Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10884. 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 12-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2 _product_endo_opt_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- exercise2_product_endo_b3lyp ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60034 -0.6707 1.4697 C 0.60033 0.67067 1.46972 C 0.72391 1.30237 0.09898 C 2.04027 0.77327 -0.53635 C 2.04028 -0.77325 -0.53637 C 0.72392 -1.30238 0.09895 H 0.52219 -1.30961 2.33467 H 0.52219 1.30955 2.3347 H 0.70692 2.40844 0.14466 H 2.15658 1.16543 -1.56042 H 2.15657 -1.16537 -1.56046 H 0.70694 -2.40844 0.1446 H 2.90164 -1.15586 0.03937 H 2.90163 1.15586 0.03942 C -2.3254 0. 0.33508 C -0.42769 -0.77933 -0.80262 C -0.42769 0.77934 -0.80261 H -2.10693 0. 1.41227 H -0.40481 -1.23375 -1.81083 H -0.4048 1.23378 -1.81081 H -3.38832 -0.00001 0.05863 O -1.72247 1.15207 -0.2833 O -1.72246 -1.15207 -0.28329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 estimate D2E/DX2 ! ! R2 R(1,6) 1.5143 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5143 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5545 estimate D2E/DX2 ! ! R7 R(3,9) 1.1071 estimate D2E/DX2 ! ! R8 R(3,17) 1.5533 estimate D2E/DX2 ! ! R9 R(4,5) 1.5465 estimate D2E/DX2 ! ! R10 R(4,10) 1.1027 estimate D2E/DX2 ! ! R11 R(4,14) 1.1044 estimate D2E/DX2 ! ! R12 R(5,6) 1.5545 estimate D2E/DX2 ! ! R13 R(5,11) 1.1027 estimate D2E/DX2 ! ! R14 R(5,13) 1.1044 estimate D2E/DX2 ! ! R15 R(6,12) 1.1071 estimate D2E/DX2 ! ! R16 R(6,16) 1.5533 estimate D2E/DX2 ! ! R17 R(15,18) 1.0991 estimate D2E/DX2 ! ! R18 R(15,21) 1.0983 estimate D2E/DX2 ! ! R19 R(15,22) 1.4399 estimate D2E/DX2 ! ! R20 R(15,23) 1.4399 estimate D2E/DX2 ! ! R21 R(16,17) 1.5587 estimate D2E/DX2 ! ! R22 R(16,19) 1.1061 estimate D2E/DX2 ! ! R23 R(16,23) 1.444 estimate D2E/DX2 ! ! R24 R(17,20) 1.1061 estimate D2E/DX2 ! ! R25 R(17,22) 1.444 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.6539 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.3393 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.0068 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.654 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.3393 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.0067 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.2814 estimate D2E/DX2 ! ! A8 A(2,3,9) 112.2189 estimate D2E/DX2 ! ! A9 A(2,3,17) 108.9313 estimate D2E/DX2 ! ! A10 A(4,3,9) 111.7093 estimate D2E/DX2 ! ! A11 A(4,3,17) 106.0215 estimate D2E/DX2 ! ! A12 A(9,3,17) 110.4247 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.9 estimate D2E/DX2 ! ! A14 A(3,4,10) 110.3541 estimate D2E/DX2 ! ! A15 A(3,4,14) 109.2361 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.8303 estimate D2E/DX2 ! ! A17 A(5,4,14) 110.268 estimate D2E/DX2 ! ! A18 A(10,4,14) 106.1817 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9001 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.8301 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.2682 estimate D2E/DX2 ! ! A22 A(6,5,11) 110.3539 estimate D2E/DX2 ! ! A23 A(6,5,13) 109.2361 estimate D2E/DX2 ! ! A24 A(11,5,13) 106.1817 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.2817 estimate D2E/DX2 ! ! A26 A(1,6,12) 112.219 estimate D2E/DX2 ! ! A27 A(1,6,16) 108.931 estimate D2E/DX2 ! ! A28 A(5,6,12) 111.7092 estimate D2E/DX2 ! ! A29 A(5,6,16) 106.0215 estimate D2E/DX2 ! ! A30 A(12,6,16) 110.4248 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.0432 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.735 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.7346 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.2873 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.2874 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.2852 estimate D2E/DX2 ! ! A37 A(6,16,17) 109.6782 estimate D2E/DX2 ! ! A38 A(6,16,19) 112.0479 estimate D2E/DX2 ! ! A39 A(6,16,23) 111.6617 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.2568 estimate D2E/DX2 ! ! A41 A(17,16,23) 104.9592 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.9054 estimate D2E/DX2 ! ! A43 A(3,17,16) 109.6781 estimate D2E/DX2 ! ! A44 A(3,17,20) 112.0476 estimate D2E/DX2 ! ! A45 A(3,17,22) 111.6622 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.2569 estimate D2E/DX2 ! ! A47 A(16,17,22) 104.9591 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.9052 estimate D2E/DX2 ! ! A49 A(15,22,17) 108.8685 estimate D2E/DX2 ! ! A50 A(15,23,16) 108.8686 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0002 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9893 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9893 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 57.6546 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.2838 estimate D2E/DX2 ! ! D7 D(2,1,6,16) -56.6937 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -122.3551 estimate D2E/DX2 ! ! D9 D(7,1,6,12) 0.7065 estimate D2E/DX2 ! ! D10 D(7,1,6,16) 123.2966 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -57.655 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 179.2835 estimate D2E/DX2 ! ! D13 D(1,2,3,17) 56.6932 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 122.3549 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -0.7065 estimate D2E/DX2 ! ! D16 D(8,2,3,17) -123.2968 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 54.7451 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 177.2697 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -66.3535 estimate D2E/DX2 ! ! D20 D(9,3,4,5) 178.1204 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -59.3549 estimate D2E/DX2 ! ! D22 D(9,3,4,14) 57.0219 estimate D2E/DX2 ! ! D23 D(17,3,4,5) -61.5401 estimate D2E/DX2 ! ! D24 D(17,3,4,10) 60.9846 estimate D2E/DX2 ! ! D25 D(17,3,4,14) 177.3614 estimate D2E/DX2 ! ! D26 D(2,3,17,16) -53.7715 estimate D2E/DX2 ! ! D27 D(2,3,17,20) 178.2354 estimate D2E/DX2 ! ! D28 D(2,3,17,22) 62.1419 estimate D2E/DX2 ! ! D29 D(4,3,17,16) 61.3939 estimate D2E/DX2 ! ! D30 D(4,3,17,20) -66.5992 estimate D2E/DX2 ! ! D31 D(4,3,17,22) 177.3074 estimate D2E/DX2 ! ! D32 D(9,3,17,16) -177.435 estimate D2E/DX2 ! ! D33 D(9,3,17,20) 54.5719 estimate D2E/DX2 ! ! D34 D(9,3,17,22) -61.5216 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -0.0004 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 122.2419 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -120.4772 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -122.2431 estimate D2E/DX2 ! ! D39 D(10,4,5,11) -0.0007 estimate D2E/DX2 ! ! D40 D(10,4,5,13) 117.2802 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 120.4761 estimate D2E/DX2 ! ! D42 D(14,4,5,11) -117.2815 estimate D2E/DX2 ! ! D43 D(14,4,5,13) -0.0007 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -54.7443 estimate D2E/DX2 ! ! D45 D(4,5,6,12) -178.1198 estimate D2E/DX2 ! ! D46 D(4,5,6,16) 61.5406 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -177.2688 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 59.3557 estimate D2E/DX2 ! ! D49 D(11,5,6,16) -60.9839 estimate D2E/DX2 ! ! D50 D(13,5,6,1) 66.3544 estimate D2E/DX2 ! ! D51 D(13,5,6,12) -57.0211 estimate D2E/DX2 ! ! D52 D(13,5,6,16) -177.3607 estimate D2E/DX2 ! ! D53 D(1,6,16,17) 53.7725 estimate D2E/DX2 ! ! D54 D(1,6,16,19) -178.2343 estimate D2E/DX2 ! ! D55 D(1,6,16,23) -62.1408 estimate D2E/DX2 ! ! D56 D(5,6,16,17) -61.3931 estimate D2E/DX2 ! ! D57 D(5,6,16,19) 66.6001 estimate D2E/DX2 ! ! D58 D(5,6,16,23) -177.3064 estimate D2E/DX2 ! ! D59 D(12,6,16,17) 177.4359 estimate D2E/DX2 ! ! D60 D(12,6,16,19) -54.5709 estimate D2E/DX2 ! ! D61 D(12,6,16,23) 61.5226 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 94.1875 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -138.931 estimate D2E/DX2 ! ! D64 D(23,15,22,17) -24.402 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -94.1885 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 138.9301 estimate D2E/DX2 ! ! D67 D(22,15,23,16) 24.4012 estimate D2E/DX2 ! ! D68 D(6,16,17,3) -0.0006 estimate D2E/DX2 ! ! D69 D(6,16,17,20) 126.7556 estimate D2E/DX2 ! ! D70 D(6,16,17,22) -120.0887 estimate D2E/DX2 ! ! D71 D(19,16,17,3) -126.7572 estimate D2E/DX2 ! ! D72 D(19,16,17,20) -0.0009 estimate D2E/DX2 ! ! D73 D(19,16,17,22) 113.1547 estimate D2E/DX2 ! ! D74 D(23,16,17,3) 120.087 estimate D2E/DX2 ! ! D75 D(23,16,17,20) -113.1568 estimate D2E/DX2 ! ! D76 D(23,16,17,22) -0.0011 estimate D2E/DX2 ! ! D77 D(6,16,23,15) 103.8993 estimate D2E/DX2 ! ! D78 D(17,16,23,15) -14.8615 estimate D2E/DX2 ! ! D79 D(19,16,23,15) -135.1414 estimate D2E/DX2 ! ! D80 D(3,17,22,15) -103.8976 estimate D2E/DX2 ! ! D81 D(16,17,22,15) 14.8633 estimate D2E/DX2 ! ! D82 D(20,17,22,15) 135.1432 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600336 -0.670704 1.469700 2 6 0 0.600333 0.670669 1.469715 3 6 0 0.723909 1.302374 0.098978 4 6 0 2.040275 0.773274 -0.536345 5 6 0 2.040277 -0.773251 -0.536369 6 6 0 0.723919 -1.302376 0.098947 7 1 0 0.522194 -1.309609 2.334670 8 1 0 0.522186 1.309554 2.334700 9 1 0 0.706921 2.408436 0.144655 10 1 0 2.156580 1.165426 -1.560421 11 1 0 2.156571 -1.165369 -1.560460 12 1 0 0.706942 -2.408439 0.144597 13 1 0 2.901637 -1.155856 0.039374 14 1 0 2.901628 1.155861 0.039420 15 6 0 -2.325396 0.000000 0.335077 16 6 0 -0.427693 -0.779332 -0.802618 17 6 0 -0.427693 0.779343 -0.802607 18 1 0 -2.106932 0.000001 1.412268 19 1 0 -0.404814 -1.233748 -1.810825 20 1 0 -0.404798 1.233775 -1.810807 21 1 0 -3.388317 -0.000005 0.058630 22 8 0 -1.722467 1.152070 -0.283296 23 8 0 -1.722457 -1.152070 -0.283287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341373 0.000000 3 C 2.405657 1.514345 0.000000 4 C 2.860544 2.471485 1.554478 0.000000 5 C 2.471489 2.860545 2.538643 1.546525 0.000000 6 C 1.514347 