- 1.2113 1.3741 1.6116 IR Inten -- 160.8860 1.3206 42.5945 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.13 -0.23 0.00 0.21 0.04 0.01 -0.18 -0.14 2 6 -0.06 0.35 0.18 -0.04 0.02 0.10 0.04 0.14 0.01 3 6 0.08 -0.09 0.08 0.07 -0.11 -0.03 -0.06 -0.02 0.03 4 6 -0.04 -0.04 -0.01 0.11 0.00 -0.07 -0.11 -0.01 0.06 5 6 -0.01 -0.02 -0.05 0.04 -0.05 -0.04 0.03 0.05 0.02 6 6 0.11 -0.07 0.05 -0.09 -0.15 -0.06 -0.06 -0.07 0.15 7 6 -0.01 -0.03 0.12 -0.15 -0.05 0.10 0.04 0.01 -0.01 8 6 -0.02 0.06 -0.12 -0.18 0.13 -0.14 0.10 -0.06 0.02 9 8 0.02 0.00 0.02 0.01 -0.08 0.05 -0.01 0.05 -0.02 10 8 -0.07 -0.11 -0.08 0.07 0.20 0.13 0.03 0.27 0.04 11 6 -0.03 0.12 0.06 0.10 -0.08 -0.07 -0.04 -0.28 -0.20 12 1 0.19 -0.10 -0.01 0.20 -0.06 -0.07 -0.05 0.03 0.07 13 1 -0.05 -0.04 0.16 0.01 -0.11 -0.01 -0.08 0.02 0.09 14 1 0.05 -0.13 -0.08 0.10 -0.12 -0.08 0.03 0.04 0.02 15 1 0.20 -0.08 -0.08 0.02 -0.04 -0.01 0.18 0.00 -0.03 16 1 -0.13 -0.11 0.06 0.20 -0.31 0.02 -0.01 0.43 -0.10 17 1 0.05 -0.17 -0.13 -0.13 -0.31 -0.33 0.16 -0.11 -0.03 18 1 -0.29 0.04 -0.02 0.01 0.05 0.04 0.10 -0.03 0.07 19 1 0.07 0.31 -0.14 0.16 -0.02 -0.13 -0.04 -0.41 -0.13 20 1 -0.22 0.03 0.08 -0.22 -0.09 0.08 0.07 -0.25 -0.09 21 1 -0.19 0.27 0.19 -0.04 0.15 -0.29 -0.08 0.04 0.28 16 17 18 A A A Frequencies -- 774.0545 800.5019 819.6725 Red. masses -- 2.4630 3.5178 1.7013 Frc consts -- 0.8695 1.3282 0.6735 IR Inten -- 33.6396 46.2201 32.2725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.02 0.06 0.04 0.03 -0.01 -0.03 2 6 0.06 -0.03 0.04 -0.01 -0.06 -0.02 -0.03 0.01 -0.01 3 6 0.06 -0.03 -0.09 0.05 -0.03 0.10 0.00 0.02 0.10 4 6 -0.06 -0.02 0.09 -0.02 0.01 -0.04 0.04 -0.05 0.03 5 6 0.14 0.01 0.07 -0.09 -0.01 -0.02 -0.06 -0.08 0.05 6 6 -0.14 -0.09 0.03 -0.14 0.05 0.10 -0.01 0.09 -0.04 7 6 0.10 -0.02 0.01 0.25 -0.04 0.13 0.00 0.01 0.01 8 6 0.00 0.02 -0.02 -0.05 0.06 -0.03 -0.02 0.03 -0.04 9 8 0.01 0.01 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 10 8 -0.12 0.01 -0.05 0.04 0.02 -0.22 0.09 0.00 -0.02 11 6 0.04 0.12 0.00 -0.03 -0.04 -0.03 -0.02 -0.08 0.01 12 1 -0.29 0.25 0.12 0.14 -0.21 -0.07 -0.21 0.34 0.10 13 1 -0.05 -0.12 -0.31 -0.07 0.02 0.25 0.12 -0.06 -0.41 14 1 0.30 0.42 -0.02 -0.16 -0.27 0.01 -0.05 0.42 0.08 15 1 -0.05 -0.09 -0.33 -0.07 0.08 0.26 -0.26 -0.17 -0.39 16 1 0.07 -0.07 -0.07 0.17 -0.02 0.10 -0.03 0.01 0.10 17 1 -0.27 -0.13 -0.02 -0.02 0.08 0.11 -0.09 0.06 -0.07 18 1 0.14 0.22 0.14 -0.21 0.22 0.26 -0.24 -0.10 -0.04 19 1 0.04 -0.11 -0.04 0.12 -0.23 -0.32 0.08 0.12 -0.13 20 1 -0.02 0.02 -0.01 0.01 0.20 0.13 0.00 -0.02 0.00 21 1 0.01 0.05 -0.02 0.04 0.03 -0.15 -0.03 0.08 0.00 19 20 21 A A A Frequencies -- 838.6969 871.3950 918.8333 Red. masses -- 2.8395 1.7977 1.8163 Frc consts -- 1.1768 0.8042 0.9035 IR Inten -- 15.7572 16.9934 9.5106 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.04 -0.01 -0.03 -0.05 0.01 0.01 0.02 2 6 -0.04 0.09 0.07 0.05 -0.05 0.06 0.00 0.01 0.06 3 6 -0.08 0.07 -0.12 0.02 0.01 0.04 -0.01 0.09 0.06 4 6 0.14 0.02 -0.01 -0.07 0.03 -0.03 0.01 0.02 -0.05 5 6 0.02 -0.03 -0.04 0.05 0.01 0.04 -0.01 -0.05 0.05 6 6 -0.10 -0.04 -0.03 -0.12 0.06 -0.04 0.06 0.02 -0.13 7 6 -0.01 -0.02 0.15 -0.06 0.02 -0.05 0.08 0.01 0.03 8 6 0.05 -0.08 0.08 0.05 -0.05 0.00 0.01 -0.02 0.00 9 8 -0.03 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 10 8 0.11 -0.01 -0.10 0.09 0.00 -0.02 -0.09 -0.01 0.04 11 6 -0.12 0.02 -0.02 0.04 -0.01 0.05 -0.06 -0.01 -0.05 12 1 0.03 0.10 -0.01 0.23 -0.12 -0.02 0.21 -0.02 -0.02 13 1 0.23 0.11 -0.15 -0.19 -0.06 0.28 -0.07 -0.04 0.12 14 1 -0.01 -0.02 -0.01 0.36 -0.07 -0.17 0.33 0.03 -0.17 15 1 0.09 -0.05 -0.07 -0.18 0.10 0.14 -0.41 0.05 0.05 16 1 -0.07 0.18 -0.13 -0.03 -0.01 0.04 0.07 0.06 0.06 17 1 -0.27 -0.09 -0.09 -0.53 -0.02 -0.05 -0.01 -0.21 -0.50 18 1 0.28 -0.01 -0.02 -0.17 -0.09 -0.08 0.15 0.02 0.01 19 1 -0.39 -0.05 0.44 0.09 0.29 -0.01 -0.06 -0.37 -0.08 20 1 -0.31 0.08 0.11 -0.22 -0.08 -0.11 0.26 -0.03 0.06 21 1 0.00 -0.20 0.11 -0.07 0.04 0.18 -0.03 -0.01 0.07 22 23 24 A A A Frequencies -- 954.7274 966.9132 975.9195 Red. masses -- 1.4832 1.6825 1.2179 Frc consts -- 0.7965 0.9268 0.6834 IR Inten -- 37.1181 13.8306 2.6958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.01 -0.02 -0.05 -0.01 -0.01 -0.01 2 6 -0.03 0.03 -0.02 0.00 0.05 0.00 0.00 -0.03 0.00 3 6 -0.04 -0.06 -0.04 0.00 -0.03 -0.01 0.00 0.05 -0.02 4 6 0.01 0.05 -0.03 0.01 0.02 -0.06 0.01 -0.01 0.03 5 6 0.03 -0.02 0.00 -0.02 -0.03 0.04 0.01 0.02 -0.02 6 6 0.03 0.07 -0.01 0.00 -0.02 0.05 0.02 -0.04 -0.03 7 6 -0.04 0.00 0.06 0.03 -0.01 -0.03 -0.04 0.01 0.01 8 6 0.04 -0.07 0.06 -0.07 0.05 0.17 -0.01 0.01 0.04 9 8 -0.02 -0.01 0.00 0.01 -0.03 -0.04 0.01 0.00 -0.01 10 8 0.02 -0.02 0.03 -0.02 0.02 -0.02 0.03 -0.03 0.02 11 6 0.01 0.02 -0.04 0.04 -0.01 0.02 -0.01 0.00 0.04 12 1 0.33 0.23 0.07 0.31 0.17 0.04 -0.15 -0.06 -0.01 13 1 -0.18 -0.19 0.02 -0.13 -0.13 0.04 0.09 0.09 -0.03 14 1 0.03 0.11 0.00 0.10 0.10 -0.04 -0.06 -0.06 0.02 15 1 0.05 -0.06 -0.13 -0.21 0.00 -0.04 0.12 0.02 0.04 16 1 -0.14 -0.34 0.02 -0.08 0.19 -0.07 -0.18 0.49 -0.14 17 1 -0.05 0.22 0.27 0.08 -0.05 -0.03 -0.12 -0.19 -0.23 18 1 -0.10 0.30 0.27 -0.03 -0.13 -0.12 -0.33 0.25 0.28 19 1 0.15 -0.32 -0.31 0.01 0.25 0.08 0.24 -0.13 -0.40 20 1 0.05 0.05 0.10 -0.01 -0.02 -0.05 -0.04 0.01 0.02 21 1 0.01 -0.10 0.07 0.34 -0.38 -0.53 0.09 -0.06 -0.12 25 26 27 A A A Frequencies -- 986.8815 998.5652 1031.0408 Red. masses -- 1.7548 1.3572 1.6793 Frc consts -- 1.0070 0.7973 1.0518 IR Inten -- 44.1679 13.9513 6.4149 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.01 0.05 0.03 -0.01 -0.07 -0.07 2 6 0.04 0.06 0.01 0.01 -0.01 -0.03 0.01 -0.10 0.00 3 6 0.03 -0.05 0.00 0.04 0.01 0.03 0.00 0.00 0.09 4 6 0.01 -0.06 -0.03 -0.03 0.00 -0.07 -0.03 0.04 0.03 5 6 -0.08 -0.01 0.05 -0.03 0.02 0.02 0.03 0.02 -0.06 6 6 0.04 -0.02 0.06 0.01 -0.06 0.05 0.06 0.07 0.01 7 6 -0.05 0.02 -0.11 -0.02 0.00 -0.04 -0.02 0.03 0.04 8 6 -0.04 0.05 -0.01 0.02 -0.03 -0.04 -0.05 0.06 0.04 9 8 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.02 10 8 0.07 -0.02 0.03 0.03 -0.02 -0.01 0.00 -0.01 0.01 11 6 -0.07 0.06 -0.05 -0.03 0.04 0.01 -0.01 0.03 -0.06 12 1 -0.13 -0.15 -0.06 0.35 0.23 0.05 0.00 0.08 0.04 13 1 0.14 0.13 0.01 -0.33 -0.38 -0.02 -0.02 0.06 0.06 14 1 0.09 0.00 -0.06 -0.30 0.15 0.19 -0.26 0.01 0.13 15 1 -0.33 0.07 0.10 0.12 -0.07 -0.13 0.38 -0.09 -0.09 16 1 0.20 0.01 0.00 0.28 0.36 -0.04 0.06 -0.23 0.14 17 1 -0.44 0.04 0.31 0.00 -0.19 -0.17 -0.47 -0.18 -0.27 18 1 0.16 0.32 0.27 0.07 0.08 0.07 0.26 -0.07 -0.13 19 1 -0.17 -0.30 0.12 -0.09 -0.01 0.12 -0.11 -0.23 0.09 20 1 0.17 -0.02 -0.06 0.03 0.03 -0.02 -0.19 -0.03 -0.01 21 1 0.05 0.00 -0.14 -0.10 0.07 0.17 0.13 -0.03 -0.24 28 29 30 A A A Frequencies -- 1045.8122 1066.3774 1073.6979 Red. masses -- 2.3328 2.3769 1.3837 Frc consts -- 1.5033 1.5925 0.9398 IR Inten -- 20.7020 3.5103 1.1029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.03 -0.09 0.05 0.05 -0.01 -0.03 -0.03 2 6 -0.04 0.00 -0.02 -0.01 0.03 -0.06 -0.03 -0.01 -0.04 3 6 0.05 -0.03 0.01 -0.10 -0.14 0.01 0.02 -0.03 0.02 4 6 -0.02 0.20 0.11 0.06 0.04 0.03 0.03 -0.05 0.10 5 6 0.03 -0.19 -0.11 -0.01 -0.06 -0.02 0.01 0.06 -0.09 6 6 -0.01 -0.01 -0.01 0.06 0.08 0.17 0.00 0.03 -0.01 7 6 -0.02 0.00 -0.04 -0.01 -0.02 -0.02 -0.03 0.00 0.03 8 6 -0.01 0.02 -0.02 0.04 -0.04 -0.04 -0.01 0.01 0.00 9 8 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 10 8 0.02 -0.01 0.01 -0.01 -0.01 -0.04 0.01 -0.01 0.01 11 6 -0.03 -0.01 0.02 0.13 0.05 -0.05 -0.02 0.00 -0.01 12 1 0.09 0.17 0.11 -0.08 -0.03 -0.01 -0.01 0.36 0.19 13 1 0.06 0.32 0.27 0.11 0.09 -0.01 -0.12 -0.37 -0.33 14 1 0.21 -0.12 -0.20 0.06 -0.03 -0.06 0.22 -0.30 -0.23 15 1 0.07 -0.24 -0.27 -0.27 0.05 0.07 -0.18 0.28 0.40 16 1 0.43 0.30 -0.05 -0.43 0.18 -0.08 0.19 0.08 0.00 17 1 0.15 0.09 0.11 -0.25 -0.35 -0.47 0.11 0.02 -0.06 18 1 -0.06 0.10 0.15 0.11 0.02 -0.06 0.02 0.05 0.05 19 1 -0.08 0.08 0.13 0.05 0.12 0.06 -0.07 -0.01 0.08 20 1 0.18 0.00 0.01 0.19 0.07 0.05 -0.04 0.01 0.04 21 1 0.00 0.09 -0.02 -0.09 0.11 0.17 0.02 0.02 -0.04 31 32 33 A A A Frequencies -- 1088.1220 1103.1398 1119.5240 Red. masses -- 1.7502 2.1548 1.4086 Frc consts -- 1.2209 1.5450 1.0402 IR Inten -- 13.0902 15.5520 16.6111 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.05 0.02 0.00 -0.02 -0.05 -0.01 0.03 2 6 -0.01 -0.01 -0.05 -0.07 -0.03 -0.08 0.03 0.02 0.01 3 6 -0.01 -0.04 0.05 0.03 -0.12 -0.03 -0.04 -0.04 -0.01 4 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.06 0.04 0.01 -0.01 5 6 0.05 0.02 0.07 0.09 0.05 0.08 -0.02 -0.02 -0.01 6 6 -0.13 0.07 0.02 0.09 