2.405657 2.604750 2.538644 1.554477 7 H 1.078183 2.162349 3.444047 3.858199 3.291674 8 H 2.162349 1.078184 2.244815 3.291670 3.858201 9 H 3.353835 2.187917 1.107135 2.217059 3.516357 10 H 3.869742 3.442152 2.196567 1.102743 2.195604 11 H 3.442155 3.869738 3.300911 2.195603 1.102743 12 H 2.187918 3.353835 3.711132 3.516356 2.217056 13 H 2.752670 3.267731 3.284653 2.189735 1.104449 14 H 3.267719 2.752656 2.183454 1.104449 2.189733 15 C 3.208913 3.208908 3.324181 4.518452 4.518455 16 C 2.496412 2.884933 2.544123 2.927858 2.482298 17 C 2.884937 2.496416 1.553256 2.482297 2.927850 18 H 2.789703 2.789692 3.381504 4.646974 4.646983 19 H 3.476951 3.924165 3.369463 3.410410 2.795490 20 H 3.924164 3.476953 2.219451 2.795478 3.410387 21 H 4.283726 4.283724 4.313725 5.515575 5.515575 22 O 3.433790 2.949609 2.480621 3.790217 4.234283 23 O 2.949584 3.433766 3.486421 4.234282 3.790214 6 7 8 9 10 6 C 0.000000 7 H 2.244817 0.000000 8 H 3.444048 2.619163 0.000000 9 H 3.711132 4.319045 2.457227 0.000000 10 H 3.300919 4.895789 4.226581 2.560053 0.000000 11 H 2.196564 4.226586 4.895787 4.216750 2.330795 12 H 1.107135 2.457230 4.319046 4.816875 4.216758 13 H 2.183454 3.309648 4.124143 4.187128 2.915957 14 H 3.284644 4.124127 3.309634 2.529181 1.764845 15 C 3.324194 3.717824 3.717815 3.877083 5.003922 16 C 1.553256 3.320550 3.886963 3.513764 3.321869 17 C 2.544123 3.886967 3.320556 2.199681 2.720627 18 H 3.381526 3.078670 3.078648 3.914738 5.326596 19 H 2.219454 4.248556 4.951070 4.280813 3.518448 20 H 3.369455 4.951070 4.248561 2.537633 2.574495 21 H 4.313732 4.710363 4.710358 4.751733 5.892829 22 O 3.486434 4.236993 3.452126 2.768307 4.083899 23 O 2.480615 3.452097 4.236965 4.331537 4.695614 11 12 13 14 15 11 H 0.000000 12 H 2.560052 0.000000 13 H 1.764846 2.529174 0.000000 14 H 2.915962 4.187116 2.311717 0.000000 15 C 5.003916 3.877104 5.361466 5.361456 0.000000 16 C 2.720619 2.199682 3.454730 3.941875 2.345844 17 C 3.321847 3.513765 3.941873 3.454729 2.345843 18 H 5.326599 3.914775 5.320395 5.320376 1.099121 19 H 2.574500 2.537632 3.789713 4.479531 3.132996 20 H 3.518405 4.280805 4.479511 3.789705 3.133004 21 H 5.892818 4.751746 6.395302 6.395295 1.098282 22 O 4.695594 4.331552 5.178125 4.635344 1.439852 23 O 4.083896 2.768308 4.635339 5.178112 1.439852 16 17 18 19 20 16 C 0.000000 17 C 1.558675 0.000000 18 H 2.886680 2.886674 0.000000 19 H 1.106119 2.251569 3.848074 0.000000 20 H 2.251570 1.106119 3.848074 2.467523 0.000000 21 H 3.180313 3.180316 1.863943 3.730720 3.730736 22 O 2.382530 1.443970 2.085669 3.124369 2.018964 23 O 1.443971 2.382533 2.085664 2.018967 3.124388 21 22 23 21 H 0.000000 22 O 2.054080 0.000000 23 O 2.054081 2.304140 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600336 -0.670704 1.469700 2 6 0 0.600333 0.670669 1.469715 3 6 0 0.723909 1.302374 0.098978 4 6 0 2.040275 0.773274 -0.536345 5 6 0 2.040277 -0.773251 -0.536369 6 6 0 0.723919 -1.302376 0.098947 7 1 0 0.522194 -1.309609 2.334670 8 1 0 0.522186 1.309554 2.334700 9 1 0 0.706921 2.408436 0.144655 10 1 0 2.156580 1.165426 -1.560421 11 1 0 2.156571 -1.165369 -1.560460 12 1 0 0.706942 -2.408439 0.144597 13 1 0 2.901637 -1.155856 0.039374 14 1 0 2.901628 1.155861 0.039420 15 6 0 -2.325396 0.000000 0.335077 16 6 0 -0.427693 -0.779332 -0.802618 17 6 0 -0.427693 0.779343 -0.802607 18 1 0 -2.106932 0.000001 1.412268 19 1 0 -0.404814 -1.233748 -1.810825 20 1 0 -0.404798 1.233775 -1.810807 21 1 0 -3.388317 -0.000005 0.058630 22 8 0 -1.722467 1.152070 -0.283296 23 8 0 -1.722457 -1.152070 -0.283287 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270215 1.1691447 1.0616800 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4228274385 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.88D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580888940 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19460 -10.18919 -10.18900 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06230 -0.97505 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63564 -0.60871 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52572 -0.49656 -0.49608 -0.47691 Alpha occ. eigenvalues -- -0.46108 -0.43035 -0.42452 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34914 -0.34169 Alpha occ. eigenvalues -- -0.31705 -0.30649 -0.30443 -0.26332 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09038 0.11845 0.12094 Alpha virt. eigenvalues -- 0.13803 0.13863 0.14090 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18346 0.19330 0.20302 Alpha virt. eigenvalues -- 0.20977 0.22032 0.22514 0.23268 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28709 0.30584 0.34319 0.40803 Alpha virt. eigenvalues -- 0.41239 0.48275 0.50696 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53519 0.56057 0.56513 0.58068 0.59862 Alpha virt. eigenvalues -- 0.60458 0.61549 0.63635 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68563 0.68665 0.70673 0.73099 0.74872 Alpha virt. eigenvalues -- 0.79250 0.80422 0.81911 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84229 0.85030 0.85273 0.85969 0.86769 Alpha virt. eigenvalues -- 0.88534 0.89105 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97226 0.98342 1.01667 Alpha virt. eigenvalues -- 1.06259 1.10895 1.11577 1.14439 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21362 1.26272 1.28298 1.30355 Alpha virt. eigenvalues -- 1.39413 1.39424 1.47812 1.48991 1.50925 Alpha virt. eigenvalues -- 1.58538 1.62198 1.64341 1.68478 1.70443 Alpha virt. eigenvalues -- 1.70814 1.71074 1.74901 1.75290 1.76033 Alpha virt. eigenvalues -- 1.80425 1.82724 1.83031 1.86331 1.86757 Alpha virt. eigenvalues -- 1.92185 1.95441 1.96255 1.96589 1.98467 Alpha virt. eigenvalues -- 2.02646 2.03323 2.05964 2.06126 2.10109 Alpha virt. eigenvalues -- 2.10351 2.13538 2.20953 2.22000 2.22766 Alpha virt. eigenvalues -- 2.24046 2.27075 2.29014 2.30067 2.36065 Alpha virt. eigenvalues -- 2.39367 2.40477 2.43591 2.43875 2.46803 Alpha virt. eigenvalues -- 2.47789 2.54228 2.59418 2.61450 2.65746 Alpha virt. eigenvalues -- 2.66308 2.69378 2.69575 2.70090 2.74811 Alpha virt. eigenvalues -- 2.77599 2.84217 2.86886 2.89216 2.92713 Alpha virt. eigenvalues -- 2.97418 3.13482 4.00082 4.17353 4.18051 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42966 4.43200 4.56437 Alpha virt. eigenvalues -- 4.56631 4.71909 4.98237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947630 0.660054 -0.042522 -0.031480 -0.031766 0.358595 2 C 0.660054 4.947632 0.358595 -0.031766 -0.031480 -0.042522 3 C -0.042522 0.358595 5.078237 0.324316 -0.043305 0.006091 4 C -0.031480 -0.031766 0.324316 5.119569 0.350663 -0.043305 5 C -0.031766 -0.031480 -0.043305 0.350663 5.119569 0.324317 6 C 0.358595 -0.042522 0.006091 -0.043305 0.324317 5.078235 7 H 0.369106 -0.046766 0.005173 -0.000074 0.003128 -0.044144 8 H -0.046766 0.369106 -0.044144 0.003128 -0.000074 0.005173 9 H 0.005950 -0.036216 0.369028 -0.035479 0.005142 0.000119 10 H 0.000989 0.005332 -0.035456 0.360642 -0.033265 0.001162 11 H 0.005332 0.000989 0.001162 -0.033265 0.360642 -0.035457 12 H -0.036216 0.005950 0.000119 0.005142 -0.035480 0.369029 13 H -0.004830 0.002185 0.001584 -0.031501 0.365772 -0.025617 14 H 0.002186 -0.004830 -0.025617 0.365772 -0.031501 0.001584 15 C -0.000449 -0.000449 -0.000434 -0.000067 -0.000067 -0.000433 16 C -0.026567 -0.027357 -0.047076 -0.015262 -0.036239 0.340647 17 C -0.027357 -0.026567 0.340646 -0.036238 -0.015262 -0.047076 18 H 0.001987 0.001987 0.002878 -0.000109 -0.000109 0.002878 19 H 0.005473 0.000678 0.002812 0.000281 0.000328 -0.057028 20 H 0.000678 0.005473 -0.057028 0.000328 0.000281 0.002811 21 H 0.000436 0.000436 -0.000393 0.000013 0.000013 -0.000393 22 O -0.001084 0.005852 -0.050857 0.002987 0.000216 0.000026 23 O 0.005853 -0.001084 0.000026 0.000216 0.002987 -0.050858 7 8 9 10 11 12 1 C 0.369106 -0.046766 0.005950 0.000989 0.005332 -0.036216 2 C -0.046766 0.369106 -0.036216 0.005332 0.000989 0.005950 3 C 0.005173 -0.044144 0.369028 -0.035456 0.001162 0.000119 4 C -0.000074 0.003128 -0.035479 0.360642 -0.033265 0.005142 5 C 0.003128 -0.000074 0.005142 -0.033265 0.360642 -0.035480 6 C -0.044144 0.005173 0.000119 0.001162 -0.035457 0.369029 7 H 0.589127 -0.006060 -0.000128 0.000019 -0.000189 -0.005898 8 H -0.006060 0.589128 -0.005898 -0.000189 0.000019 -0.000128 9 H -0.000128 -0.005898 0.605002 -0.001911 -0.000145 0.000002 10 H 0.000019 -0.000189 -0.001911 0.608066 -0.008949 -0.000145 11 H -0.000189 0.000019 -0.000145 -0.008949 0.608067 -0.001911 12 H -0.005898 -0.000128 0.000002 -0.000145 -0.001911 0.605002 13 H 0.000595 -0.000019 -0.000131 0.004491 -0.037342 -0.002447 14 H -0.000019 0.000595 -0.002447 -0.037342 0.004491 -0.000131 15 C -0.000157 -0.000157 -0.000358 -0.000004 -0.000004 -0.000357 16 C 0.002318 0.000100 0.005011 0.001407 -0.004650 -0.035642 17 C 0.000100 0.002318 -0.035643 -0.004650 0.001407 0.005011 18 H 0.000419 0.000419 0.000106 -0.000003 -0.000003 0.000106 19 H -0.000168 0.000017 -0.000145 -0.000351 0.005100 -0.003873 20 H 0.000017 -0.000168 -0.003873 0.005100 -0.000351 -0.000145 21 H -0.000003 -0.000003 -0.000002 0.000000 0.000000 -0.000002 22 O -0.000030 0.000197 0.000563 0.000057 0.000001 -0.000059 23 O 0.000197 -0.000030 -0.000059 0.000001 0.000057 0.000563 13 14 15 16 17 18 1 C -0.004830 0.002186 -0.000449 -0.026567 -0.027357 0.001987 2 C 0.002185 -0.004830 -0.000449 -0.027357 -0.026567 0.001987 3 C 0.001584 -0.025617 -0.000434 -0.047076 0.340646 0.002878 4 C -0.031501 0.365772 -0.000067 -0.015262 -0.036238 -0.000109 5 C 0.365772 -0.031501 -0.000067 -0.036239 -0.015262 -0.000109 6 C -0.025617 0.001584 -0.000433 0.340647 -0.047076 0.002878 7 H 0.000595 -0.000019 -0.000157 0.002318 0.000100 0.000419 8 H -0.000019 0.000595 -0.000157 0.000100 0.002318 0.000419 9 H -0.000131 -0.002447 -0.000358 0.005011 -0.035643 0.000106 10 H 0.004491 -0.037342 -0.000004 0.001407 -0.004650 -0.000003 11 H -0.037342 0.004491 -0.000004 -0.004650 0.001407 -0.000003 12 H -0.002447 -0.000131 -0.000357 -0.035642 0.005011 0.000106 13 H 0.590344 -0.010915 0.000002 0.003857 0.000212 0.000002 14 H -0.010915 0.590344 0.000002 0.000212 0.003857 0.000002 15 C 0.000002 0.000002 4.664992 -0.054768 -0.054767 0.353340 16 C 0.003857 0.000212 -0.054768 4.900740 0.324463 0.000780 17 C 0.000212 0.003857 -0.054767 0.324463 4.900738 0.000780 18 H 0.000002 0.000002 0.353340 0.000780 0.000780 0.656813 19 H -0.000217 0.000020 0.006336 0.365941 -0.032268 -0.000474 20 H 0.000020 -0.000217 0.006336 -0.032267 0.365942 -0.000474 21 H 0.000000 0.000000 0.363675 0.003501 0.003502 -0.058010 22 O 0.000001 -0.000063 0.254598 -0.036115 0.239127 -0.049125 23 O -0.000063 0.000001 0.254597 0.239126 -0.036114 -0.049126 19 20 21 22 23 1 C 0.005473 0.000678 0.000436 -0.001084 0.005853 2 C 0.000678 0.005473 0.000436 0.005852 -0.001084 3 C 0.002812 -0.057028 -0.000393 -0.050857 0.000026 4 C 0.000281 0.000328 0.000013 0.002987 0.000216 5 C 0.000328 0.000281 0.000013 0.000216 0.002987 6 C -0.057028 0.002811 -0.000393 0.000026 -0.050858 7 H -0.000168 0.000017 -0.000003 -0.000030 0.000197 8 H 0.000017 -0.000168 -0.000003 0.000197 -0.000030 9 H -0.000145 -0.003873 -0.000002 0.000563 -0.000059 10 H -0.000351 0.005100 0.000000 0.000057 0.000001 11 H 0.005100 -0.000351 0.000000 0.000001 0.000057 12 H -0.003873 -0.000145 -0.000002 -0.000059 0.000563 13 H -0.000217 0.000020 0.000000 0.000001 -0.000063 14 H 0.000020 -0.000217 0.000000 -0.000063 0.000001 15 C 0.006336 0.006336 0.363675 0.254598 0.254597 16 C 0.365941 -0.032267 0.003501 -0.036115 0.239126 17 C -0.032268 0.365942 0.003502 0.239127 -0.036114 18 H -0.000474 -0.000474 -0.058010 -0.049125 -0.049126 19 H 0.615800 -0.004907 0.000139 0.002221 -0.042977 20 H -0.004907 0.615799 0.000139 -0.042977 0.002222 21 H 0.000139 0.000139 0.608283 -0.033404 -0.033404 22 O 0.002221 -0.042977 -0.033404 8.276389 -0.048527 23 O -0.042977 0.002222 -0.033404 -0.048527 8.276393 Mulliken charges: 1 1 C -0.115231 2 C -0.115233 3 C -0.143836 4 C -0.274509 5 C -0.274509 6 C -0.143835 7 H 0.133436 8 H 0.133436 9 H 0.131513 10 H 0.134998 11 H 0.134998 12 H 0.131513 13 H 0.144016 14 H 0.144016 15 C 0.208594 16 C 0.127840 17 C 0.127840 18 H 0.134938 19 H 0.137263 20 H 0.137263 21 H 0.145477 22 O -0.519993 23 O -0.519994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018205 2 C 0.018203 3 C -0.012323 4 C 0.004505 5 C 0.004505 6 C -0.012322 15 C 0.489009 16 C 0.265103 17 C 0.265103 22 O -0.519993 23 O -0.519994 Electronic spatial extent (au): = 1341.4522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7065 Y= 0.0000 Z= 0.1967 Tot= 1.7178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1540 YY= -66.7132 ZZ= -61.9968 XY= 0.0000 XZ= -2.0701 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1994 YY= -1.7585 ZZ= 2.9579 XY= 0.0000 XZ= -2.0701 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7800 YYY= -0.0001 ZZZ= -1.9853 XYY= 6.9839 XXY= -0.0001 XXZ= 3.5934 XZZ= -5.4076 YZZ= 0.0000 YYZ= 1.8680 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7433 YYYY= -449.8651 ZZZZ= -349.8618 XXXY= 0.0002 XXXZ= -5.3220 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= 2.1403 ZZZY= 0.0000 XXYY= -251.3969 XXZZ= -221.3086 YYZZ= -127.8329 XXYZ= 0.0001 YYXZ= 1.2544 ZZXY= 0.0001 N-N= 6.734228274385D+02 E-N=-2.512064485454D+03 KE= 4.958027182388D+02 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 -0.000443505 0.003019826 -0.006775298 2 6 -0.000444737 -0.003019705 -0.006774380 3 6 0.001139309 0.001543199 -0.004366689 4 6 0.008725017 0.008365258 -0.000683327 5 6 0.008725214 -0.008365250 -0.000684314 6 6 0.001138618 -0.001542705 -0.004366426 7 1 -0.000525038 0.000149186 0.007337932 8 1 -0.000524973 -0.000149573 0.007337693 9 1 -0.000212395 -0.008752809 -0.001314005 10 1 -0.001663826 -0.000834643 0.002905601 11 1 -0.001663663 0.000834520 0.002906057 12 1 -0.000212712 0.008752694 -0.001313665 13 1 -0.005076477 0.001275289 -0.003089707 14 1 -0.005076422 -0.001274959 -0.003089695 15 6 0.020028711 -0.000000276 -0.023119991 16 6 -0.013407573 -0.006354623 0.003681814 17 6 -0.013407847 0.006354061 0.003681146 18 1 -0.007758595 0.000000354 -0.001546679 19 1 0.006648362 0.005530796 0.005123963 20 1 0.006648137 -0.005531153 0.005124265 21 1 0.001551207 0.000000135 0.008276733 22 8 -0.002093433 -0.012018810 0.005375019 23 8 -0.002093378 0.012019187 0.005373953 ------------------------------------------------------------------- Cartesian Forces: Max 0.023119991 RMS 0.006489604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013946431 RMS 0.002958386 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00622 0.01207 0.01320 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06870 0.07309 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08527 0.08782 0.09459 0.10154 0.10228 Eigenvalues --- 0.11381 0.11859 0.12318 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20528 0.23538 0.24177 Eigenvalues --- 0.25531 0.25753 0.27099 0.27427 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33381 0.33381 0.33780 Eigenvalues --- 0.33873 0.35849 0.36050 0.36215 0.36215 Eigenvalues --- 0.39016 0.39106 0.50956 RFO step: Lambda=-7.61193516D-03 EMin= 3.63940100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03204313 RMS(Int)= 0.00079930 Iteration 2 RMS(Cart)= 0.00077152 RMS(Int)= 0.00031592 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 -0.00474 0.00000 -0.01005 -0.01038 2.52445 R2 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R3 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R4 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R5 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R6 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R7 2.09218 -0.00880 0.00000 -0.02612 -0.02612 2.06606 R8 2.93523 -0.00281 0.00000 -0.01013 -0.01002 2.92521 R9 2.92251 0.00292 0.00000 0.01427 0.01425 2.93675 R10 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R11 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R12 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R13 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R14 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R15 2.09218 -0.00880 0.00000 -0.02612 -0.02612 2.06606 R16 2.93523 -0.00281 0.00000 -0.01013 -0.01002 2.92521 R17 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06819 R18 2.07545 -0.00358 0.00000 -0.01035 -0.01035 2.06510 R19 2.72093 -0.01395 0.00000 -0.03394 -0.03380 2.68713 R20 2.72093 -0.01395 0.00000 -0.03394 -0.03380 2.68713 R21 2.94547 -0.00408 0.00000 -0.01631 -0.01613 2.92934 R22 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R23 2.72871 -0.00601 0.00000 -0.01529 -0.01533 2.71338 R24 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R25 2.72871 -0.00601 0.00000 -0.01529 -0.01533 2.71337 A1 2.00109 -0.00009 0.00000 -0.00594 -0.00591 1.99518 A2 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A3 2.07706 0.00461 0.00000 0.03019 0.03017 2.10724 A4 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A5 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A6 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A7 1.87241 0.00144 0.00000 0.01370 0.01370 1.88612 A8 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A9 1.90121 -0.00118 0.00000 0.00101 0.00108 1.90229 A10 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A11 1.85042 0.00147 0.00000 0.00688 0.00677 1.85719 A12 1.92728 -0.00052 0.00000 -0.01256 -0.01263 1.91464 A13 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A14 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A15 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A16 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A17 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A18 1.85322 -0.00006 0.00000 0.00517 0.00512 1.85834 A19 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A20 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A21 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A22 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A23 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A24 1.85322 -0.00006 0.00000 0.00517 0.00512 1.85834 A25 1.87242 0.00144 0.00000 0.01369 0.01370 1.88612 A26 1.95859 0.00058 0.00000 0.00291 0.00282 1.96141 A27 1.90120 -0.00118 0.00000 0.00102 0.00108 1.90229 A28 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A29 1.85043 0.00147 0.00000 0.00688 0.00677 1.85719 A30 1.92728 -0.00052 0.00000 -0.01256 -0.01263 1.91464 A31 2.02534 -0.00739 0.00000 -0.07087 -0.07085 1.95449 A32 1.91524 0.00088 0.00000 0.00913 0.00885 1.92409 A33 1.91523 0.00088 0.00000 0.00913 0.00885 1.92408 A34 1.87252 0.00105 0.00000 0.01728 0.01661 1.88913 A35 1.87252 0.00105 0.00000 0.01729 0.01661 1.88913 A36 1.85503 0.00453 0.00000 0.02619 0.02586 1.88089 A37 1.91424 0.00012 0.00000 -0.00346 -0.00357 1.91067 A38 1.95560 -0.00292 0.00000 -0.03974 -0.04118 1.91442 A39 1.94886 0.00294 0.00000 0.03685 0.03675 1.98561 A40 1.99416 -0.00023 0.00000 -0.02972 -0.03104 1.96312 A41 1.83188 -0.00147 0.00000 0.00240 0.00215 1.83404 A42 1.81349 0.00193 0.00000 0.04132 0.04210 1.85560 A43 1.91424 0.00012 0.00000 -0.00346 -0.00357 1.91067 A44 1.95560 -0.00292 0.00000 -0.03973 -0.04118 1.91442 A45 1.94887 0.00294 0.00000 0.03685 0.03674 1.98562 A46 1.99416 -0.00023 0.00000 -0.02972 -0.03104 1.96312 A47 1.83188 -0.00147 0.00000 0.00240 0.00216 1.83404 A48 1.81349 0.00193 0.00000 0.04132 0.04210 1.85559 A49 1.90011 -0.00070 0.00000 -0.01052 -0.01029 1.88983 A50 1.90011 -0.00070 0.00000 -0.01052 -0.01029 1.88983 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.14141 -0.00007 0.00000 0.00233 0.00225 -3.13953 D3 -3.14141 0.00007 0.00000 -0.00234 -0.00226 3.13952 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00626 0.00105 0.00000 0.00764 0.00769 1.01395 D6 -3.12909 0.00028 0.00000 0.00531 0.00539 -3.12371 D7 -0.98949 -0.00082 0.00000 -0.00798 -0.00801 -0.99750 D8 -2.13550 0.00098 0.00000 0.00978 0.00983 -2.12567 D9 0.01233 0.00022 0.00000 0.00745 0.00753 0.01986 D10 2.15193 -0.00089 0.00000 -0.00584 -0.00587 2.14606 D11 -1.00627 -0.00105 0.00000 -0.00763 -0.00768 -1.01395 D12 3.12909 -0.00028 0.00000 -0.00531 -0.00538 3.12371 D13 0.98948 0.00082 0.00000 0.00799 0.00802 0.99750 D14 2.13550 -0.00098 0.00000 -0.00978 -0.00983 2.12567 D15 -0.01233 -0.00022 0.00000 -0.00745 -0.00753 -0.01986 D16 -2.15194 0.00089 0.00000 0.00584 0.00587 -2.14607 D17 0.95548 0.00018 0.00000 0.00516 0.00521 0.96070 D18 3.09394 -0.00029 0.00000 -0.00642 -0.00625 3.08770 D19 -1.15809 -0.00044 0.00000 -0.00525 -0.00512 -1.16321 D20 3.10879 0.00081 0.00000 0.01124 0.01112 3.11990 D21 -1.03594 0.00034 0.00000 -0.00034 -0.00034 -1.03628 D22 0.99522 0.00019 0.00000 0.00083 0.00078 0.99600 D23 -1.07408 0.00014 0.00000 -0.00585 -0.00608 -1.08016 D24 1.06438 -0.00033 0.00000 -0.01744 -0.01754 1.04684 D25 3.09554 -0.00048 0.00000 -0.01627 -0.01641 3.07913 D26 -0.93849 -0.00086 0.00000 -0.00919 -0.00915 -0.94764 D27 3.11079 0.00161 0.00000 0.06356 0.06291 -3.10949 D28 1.08458 -0.00085 0.00000 0.01338 0.01352 1.09810 D29 1.07153 0.00100 0.00000 0.01072 0.01087 1.08239 D30 -1.16238 0.00346 0.00000 0.08347 0.08292 -1.07945 D31 3.09460 0.00101 0.00000 0.03330 0.03354 3.12814 D32 -3.09683 -0.00044 0.00000 -0.00524 -0.00513 -3.10195 D33 0.95246 0.00202 0.00000 0.06751 0.06693 1.01939 D34 -1.07375 -0.00043 0.00000 0.01733 0.01754 -1.05621 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D36 2.13352 -0.00110 0.00000 -0.01923 -0.01922 2.11430 D37 -2.10272 -0.00001 0.00000 -0.00347 -0.00341 -2.10613 D38 -2.13354 0.00110 0.00000 0.01923 0.01922 -2.11432 D39 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D40 2.04693 0.00109 0.00000 0.01576 0.01581 2.06274 D41 2.10271 0.00001 0.00000 0.00347 0.00341 2.10612 D42 -2.04695 -0.00109 0.00000 -0.01576 -0.01581 -2.06276 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D44 -0.95547 -0.00018 0.00000 -0.00517 -0.00522 -0.96068 D45 -3.10878 -0.00081 0.00000 -0.01124 -0.01111 -3.11989 D46 1.07409 -0.00014 0.00000 0.00585 0.00608 1.08016 D47 -3.09392 0.00029 0.00000 0.00642 0.00624 -3.08768 D48 1.03595 -0.00034 0.00000 0.00034 0.00034 1.03629 D49 -1.06437 0.00033 0.00000 0.01744 0.01754 -1.04683 D50 1.15810 0.00044 0.00000 0.00524 0.00512 1.16322 D51 -0.99521 -0.00019 0.00000 -0.00083 -0.00078 -0.99599 D52 -3.09553 0.00048 0.00000 0.01626 0.01641 -3.07912 D53 0.93851 0.00086 0.00000 0.00919 0.00915 0.94766 D54 -3.11078 -0.00161 0.00000 -0.06356 -0.06291 3.10950 D55 -1.08456 0.00085 0.00000 -0.01338 -0.01352 -1.09808 D56 -1.07151 -0.00100 0.00000 -0.01072 -0.01087 -1.08238 D57 1.16239 -0.00346 0.00000 -0.08347 -0.08292 1.07947 D58 -3.09458 -0.00101 0.00000 -0.03329 -0.03354 -3.12812 D59 3.09684 0.00044 0.00000 0.00524 0.00513 3.10197 D60 -0.95244 -0.00202 0.00000 -0.06751 -0.06693 -1.01937 D61 1.07377 0.00043 0.00000 -0.01733 -0.01754 1.05623 D62 1.64388 0.00379 0.00000 0.04785 0.04801 1.69190 D63 -2.42480 -0.00415 0.00000 -0.02293 -0.02333 -2.44814 D64 -0.42590 -0.00030 0.00000 0.01732 0.01716 -0.40873 D65 -1.64390 -0.00379 0.00000 -0.04784 -0.04801 -1.69191 D66 2.42479 0.00415 0.00000 0.02293 0.02333 2.44812 D67 0.42588 0.00030 0.00000 -0.01732 -0.01716 0.40872 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 2.21230 -0.00402 0.00000 -0.07969 -0.07934 2.13296 D70 -2.09594 -0.00270 0.00000 -0.04308 -0.04295 -2.13890 D71 -2.21233 0.00402 0.00000 0.07969 0.07934 -2.13299 D72 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D73 1.97492 0.00132 0.00000 0.03661 0.03639 2.01131 D74 2.09591 0.00270 0.00000 0.04309 0.04295 2.13887 D75 -1.97496 -0.00132 0.00000 -0.03660 -0.03639 -2.01135 D76 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D77 1.81338 0.00154 0.00000 0.03116 0.03127 1.84465 D78 -0.25938 0.00073 0.00000 0.01460 0.01433 -0.24505 D79 -2.35866 0.00077 0.00000 0.02824 0.02901 -2.32965 D80 -1.81336 -0.00154 0.00000 -0.03116 -0.03127 -1.84463 D81 0.25941 -0.00073 0.00000 -0.01460 -0.01433 0.24508 D82 2.35869 -0.00077 0.00000 -0.02825 -0.02901 2.32968 Item Value Threshold Converged? Maximum Force 0.013946 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178866 0.001800 NO RMS Displacement 0.032080 0.001200 NO Predicted change in Energy=-4.146832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621967 -0.667959 1.485434 2 6 0 0.621960 0.667922 1.485450 3 6 0 0.729503 1.291107 0.110480 4 6 0 2.041663 0.777044 -0.551337 5 6 0 2.041666 -0.777020 -0.551361 6 6 0 0.729513 -1.291110 0.110449 7 1 0 0.554360 -1.290386 2.373451 8 1 0 0.554346 1.290327 2.373481 9 1 0 0.708601 2.383646 0.145818 10 1 0 2.119901 1.169536 -1.573617 11 1 0 2.119894 -1.169479 -1.573655 12 1 0 0.708621 -2.383651 0.145761 13 1 0 2.903229 -1.169701 -0.001168 14 1 0 2.903219 1.169710 -0.001122 15 6 0 -2.343610 0.000001 0.289930 16 6 0 -0.435122 -0.775064 -0.769033 17 6 0 -0.435122 0.775073 -0.769022 18 1 0 -2.201584 0.000004 1.375112 19 1 0 -0.349572 -1.193888 -1.777643 20 1 0 -0.349558 1.193912 -1.777624 21 1 0 -3.401475 -0.000001 0.015805 22 8 0 -1.734634 1.148696 -0.285951 23 8 0 -1.734626 -1.148695 -0.285944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335881 0.000000 3 C 2.395830 1.513429 0.000000 4 C 2.872630 2.485149 1.556929 0.000000 5 C 2.485151 2.872633 2.537116 1.554064 0.000000 6 C 1.513429 2.395830 2.582217 2.537116 1.556928 7 H 1.086536 2.151299 3.437415 3.878237 3.321167 8 H 2.151299 1.086536 2.269770 3.321164 3.878240 9 H 3.333823 2.178493 1.093310 2.200966 3.500419 10 H 3.870140 3.442867 2.187274 1.097829 2.200047 11 H 3.442867 3.870139 3.289983 2.200047 1.097829 12 H 2.178493 3.333822 3.674986 3.500419 2.200965 13 H 2.768734 3.284978 3.285289 2.198817 1.095080 14 H 3.284964 2.768724 2.179962 1.095080 2.198817 15 C 3.266504 3.266495 3.338141 4.532345 4.532348 16 C 2.492294 2.877902 2.529616 2.931023 2.486335 17 C 2.877907 2.492297 1.547955 2.486334 2.931015 18 H 2.903581 2.903565 3.443474 4.724420 4.724430 19 H 3.445019 3.880461 3.302213 3.332627 2.719479 20 H 3.880460 3.445020 2.176869 2.719467 3.332603 21 H 4.335212 4.335205 4.329077 5.527495 5.527497 22 O 3.462890 2.987061 2.499882 3.803810 4.247266 23 O 2.987042 3.462864 3.490232 4.247265 3.803810 6 7 8 9 10 6 C 0.000000 7 H 2.269770 0.000000 8 H 3.437414 2.580714 0.000000 9 H 3.674986 4.299378 2.486287 0.000000 10 H 3.289990 4.907288 4.247957 2.534223 0.000000 11 H 2.187272 4.247959 4.907288 4.192021 2.339015 12 H 1.093310 2.486287 4.299378 4.767297 4.192029 13 H 2.179963 3.342240 4.148247 4.179028 2.925445 14 H 3.285282 4.148229 3.342229 2.512286 1.756795 15 C 3.338154 3.795311 3.795297 3.875374 4.976299 16 C 1.547955 3.334641 3.888481 3.481739 3.310131 17 C 2.529616 3.888487 3.334645 2.175440 2.707603 18 H 3.443498 3.202657 3.202628 3.957536 5.360787 19 H 2.176871 4.249469 4.921405 4.197402 3.424280 20 H 3.302204 4.921405 4.249473 2.496958 2.477991 21 H 4.329086 4.782491 4.782479 4.753042 5.863418 22 O 3.490245 4.273293 3.511704 2.771448 4.063982 23 O 2.499878 3.511683 4.273262 4.316620 4.678640 11 12 13 14 15 11 H 0.000000 12 H 2.534225 0.000000 13 H 1.756794 2.512283 0.000000 14 H 2.925451 4.179019 2.339411 0.000000 15 C 4.976294 3.875396 5.383517 5.383507 0.000000 16 C 2.707598 2.175441 3.448179 3.939080 2.316130 17 C 3.310110 3.481740 3.939077 3.448177 2.316127 18 H 5.360792 3.957576 5.414930 5.414910 1.094437 19 H 2.477997 2.496956 3.706367 4.395824 3.110694 20 H 3.424239 4.197393 4.395802 3.706360 3.110699 21 H 5.863411 4.753058 6.412314 6.412307 1.092805 22 O 4.678622 4.316636 5.192864 4.646638 1.421968 23 O 4.063983 2.771451 4.646637 5.192853 1.421969 16 17 18 19 20 16 C 0.000000 17 C 1.550138 0.000000 18 H 2.884177 2.884169 0.000000 19 H 1.095457 2.213920 3.846451 0.000000 20 H 2.213921 1.095457 3.846448 2.387799 0.000000 21 H 3.164798 3.164798 1.813134 3.735764 3.735776 22 O 2.371277 1.435856 2.072840 3.103424 2.036067 23 O 1.435857 2.371278 2.072840 2.036070 3.103438 21 22 23 21 H 0.000000 22 O 2.046686 0.000000 23 O 2.046689 2.297391 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631368 -0.667960 1.479327 2 6 0 0.631360 0.667921 1.479344 3 6 0 0.730736 1.291108 0.103761 4 6 0 2.038943 0.777045 -0.565837 5 6 0 2.038947 -0.777018 -0.565863 6 6 0 0.730748 -1.291110 0.103728 7 1 0 0.569037 -1.290388 2.367730 8 1 0 0.569021 1.290326 2.367762 9 1 0 0.710043 2.383647 0.139223 10 1 0 2.111108 1.169539 -1.588564 11 1 0 2.111103 -1.169477 -1.588603 12 1 0 0.710066 -2.383650 0.139162 13 1 0 2.903762 -1.169699 -0.020797 14 1 0 2.903751 1.169712 -0.020748 15 6 0 -2.341256 -0.000001 0.301456 16 6 0 -0.439090 -0.775064 -0.768822 17 6 0 -0.439091 0.775074 -0.768810 18 1 0 -2.192789 0.000001 1.385776 19 1 0 -0.359531 -1.193887 -1.777923 20 1 0 -0.359518 1.193913 -1.777902 21 1 0 -3.400731 -0.000004 0.033619 22 8 0 -1.735711 1.148695 -0.278030 23 8 0 -1.735702 -1.148696 -0.278025 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391882 1.1590138 1.0566847 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1480709013 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_product_endo_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000001 -0.003122 0.000000 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585294463 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0093 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 -0.000052185 -0.003884438 -0.001276241 2 6 -0.000052290 