0.10 -0.05 0.03 0.03 -0.03 7 6 -0.06 0.02 0.01 -0.03 -0.01 0.13 0.11 0.03 -0.02 8 6 -0.01 0.01 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.06 -0.07 0.03 -0.07 0.03 -0.02 -0.04 -0.02 0.06 11 6 0.01 0.06 -0.05 -0.02 -0.08 0.01 0.02 -0.02 -0.03 12 1 -0.10 -0.22 -0.10 -0.10 -0.33 -0.15 0.02 0.01 -0.01 13 1 0.07 0.15 0.10 -0.01 0.01 0.04 0.05 0.03 -0.01 14 1 0.13 0.14 0.01 0.11 0.21 0.06 -0.11 0.05 0.06 15 1 0.01 -0.02 -0.06 0.03 0.03 -0.01 -0.12 0.03 0.04 16 1 0.10 -0.02 0.04 0.39 0.39 -0.14 0.19 0.12 -0.04 17 1 0.71 -0.03 -0.39 -0.28 0.10 0.07 0.00 0.05 0.03 18 1 0.12 0.19 0.12 -0.18 0.05 0.14 -0.06 0.15 0.16 19 1 -0.07 -0.10 0.09 -0.15 0.28 0.26 -0.01 0.06 0.02 20 1 -0.14 0.03 0.01 0.14 0.04 0.18 -0.84 -0.14 -0.30 21 1 0.04 -0.03 -0.06 0.00 0.01 -0.02 -0.01 0.05 0.03 34 35 36 A A A Frequencies -- 1139.9758 1156.6550 1180.8033 Red. masses -- 1.5121 1.9938 2.2530 Frc consts -- 1.1578 1.5716 1.8509 IR Inten -- 2.2225 2.8531 28.2515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.05 0.02 0.02 0.18 0.09 0.03 2 6 0.04 0.00 0.07 0.03 -0.04 0.15 -0.05 -0.03 -0.13 3 6 0.01 0.07 -0.10 -0.04 -0.07 0.07 0.08 0.05 -0.04 4 6 0.02 -0.02 0.00 -0.01 -0.04 0.00 -0.13 -0.01 0.05 5 6 -0.03 0.02 -0.02 -0.06 0.04 -0.02 -0.03 -0.02 0.02 6 6 0.00 0.06 0.07 -0.05 0.03 -0.11 0.06 0.00 0.07 7 6 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 0.02 0.01 8 6 0.02 -0.02 0.03 -0.01 0.02 -0.01 -0.02 0.01 -0.02 9 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 10 8 -0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.01 -0.01 0.02 11 6 -0.01 -0.08 0.01 0.08 -0.01 -0.11 -0.05 -0.05 -0.03 12 1 0.02 0.08 0.02 0.09 0.17 0.07 0.01 0.08 0.08 13 1 0.09 0.08 -0.02 0.02 0.00 -0.03 -0.11 0.00 0.08 14 1 -0.10 -0.03 0.03 -0.03 -0.16 -0.04 0.30 -0.21 -0.22 15 1 0.08 0.00 0.01 0.33 -0.09 -0.10 0.03 -0.13 -0.22 16 1 0.34 -0.47 0.05 -0.37 0.31 -0.05 -0.48 -0.16 0.00 17 1 0.02 -0.18 -0.36 0.02 0.16 0.12 -0.08 -0.12 -0.10 18 1 -0.26 0.24 0.33 0.02 0.31 0.26 -0.08 0.16 0.18 19 1 -0.06 0.32 0.14 -0.16 0.27 0.30 -0.15 0.11 0.17 20 1 0.22 0.01 0.01 0.27 -0.03 0.01 -0.35 -0.03 -0.10 21 1 0.03 -0.02 0.00 -0.02 -0.06 -0.01 -0.09 -0.20 0.06 37 38 39 A A A Frequencies -- 1184.7839 1215.6428 1236.5618 Red. masses -- 1.3845 3.3051 1.8683 Frc consts -- 1.1450 2.8777 1.6832 IR Inten -- 30.0635 10.1884 4.6824 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.01 0.08 -0.03 -0.14 -0.05 0.04 2 6 -0.01 0.01 0.01 0.04 -0.02 0.14 0.00 0.00 -0.05 3 6 0.06 0.05 0.02 0.21 -0.18 -0.14 0.18 0.03 0.02 4 6 0.02 0.10 0.03 0.01 0.03 0.03 0.03 -0.06 -0.07 5 6 0.07 -0.06 -0.05 -0.05 0.00 -0.03 0.03 0.02 0.02 6 6 -0.01 -0.02 -0.02 -0.04 0.19 0.00 -0.01 -0.02 -0.01 7 6 -0.01 0.00 0.00 0.04 0.01 -0.07 -0.02 0.00 0.03 8 6 -0.01 0.01 0.00 0.02 -0.03 0.02 0.01 -0.03 0.00 9 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.01 -0.01 10 8 0.00 -0.01 0.00 0.00 0.02 0.05 -0.01 0.00 0.01 11 6 0.00 -0.03 -0.05 -0.16 0.00 0.08 -0.05 -0.03 -0.02 12 1 -0.19 -0.37 -0.14 -0.13 -0.16 -0.05 0.17 0.32 0.08 13 1 -0.27 -0.34 -0.10 -0.09 -0.15 -0.11 0.21 0.28 0.17 14 1 -0.33 0.19 0.24 -0.16 -0.10 0.05 0.06 0.17 0.00 15 1 -0.31 0.12 0.17 0.07 -0.05 -0.06 0.04 0.06 0.13 16 1 -0.32 -0.08 0.03 -0.29 0.19 -0.23 -0.48 -0.03 0.00 17 1 0.04 0.02 0.04 0.14 0.06 -0.23 0.06 0.02 0.03 18 1 0.00 0.18 0.18 -0.08 -0.32 -0.28 0.04 0.06 0.08 19 1 -0.11 0.16 0.16 -0.09 -0.44 -0.04 -0.12 0.06 0.15 20 1 0.05 -0.01 0.01 0.02 -0.02 -0.07 -0.04 0.01 0.03 21 1 0.01 -0.01 -0.02 -0.02 -0.08 0.04 0.17 0.50 -0.13 40 41 42 A A A Frequencies -- 1251.9373 1287.9415 1302.5378 Red. masses -- 1.5943 1.2091 1.1841 Frc consts -- 1.4722 1.1817 1.1836 IR Inten -- 15.7522 69.8988 26.0057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.00 0.00 -0.05 0.04 -0.02 0.06 -0.05 2 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.03 0.02 0.00 0.00 -0.02 0.01 -0.02 0.02 4 6 0.12 0.08 0.01 0.04 0.00 -0.03 0.01 -0.01 0.00 5 6 -0.11 0.05 0.08 -0.06 -0.05 -0.02 0.00 -0.01 -0.01 6 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.01 0.01 -0.01 7 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 0.01 -0.02 0.01 -0.01 0.05 -0.04 0.01 -0.01 0.02 9 8 -0.01 0.00 -0.01 0.03 0.01 0.01 -0.01 -0.01 0.00 10 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.08 -0.03 0.02 12 1 -0.12 -0.37 -0.15 -0.17 0.12 -0.01 -0.16 0.05 0.00 13 1 -0.18 -0.35 -0.24 -0.12 -0.11 0.21 -0.01 0.01 0.11 14 1 0.38 -0.17 -0.25 0.23 0.55 -0.11 0.00 0.01 -0.01 15 1 0.37 -0.18 -0.26 0.40 0.05 0.44 0.01 0.00 0.02 16 1 -0.02 -0.05 0.04 -0.04 -0.01 -0.02 0.01 0.03 0.01 17 1 -0.01 -0.03 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.01 18 1 0.06 0.03 0.04 -0.05 -0.01 -0.01 0.72 0.08 0.16 19 1 0.01 0.05 0.00 0.00 -0.03 0.00 0.22 0.44 -0.37 20 1 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 0.10 0.24 -0.07 -0.15 -0.32 0.10 -0.03 -0.10 0.04 43 44 45 A A A Frequencies -- 1305.7653 1311.8510 1333.7728 Red. masses -- 1.2110 1.7767 2.1779 Frc consts -- 1.2166 1.8014 2.2827 IR Inten -- 39.2028 76.9057 23.2528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.01 0.06 0.16 -0.10 0.17 -0.14 0.16 2 6 0.01 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.03 3 6 0.01 0.01 0.00 -0.02 0.00 0.04 -0.09 -0.02 -0.10 4 6 0.08 -0.01 -0.05 0.00 -0.02 0.02 -0.01 0.01 -0.03 5 6 0.03 0.04 0.03 -0.04 -0.05 -0.03 0.02 0.00 0.00 6 6 -0.01 0.00 -0.01 0.02 -0.03 -0.01 -0.02 0.07 0.01 7 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 8 6 -0.01 0.03 -0.02 0.04 -0.10 0.08 -0.04 0.02 -0.03 9 8 0.02 0.01 0.01 -0.05 -0.03 -0.01 -0.01 0.01 -0.01 10 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 11 6 0.01 0.00 0.00 0.03 0.02 -0.01 -0.03 -0.01 0.03 12 1 -0.47 0.31 0.01 -0.51 0.14 0.00 0.00 0.13 0.02 13 1 -0.19 -0.13 0.51 -0.15 -0.08 0.37 -0.20 -0.19 0.19 14 1 -0.09 -0.35 0.04 0.05 0.16 -0.05 -0.04 -0.01 0.03 15 1 -0.20 -0.05 -0.31 0.08 0.01 0.17 -0.03 0.00 -0.03 16 1 -0.02 -0.01 0.00 0.13 0.02 0.03 -0.02 0.00 -0.08 17 1 0.01 0.01 0.00 -0.01 -0.01 0.05 0.00 0.01 -0.10 18 1 -0.09 0.00 -0.01 -0.18 -0.02 -0.06 0.19 -0.02 0.02 19 1 -0.03 -0.04 0.05 -0.07 -0.10 0.13 0.13 0.10 -0.23 20 1 0.01 0.00 0.02 -0.01 0.00 -0.01 0.03 -0.01 0.00 21 1 -0.10 -0.23 0.08 0.25 0.49 -0.15 0.26 0.70 -0.26 46 47 48 A A A Frequencies -- 1524.3244 1770.2628 2646.1179 Red. masses -- 9.3053 11.9975 1.0684 Frc consts -- 12.7390 22.1521 4.4075 IR Inten -- 71.2241 282.2819 3.3890 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.01 -0.02 0.03 0.00 0.00 0.00 2 6 0.69 0.08 -0.19 0.04 -0.03 -0.03 0.00 0.00 0.00 3 6 0.01 -0.02 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.05 0.05 0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 -0.25 -0.10 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.03 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.22 -0.03 0.27 -0.03 0.00 0.01 0.00 0.00 0.00 8 6 -0.03 -0.01 -0.02 0.52 0.56 0.00 0.06 -0.01 0.04 9 8 0.02 0.02 0.00 -0.39 -0.38 -0.02 0.00 0.00 0.00 10 8 -0.11 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.07 0.02 0.00 0.01 0.02 0.00 0.00 0.01 13 1 -0.09 -0.05 -0.09 -0.01 -0.01 0.02 0.00 -0.01 0.00 14 1 -0.09 -0.07 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.15 -0.07 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.02 0.04 -0.05 -0.03 0.01 -0.01 0.00 0.00 0.00 17 1 0.08 0.09 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.02 0.01 0.01 -0.07 -0.01 0.05 0.00 0.00 0.00 19 1 -0.01 0.10 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 20 1 -0.10 0.12 0.36 0.00 0.00 0.03 0.00 0.00 0.00 21 1 -0.02 0.01 -0.01 0.27 0.00 0.16 -0.81 0.13 -0.56 49 50 51 A A A Frequencies -- 2684.5279 2684.6829 2703.7993 Red. masses -- 1.0916 1.0858 1.0929 Frc consts -- 4.6351 4.6108 4.7074 IR Inten -- 58.7648 11.3866 104.2961 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 0.02 -0.02 -0.02 0.03 -0.04 0.03 -0.03 0.04 5 6 0.00 -0.01 0.02 0.01 -0.03 0.04 0.01 -0.04 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 -0.05 0.06 -0.01 0.02 -0.03 0.00 0.00 0.00 12 1 -0.03 -0.06 0.22 -0.07 -0.13 0.44 0.07 0.12 -0.44 13 1 0.18 -0.14 0.04 0.37 -0.27 0.07 -0.39 0.29 -0.08 14 1 -0.11 0.01 -0.17 -0.24 0.03 -0.37 -0.28 0.03 -0.43 15 1 0.05 0.18 -0.06 0.10 0.39 -0.13 0.12 0.48 -0.16 16 1 0.00 0.02 0.06 0.00 -0.01 -0.04 0.00 0.00 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.05 0.60 -0.53 -0.02 -0.28 0.25 0.00 0.01 -0.01 19 1 -0.36 0.01 -0.19 0.17 0.00 0.09 -0.01 0.00 0.00 20 1 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 52 53 54 A A A Frequencies -- 2743.0772 2749.4886 2760.4591 Red. masses -- 1.0493 1.0733 1.0712 Frc consts -- 4.6519 4.7806 4.8092 IR Inten -- 147.6833 66.0670 104.1251 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 -0.02 -0.07 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.06 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.06 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.01 -0.02 0.00 0.01 -0.03 -0.02 -0.08 0.24 13 1 0.02 -0.01 0.01 0.04 -0.03 0.01 -0.19 0.15 -0.05 14 1 0.01 0.00 0.02 0.01 0.00 0.02 -0.10 0.02 -0.16 15 1 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.04 -0.17 0.07 16 1 0.00 0.01 0.04 -0.04 0.24 0.95 0.00 -0.02 -0.07 17 1 -0.01 0.06 -0.03 -0.02 0.10 -0.05 -0.13 0.76 -0.44 18 1 -0.01 0.34 -0.31 -0.01 -0.07 0.06 0.00 -0.01 0.01 19 1 0.75 -0.06 0.46 -0.01 0.00 -0.01 -0.03 0.00 -0.02 20 1 -0.01 -0.02 0.06 0.00 0.00 0.01 0.01 0.01 -0.04 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2763.9368 2767.4935 2811.0773 Red. masses -- 1.0525 1.0519 1.0802 Frc consts -- 4.7373 4.7468 5.0290 IR Inten -- 69.6147 57.6138 120.0793 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.01 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 0.01 0.00 0.00 -0.03 -0.04 -0.02 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.07 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 -0.20 0.62 -0.02 -0.05 0.16 0.00 0.00 0.01 13 1 -0.48 0.38 -0.14 -0.11 0.09 -0.03 -0.01 0.01 0.00 14 1 -0.04 0.01 -0.07 0.35 -0.08 0.57 -0.01 0.00 -0.02 15 1 -0.02 -0.09 0.04 0.13 0.62 -0.25 0.00 -0.02 0.01 16 1 0.00 0.02 0.10 0.00 -0.01 -0.04 0.00 0.01 0.02 17 1 0.05 -0.32 0.18 -0.03 0.16 -0.09 0.01 -0.04 0.02 18 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.04 -0.03 19 1 0.04 0.00 0.03 -0.02 0.00 -0.01 0.04 -0.01 0.03 20 1 -0.01 -0.01 0.03 0.01 0.01 -0.03 0.21 0.33 -0.91 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 150.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1171.224671208.941331781.04087 X 0.74596 0.66589 0.01157 Y -0.66584 0.74605 -0.00810 Z -0.01402 -0.00166 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07395 0.07164 0.04863 Rotational constants (GHZ): 1.54090 1.49283 1.01331 Zero-point vibrational energy 415083.7 (Joules/Mol) 99.20739 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.85 248.98 255.39 368.29 441.52 (Kelvin) 516.82 586.90 608.80 664.98 801.02 844.30 880.08 919.22 993.34 1048.74 1113.69 1151.74 1179.32 1206.70 1253.74 1321.99 1373.64 1391.17 1404.13 1419.90 1436.71 1483.44 1504.69 1534.28 1544.81 1565.56 1587.17 1610.74 1640.17 1664.17 1698.91 1704.64 1749.04 1779.13 1801.26 1853.06 1874.06 1878.70 1887.46 1919.00 2193.16 2547.01 3807.17 3862.43 3862.66 3890.16 3946.67 3955.90 3971.68 3976.68 3981.80 4044.51 Zero-point correction= 0.158097 (Hartree/Particle) Thermal correction to Energy= 0.166873 Thermal correction to Enthalpy= 0.167817 Thermal correction to Gibbs Free Energy= 0.124586 Sum of electronic and zero-point Energies= 0.256442 Sum of electronic and thermal Energies= 0.265218 Sum of electronic and thermal Enthalpies= 0.266162 Sum of electronic and thermal Free Energies= 0.222931 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 104.715 36.615 90.988 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.928 Rotational 0.889 2.981 29.313 Vibrational 102.937 30.653 20.748 Vibration 1 0.597 1.971 4.272 Vibration 2 0.627 1.876 2.402 Vibration 3 0.628 1.870 2.355 Vibration 4 0.666 1.753 1.689 Vibration 5 0.697 1.661 1.379 Vibration 6 0.734 1.556 1.126 Vibration 7 0.772 1.453 0.934 Vibration 8 0.785 1.420 0.881 Vibration 9 0.820 1.334 0.760 Vibration 10 0.912 1.125 0.530 Vibration 11 0.944 1.060 0.473 Vibration 12 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.494951D-57 -57.305438 -131.950648 Total V=0 0.259414D+16 15.413994 35.492033 Vib (Bot) 0.120495D-70 -70.919032 -163.297106 Vib (Bot) 1 0.313027D+01 0.495582 1.141119 Vib (Bot) 2 0.116340D+01 0.065728 0.151344 Vib (Bot) 3 0.113251D+01 0.054041 0.124433 Vib (Bot) 4 0.760283D+00 -0.119025 -0.274065 Vib (Bot) 5 0.617307D+00 -0.209499 -0.482388 Vib (Bot) 6 0.510527D+00 -0.291981 -0.672312 Vib (Bot) 7 0.434392D+00 -0.362118 -0.833807 Vib (Bot) 8 0.413972D+00 -0.383029 -0.881958 Vib (Bot) 9 0.367343D+00 -0.434928 -1.001458 Vib (Bot) 10 0.280056D+00 -0.552756 -1.272767 Vib (Bot) 11 0.257900D+00 -0.588549 -1.355185 Vib (Bot) 12 0.241173D+00 -0.617671 -1.422240 Vib (V=0) 0.631539D+02 1.800400 4.145575 Vib (V=0) 1 0.366995D+01 0.564660 1.300178 Vib (V=0) 2 0.176629D+01 0.247062 0.568882 Vib (V=0) 3 0.173797D+01 0.240042 0.552718 Vib (V=0) 4 0.140996D+01 0.149207 0.343562 Vib (V=0) 5 0.129440D+01 0.112068 0.258046 Vib (V=0) 6 0.121459D+01 0.084429 0.194406 Vib (V=0) 7 0.116234D+01 0.065334 0.150437 Vib (V=0) 8 0.114913D+01 0.060370 0.139007 Vib (V=0) 9 0.112044D+01 0.049387 0.113718 Vib (V=0) 10 0.107309D+01 0.030636 0.070541 Vib (V=0) 11 0.106259D+01 0.026367 0.060713 Vib (V=0) 12 0.105513D+01 0.023304 0.053660 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.722583D+08 7.858888 18.095758 Rotational 0.568468D+06 5.754706 13.250700 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045913 0.000031402 0.000044193 2 6 0.000000182 -0.000084237 -0.000013012 3 6 -0.000004835 -0.000036733 -0.000004368 4 6 -0.000028659 0.000009246 -0.000021780 5 6 0.000005322 -0.000015421 0.000014070 6 6 0.000022539 0.000041456 -0.000036676 7 6 0.000028330 0.000014457 -0.000028947 8 6 -0.000005300 0.000019280 0.000014775 9 8 -0.000008681 -0.000012717 0.000007146 10 8 -0.000027771 0.000003702 0.000030309 11 6 -0.000005394 -0.000007408 -0.000017065 12 1 0.000001038 -0.000005263 0.000000195 13 1 0.000002231 0.000000380 -0.000001144 14 1 -0.000003132 0.000015752 -0.000001453 15 1 -0.000001408 0.000007957 0.000003485 16 1 -0.000008273 0.000008766 -0.000006848 17 1 0.000003056 -0.000018962 0.000006600 18 1 -0.000006439 -0.000000530 -0.000000425 19 1 0.000003305 0.000021084 0.000023896 20 1 -0.000015917 0.000007241 -0.000002747 21 1 0.000003893 0.000000550 -0.000010206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084237 RMS 0.000020484 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041041 RMS 0.000008628 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 --- 0.00055 0.00456 0.00512 0.00564 0.00960 Eigenvalues --- 0.01300 0.01425 0.01916 0.02026 0.02297 Eigenvalues --- 0.02665 0.02911 0.03093 0.03166 0.03238 Eigenvalues --- 0.03521 0.03567 0.04212 0.04437 0.04642 Eigenvalues --- 0.04784 0.04894 0.05185 0.05459 0.05648 Eigenvalues --- 0.05975 0.06348 0.06519 0.06876 0.07296 Eigenvalues --- 0.09253 0.10890 0.12818 0.14243 0.17064 Eigenvalues --- 0.19544 0.21843 0.22595 0.23259 0.24239 Eigenvalues --- 0.24925 0.25338 0.25630 0.25692 0.26396 Eigenvalues --- 0.27414 0.28097 0.28231 0.29047 0.30183 Eigenvalues --- 0.30253 0.37872 0.39990 0.43572 0.47492 Eigenvalues --- 0.82949 2.32293 Angle between quadratic step and forces= 60.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026508 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13885 -0.00001 0.00000 -0.00080 -0.00080 3.13805 R2 2.92038 -0.00001 0.00000 0.00003 0.00003 2.92042 R3 2.92225 0.00001 0.00000 0.00014 0.00014 2.92239 R4 2.80827 -0.00001 0.00000 0.00006 0.00006 2.80833 R5 2.84896 0.00001 0.00000 0.00006 0.00006 2.84903 R6 2.97037 0.00003 0.00000 0.00028 0.00028 2.97065 R7 2.72345 -0.00002 0.00000 0.00016 0.00016 2.72361 R8 2.93477 0.00000 0.00000 0.00004 0.00004 2.93481 R9 2.05411 0.00001 0.00000 0.00004 0.00004 2.05415 R10 2.94900 0.00000 0.00000 0.00008 0.00008 2.94908 R11 2.07232 0.00000 0.00000 -0.00004 -0.00004 2.07228 R12 2.07007 0.00000 0.00000 -0.00002 -0.00002 2.07005 R13 2.07632 -0.00001 0.00000 -0.00008 -0.00008 2.07623 R14 2.07167 0.00001 0.00000 0.00004 0.00004 2.07171 R15 2.01630 -0.00002 0.00000 -0.00009 -0.00009 2.01622 R16 6.17736 -0.00001 0.00000 -0.00045 -0.00045 6.17691 R17 2.75675 -0.00004 0.00000 -0.00033 -0.00033 2.75642 R18 1.97691 -0.00002 0.00000 -0.00003 -0.00003 1.97688 R19 2.29601 0.00000 0.00000 -0.00003 -0.00003 2.29598 R20 2.08649 -0.00001 0.00000 -0.00002 -0.00002 2.08647 R21 5.46699 0.00001 0.00000 0.00102 0.00102 5.46800 R22 3.02145 -0.00001 0.00000 0.00024 0.00024 3.02169 R23 2.06095 0.00000 0.00000 -0.00005 -0.00005 2.06090 R24 2.05202 0.00000 0.00000 0.00000 0.00000 2.05201 A1 1.54344 0.00001 0.00000 0.00024 0.00024 1.54368 A2 1.48524 0.00000 0.00000 0.00017 0.00017 1.48541 A3 2.11307 0.00000 0.00000 -0.00014 -0.00014 2.11293 A4 2.10113 0.00001 0.00000 -0.00017 -0.00017 2.10096 A5 2.08052 -0.00001 0.00000 0.00013 0.00013 