0.003884490 -0.001275890 3 6 0.000114492 0.000417173 0.000885675 4 6 0.000730775 0.001048928 -0.000625094 5 6 0.000730883 -0.001048907 -0.000625398 6 6 0.000114310 -0.000417110 0.000885849 7 1 -0.000087158 0.001079406 0.000857551 8 1 -0.000087106 -0.001079431 0.000857497 9 1 0.000084571 0.000380012 -0.000025503 10 1 -0.000553813 -0.000229042 0.000030913 11 1 -0.000553723 0.000229058 0.000030951 12 1 0.000084513 -0.000380023 -0.000025527 13 1 -0.000693041 0.000213436 0.000187307 14 1 -0.000693008 -0.000213467 0.000187233 15 6 0.007296376 -0.000000110 -0.008430720 16 6 -0.005340191 -0.002322754 0.001614592 17 6 -0.005340129 0.002322797 0.001614198 18 1 -0.002039649 -0.000000056 0.002533271 19 1 0.001180783 0.000409205 -0.000775027 20 1 0.001180720 -0.000409295 -0.000775048 21 1 -0.002176860 -0.000000132 0.002023266 22 8 0.003075996 -0.005434195 0.001063198 23 8 0.003075735 0.005434455 0.001062949 ------------------------------------------------------------------- Cartesian Forces: Max 0.008430720 RMS 0.002241665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005066251 RMS 0.000916436 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3728D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01315 0.01619 Eigenvalues --- 0.01864 0.01959 0.02901 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07457 0.07570 0.07730 0.07739 0.08345 Eigenvalues --- 0.08369 0.08823 0.09278 0.09752 0.10088 Eigenvalues --- 0.11664 0.12082 0.12383 0.15459 0.16000 Eigenvalues --- 0.16861 0.18496 0.20625 0.23439 0.24218 Eigenvalues --- 0.25527 0.25746 0.27028 0.27415 0.28052 Eigenvalues --- 0.30104 0.32000 0.32905 0.32976 0.33014 Eigenvalues --- 0.33182 0.33195 0.33359 0.33381 0.33835 Eigenvalues --- 0.34374 0.34772 0.35909 0.36215 0.36248 Eigenvalues --- 0.38990 0.39050 0.51772 RFO step: Lambda=-5.08781379D-04 EMin= 3.65911864D-03 Quartic linear search produced a step of 0.16918. Iteration 1 RMS(Cart)= 0.00719058 RMS(Int)= 0.00008114 Iteration 2 RMS(Cart)= 0.00004980 RMS(Int)= 0.00006293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52445 0.00257 -0.00176 0.00620 0.00438 2.52883 R2 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R3 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R4 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R5 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R6 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R7 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R8 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R9 2.93675 0.00115 0.00241 0.00265 0.00506 2.94182 R10 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R11 2.06940 -0.00053 -0.00300 -0.00001 -0.00300 2.06640 R12 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R13 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R14 2.06940 -0.00053 -0.00300 -0.00001 -0.00300 2.06640 R15 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R16 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R17 2.06819 0.00225 -0.00150 0.00870 0.00720 2.07539 R18 2.06510 0.00160 -0.00175 0.00659 0.00484 2.06994 R19 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R20 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R21 2.92934 0.00011 -0.00273 0.00526 0.00253 2.93187 R22 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R23 2.71338 -0.00507 -0.00259 -0.01317 -0.01578 2.69759 R24 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R25 2.71337 -0.00507 -0.00259 -0.01317 -0.01578 2.69759 A1 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A2 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A3 2.10724 0.00143 0.00510 0.00592 0.01102 2.11826 A4 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A5 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A6 2.10723 0.00143 0.00510 0.00592 0.01102 2.11826 A7 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A8 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A9 1.90229 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A10 1.93885 0.00019 -0.00184 0.00175 -0.00008 1.93876 A11 1.85719 -0.00085 0.00114 -0.00791 -0.00679 1.85040 A12 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A13 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A14 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A15 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A16 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A17 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A18 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A19 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A20 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A21 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A22 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A23 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A24 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A25 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A26 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A27 1.90229 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A28 1.93885 0.00019 -0.00183 0.00175 -0.00008 1.93876 A29 1.85719 -0.00085 0.00114 -0.00791 -0.00679 1.85041 A30 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A31 1.95449 -0.00240 -0.01199 -0.01947 -0.03143 1.92305 A32 1.92409 0.00046 0.00150 0.00396 0.00537 1.92945 A33 1.92408 0.00046 0.00150 0.00396 0.00536 1.92945 A34 1.88913 0.00061 0.00281 0.00615 0.00878 1.89791 A35 1.88913 0.00061 0.00281 0.00615 0.00877 1.89791 A36 1.88089 0.00036 0.00438 -0.00001 0.00428 1.88517 A37 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A38 1.91442 -0.00036 -0.00697 0.00027 -0.00698 1.90744 A39 1.98561 0.00004 0.00622 -0.00610 0.00010 1.98572 A40 1.96312 -0.00019 -0.00525 -0.00185 -0.00733 1.95578 A41 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A42 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A43 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A44 1.91442 -0.00036 -0.00697 0.00027 -0.00697 1.90744 A45 1.98562 0.00004 0.00622 -0.00610 0.00010 1.98572 A46 1.96312 -0.00019 -0.00525 -0.00185 -0.00733 1.95578 A47 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83174 A48 1.85559 0.00078 0.00712 0.00761 0.01488 1.87048 A49 1.88983 0.00050 -0.00174 0.00341 0.00172 1.89155 A50 1.88983 0.00050 -0.00174 0.00341 0.00172 1.89155 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13953 -0.00002 0.00038 -0.00107 -0.00070 -3.14023 D3 3.13952 0.00002 -0.00038 0.00108 0.00070 3.14023 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.01395 -0.00042 0.00130 -0.00602 -0.00472 1.00924 D6 -3.12371 0.00003 0.00091 -0.00189 -0.00096 -3.12466 D7 -0.99750 0.00044 -0.00136 0.00401 0.00265 -0.99485 D8 -2.12567 -0.00044 0.00166 -0.00703 -0.00537 -2.13103 D9 0.01986 0.00001 0.00127 -0.00289 -0.00161 0.01825 D10 2.14606 0.00042 -0.00099 0.00300 0.00200 2.14807 D11 -1.01395 0.00042 -0.00130 0.00602 0.00471 -1.00924 D12 3.12371 -0.00003 -0.00091 0.00188 0.00095 3.12466 D13 0.99750 -0.00044 0.00136 -0.00401 -0.00265 0.99485 D14 2.12567 0.00044 -0.00166 0.00703 0.00536 2.13103 D15 -0.01986 -0.00001 -0.00127 0.00289 0.00161 -0.01825 D16 -2.14607 -0.00042 0.00099 -0.00300 -0.00200 -2.14807 D17 0.96070 -0.00027 0.00088 -0.00560 -0.00471 0.95598 D18 3.08770 -0.00032 -0.00106 -0.00673 -0.00776 3.07994 D19 -1.16321 -0.00021 -0.00087 -0.00399 -0.00484 -1.16804 D20 3.11990 0.00004 0.00188 -0.00092 0.00093 3.12084 D21 -1.03628 -0.00001 -0.00006 -0.00205 -0.00211 -1.03840 D22 0.99600 0.00011 0.00013 0.00069 0.00081 0.99681 D23 -1.08016 0.00006 -0.00103 0.00017 -0.00090 -1.08105 D24 1.04684 0.00000 -0.00297 -0.00097 -0.00395 1.04290 D25 3.07913 0.00012 -0.00278 0.00178 -0.00102 3.07810 D26 -0.94764 0.00020 -0.00155 0.00413 0.00260 -0.94504 D27 -3.10949 0.00043 0.01064 0.00462 0.01514 -3.09435 D28 1.09810 -0.00033 0.00229 -0.00127 0.00103 1.09913 D29 1.08239 0.00008 0.00184 -0.00059 0.00128 1.08368 D30 -1.07945 0.00031 0.01403 -0.00011 0.01382 -1.06563 D31 3.12814 -0.00045 0.00567 -0.00600 -0.00028 3.12785 D32 -3.10195 0.00000 -0.00087 -0.00089 -0.00173 -3.10368 D33 1.01939 0.00024 0.01132 -0.00041 0.01081 1.03019 D34 -1.05621 -0.00053 0.00297 -0.00629 -0.00330 -1.05951 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D36 2.11430 -0.00015 -0.00325 -0.00143 -0.00468 2.10962 D37 -2.10613 0.00021 -0.00058 0.00320 0.00264 -2.10350 D38 -2.11432 0.00015 0.00325 0.00143 0.00468 -2.10964 D39 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D40 2.06274 0.00036 0.00267 0.00463 0.00732 2.07006 D41 2.10612 -0.00021 0.00058 -0.00320 -0.00263 2.10349 D42 -2.06276 -0.00036 -0.00267 -0.00463 -0.00731 -2.07007 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D44 -0.96068 0.00027 -0.00088 0.00560 0.00471 -0.95598 D45 -3.11989 -0.00004 -0.00188 0.00092 -0.00094 -3.12083 D46 1.08016 -0.00006 0.00103 -0.00017 0.00090 1.08106 D47 -3.08768 0.00032 0.00106 0.00673 0.00776 -3.07993 D48 1.03629 0.00001 0.00006 0.00205 0.00211 1.03841 D49 -1.04683 0.00000 0.00297 0.00096 0.00395 -1.04289 D50 1.16322 0.00021 0.00087 0.00399 0.00483 1.16805 D51 -0.99599 -0.00011 -0.00013 -0.00069 -0.00081 -0.99680 D52 -3.07912 -0.00012 0.00278 -0.00178 0.00102 -3.07810 D53 0.94766 -0.00020 0.00155 -0.00414 -0.00260 0.94505 D54 3.10950 -0.00043 -0.01064 -0.00462 -0.01514 3.09436 D55 -1.09808 0.00033 -0.00229 0.00126 -0.00104 -1.09912 D56 -1.08238 -0.00008 -0.00184 0.00058 -0.00129 -1.08367 D57 1.07947 -0.00031 -0.01403 0.00010 -0.01383 1.06564 D58 -3.12812 0.00045 -0.00567 0.00599 0.00028 -3.12784 D59 3.10197 0.00000 0.00087 0.00088 0.00173 3.10369 D60 -1.01937 -0.00024 -0.01132 0.00040 -0.01081 -1.03019 D61 1.05623 0.00053 -0.00297 0.00629 0.00329 1.05952 D62 1.69190 0.00109 0.00812 0.01017 0.01835 1.71025 D63 -2.44814 -0.00119 -0.00395 -0.00743 -0.01150 -2.45963 D64 -0.40873 