2.08065 A6 1.99817 0.00000 0.00000 -0.00012 -0.00012 1.99806 A7 1.56997 0.00000 0.00000 0.00017 0.00017 1.57014 A8 1.50433 0.00000 0.00000 0.00005 0.00005 1.50438 A9 2.04166 0.00000 0.00000 0.00007 0.00007 2.04173 A10 2.09211 0.00001 0.00000 -0.00031 -0.00031 2.09179 A11 2.50319 0.00000 0.00000 0.00014 0.00014 2.50333 A12 1.53588 -0.00001 0.00000 -0.00015 -0.00015 1.53573 A13 1.58803 0.00001 0.00000 -0.00016 -0.00016 1.58787 A14 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A15 2.14881 0.00000 0.00000 -0.00004 -0.00004 2.14876 A16 1.61247 -0.00001 0.00000 -0.00018 -0.00018 1.61229 A17 1.98807 0.00000 0.00000 0.00004 0.00004 1.98810 A18 1.99879 0.00000 0.00000 0.00000 0.00000 1.99878 A19 1.98718 0.00001 0.00000 0.00006 0.00006 1.98724 A20 1.99511 0.00000 0.00000 0.00002 0.00002 1.99513 A21 1.87690 0.00000 0.00000 0.00004 0.00004 1.87694 A22 1.57146 0.00000 0.00000 -0.00010 -0.00010 1.57136 A23 1.99185 0.00000 0.00000 0.00018 0.00018 1.99203 A24 2.01212 0.00000 0.00000 -0.00009 -0.00009 2.01203 A25 1.98786 0.00001 0.00000 0.00013 0.00013 1.98799 A26 2.01784 0.00000 0.00000 -0.00005 -0.00005 2.01779 A27 1.87478 0.00000 0.00000 -0.00006 -0.00006 1.87472 A28 1.59624 -0.00001 0.00000 -0.00013 -0.00013 1.59611 A29 2.27812 0.00000 0.00000 -0.00009 -0.00009 2.27803 A30 2.28371 0.00001 0.00000 0.00017 0.00017 2.28388 A31 0.98009 0.00000 0.00000 -0.00016 -0.00016 0.97993 A32 1.66966 -0.00001 0.00000 0.00005 0.00005 1.66970 A33 2.36785 0.00000 0.00000 -0.00033 -0.00033 2.36752 A34 1.64996 0.00000 0.00000 0.00020 0.00020 1.65016 A35 1.61894 0.00000 0.00000 -0.00023 -0.00023 1.61871 A36 2.08967 0.00002 0.00000 0.00018 0.00018 2.08986 A37 0.91995 0.00000 0.00000 -0.00002 -0.00002 0.91994 A38 2.16552 -0.00001 0.00000 0.00007 0.00007 2.16559 A39 2.01248 0.00001 0.00000 -0.00002 -0.00002 2.01246 A40 1.85829 0.00000 0.00000 -0.00003 -0.00003 1.85826 A41 1.88668 0.00000 0.00000 0.00014 0.00014 1.88682 A42 2.10511 0.00000 0.00000 -0.00006 -0.00006 2.10506 A43 1.48054 -0.00001 0.00000 -0.00008 -0.00008 1.48046 A44 2.00123 0.00000 0.00000 0.00013 0.00013 2.00136 A45 2.07216 0.00000 0.00000 -0.00049 -0.00049 2.07168 A46 0.73504 0.00000 0.00000 -0.00001 -0.00001 0.73503 A47 2.35753 0.00003 0.00000 0.00091 0.00091 2.35844 A48 1.91490 0.00000 0.00000 0.00009 0.00009 1.91499 A49 1.82103 -0.00003 0.00000 -0.00043 -0.00043 1.82061 A50 1.97283 0.00001 0.00000 0.00026 0.00026 1.97310 D1 2.31467 0.00001 0.00000 -0.00033 -0.00033 2.31434 D2 0.22123 0.00000 0.00000 0.00000 0.00000 0.22123 D3 -1.27636 0.00001 0.00000 0.00015 0.00015 -1.27621 D4 0.20844 0.00000 0.00000 -0.00011 -0.00011 0.20832 D5 -1.88500 -0.00001 0.00000 0.00022 0.00022 -1.88479 D6 2.90059 0.00000 0.00000 0.00037 0.00037 2.90096 D7 -1.81130 0.00000 0.00000 -0.00005 -0.00005 -1.81135 D8 2.37844 -0.00001 0.00000 0.00028 0.00028 2.37872 D9 0.88086 0.00000 0.00000 0.00043 0.00043 0.88129 D10 -0.22349 0.00000 0.00000 -0.00002 -0.00002 -0.22351 D11 -2.47653 0.00000 0.00000 0.00015 0.00015 -2.47638 D12 1.23191 0.00001 0.00000 0.00034 0.00034 1.23225 D13 -1.02113 0.00001 0.00000 0.00050 0.00050 -1.02063 D14 -2.40831 0.00000 0.00000 -0.00006 -0.00006 -2.40837 D15 1.62183 0.00000 0.00000 0.00011 0.00011 1.62194 D16 -0.20145 0.00000 0.00000 0.00011 0.00011 -0.20133 D17 1.84879 0.00000 0.00000 0.00010 0.00010 1.84889 D18 -2.26372 0.00000 0.00000 0.00018 0.00018 -2.26354 D19 -1.69004 -0.00001 0.00000 -0.00029 -0.00029 -1.69033 D20 0.36020 -0.00001 0.00000 -0.00030 -0.00030 0.35990 D21 2.53087 -0.00001 0.00000 -0.00022 -0.00022 2.53066 D22 1.92808 0.00000 0.00000 0.00002 0.00002 1.92810 D23 -2.30487 0.00001 0.00000 0.00001 0.00001 -2.30486 D24 -0.13419 0.00001 0.00000 0.00009 0.00009 -0.13411 D25 -0.39077 0.00000 0.00000 -0.00019 -0.00019 -0.39096 D26 -1.87664 0.00000 0.00000 -0.00007 -0.00007 -1.87671 D27 1.25194 0.00000 0.00000 0.00000 0.00000 1.25194 D28 1.48494 0.00000 0.00000 0.00015 0.00015 1.48509 D29 -0.00093 0.00000 0.00000 0.00026 0.00026 -0.00066 D30 3.12766 0.00000 0.00000 0.00034 0.00034 3.12799 D31 -2.12713 -0.00001 0.00000 -0.00025 -0.00025 -2.12737 D32 2.67019 -0.00001 0.00000 -0.00013 -0.00013 2.67006 D33 -0.48441 -0.00001 0.00000 -0.00005 -0.00005 -0.48447 D34 -0.20575 0.00000 0.00000 0.00010 0.00010 -0.20565 D35 1.82526 0.00001 0.00000 0.00024 0.00024 1.82550 D36 -2.27541 0.00000 0.00000 0.00023 0.00023 -2.27517 D37 1.28790 0.00000 0.00000 0.00027 0.00027 1.28817 D38 -2.96428 0.00000 0.00000 0.00041 0.00041 -2.96387 D39 -0.78175 0.00000 0.00000 0.00040 0.00040 -0.78135 D40 -2.64012 -0.00001 0.00000 -0.00062 -0.00062 -2.64075 D41 -0.60911 0.00000 0.00000 -0.00049 -0.00049 -0.60960 D42 1.57341 -0.00001 0.00000 -0.00049 -0.00049 1.57292 D43 -0.22011 0.00000 0.00000 0.00000 0.00000 -0.22011 D44 2.43181 0.00000 0.00000 -0.00003 -0.00003 2.43179 D45 -1.75172 0.00000 0.00000 -0.00025 -0.00025 -1.75197 D46 0.90021 0.00000 0.00000 -0.00027 -0.00027 0.89993 D47 1.82559 0.00001 0.00000 0.00009 0.00009 1.82568 D48 -1.80567 0.00001 0.00000 0.00006 0.00006 -1.80561 D49 -0.36999 0.00000 0.00000 -0.00025 -0.00025 -0.37024 D50 1.22998 0.00001 0.00000 -0.00004 -0.00004 1.22993 D51 -1.29293 0.00000 0.00000 0.00001 0.00001 -1.29292 D52 1.95465 0.00001 0.00000 0.00062 0.00062 1.95527 D53 -2.72857 0.00002 0.00000 0.00082 0.00082 -2.72775 D54 1.03171 0.00001 0.00000 0.00088 0.00088 1.03259 D55 -1.84830 0.00001 0.00000 -0.00022 -0.00022 -1.84852 D56 -0.24833 0.00002 0.00000 -0.00002 -0.00002 -0.24835 D57 -2.77123 0.00001 0.00000 0.00003 0.00003 -2.77120 D58 0.23639 0.00000 0.00000 -0.00006 -0.00006 0.23632 D59 -2.41297 0.00000 0.00000 0.00008 0.00008 -2.41289 D60 2.42499 0.00000 0.00000 -0.00021 -0.00021 2.42477 D61 -0.22437 0.00000 0.00000 -0.00007 -0.00007 -0.22443 D62 0.22144 0.00000 0.00000 -0.00018 -0.00018 0.22126 D63 -1.81314 0.00000 0.00000 -0.00036 -0.00036 -1.81350 D64 2.28607 0.00000 0.00000 -0.00035 -0.00035 2.28572 D65 -1.82955 0.00000 0.00000 -0.00015 -0.00015 -1.82970 D66 2.41905 0.00000 0.00000 -0.00033 -0.00033 2.41872 D67 0.23508 0.00000 0.00000 -0.00031 -0.00031 0.23476 D68 2.28682 0.00000 0.00000 -0.00027 -0.00027 2.28655 D69 0.25224 0.00000 0.00000 -0.00045 -0.00045 0.25178 D70 -1.93173 0.00000 0.00000 -0.00044 -0.00044 -1.93217 D71 0.46984 0.00000 0.00000 0.00017 0.00017 0.47001 D72 2.57490 -0.00001 0.00000 0.00029 0.00029 2.57519 D73 -1.42286 -0.00001 0.00000 0.00029 0.00029 -1.42257 D74 -1.16702 0.00002 0.00000 0.00026 0.00026 -1.16676 D75 0.93804 0.00001 0.00000 0.00038 0.00038 0.93842 D76 -3.05972 0.00001 0.00000 0.00038 0.00038 -3.05934 D77 3.01962 0.00000 0.00000 0.00008 0.00008 3.01970 D78 -1.15850 -0.00001 0.00000 0.00020 0.00020 -1.15831 D79 1.12692 -0.00001 0.00000 0.00020 0.00020 1.12712 D80 -1.22174 0.00000 0.00000 0.00009 0.00009 -1.22165 D81 -0.23759 0.00000 0.00000 -0.00006 -0.00006 -0.23765 D82 1.43428 0.00001 0.00000 -0.00019 -0.00019 1.43409 D83 0.38567 0.00000 0.00000 -0.00026 -0.00026 0.38541 D84 -0.58743 0.00000 0.00000 -0.00022 -0.00022 -0.58764 D85 -2.74225 -0.00001 0.00000 -0.00034 -0.00034 -2.74259 D86 0.75190 0.00001 0.00000 0.00024 0.00024 0.75214 D87 2.29009 0.00001 0.00000 0.00092 0.00092 2.29101 D88 -2.70905 -0.00001 0.00000 0.00011 0.00011 -2.70893 D89 -0.02072 0.00000 0.00000 -0.00002 -0.00002 -0.02074 D90 -0.81306 0.00000 0.00000 -0.00006 -0.00006 -0.81312 D91 -2.93143 0.00000 0.00000 -0.00017 -0.00017 -2.93161 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001582 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-9.518068D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.661 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5454 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5464 -DE/DX = 0.0 ! ! R4 R(1,8) 1.4861 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5076 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5719 -DE/DX = 0.0 ! ! R7 R(2,7) 1.4412 -DE/DX = 0.0 ! ! R8 R(3,6) 1.553 -DE/DX = 0.0 ! ! R9 R(3,16) 1.087 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5605 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0966 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0954 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0963 -DE/DX = 0.0 ! ! R15 R(6,17) 1.067 -DE/DX = 0.0 ! ! R16 R(7,8) 3.2689 -DE/DX = 0.0 ! ! R17 R(7,10) 1.4588 -DE/DX = 0.0 ! ! R18 R(7,20) 1.0461 -DE/DX = 0.0 ! ! R19 R(8,9) 1.215 -DE/DX = 0.0 ! ! R20 R(8,21) 1.1041 -DE/DX = 0.0 ! ! R21 R(9,11) 2.893 -DE/DX = 0.0 ! ! R22 R(10,11) 1.5989 -DE/DX = 0.0 ! ! R23 R(11,18) 1.0906 -DE/DX = 0.0 ! ! R24 R(11,19) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 88.4326 -DE/DX = 0.0 ! ! A2 A(2,1,4) 85.0982 -DE/DX = 0.0 ! ! A3 A(2,1,8) 121.0698 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.386 -DE/DX = 0.0 ! ! A5 A(3,1,8) 119.2047 -DE/DX = 0.0 ! ! A6 A(4,1,8) 114.487 -DE/DX = 0.0 ! ! A7 A(1,2,5) 89.9527 -DE/DX = 0.0 ! ! A8 A(1,2,6) 86.1916 -DE/DX = 0.0 ! ! A9 A(1,2,7) 116.9784 -DE/DX = 0.0 ! ! A10 A(5,2,6) 119.8689 -DE/DX = 0.0 ! ! A11 A(5,2,7) 143.4224 -DE/DX = 0.0 ! ! A12 A(6,2,7) 87.9994 -DE/DX = 0.0 ! ! A13 A(1,3,6) 90.9875 -DE/DX = 0.0 ! ! A14 A(1,3,16) 118.4024 -DE/DX = 0.0 ! ! A15 A(6,3,16) 123.1176 -DE/DX = 0.0 ! ! A16 A(1,4,5) 92.3878 -DE/DX = 0.0 ! ! A17 A(1,4,12) 113.908 -DE/DX = 0.0 ! ! A18 A(1,4,13) 114.522 -DE/DX = 0.0 ! ! A19 A(5,4,12) 113.8568 -DE/DX = 0.0 ! ! A20 A(5,4,13) 114.3116 -DE/DX = 0.0 ! ! A21 A(12,4,13) 107.5386 -DE/DX = 0.0 ! ! A22 A(2,5,4) 90.0381 -DE/DX = 0.0 ! ! A23 A(2,5,14) 114.1248 -DE/DX = 0.0 ! ! A24 A(2,5,15) 115.286 -DE/DX = 0.0 ! ! A25 A(4,5,14) 113.8959 -DE/DX = 0.0 ! ! A26 A(4,5,15) 115.6136 -DE/DX = 0.0 ! ! A27 A(14,5,15) 107.4169 -DE/DX = 0.0 ! ! A28 A(2,6,3) 91.4576 -DE/DX = 0.0 ! ! A29 A(2,6,17) 130.5266 -DE/DX = 0.0 ! ! A30 A(3,6,17) 130.8467 -DE/DX = 0.0 ! ! A31 A(2,7,8) 56.1549 -DE/DX = 0.0 ! ! A32 A(2,7,10) 95.6642 -DE/DX = 0.0 ! ! A33 A(2,7,20) 135.6679 -DE/DX = 0.0 ! ! A34 A(8,7,10) 94.5355 -DE/DX = 0.0 ! ! A35 A(8,7,20) 92.7585 -DE/DX = 0.0 ! ! A36 A(10,7,20) 119.7295 -DE/DX = 0.0 ! ! A37 A(1,8,7) 52.7094 -DE/DX = 0.0 ! ! A38 A(1,8,9) 124.0752 -DE/DX = 0.0 ! ! A39 A(1,8,21) 115.3065 -DE/DX = 0.0 ! ! A40 A(7,8,9) 106.4724 -DE/DX = 0.0 ! ! A41 A(7,8,21) 108.099 -DE/DX = 0.0 ! ! A42 A(9,8,21) 120.6141 -DE/DX = 0.0 ! ! A43 A(8,9,11) 84.8288 -DE/DX = 0.0 ! ! A44 A(7,10,11) 114.6623 -DE/DX = 0.0 ! ! A45 A(9,11,10) 118.7263 -DE/DX = 0.0 ! ! A46 A(9,11,18) 42.115 -DE/DX = 0.0 ! ! A47 A(9,11,19) 135.0766 -DE/DX = 0.0 ! ! A48 A(10,11,18) 109.7159 -DE/DX = 0.0 ! ! A49 A(10,11,19) 104.3375 -DE/DX = 0.0 ! ! A50 A(18,11,19) 113.0349 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 132.6209 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 12.6755 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -73.1299 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 11.9426 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -108.0028 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 166.1918 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) -103.7798 -DE/DX = 0.0 ! ! D8 D(8,1,2,6) 136.2748 -DE/DX = 0.0 ! ! D9 D(8,1,2,7) 50.4694 -DE/DX = 0.0 ! ! D10 D(2,1,3,6) -12.805 -DE/DX = 0.0 ! ! D11 D(2,1,3,16) -141.8948 -DE/DX = 0.0 ! ! D12 D(4,1,3,6) 70.5835 -DE/DX = 0.0 ! ! D13 D(4,1,3,16) -58.5063 -DE/DX = 0.0 ! ! D14 D(8,1,3,6) -137.9862 -DE/DX = 0.0 ! ! D15 D(8,1,3,16) 92.924 -DE/DX = 0.0 ! ! D16 D(2,1,4,5) -11.542 -DE/DX = 0.0 ! ! D17 D(2,1,4,12) 105.9279 -DE/DX = 0.0 ! ! D18 D(2,1,4,13) -129.7017 -DE/DX = 0.0 ! ! D19 D(3,1,4,5) -96.8319 -DE/DX = 0.0 ! ! D20 D(3,1,4,12) 20.6379 -DE/DX = 0.0 ! ! D21 D(3,1,4,13) 145.0084 -DE/DX = 0.0 ! ! D22 D(8,1,4,5) 110.4709 -DE/DX = 0.0 ! ! D23 D(8,1,4,12) -132.0593 -DE/DX = 0.0 ! ! D24 D(8,1,4,13) -7.6888 -DE/DX = 0.0 ! ! D25 D(2,1,8,7) -22.3897 -DE/DX = 0.0 ! ! D26 D(2,1,8,9) -107.5238 -DE/DX = 0.0 ! ! D27 D(2,1,8,21) 71.7308 -DE/DX = 0.0 ! ! D28 D(3,1,8,7) 85.0809 -DE/DX = 0.0 ! ! D29 D(3,1,8,9) -0.0531 -DE/DX = 0.0 ! ! D30 D(3,1,8,21) 179.2015 -DE/DX = 0.0 ! ! D31 D(4,1,8,7) -121.8753 -DE/DX = 0.0 ! ! D32 D(4,1,8,9) 152.9906 -DE/DX = 0.0 ! ! D33 D(4,1,8,21) -27.7548 -DE/DX = 0.0 ! ! D34 D(1,2,5,4) -11.7888 -DE/DX = 0.0 ! ! D35 D(1,2,5,14) 104.5795 -DE/DX = 0.0 ! ! D36 D(1,2,5,15) -130.3712 -DE/DX = 0.0 ! ! D37 D(6,2,5,4) 73.7912 -DE/DX = 0.0 ! ! D38 D(6,2,5,14) -169.8405 -DE/DX = 0.0 ! ! D39 D(6,2,5,15) -44.7913 -DE/DX = 0.0 ! ! D40 D(7,2,5,4) -151.2678 -DE/DX = 0.0 ! ! D41 D(7,2,5,14) -34.8995 -DE/DX = 0.0 ! ! D42 D(7,2,5,15) 90.1497 -DE/DX = 0.0 ! ! D43 D(1,2,6,3) -12.6117 -DE/DX = 0.0 ! ! D44 D(1,2,6,17) 139.3325 -DE/DX = 0.0 ! ! D45 D(5,2,6,3) -100.3661 -DE/DX = 0.0 ! ! D46 D(5,2,6,17) 51.578 -DE/DX = 0.0 ! ! D47 D(7,2,6,3) 104.5988 -DE/DX = 0.0 ! ! D48 D(7,2,6,17) -103.457 -DE/DX = 0.0 ! ! D49 D(1,2,7,8) -21.1988 -DE/DX = 0.0 ! ! D50 D(1,2,7,10) 70.4726 -DE/DX = 0.0 ! ! D51 D(1,2,7,20) -74.0792 -DE/DX = 0.0 ! ! D52 D(5,2,7,8) 111.9932 -DE/DX = 0.0 ! ! D53 D(5,2,7,10) -156.3354 -DE/DX = 0.0 ! ! D54 D(5,2,7,20) 59.1128 -DE/DX = 0.0 ! ! D55 D(6,2,7,8) -105.8996 -DE/DX = 0.0 ! ! D56 D(6,2,7,10) -14.2282 -DE/DX = 0.0 ! ! D57 D(6,2,7,20) -158.7799 -DE/DX = 0.0 ! ! D58 D(1,3,6,2) 13.544 -DE/DX = 0.0 ! ! D59 D(1,3,6,17) -138.253 -DE/DX = 0.0 ! ! D60 D(16,3,6,2) 138.9416 -DE/DX = 0.0 ! ! D61 D(16,3,6,17) -12.8554 -DE/DX = 0.0 ! ! D62 D(1,4,5,2) 12.6878 -DE/DX = 0.0 ! ! D63 D(1,4,5,14) -103.8853 -DE/DX = 0.0 ! ! D64 D(1,4,5,15) 130.9824 -DE/DX = 0.0 ! ! D65 D(12,4,5,2) -104.8256 -DE/DX = 0.0 ! ! D66 D(12,4,5,14) 138.6013 -DE/DX = 0.0 ! ! D67 D(12,4,5,15) 13.469 -DE/DX = 0.0 ! ! D68 D(13,4,5,2) 131.0252 -DE/DX = 0.0 ! ! D69 D(13,4,5,14) 14.4521 -DE/DX = 0.0 ! ! D70 D(13,4,5,15) -110.6802 -DE/DX = 0.0 ! ! D71 D(2,7,8,1) 26.9197 -DE/DX = 0.0 ! ! D72 D(2,7,8,9) 147.531 -DE/DX = 0.0 ! ! D73 D(2,7,8,21) -81.5241 -DE/DX = 0.0 ! ! D74 D(10,7,8,1) -66.8654 -DE/DX = 0.0 ! ! D75 D(10,7,8,9) 53.7459 -DE/DX = 0.0 ! ! D76 D(10,7,8,21) -175.3092 -DE/DX = 0.0 ! ! D77 D(20,7,8,1) 173.0113 -DE/DX = 0.0 ! ! D78 D(20,7,8,9) -66.3774 -DE/DX = 0.0 ! ! D79 D(20,7,8,21) 64.5675 -DE/DX = 0.0 ! ! D80 D(2,7,10,11) -70.0003 -DE/DX = 0.0 ! ! D81 D(8,7,10,11) -13.6128 -DE/DX = 0.0 ! ! D82 D(20,7,10,11) 82.1779 -DE/DX = 0.0 ! ! D83 D(1,8,9,11) 22.0974 -DE/DX = 0.0 ! ! D84 D(7,8,9,11) -33.6571 -DE/DX = 0.0 ! ! D85 D(21,8,9,11) -157.1196 -DE/DX = 0.0 ! ! D86 D(8,9,11,10) 43.0809 -DE/DX = 0.0 ! ! D87 D(8,9,11,18) 131.2126 -DE/DX = 0.0 ! ! D88 D(8,9,11,19) -155.2169 -DE/DX = 0.0 ! ! D89 D(7,10,11,9) -1.187 -DE/DX = 0.0 ! ! D90 D(7,10,11,18) -46.5851 -DE/DX = 0.0 ! ! D91 D(7,10,11,19) -167.9587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RPM6|ZDO|C9H10O2|YF2715|15-Dec-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-4.7564334668,-0.3337469457,-0.2611760765|C,- 4.2022135702,0.4406831802,1.0997200268|C,-4.0542104266,0.7488080544,-1 .1115980692|C,-6.1634187501,-0.0760751823,0.3264580686|C,-5.5790431943 ,0.3546826581,1.7078506537|C,-3.8413853338,1.6361519014,0.1450568496|C ,-2.7968970721,0.3184340577,1.3949566448|C,-4.4452478081,-1.7655525725 ,-0.5091866833|O,-3.6616966418,-2.1558509933,-1.3517631546|O,-2.343978 8477,1.1530241688,0.287504069|C,-2.5360555688,0.5022947268,-1.16028141 56|H,-6.7207210291,0.7171454835,-0.1861864402|H,-6.8086793088,-0.96042 54666,0.365713507|H,-5.6772582435,-0.4100388201,2.4906545222|H,-5.9702 586868,1.2940109371,2.1158210678|H,-4.5512674198,1.1026313837,-2.01119 92707|H,-3.9471712565,2.6890149622,0.28195086|H,-2.1815728454,-0.52904 62525,-1.1500794569|H,-1.9603674175,1.1429361154,-1.8215674955|H,-2.17 293278,-0.4349349416,1.7657693005|H,-4.9724945421,-2.4830872247,0.1436 837426||Version=EM64W-G09RevD.01|State=1-A|HF=0.0983446|RMSD=1.624e-00 9|RMSF=2.048e-005|ZeroPoint=0.158097|Thermal=0.1668733|Dipole=-1.08744 1,0.8924157,-0.0986305|DipoleDeriv=-0.4315564,-0.1378602,-0.0007359,-0 .2229407,-1.0671121,-0.4797148,-0.3877345,-0.6501457,-0.6636829,0.8263 292,0.4852209,0.0456059,0.2446904,0.6811221,0.3398324,0.3571583,0.5283 867,0.7094068,-0.1178347,0.0467299,0.0746138,-0.0244892,-0.1062624,-0. 0105226,-0.0157561,0.0742076,-0.1353843,-0.2145227,0.0731791,0.0255703 ,-0.0385287,-0.2966444,0.0489948,-0.0910864,0.1175392,-0.0623589,-0.28 85394,0.0359679,0.1349697,0.0303025,-0.3908939,-0.0166965,0.1008212,0. 0224811,-0.4117259,0.4931987,-0.2375683,0.0942717,-0.0922167,-0.314468 7,0.0767778,0.0261511,0.0501181,-0.0280144,-0.8788074,-0.4035438,0.040 8938,-0.2017226,-0.7069736,0.2626454,-0.2075034,-0.5761547,-0.9641172, 0.4306348,-0.593108,-0.3908674,-0.0349557,1.5336322,0.5774182,-0.18781 25,0.4930924,0.7021066,-0.5317455,0.3784104,0.2805955,0.0826817,-0.808 2293,-0.2330334,0.1843459,-0.3603488,-0.7163381,-0.3669382,0.4534572,- 0.4806459,0.3655719,0.0959446,-0.4182174,-0.0534723,0.0935029,0.694712 8,-0.2606998,-0.1033612,0.197108,-0.0675408,-0.3241163,0.0745929,0.186 9892,0.3184407,-0.4854962,0.1744074,-0.0080196,0.0333476,-0.0328678,0. 