0.00004 0.00290 0.00303 0.00592 -0.40281 D65 -1.69191 -0.00109 -0.00812 -0.01017 -0.01835 -1.71026 D66 2.44812 0.00119 0.00395 0.00744 0.01150 2.45962 D67 0.40872 -0.00004 -0.00290 -0.00303 -0.00592 0.40281 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 2.13296 -0.00033 -0.01342 0.00086 -0.01250 2.12046 D70 -2.13890 0.00013 -0.00727 0.00747 0.00023 -2.13867 D71 -2.13299 0.00033 0.01342 -0.00085 0.01251 -2.12048 D72 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D73 2.01131 0.00046 0.00616 0.00662 0.01273 2.02405 D74 2.13887 -0.00013 0.00727 -0.00746 -0.00022 2.13865 D75 -2.01135 -0.00046 -0.00616 -0.00661 -0.01272 -2.02407 D76 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D77 1.84465 0.00018 0.00529 -0.00019 0.00511 1.84976 D78 -0.24505 0.00013 0.00242 0.00192 0.00429 -0.24076 D79 -2.32965 0.00029 0.00491 0.00169 0.00675 -2.32290 D80 -1.84463 -0.00018 -0.00529 0.00018 -0.00512 -1.84975 D81 0.24508 -0.00013 -0.00242 -0.00193 -0.00430 0.24078 D82 2.32968 -0.00029 -0.00491 -0.00170 -0.00676 2.32292 Item Value Threshold Converged? Maximum Force 0.005066 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029417 0.001800 NO RMS Displacement 0.007204 0.001200 NO Predicted change in Energy=-3.565626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621746 -0.669116 1.486677 2 6 0 0.621742 0.669082 1.486692 3 6 0 0.729146 1.294301 0.113798 4 6 0 2.036987 0.778382 -0.554758 5 6 0 2.036989 -0.778360 -0.554780 6 6 0 0.729153 -1.294302 0.113768 7 1 0 0.552850 -1.280468 2.383096 8 1 0 0.552842 1.280413 2.383126 9 1 0 0.709350 2.386722 0.147706 10 1 0 2.104885 1.169467 -1.577680 11 1 0 2.104881 -1.169416 -1.577714 12 1 0 0.709364 -2.386724 0.147651 13 1 0 2.898440 -1.171666 -0.008030 14 1 0 2.898433 1.171674 -0.007990 15 6 0 -2.334351 -0.000002 0.280380 16 6 0 -0.433470 -0.775732 -0.765947 17 6 0 -0.433471 0.775745 -0.765934 18 1 0 -2.213415 -0.000005 1.371948 19 1 0 -0.334005 -1.187317 -1.776829 20 1 0 -0.333997 1.187347 -1.776808 21 1 0 -3.397822 -0.000004 0.017971 22 8 0 -1.726571 1.144032 -0.286322 23 8 0 -1.726564 -1.144030 -0.286326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338198 0.000000 3 C 2.398194 1.512373 0.000000 4 C 2.874998 2.486440 1.556788 0.000000 5 C 2.486442 2.875000 2.540350 1.556743 0.000000 6 C 1.512373 2.398194 2.588603 2.540350 1.556788 7 H 1.087228 2.146866 3.436601 3.882333 3.329549 8 H 2.146866 1.087228 2.276208 3.329547 3.882336 9 H 3.337463 2.179643 1.093126 2.200644 3.503407 10 H 3.869156 3.440999 2.183882 1.097236 2.201128 11 H 3.441000 3.869155 3.289948 2.201128 1.097236 12 H 2.179643 3.337463 3.681234 3.503407 2.200643 13 H 2.769484 3.287233 3.286589 2.200840 1.093491 14 H 3.287223 2.769475 2.176161 1.093491 2.200840 15 C 3.262112 3.262108 3.329862 4.517957 4.517958 16 C 2.489812 2.876690 2.531929 2.926266 2.479469 17 C 2.876693 2.489814 1.547420 2.479469 2.926261 18 H 2.915306 2.915297 3.452076 4.731173 4.731179 19 H 3.439834 3.874305 3.295935 3.313463 2.698567 20 H 3.874304 3.439835 2.171659 2.698559 3.313447 21 H 4.331482 4.331479 4.326230 5.520059 5.520059 22 O 3.456244 2.980558 2.492633 3.790795 4.234624 23 O 2.980544 3.456228 3.483686 4.234624 3.790793 6 7 8 9 10 6 C 0.000000 7 H 2.276208 0.000000 8 H 3.436601 2.560881 0.000000 9 H 3.681234 4.297644 2.499102 0.000000 10 H 3.289954 4.909047 4.255482 2.531044 0.000000 11 H 2.183881 4.255485 4.909047 4.191741 2.338883 12 H 1.093126 2.499102 4.297643 4.773446 4.191747 13 H 2.176162 3.351286 4.151162 4.180728 2.928213 14 H 3.286584 4.151151 3.351277 2.508519 1.758877 15 C 3.329870 3.794329 3.794322 3.870164 4.952460 16 C 1.547420 3.338272 3.888085 3.484525 3.299388 17 C 2.531929 3.888088 3.338275 2.176242 2.693919 18 H 3.452091 3.211576 3.211561 3.967088 5.358702 19 H 2.171661 4.254429 4.917460 4.191203 3.397393 20 H 3.295929 4.917459 4.254432 2.496163 2.447063 21 H 4.326235 4.779248 4.779243 4.752068 5.847524 22 O 3.483694 4.266116 3.512872 2.768821 4.043304 23 O 2.492630 3.512856 4.266097 4.311412 4.658312 11 12 13 14 15 11 H 0.000000 12 H 2.531046 0.000000 13 H 1.758877 2.508517 0.000000 14 H 2.928217 4.180722 2.343339 0.000000 15 C 4.952456 3.870176 5.370110 5.370103 0.000000 16 C 2.693915 2.176242 3.439888 3.932997 2.304323 17 C 3.299374 3.484526 3.932996 3.439887 2.304322 18 H 5.358704 3.967111 5.422932 5.422918 1.098247 19 H 2.447066 2.496161 3.684779 4.375190 3.105352 20 H 3.397366 4.191196 4.375176 3.684775 3.105356 21 H 5.847518 4.752076 6.404403 6.404399 1.095367 22 O 4.658300 4.311421 5.179829 4.633453 1.413988 23 O 4.043303 2.768822 4.633452 5.179822 1.413988 16 17 18 19 20 16 C 0.000000 17 C 1.551477 0.000000 18 H 2.888001 2.887997 0.000000 19 H 1.095982 2.210297 3.854437 0.000000 20 H 2.210297 1.095982 3.854436 2.374664 0.000000 21 H 3.162856 3.162857 1.798910 3.744060 3.744069 22 O 2.363820 1.427505 2.072606 3.097747 2.040266 23 O 1.427505 2.363821 2.072605 2.040268 3.097757 21 22 23 21 H 0.000000 22 O 2.048046 0.000000 23 O 2.048047 2.288062 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629712 -0.669111 1.480689 2 6 0 0.629708 0.669087 1.480700 3 6 0 0.728903 1.294301 0.107187 4 6 0 2.032724 0.778379 -0.569174 5 6 0 2.032726 -0.778363 -0.569191 6 6 0 0.728910 -1.294302 0.107166 7 1 0 0.566175 -1.280460 2.377507 8 1 0 0.566168 1.280421 2.377527 9 1 0 0.709311 2.386722 0.141208 10 1 0 2.094506 1.169461 -1.592485 11 1 0 2.094501 -1.169422 -1.592511 12 1 0 0.709323 -2.386724 0.141171 13 1 0 2.897429 -1.171667 -0.027599 14 1 0 2.897423 1.171672 -0.027567 15 6 0 -2.333544 0.000000 0.292083 16 6 0 -0.438952 -0.775735 -0.765586 17 6 0 -0.438952 0.775742 -0.765578 18 1 0 -2.206084 0.000001 1.382909 19 1 0 -0.345532 -1.187324 -1.777043 20 1 0 -0.345523 1.187340 -1.777030 21 1 0 -3.398564 -0.000003 0.036036 22 8 0 -1.729162 1.144031 -0.278246 23 8 0 -1.729156 -1.144031 -0.278242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387969 1.1642228 1.0614588 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1335784027 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_product_endo_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000138 0.000001 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670305 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 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 0.000160943 -0.001030081 -0.000226023 2 6 0.000160732 0.001030060 -0.000226022 3 6 0.000287459 -0.000623983 0.000754587 4 6 -0.000020423 -0.000312523 -0.000024915 5 6 -0.000020400 0.000312550 -0.000024916 6 6 0.000287397 0.000623980 0.000754619 7 1 -0.000027288 0.000409678 -0.000182537 8 1 -0.000027300 -0.000409673 -0.000182545 9 1 -0.000008601 0.000485952 0.000036129 10 1 0.000016211 -0.000056620 -0.000164604 11 1 0.000016222 0.000056624 -0.000164601 12 1 -0.000008620 -0.000485939 0.000036113 13 1 0.000461665 0.000083663 0.000175185 14 1 0.000461680 -0.000083657 0.000175128 15 6 -0.000270026 -0.000000117 -0.000765202 16 6 -0.001285227 -0.001192466 0.000418141 17 6 -0.001285203 0.001192336 0.000418031 18 1 -0.000104444 0.000000080 0.000759336 19 1 -0.000100904 -0.000153474 -0.000575632 20 1 -0.000100954 0.000153453 -0.000575682 21 1 -0.000711162 0.000000015 -0.000119206 22 8 0.001059143 -0.001003808 -0.000147529 23 8 0.001059100 0.001003952 -0.000147854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285227 RMS 0.000528786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845485 RMS 0.000256512 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-04 DEPred=-3.57D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4853D-01 2.5720D-01 Trust test= 1.05D+00 RLast= 8.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01272 0.01620 Eigenvalues --- 0.01843 0.01963 0.02914 0.03162 0.03711 Eigenvalues --- 0.04253 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08309 Eigenvalues --- 0.08389 0.08821 0.09071 0.09870 0.10130 Eigenvalues --- 0.11744 0.12150 0.12377 0.14941 0.16000 Eigenvalues --- 0.16846 0.18518 0.20518 0.23413 0.24226 Eigenvalues --- 0.25537 0.25599 0.27294 0.27656 0.28067 Eigenvalues --- 0.30092 0.32585 0.32905 0.33014 0.33094 Eigenvalues --- 0.33181 0.33195 0.33357 0.33381 0.33835 Eigenvalues --- 0.34083 0.35495 0.35902 0.36215 0.36487 Eigenvalues --- 0.37867 0.39061 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24280043D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07037 -0.07037 Iteration 1 RMS(Cart)= 0.00577399 RMS(Int)= 0.00002400 Iteration 2 RMS(Cart)= 0.00002850 RMS(Int)= 0.00000537 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52883 0.00035 0.00031 0.00052 0.00082 2.52965 R2 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R3 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R4 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R5 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R6 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R7 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R8 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R9 2.94182 -0.00027 0.00036 -0.00129 -0.00093 2.94089 R10 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R11 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R12 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R13 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R14 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R15 2.06571 0.00049 -0.00002 0.00126 0.00124 2.06695 R16 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R17 2.07539 0.00075 0.00051 0.00221 0.00272 2.07810 R18 2.06994 0.00072 0.00034 0.00211 0.00245 2.07239 R19 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 R20 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 R21 2.93187 0.00063 0.00018 0.00268 0.00285 2.93472 R22 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R23 