1376177,-0.0238268,0.0460558,-0.0396485,0.0920387,0.1780507,0.0435182, 0.0082419,0.0454866,0.1506433,-0.0122183,0.0127133,-0.0101555,0.086190 7,0.1281946,-0.0136596,-0.0321911,0.0053493,0.1659547,-0.0582294,-0.05 35611,-0.0385544,0.2152024,0.1393091,-0.0218578,-0.0367597,-0.0440961, 0.1835733,0.0479094,-0.0521966,0.0309831,0.1595613,0.0978094,-0.044320 9,0.0702089,-0.0193356,0.0770762,-0.0394895,0.0670447,-0.0517363,0.233 4595,0.0362858,-0.0452882,-0.0307413,-0.0247048,0.3146195,-0.0053202,- 0.0101067,0.042423,0.0678505,0.1730721,-0.0240222,-0.0636242,-0.097019 8,0.2162315,0.1166518,-0.026884,-0.0087894,0.0634562,0.1752368,0.05984 58,-0.142349,0.0643334,0.1771089,-0.1506645,-0.0436826,-0.0089403,0.13 50495,0.1955291,-0.0103312,0.1445317,0.0119789,0.2897472,-0.0401714,0. 1498639,0.0435102,0.2733479,0.0425467,0.0667197,0.0279853,0.0499381,-0 .0086133,-0.0567368,-0.0015181,-0.0701712,0.0347941|Polar=73.8083778,4 .0216279,71.2377931,-8.9385303,4.4388457,92.2243408|HyperPolar=-231.33 05982,-98.0474979,-148.4009157,-201.9042278,-125.6700551,-99.1957071,- 213.233185,78.0114257,132.585088,-353.2067956|PG=C01 [X(C9H10O2)]|NIma g=0||0.42502512,-0.01441544,0.55784278,-0.12909436,-0.00761447,0.31399 663,-0.01663292,0.01730225,0.00614542,0.74360903,0.00797496,-0.0218968 3,0.00302151,0.02037556,0.26211225,-0.00797431,0.00408881,-0.02917079, -0.09929445,-0.09178062,0.34502771,-0.07943379,-0.03429175,0.02254061, 0.01655046,0.00100505,0.01217277,0.46634002,-0.03683340,-0.12187301,0. 04314840,0.00062276,0.01088554,0.01603991,0.00608641,0.35139255,0.0423 9057,0.07444650,-0.07926566,-0.00102086,0.01029925,-0.08417062,0.06996 059,-0.05231327,0.54562933,-0.15811779,0.03350140,0.06738644,-0.075669 37,-0.02479394,-0.03996462,-0.01430437,-0.00397926,0.00767588,0.491537 02,0.02035917,-0.05562983,0.00179110,-0.01686166,0.00528853,-0.0104757 1,-0.01330096,0.00258049,0.00275380,0.01967608,0.42757601,0.03976575,0 .00344973,-0.05634735,-0.02880583,-0.00819751,-0.00379780,0.01818562,0 .00279509,-0.00579022,0.04911983,-0.01543266,0.36875231,-0.00692892,0. 01134335,0.03334076,-0.20807242,-0.00655158,0.06260931,-0.00026866,-0. 00018237,0.00150988,-0.05853073,-0.01081892,-0.03629022,0.41343477,0.0 1067493,0.00220182,-0.02922277,0.00205462,-0.05576848,0.01092835,0.000 12008,-0.00016311,-0.00061120,-0.01587847,-0.06848779,-0.02687815,-0.0 1725654,0.41905303,0.02713081,-0.02613454,-0.06125667,0.08568378,0.012 62998,-0.07074700,0.00033866,0.00108241,-0.00230039,-0.05569278,-0.028 61630,-0.14584261,-0.08024078,0.00965395,0.49430400,-0.00551927,-0.035 15516,-0.00977441,-0.02180705,-0.01740401,0.02883644,-0.03254839,-0.00 565195,-0.01785702,-0.00298521,-0.00171104,-0.00005415,-0.00959012,-0. 01244944,0.01076080,0.28357014,-0.03195343,-0.07378246,-0.01478360,-0. 03086381,-0.11199234,0.06555986,-0.01533141,-0.08576484,-0.08036412,-0 .00295049,-0.00081256,-0.00052096,-0.00678135,-0.00079699,0.00564158,- 0.02096933,0.58672261,-0.00663579,-0.01619357,0.00324991,0.03274816,0. 04836122,-0.07113074,-0.02503126,-0.05275383,-0.13334013,0.00076448,0. 00046369,0.00018170,0.01078967,0.01172226,-0.00916998,0.00260302,0.034 85750,0.34180995,-0.02801018,-0.02703321,-0.04847931,-0.27582076,0.036 17624,-0.01939707,-0.00772029,-0.00349144,-0.00147489,0.00225886,-0.00 050425,-0.00165353,-0.01740991,-0.00101215,-0.00199475,-0.01758609,0.0 4232694,-0.03778880,0.49031784,-0.01551813,-0.00297899,-0.01668471,0.0 7445492,-0.04097902,0.00949880,-0.00661359,0.00137054,0.00661561,0.000 36894,0.00076742,-0.00098109,-0.00141725,0.00112728,0.00163423,0.03144 249,-0.03512254,0.03771130,-0.15705075,0.28424072,-0.01623813,-0.00228 870,-0.00979577,-0.06662745,0.00734679,-0.04713244,0.00138553,-0.00219 434,-0.00789870,-0.00029322,0.00026244,-0.00042381,0.00764634,-0.00278 318,0.00559203,-0.04036796,0.04566932,-0.02749556,0.11318729,-0.153405 46,0.25001751,-0.06974435,0.00726997,-0.01968453,0.01593858,0.00192797 ,0.01508356,0.00375838,-0.00775180,0.00124270,-0.01506354,0.02596359,0 .01031647,0.00020388,-0.00052376,-0.00063335,0.00002243,-0.00380970,-0 .00064377,-0.01075751,-0.00284350,0.00191943,0.50092933,0.03804325,-0. 20868746,0.00837033,-0.01854561,-0.02539175,-0.03319587,-0.00509098,-0 .03026856,0.00260133,0.01190306,-0.01259565,-0.01276666,-0.00083456,-0 .00014211,0.00078025,-0.00142161,-0.00079113,0.00092600,0.01720044,0.0 0544137,0.00138497,-0.10589526,0.50301021,-0.00369979,-0.00447199,-0.0 5536879,-0.00395006,-0.02122108,-0.01129835,-0.00276055,0.01582372,0.0 0223206,0.00823217,-0.00583177,-0.00346989,0.00031341,0.00036185,-0.00 098634,-0.00075902,-0.00036079,-0.00094577,0.00697661,0.00343769,0.000 18381,-0.34763412,0.10062626,0.55154786,-0.00313206,0.04526052,0.03337 746,-0.00964136,-0.00444268,-0.01016129,-0.00064431,-0.00038158,-0.000 39852,-0.00004062,-0.00000003,-0.00105459,-0.00042357,0.00070710,0.001 04835,-0.00072515,0.00144379,0.00015974,0.00771657,0.00242659,-0.00147 770,-0.34023386,0.12093938,0.31047409,0.36463208,0.03295911,-0.0359624 2,-0.03757545,0.00331783,0.00134893,0.00456887,0.00095616,0.00029468,- 0.00042265,0.00108526,-0.00296650,0.00016387,0.00056764,-0.00009475,-0 .00100897,0.00034282,-0.00054183,-0.00036158,-0.00227186,0.00011800,-0 .00133983,0.13923107,-0.11697331,-0.15063430,-0.16256369,0.15068226,0. 02242826,-0.04103999,-0.01345317,0.00536864,0.00489795,0.00622135,0.00 080417,0.00022362,-0.00011808,0.00000113,-0.00258338,0.00196293,0.0003 8460,-0.00065211,-0.00053905,0.00031759,-0.00065098,0.00018288,-0.0052 5923,-0.00268965,0.00007721,0.30967585,-0.13375856,-0.39024828,-0.3727 0351,0.17607150,0.42308144,0.00550950,0.00404102,0.00763781,-0.1077492 0,-0.02948894,0.03238429,-0.04871115,-0.00812803,-0.04409807,-0.001058 85,-0.00074336,0.00129388,-0.00261760,-0.00422446,0.00206233,-0.130214 55,0.02497247,-0.01183479,-0.03883640,-0.02775583,0.03906218,0.0014603 3,-0.00439741,-0.00181595,-0.00138276,-0.00013387,0.00139616,0.3573989 8,0.00401571,0.00754628,0.01043877,-0.05260874,-0.00707557,0.01787884, -0.00400652,0.00289704,-0.01794813,-0.00116328,-0.00005420,0.00059042, -0.00140055,0.00204379,-0.00091793,0.01741657,-0.03581736,0.00004051,- 0.01079127,-0.10010090,0.04085632,0.00441117,-0.00702822,-0.00405449,- 0.00402623,-0.00008370,0.00293643,0.05192477,0.25106150,-0.00691655,-0 .00746353,-0.01196525,0.06380447,0.01499954,-0.00741532,-0.05512513,-0 .01279483,-0.03356853,0.00172709,0.00034442,-0.00037922,0.00186786,0.0 0098388,0.00052623,-0.00861095,0.00229804,-0.01696816,0.00509187,0.048 34141,-0.06029764,-0.00513387,0.00584278,0.00295352,0.00388922,0.00005 728,-0.00213388,-0.00227660,-0.02581185,0.23032514,-0.02796618,-0.0100 6723,0.01109902,0.00171669,0.00056426,0.00907383,-0.18974787,0.0214214 4,-0.00377508,0.00001000,-0.00124845,0.00047310,-0.00018001,-0.0004394 5,-0.00005108,-0.02204759,0.03229712,0.03451431,-0.00300021,0.00416746 ,0.00404584,-0.00172142,0.00091920,0.00081179,0.00072265,-0.00231515,- 0.00094393,-0.03061797,-0.01650941,-0.00691664,0.43375060,-0.01894315, 0.00383135,0.00361388,0.00241109,0.00270431,0.00149489,0.03107069,-0.0 5845279,0.01123356,-0.00069588,-0.00135561,0.00150713,-0.00013870,0.00 006362,-0.00013400,0.03008607,-0.01862991,-0.02872081,0.00143517,0.018 86178,0.00077926,-0.00024261,-0.00239723,-0.00079191,-0.00465737,-0.00 356184,-0.00035849,-0.01684234,-0.08043584,-0.02273555,-0.03434150,0.4 3674372,0.01641111,0.00327103,0.00086789,-0.00459726,0.00434699,-0.009 19310,0.01948832,0.00817368,-0.04384123,0.00022140,0.00070701,-0.00024 515,-0.00013131,-0.00107519,0.00049371,0.03870556,-0.03322451,-0.02209 833,0.01970721,0.01630207,-0.05439230,0.00187350,-0.00286856,-0.001061 49,-0.00167332,0.00007301,0.00166214,-0.02828985,-0.03084274,-0.045937 55,-0.09897981,-0.04639129,0.30272202,-0.02367395,0.02163642,-0.003413 87,-0.00263066,-0.00022483,-0.00129065,-0.00015625,0.00009303,0.000237 67,-0.07878089,0.06634758,-0.04170870,-0.00516206,0.00477242,-0.012220 77,-0.00085748,-0.00026644,-0.00006241,0.00052835,0.00000500,-0.000029 57,-0.00210969,-0.00043398,-0.00014674,0.00018489,0.00022554,0.0002346 3,0.00032299,-0.00022779,0.00011903,0.00019831,0.00016242,-0.00010441, 0.10562596,0.01117060,-0.00514934,0.00133825,0.00081015,0.00054402,-0. 