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R24 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R25 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.16795 -0.00028 -0.00090 -0.00194 -0.00285 2.16511 A3 2.11826 0.00021 0.00078 0.00184 0.00262 2.12088 A4 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A5 2.16795 -0.00028 -0.00090 -0.00194 -0.00285 2.16511 A6 2.11826 0.00021 0.00078 0.00184 0.00262 2.12088 A7 1.88862 -0.00017 0.00018 -0.00061 -0.00043 1.88819 A8 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A9 1.90095 0.00010 -0.00009 0.00044 0.00035 1.90131 A10 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A11 1.85040 0.00011 -0.00048 0.00114 0.00066 1.85106 A12 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A13 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A14 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A15 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A16 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A17 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A18 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A19 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A20 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A21 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A22 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A23 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A24 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A25 1.88862 -0.00017 0.00018 -0.00061 -0.00043 1.88819 A26 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A27 1.90095 0.00010 -0.00009 0.00045 0.00035 1.90131 A28 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A29 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A30 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A31 1.92305 -0.00013 -0.00221 -0.00172 -0.00393 1.91913 A32 1.92945 0.00011 0.00038 0.00007 0.00045 1.92991 A33 1.92945 0.00011 0.00038 0.00007 0.00046 1.92990 A34 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A35 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A36 1.88517 -0.00064 0.00030 -0.00121 -0.00094 1.88423 A37 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A38 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A39 1.98572 0.00045 0.00001 0.00327 0.00328 1.98899 A40 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A41 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A42 1.87048 -0.00010 0.00105 -0.00091 0.00014 1.87062 A43 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A44 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A45 1.98572 0.00045 0.00001 0.00326 0.00328 1.98900 A46 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A47 1.83174 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A48 1.87048 -0.00010 0.00105 -0.00090 0.00014 1.87062 A49 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A50 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14023 0.00001 -0.00005 -0.00141 -0.00146 3.14150 D3 3.14023 -0.00001 0.00005 0.00141 0.00146 -3.14150 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00924 0.00001 -0.00033 0.00042 0.00009 1.00933 D6 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12522 D7 -0.99485 -0.00008 0.00019 -0.00083 -0.00064 -0.99548 D8 -2.13103 0.00002 -0.00038 -0.00094 -0.00132 -2.13236 D9 0.01825 -0.00002 -0.00011 -0.00186 -0.00197 0.01628 D10 2.14807 -0.00007 0.00014 -0.00219 -0.00205 2.14602 D11 -1.00924 -0.00001 0.00033 -0.00042 -0.00009 -1.00933 D12 3.12466 0.00003 0.00007 0.00049 0.00056 3.12522 D13 0.99485 0.00008 -0.00019 0.00083 0.00064 0.99548 D14 2.13103 -0.00002 0.00038 0.00094 0.00132 2.13236 D15 -0.01825 0.00002 0.00011 0.00186 0.00197 -0.01628 D16 -2.14807 0.00007 -0.00014 0.00219 0.00205 -2.14602 D17 0.95598 -0.00001 -0.00033 0.00029 -0.00004 0.95595 D18 3.07994 -0.00001 -0.00055 -0.00063 -0.00118 3.07876 D19 -1.16804 0.00013 -0.00034 0.00142 0.00108 -1.16697 D20 3.12084 -0.00008 0.00007 -0.00070 -0.00063 3.12021 D21 -1.03840 -0.00008 -0.00015 -0.00162 -0.00177 -1.04017 D22 0.99681 0.00006 0.00006 0.00043 0.00048 0.99729 D23 -1.08105 -0.00010 -0.00006 -0.00051 -0.00057 -1.08163 D24 1.04290 -0.00010 -0.00028 -0.00143 -0.00171 1.04119 D25 3.07810 0.00004 -0.00007 0.00061 0.00054 3.07865 D26 -0.94504 0.00005 0.00018 -0.00021 -0.00003 -0.94507 D27 -3.09435 0.00007 0.00107 0.00132 0.00238 -3.09197 D28 1.09913 -0.00010 0.00007 0.00014 0.00021 1.09934 D29 1.08368 -0.00004 0.00009 -0.00011 -0.00002 1.08366 D30 -1.06563 -0.00003 0.00097 0.00142 0.00239 -1.06324 D31 3.12785 -0.00020 -0.00002 0.00024 0.00022 3.12807 D32 -3.10368 0.00004 -0.00012 0.00014 0.00003 -3.10366 D33 1.03019 0.00005 0.00076 0.00168 0.00243 1.03263 D34 -1.05951 -0.00012 -0.00023 0.00050 0.00026 -1.05925 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10962 0.00002 -0.00033 -0.00010 -0.00043 2.10920 D37 -2.10350 -0.00009 0.00019 -0.00133 -0.00114 -2.10464 D38 -2.10964 -0.00002 0.00033 0.00010 0.00043 -2.10921 D39 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07006 -0.00011 0.00052 -0.00123 -0.00071 2.06934 D41 2.10349 0.00009 -0.00019 0.00133 0.00115 2.10463 D42 -2.07007 0.00011 -0.00051 0.00123 0.00072 -2.06935 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95598 0.00001 0.00033 -0.00030 0.00003 -0.95594 D45 -3.12083 0.00008 -0.00007 0.00069 0.00063 -3.12020 D46 1.08106 0.00010 0.00006 0.00051 0.00057 1.08163 D47 -3.07993 0.00001 0.00055 0.00063 0.00117 -3.07875 D48 1.03841 0.00008 0.00015 0.00162 0.00177 1.04017 D49 -1.04289 0.00010 0.00028 0.00143 0.00171 -1.04118 D50 1.16805 -0.00013 0.00034 -0.00142 -0.00108 1.16697 D51 -0.99680 -0.00006 -0.00006 -0.00043 -0.00049 -0.99729 D52 -3.07810 -0.00004 0.00007 -0.00062 -0.00055 -3.07864 D53 0.94505 -0.00005 -0.00018 0.00021 0.00002 0.94508 D54 3.09436 -0.00007 -0.00107 -0.00132 -0.00239 3.09198 D55 -1.09912 0.00010 -0.00007 -0.00014 -0.00021 -1.09933 D56 -1.08367 0.00004 -0.00009 0.00011 0.00001 -1.08366 D57 1.06564 0.00003 -0.00097 -0.00142 -0.00240 1.06324 D58 -3.12784 0.00020 0.00002 -0.00025 -0.00022 -3.12806 D59 3.10369 -0.00004 0.00012 -0.00015 -0.00003 3.10366 D60 -1.03019 -0.00005 -0.00076 -0.00168 -0.00244 -1.03262 D61 1.05952 0.00012 0.00023 -0.00050 -0.00026 1.05926 D62 1.71025 0.00008 0.00129 0.01241 0.01370 1.72394 D63 -2.45963 0.00016 -0.00081 0.01124 0.01043 -2.44920 D64 -0.40281 0.00028 0.00042 0.01305 0.01346 -0.38935 D65 -1.71026 -0.00008 -0.00129 -0.01240 -0.01369 -1.72395 D66 2.45962 -0.00016 0.00081 -0.01124 -0.01043 2.44919 D67 0.40281 -0.00028 -0.00042 -0.01304 -0.01346 0.38935 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12046 -0.00005 -0.00088 -0.00089 -0.00177 2.11869 D70 -2.13867 -0.00029 0.00002 -0.00288 -0.00287 -2.14153 D71 -2.12048 0.00005 0.00088 0.00090 0.00178 -2.11870 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D73 2.02405 -0.00024 0.00090 -0.00199 -0.00109 2.02295 D74 2.13865 0.00029 -0.00002 0.00289 0.00287 2.14152 D75 -2.02407 0.00024 -0.00090 0.00199 0.00110 -2.02297 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D77 1.84976 -0.00005 0.00036 0.00748 0.00784 1.85761 D78 -0.24076 0.00007 0.00030 0.00736 0.00768 -0.23309 D79 -2.32290 0.00017 0.00047 0.00923 0.00971 -2.31319 D80 -1.84975 0.00005 -0.00036 -0.00748 -0.00785 -1.85759 D81 0.24078 -0.00007 -0.00030 -0.00737 -0.00768 0.23310 D82 2.32292 -0.00017 -0.00048 -0.00923 -0.00972 2.31321 Item Value Threshold Converged? Maximum Force 0.000845 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.045463 0.001800 NO RMS Displacement 0.005773 0.001200 NO Predicted change in Energy=-3.115030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628015 -0.669333 1.488051 2 6 0 0.628010 0.669300 1.488066 3 6 0 0.731610 1.294431 0.115913 4 6 0 2.038576 0.778136 -0.556082 5 6 0 2.038578 -0.778115 -0.556102 6 6 0 0.731617 -1.294432 0.115883 7 1 0 0.560139 -1.277876 2.385920 8 1 0 0.560131 1.277823 2.385950 9 1 0 0.712426 2.387504 0.150333 10 1 0 2.103660 1.168210 -1.579712 11 1 0 2.103659 -1.168162 -1.579743 12 1 0 0.712438 -2.387505 0.150279 13 1 0 2.902948 -1.169680 -0.011729 14 1 0 2.902942 1.169689 -0.011694 15 6 0 -2.342737 -0.000003 0.275243 16 6 0 -0.435012 -0.776486 -0.761891 17 6 0 -0.435013 0.776500 -0.761877 18 1 0 -2.237472 -0.000009 1.369878 19 1 0 -0.336361 -1.186992 -1.774260 20 1 0 -0.336357 1.187025 -1.774237 21 1 0 -3.404637 -0.000003 0.001311 22 8 0 -1.727011 1.142974 -0.282896 23 8 0 -1.727006 -1.142972 -0.282908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338634 0.000000 3 C 2.397887 1.511398 0.000000 4 C 2.874600 2.485977 1.557657 0.000000 5 C 2.485977 2.874602 2.540712 1.556251 0.000000 6 C 1.511398 2.397887 2.588863 2.540712 1.557657 7 H 1.086785 2.145285 3.434982 3.881796 3.330322 8 H 2.145285 1.086785 2.276565 3.330320 3.881798 9 H 3.337794 2.179192 1.093783 2.201763 3.504122 10 H 3.868496 3.440598 2.184856 1.097366 2.200044 11 H 3.440598 3.868496 3.289701 2.200044 1.097366 12 H 2.179192 3.337793 3.682147 3.504122 2.201763 13 H 2.770380 3.287335 3.286768 2.199419 1.093984 14 H 3.287329 2.770376 2.178652 1.093984 2.199419 15 C 3.277845 3.277842 3.339544 4.526864 4.526866 16 C 2.490732 2.877955 2.533821 2.928796 2.482136 17 C 2.877957 2.490734 1.549122 2.482136 2.928793 18 H 2.944992 2.944985 3.473249 4.753885 4.753889 19 H 3.441026 3.875384 3.297086 3.314515 2.700264 20 H 3.875384 3.441027 2.173651 2.700259 3.314505 21 H 4.349790 4.349788 4.335578 5.526731 5.526731 22 O 3.459314 2.984426 2.495357 3.793071 4.236141 23 O 2.984417 3.459303 3.484937 4.236140 3.793070 6 7 8 9 10 6 C 0.000000 7 H 2.276565 0.000000 8 H 3.434982 2.555699 0.000000 9 H 3.682147 4.296051 2.500513 0.000000 10 H 3.289704 4.908364 4.256873 2.532837 0.000000 11 H 2.184855 4.256874 4.908364 4.191832 2.336372 12 H 1.093783 2.500513 4.296051 4.775009 