00005122,-0.00039130,0.00040556,0.00005726,0.06946850,-0.13222696,0.06 253303,-0.00003483,0.00501213,0.00035109,-0.00053076,-0.00024295,0.000 01939,-0.00028229,-0.00015286,-0.00006020,0.00054122,-0.00047002,-0.00 022238,-0.00012136,0.00005777,0.00009820,0.00049289,-0.00003333,-0.000 02934,-0.00015365,-0.00022679,0.00025811,-0.08465286,0.15456442,0.0047 3733,-0.00752095,0.00580431,-0.00110744,-0.00014603,-0.00051687,-0.000 16106,-0.00016469,0.00030078,-0.04201382,0.06162466,-0.07489511,-0.016 77346,0.01429701,-0.02217857,0.00005435,0.00001996,0.00008095,0.000257 68,0.00022784,0.00014440,0.00114681,0.00090448,0.00041263,0.00012073,- 0.00053778,-0.00063634,-0.00018223,-0.00013634,0.00005717,0.00003646,0 .00008300,-0.00015488,0.05571776,-0.07456467,0.09209108,-0.02521206,-0 .01627692,0.00985661,-0.00183508,-0.00081077,-0.00144384,-0.00157981,0 .00084532,-0.00045872,-0.09522473,-0.08593545,0.00522856,-0.00649544,- 0.01083086,-0.00821856,0.00000273,0.00017062,0.00001464,0.00063681,0.0 0027695,0.00004881,-0.00236371,0.00073822,0.00208009,0.00026554,-0.000 45509,-0.00064999,-0.00003799,-0.00026808,0.00023276,-0.00014796,-0.00 020840,0.00004671,0.00640475,0.00455139,-0.00065646,0.12592073,-0.0038 8153,0.00272825,0.00062662,-0.00086078,-0.00016057,-0.00022750,0.00061 782,-0.00051399,0.00007521,-0.08840544,-0.15560342,0.00495148,-0.01000 416,-0.00943447,-0.00744510,-0.00005057,0.00001978,-0.00002833,0.00009 656,-0.00004609,0.00010136,0.00160438,0.00185564,-0.00066419,-0.000179 08,-0.00045714,0.00005548,0.00007311,-0.00002674,-0.00008000,0.0001903 6,0.00014853,-0.00012049,-0.00695735,-0.02280420,0.00654681,0.10785286 ,0.18403782,0.01029508,0.00879800,-0.00029520,-0.00064947,-0.00038110, -0.00116023,0.00112692,-0.00019415,-0.00017270,0.00655364,0.00574708,- 0.03560291,-0.01521663,-0.02092612,-0.00628986,-0.00002556,-0.00010094 ,-0.00004825,-0.00006372,0.00016187,0.00027351,0.00071461,0.00018431,0 .00042608,-0.00001979,0.00007651,-0.00009142,-0.00003894,-0.00004970,- 0.00006523,0.00017233,0.00021099,-0.00014925,0.00315807,0.01126590,0.0 0183537,-0.00486620,-0.00357752,0.04244171,-0.00007057,0.00012485,-0.0 0009068,-0.01009906,-0.01963941,0.02211995,0.00009189,-0.00018480,-0.0 0006381,0.00178739,0.00693708,-0.01117055,-0.03713508,-0.01182712,0.01 017024,-0.00156080,0.00033310,0.00125627,0.00041586,0.00003455,-0.0003 9784,-0.00015063,0.00020934,0.00029480,0.00009482,-0.00006689,-0.00013 986,-0.00099785,0.00005334,0.00026645,-0.00000083,0.00005658,-0.000312 82,-0.00035471,-0.00044759,-0.00139661,0.00036220,0.00025281,-0.000189 06,0.04352673,-0.00000009,-0.00066205,-0.00028562,-0.00708338,-0.00187 086,0.00904321,0.00001922,-0.00008868,0.00003429,0.00036637,0.00492132 ,0.00035138,-0.01252896,-0.12442420,0.09251946,-0.00022945,-0.00013309 ,0.00022795,0.00008449,-0.00015899,-0.00050443,-0.00005748,0.00065464, -0.00028856,-0.00000358,-0.00027406,0.00006630,0.00025513,-0.00001233, -0.00000987,0.00008018,-0.00002356,-0.00002550,-0.00018060,-0.00032676 ,-0.00072456,-0.00008867,0.00078024,-0.00054614,0.01709921,0.14478759, -0.00004924,-0.00002748,-0.00095136,0.01370560,0.01025556,-0.01076123, 0.00000026,-0.00011620,0.00000254,-0.00465269,0.01234447,-0.02889280,0 .00992761,0.09005768,-0.12409706,0.00029603,-0.00059003,0.00010059,-0. 00024600,0.00005460,-0.00008634,0.00041057,-0.00080915,-0.00052814,-0. 00029527,0.00028508,0.00031193,-0.00016090,-0.00002120,0.00012988,-0.0 0005875,-0.00006926,0.00000279,-0.00061049,-0.00062747,-0.00209820,-0. 00052962,0.00013209,0.00015932,-0.01730718,-0.11167415,0.16151876,0.00 008286,0.00023081,0.00158373,-0.02049491,0.02212508,0.01339751,0.00013 185,0.00009726,-0.00004032,0.00421955,-0.00850752,-0.00357059,-0.06052 307,0.05538349,0.02223966,-0.00000558,0.00010177,-0.00017103,0.0003897 9,-0.00008888,0.00057609,-0.00000939,-0.00002738,0.00006241,-0.0000087 9,-0.00008256,-0.00006538,0.00022213,-0.00058189,0.00020427,0.00009059 ,0.00004510,-0.00001008,0.00053372,-0.00025453,0.00008430,-0.00028662, -0.00022759,-0.00104530,0.00404426,0.00223866,-0.00041935,0.07173908,0 .00014073,0.00017401,0.00014266,0.00766097,0.00081107,-0.00535376,0.00 002917,0.00000791,0.00005413,0.00063785,-0.00962030,-0.01169724,0.0558 9774,-0.17048968,-0.05954698,-0.00047497,0.00025855,0.00005189,-0.0003 7388,-0.00054699,0.00003213,0.00021820,-0.00037497,-0.00021530,-0.0001 7490,0.00014676,0.00019760,0.00023800,-0.00006636,0.00017360,-0.000188 26,-0.00010894,0.00023242,-0.00006970,0.00077706,0.00022015,-0.0002313 6,-0.00025240,-0.00044217,0.00698930,-0.02328516,0.00076064,-0.0702703 8,0.20226998,0.00110838,0.00010742,-0.00151230,0.01350191,-0.00745046, -0.00424317,0.00007077,-0.00004118,-0.00021938,0.00148605,-0.02178834, -0.01543872,0.02050730,-0.05677601,-0.05677475,0.00085201,0.00003212,- 0.00018744,-0.00040080,-0.00023479,-0.00042414,0.00011860,-0.00050411, -0.00023667,-0.00008610,0.00013354,0.00013203,-0.00053491,0.00018970,0 .00002314,-0.00004582,-0.00001183,-0.00013656,-0.00026721,-0.00041605, -0.00014022,-0.00043663,-0.00047725,-0.00150762,-0.00324882,0.01190523 ,0.00503522,-0.03277802,0.07519165,0.07553242,0.00548852,-0.00566668,0 .00628760,-0.00032134,-0.00009791,0.00054779,-0.07255836,0.02812611,-0 .06982246,0.00021352,0.00017166,-0.00021986,-0.00015349,0.00017775,0.0 0014694,0.00036633,-0.00068551,-0.00487186,0.00005182,-0.00006759,0.00 029825,-0.00051568,0.00085097,0.00119035,0.00021042,-0.00018993,-0.000 22621,-0.00190289,-0.00070189,-0.00182232,-0.02126964,0.01041883,-0.01 817537,-0.00012133,-0.00008315,0.00025093,0.00010451,-0.00003996,0.000 05131,0.00001838,-0.00001165,-0.00005297,0.00000984,-0.00004067,0.0000 1265,0.09214834,0.00346581,-0.01091425,0.02039866,-0.00059477,-0.00093 987,0.00003688,0.02877204,-0.05673190,0.04991413,0.00045713,0.00038023 ,-0.00013643,-0.00000955,0.00031655,-0.00001599,-0.00580815,0.00420382 ,-0.01222902,0.00005928,-0.00022368,0.00044086,-0.00066964,0.00017080, 0.00126496,0.00016380,0.00028084,-0.00036289,-0.00129146,0.00042345,-0 .00162452,0.00744447,0.00019130,0.00664844,-0.00007541,0.00010257,-0.0 0000784,0.00013666,-0.00006127,-0.00004360,0.00005727,-0.00001406,0.00 001050,-0.00005490,0.00001109,0.00004961,-0.03209644,0.06227929,-0.000 58306,0.01396033,-0.01494564,0.00028472,0.00024260,-0.00221848,-0.0702 3653,0.04863552,-0.16168922,-0.00017382,-0.00030394,0.00004446,-0.0001 1849,0.00004971,0.00000140,-0.01005540,-0.00045828,-0.02137241,0.00012 145,-0.00053736,0.00098149,-0.00030507,0.00067381,0.00014384,0.0001840 9,-0.00039895,-0.00056929,-0.00003579,0.00054222,-0.00122506,-0.006386 81,0.00113845,0.00181003,0.00031004,-0.00001507,-0.00002290,-0.0000158 8,0.00007516,0.00008693,0.00004099,0.00002667,-0.00005407,0.00003317,- 0.00003386,-0.00003655,0.08660519,-0.06336308,0.19861266,-0.00091683,- 0.00195297,-0.00009335,0.00367778,-0.00455629,-0.00149596,0.00433194,- 0.00298623,-0.00025705,0.00008701,0.00011099,-0.00002526,-0.00002194,0 .00046970,-0.00003528,-0.03386413,0.00996197,0.00298185,-0.00174865,0. 00100070,0.00051694,-0.00055359,0.00058446,-0.00000627,0.00026673,-0.0 0018975,-0.00012964,-0.01012261,0.02466512,0.00112462,-0.00125358,0.00 014973,-0.00023951,-0.00001752,-0.00013432,0.00001851,0.00001981,0.000 00855,0.00000948,0.00002916,0.00001339,-0.00006595,-0.00005957,-0.0001 4254,0.00006668,0.00014118,0.00003460,0.00012417,0.03987805,-0.0000388 5,-0.00070677,0.00022031,-0.00097828,-0.01784405,0.00303240,0.00011383 ,-0.01217556,-0.00636332,0.00011573,0.00005604,-0.00002863,0.00033055, 0.00005449,-0.00042846,0.02049103,-0.22536482,-0.02513795,0.00097187,- 0.00091868,0.00028775,0.00019983,-0.00089731,-0.00035741,-0.00021508,0 .00031680,0.00026607,0.00529691,-0.00751206,0.00014424,0.00088234,-0.0 0083040,-0.00094089,-0.00013837,0.00005690,-0.00003359,-0.00006541,-0. 00002022,-0.00001411,0.00004007,-0.00002667,0.00009197,-0.00011576,0.0 0017159,0.00014384,-0.00016709,0.00037905,-0.00023074,-0.02690225,0.26 550274,0.00021087,0.00030986,0.00028787,-0.00065379,0.01145287,0.00395 764,0.00074865,-0.01736880,-0.00281392,-0.00012987,-0.00008868,-0.0001 0401,-0.00016336,-0.00000228,-0.00023132,0.00204575,-0.02365845,-0.040 22591,-0.00078768,0.00017961,-0.00112777,0.00019966,-0.00046748,-0.000 24001,-0.00017931,-0.00001192,0.00022394,0.00016498,0.00168249,0.00228 641,0.00047554,-0.00070026,-0.00071631,-0.00003012,0.00000661,0.000016 06,-0.00005925,0.00001453,0.00000434,0.00003551,0.00001986,0.00008749, 0.00002431,0.00015849,0.00004340,0.00012544,-0.00058627,0.00002834,-0. 00209945,0.02927737,0.03883014,-0.00039511,-0.00010962,0.00026636,-0.0 0046244,0.00064353,0.00034308,-0.01805100,0.02486652,-0.00049662,0.000 22266,0.00005202,-0.00000728,0.00008792,-0.00005885,-0.00005982,-0.001 87174,0.00039107,0.00062599,0.00072221,0.00102441,-0.00094305,-0.00340 359,-0.00146880,0.00172827,-0.00086416,-0.00192690,-0.00079226,0.00190 242,-0.00318888,0.00236507,-0.05343275,0.05897016,-0.00262029,0.000003 63,0.00005582,-0.00006378,-0.00000149,-0.00004087,-0.00003306,-0.00001 582,-0.00001539,0.00005093,-0.00001220,0.00004172,0.00002164,-0.001600 31,0.00042068,0.00031466,0.00003972,0.00005693,0.00002896,0.07145817,- 0.00048270,-0.00299401,-0.00302894,0.00363016,0.00129765,0.00240256,0. 01081055,-0.00518535,0.00021458,0.00033473,-0.00037803,0.00021192,-0.0 0009599,-0.00010996,0.00002929,0.00026839,-0.00127033,-0.00078077,-0.0 0411302,-0.00411344,0.00164476,-0.00598428,0.00427322,0.00398745,0.004 40225,-0.00197381,-0.00210820,0.00437729,-0.00875327,-0.01451466,0.056 66217,-0.19709828,0.00588254,0.00013270,0.00000707,-0.00003717,0.00002 887,0.00006741,0.00002192,0.00001202,0.00008916,-0.00002691,0.00005359 ,-0.00003654,-0.00001443,0.00000703,-0.00014839,0.00021044,0.00011615, -0.00010960,0.00000149,-0.07105200,0.23369903,0.00127098,-0.00013274,0 .00004021,-0.00060596,-0.00020363,-0.00078696,0.00075247,0.00170655,0. 00395018,-0.00002510,0.00002614,0.00004647,-0.00007660,0.00012331,0.00 004843,-0.00035373,-0.00118120,-0.00115712,0.00267236,0.00291566,-0.00 099535,0.00094737,0.00085212,0.00052725,0.00008328,-0.00025776,-0.0006 6917,0.00218038,-0.02761874,-0.00861114,-0.00309033,0.01079575,-0.0337 4081,0.00001464,0.00000347,0.00001403,0.00001921,0.00000927,0.00000658 ,0.00001912,-0.00001042,-0.00003338,-0.00001447,-0.00001302,-0.0000167 9,-0.00001375,-0.00013161,-0.00005515,0.00029887,-0.00020298,-0.000057 29,-0.00300283,-0.00028852,0.03944333,-0.00209900,0.00235548,0.0019146 7,-0.00240836,-0.00023964,-0.00159105,-0.02609630,-0.01328767,0.016335 09,-0.00033779,-0.00044424,0.00037254,0.00007604,-0.00000500,-0.000004 42,-0.00114142,0.00034528,0.00098099,0.00268019,0.00152802,-0.00275437 ,0.00033242,-0.00083575,-0.00046774,-0.00010822,0.00038159,0.00027716, 0.00200705,0.00079369,0.00521429,-0.08573940,-0.05983399,0.05800128,0. 00000569,-0.00000913,-0.00002695,-0.00013319,0.00003694,0.00004902,-0. 00003154,-0.00002573,0.00003059,-0.00003165,0.00005415,0.00001128,-0.0 0024376,-0.00033130,-0.00010321,-0.00015072,0.00004841,0.00002647,0.00 558587,0.00105867,-0.00100359,0.10777286,0.00094756,0.00108985,0.00150 629,-0.00276235,-0.00020614,-0.00173243,-0.00221770,0.00301001,0.00066 277,-0.00018178,0.00001024,-0.00002210,0.00002161,-0.00009360,0.000041 45,0.00013269,-0.00014076,-0.00051682,0.00354187,0.00185911,-0.0035689 6,0.00062561,-0.00100538,-0.00037502,-0.00056059,0.00000960,0.00024923 ,0.00138774,0.00333354,0.00033183,-0.06140839,-0.10204354,0.06993741,- 0.00005693,0.00004953,-0.00002854,-0.00004955,-0.00000793,0.00000086,- 0.00005210,-0.00002024,0.00001868,-0.00003214,0.00006857,-0.00000267,0 .00023464,0.00033563,-0.00020529,0.00011209,0.00005257,-0.00010580,-0. 00856056,-0.01791736,0.01404132,0.06891554,0.11229963,-0.00054164,0.00 079021,0.00140438,-0.00167574,-0.00043459,-0.00156063,0.00613316,0.001 07785,0.00194602,-0.00044934,-0.00024827,0.00001426,-0.00012693,-0.000 03313,0.00012569,0.00140726,-0.00095499,-0.00206878,0.00152963,-0.0020 0285,-0.00148358,0.00010515,-0.00006693,0.00012593,-0.00010599,-0.0000 7291,-0.00019204,0.00970810,0.00974011,-0.02751544,0.05953334,0.066898 12,-0.09916181,0.00003922,0.00000018,0.00001733,-0.00004099,0.00005828 ,0.00005176,-0.00002024,0.00001206,-0.00004158,0.00000764,0.00001237,- 0.00004817,-0.00002471,-0.00012444,0.00061962,0.00009510,-0.00024717,- 0.00003607,0.00207933,0.00680090,0.00221207,-0.07750846,-0.08047081,0. 12574753,0.00122353,0.00169472,0.00256248,-0.02668107,0.01718611,-0.01 255371,0.00022283,0.00045922,-0.00000332,-0.00030747,-0.00005320,0.000 05450,-0.00014409,0.00015077,-0.00061479,-0.00186309,0.00056438,-0.000 55471,-0.10543675,0.09430705,-0.03978881,0.00066095,-0.00161334,-0.000 67049,-0.00055336,0.00041830,0.00041088,0.00557704,-0.00754222,0.00081 431,0.00052048,0.00080257,0.00085085,-0.00004326,0.00002303,-0.0000306 1,-0.00006919,-0.00002848,-0.00003562,0.00001336,-0.00000087,0.0000535 7,-0.00003673,0.00007078,0.00005750,-0.00003058,-0.00001386,-0.0001304 4,0.00015073,0.00008809,0.00003967,0.00022501,-0.00008893,-0.00016885, 0.00009398,-0.00003025,-0.00020801,0.12655836,0.00023394,0.00001708,0. 00024456,-0.00135543,-0.00038503,-0.00182146,0.00050195,0.00012119,0.0 0015560,-0.00012072,-0.00019793,0.00030377,-0.00012380,0.00011263,-0.0 0001944,0.00158435,0.00037398,0.00231183,0.10476407,-0.12882064,0.0671 7932,-0.00058916,0.00016455,-0.00052233,0.00011215,-0.00030581,0.00040 471,0.00039606,-0.02027393,0.01147390,0.00192042,0.00220551,-0.0002027 1,0.00004893,0.00004198,-0.00006712,-0.00003160,0.00002842,-0.00004881 ,-0.00001095,0.00012913,-0.00001419,-0.00001730,0.00007593,-0.00003366 ,-0.00001509,0.00001647,0.00008601,-0.00035204,-0.00019380,-0.00002398 ,-0.00002437,0.00103811,-0.00037991,-0.00048481,-0.00064777,-0.0006482 3,-0.10635801,0.14661696,0.00006794,0.00045413,0.00068635,-0.01221948, 0.00064426,-0.00036840,-0.00088983,0.00035754,0.00057656,-0.00003149,0 .00005130,0.00004324,0.00019553,0.00070915,-0.00058468,0.00174733,0.00 232523,0.00044641,-0.03133284,0.04977368,-0.04555394,-0.00011488,-0.00 094225,-0.00037532,-0.00002654,0.00044048,0.00026775,-0.00670333,0.022 21639,-0.01990924,0.00001870,0.00187260,0.00312155,-0.00005757,0.00001 691,-0.00005471,-0.00005064,-0.00004726,-0.00002921,0.00014006,-0.0000 3792,0.00016600,-0.00008918,0.00007423,0.00014098,-0.00008903,-0.00000 380,-0.00017407,-0.00081748,0.00045518,-0.00018471,0.00029183,-0.00015 734,-0.00008746,0.00020601,0.00018817,-0.00018393,0.04985353,-0.078367 94,0.06201337,0.01052325,0.00020956,0.00663353,-0.00117149,0.00026849, -0.00140524,0.00039429,0.00024083,0.00041332,0.00008348,0.00051081,-0. 00024981,-0.00014569,-0.00000523,0.00018481,0.00022814,0.00070243,0.00 015555,0.00061535,0.00032073,0.00023091,-0.07667884,-0.05082629,0.0297 4788,-0.01633516,-0.00928901,0.03961054,-0.00015585,-0.00026433,0.0000 8161,0.00011473,0.00029567,-0.00017202,0.00009982,-0.00001759,-0.00001 223,-0.00032956,-0.00005709,0.00005265,0.00003277,0.00006921,-0.000026 59,0.00000497,-0.00001172,-0.00001676,-0.00003553,-0.00006592,0.000126 26,0.00008740,-0.00001381,-0.00002277,-0.00013607,-0.00007746,0.000096 04,-0.00003250,-0.00000714,0.00006451,-0.00008047,-0.00007849,-0.00009 762,0.08291747,-0.00792005,-0.03419566,0.01433281,-0.00011674,-0.00047 996,0.00006647,0.00114100,-0.00174847,-0.00109520,0.00025481,-0.001651 30,-0.00019701,0.00001687,0.00001839,-0.00009524,0.00009250,-0.0003759 5,0.00003049,0.00026225,0.00037366,0.00015827,-0.05362557,-0.10854122, 0.06451452,0.00187060,0.00993537,-0.00126582,-0.00044849,-0.00002833,0 .00007199,0.00012287,0.00041183,-0.00014110,-0.00013990,0.00001323,0.0 0004517,0.00065141,-0.00027796,-0.00014330,0.00002959,-0.00004241,-0.0 0003532,-0.00001603,0.00000873,-0.00000203,-0.00012451,-0.00005738,-0. 00009450,-0.00001188,0.00001095,-0.00009067,-0.00007719,-0.00038254,-0 .00005310,-0.00002016,-0.00003436,-0.00008486,-0.00003665,-0.00011513, -0.00002111,0.05809564,0.13715895,0.00591755,0.00321576,0.00799000,-0. 00003794,0.00131221,0.00046346,0.00049917,-0.00112360,0.00054996,0.000 25718,-0.00074755,0.00018310,0.00004515,0.00007214,-0.00009281,0.00023 406,0.00044330,0.00015529,-0.00066302,-0.00031135,-0.00016133,0.030399 92,0.06223266,-0.09379540,0.03884046,0.01074964,-0.02547136,0.00007760 ,0.00028620,-0.00030765,-0.00000461,0.00028375,0.00014717,0.00011137,0 .00003830,-0.00007612,-0.00010015,0.00002113,0.00012634,-0.00000711,-0 .00009928,0.00002988,-0.00000998,0.00000031,0.00001503,-0.00019836,-0. 00013374,0.00003549,0.00002961,0.00006661,-0.00002937,-0.00009741,-0.0 0045002,-0.00007821,0.00003897,0.00005109,0.00002748,0.00006279,-0.000 00921,0.00004598,-0.07539489,-0.07589938,0.11024354||-0.00004591,-0.00 003140,-0.00004419,-0.00000018,0.00008424,0.00001301,0.00000484,0.0000 3673,0.00000437,0.00002866,-0.00000925,0.00002178,-0.00000532,0.000015 42,-0.00001407,-0.00002254,-0.00004146,0.00003668,-0.00002833,-0.00001 446,0.00002895,0.00000530,-0.00001928,-0.00001478,0.00000868,0.0000127 2,-0.00000715,0.00002777,-0.00000370,-0.00003031,0.00000539,0.00000741 ,0.00001707,-0.00000104,0.00000526,-0.00000020,-0.00000223,-0.00000038 ,0.00000114,0.00000313,-0.00001575,0.00000145,0.00000141,-0.00000796,- 0.00000348,0.00000827,-0.00000877,0.00000685,-0.00000306,0.00001896,-0 .00000660,0.00000644,0.00000053,0.00000042,-0.00000330,-0.00002108,-0. 00002390,0.00001592,-0.00000724,0.00000275,-0.00000389,-0.00000055,0.0 0001021|||@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 21:17:49 2017.