4.191835 13 H 2.178652 3.353980 4.150653 4.180695 2.926289 14 H 3.286765 4.150645 3.353975 2.511510 1.759981 15 C 3.339550 3.809804 3.809798 3.879409 4.957421 16 C 1.549122 3.339227 3.888367 3.487062 3.300838 17 C 2.533821 3.888370 3.339229 2.178090 2.695766 18 H 3.473258 3.239123 3.239111 3.986152 5.376825 19 H 2.173652 4.256651 4.917962 4.192974 3.396841 20 H 3.297082 4.917962 4.256652 2.499013 2.447831 21 H 4.335581 4.799872 4.799867 4.761576 5.848563 22 O 3.484942 4.267804 3.517377 2.772615 4.044306 23 O 2.495355 3.517367 4.267791 4.313094 4.658032 11 12 13 14 15 11 H 0.000000 12 H 2.532838 0.000000 13 H 1.759981 2.511509 0.000000 14 H 2.926291 4.180691 2.339370 0.000000 15 C 4.957419 3.879417 5.382165 5.382161 0.000000 16 C 2.695763 2.178090 3.443737 3.936030 2.306076 17 C 3.300829 3.487063 3.936029 3.443736 2.306075 18 H 5.376827 3.986168 5.449852 5.449843 1.099685 19 H 2.447833 2.499012 3.687809 4.376490 3.104022 20 H 3.396824 4.192970 4.376482 3.687806 3.104024 21 H 5.848559 4.761582 6.415134 6.415130 1.096663 22 O 4.658025 4.313101 5.182511 4.637966 1.413164 23 O 4.044305 2.772616 4.637965 5.182506 1.413165 16 17 18 19 20 16 C 0.000000 17 C 1.552987 0.000000 18 H 2.897624 2.897621 0.000000 19 H 1.096876 2.211324 3.861186 0.000000 20 H 2.211324 1.096876 3.861185 2.374017 0.000000 21 H 3.162922 3.162922 1.798680 3.738437 3.738442 22 O 2.362843 1.425827 2.073317 3.096258 2.039598 23 O 1.425828 2.362843 2.073317 2.039599 3.096264 21 22 23 21 H 0.000000 22 O 2.049780 0.000000 23 O 2.049781 2.285946 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636763 -0.669325 1.480457 2 6 0 0.636759 0.669309 1.480465 3 6 0 0.730982 1.294431 0.107632 4 6 0 2.033326 0.778131 -0.573273 5 6 0 2.033328 -0.778120 -0.573284 6 6 0 0.730987 -1.294432 0.107618 7 1 0 0.575022 -1.277863 2.378773 8 1 0 0.575016 1.277836 2.378787 9 1 0 0.712034 2.387504 0.142176 10 1 0 2.091415 1.168199 -1.597326 11 1 0 2.091413 -1.168173 -1.597343 12 1 0 0.712043 -2.387505 0.142150 13 1 0 2.901396 -1.169682 -0.034826 14 1 0 2.901391 1.169687 -0.034805 15 6 0 -2.342205 -0.000001 0.287970 16 6 0 -0.441611 -0.776491 -0.762169 17 6 0 -0.441611 0.776496 -0.762164 18 1 0 -2.229465 0.000000 1.381860 19 1 0 -0.349879 -1.187002 -1.775186 20 1 0 -0.349873 1.187014 -1.775177 21 1 0 -3.405952 -0.000002 0.021299 22 8 0 -1.730307 1.142973 -0.274369 23 8 0 -1.730302 -1.142973 -0.274367 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401203 1.1612029 1.0588844 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8119166744 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_product_endo_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000690 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700997 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 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 -0.000130985 -0.000139831 -0.000073733 2 6 -0.000130944 0.000139845 -0.000073757 3 6 0.000091293 0.000002578 0.000342717 4 6 -0.000250289 -0.000136875 -0.000058852 5 6 -0.000250284 0.000136890 -0.000058917 6 6 0.000091296 -0.000002568 0.000342729 7 1 0.000003251 0.000024543 -0.000076613 8 1 0.000003246 -0.000024539 -0.000076615 9 1 0.000005209 0.000089883 -0.000029067 10 1 0.000038966 0.000046484 -0.000024527 11 1 0.000038996 -0.000046474 -0.000024535 12 1 0.000005193 -0.000089883 -0.000029085 13 1 0.000019197 -0.000070095 0.000044329 14 1 0.000019223 0.000070095 0.000044298 15 6 -0.000236455 -0.000000060 0.000267508 16 6 -0.000250550 -0.000267753 -0.000239536 17 6 -0.000250488 0.000267739 -0.000239632 18 1 0.000110155 0.000000007 0.000057611 19 1 -0.000015746 -0.000036045 -0.000066620 20 1 -0.000015772 0.000036003 -0.000066666 21 1 0.000063167 -0.000000036 -0.000272937 22 8 0.000521217 0.000199982 0.000156023 23 8 0.000521104 -0.000199891 0.000155877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521217 RMS 0.000163671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389136 RMS 0.000088602 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.07D-05 DEPred=-3.12D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2485D-01 Trust test= 9.85D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01053 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03039 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05552 0.06534 0.06860 Eigenvalues --- 0.07468 0.07565 0.07737 0.07811 0.08233 Eigenvalues --- 0.08376 0.08836 0.09662 0.10132 0.10201 Eigenvalues --- 0.11744 0.12148 0.12403 0.15061 0.16000 Eigenvalues --- 0.16866 0.18519 0.21746 0.23609 0.24235 Eigenvalues --- 0.25347 0.25538 0.27290 0.28069 0.28749 Eigenvalues --- 0.29837 0.32514 0.32905 0.33014 0.33088 Eigenvalues --- 0.33192 0.33195 0.33347 0.33381 0.33759 Eigenvalues --- 0.33925 0.34909 0.35921 0.36215 0.36249 Eigenvalues --- 0.37302 0.39088 0.51350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00415919D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98078 0.03827 -0.01905 Iteration 1 RMS(Cart)= 0.00124962 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52965 0.00013 0.00007 0.00019 0.00025 2.52991 R2 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R5 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R6 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R7 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R8 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R9 2.94089 0.00007 0.00011 -0.00035 -0.00023 2.94065 R10 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R11 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R12 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R13 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R14 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R15 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R16 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R17 2.07810 0.00007 0.00008 0.00042 0.00050 2.07861 R18 2.07239 0.00001 0.00005 0.00025 0.00029 2.07269 R19 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67065 R20 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R21 2.93472 0.00026 -0.00001 0.00178 0.00178 2.93650 R22 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R23 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R24 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R25 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A2 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A3 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A4 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A5 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A6 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A7 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A8 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A9 1.90131 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A10 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A11 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A12 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A13 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A14 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A15 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A16 1.93419 0.00003 0.00000 0.00021 0.00020 1.93440 A17 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A18 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A19 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A20 1.93419 0.00003 0.00000 0.00021 0.00020 1.93440 A21 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A22 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A23 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A24 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A25 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A26 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A27 1.90131 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A28 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A29 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A30 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A31 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92002 A32 1.92991 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A33 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A34 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A35 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A36 1.88423 0.00010 0.00010 0.00054 0.00063 1.88486 A37 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A38 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A39 1.98899 -0.00024 -0.00006 -0.00201 -0.00207 1.98693 A40 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A41 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A42 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A43 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A44 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A45 1.98900 -0.00024 -0.00006 -0.00201 -0.00207 1.98693 A46 1.95439 -0.00002 -0.00011 0.00062 0.00050 1.95490 A47 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A48 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A49 1.89611 -0.00013 -0.00005 0.00092 0.00086 1.89697 A50 1.89611 -0.00013 -0.00005 0.00092 0.00086 1.89697 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14150 0.00004 0.00001 0.00002 0.00004 3.14153 D3 -3.14150 -0.00004 -0.00001 -0.00002 -0.00004 -3.14153 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D6 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D7 -0.99548 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D8 -2.13236 -0.00006 -0.00008 -0.00090 -0.00097 -2.13333 D9 0.01628 0.00002 0.00001 -0.00025 -0.00024 0.01604 D10 2.14602 0.00000 0.00008 -0.00077 -0.00070 2.14532 D11 -1.00933 0.00010 0.00009 0.00092 0.00101 -1.00832 D12 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D13 0.99548 0.00003 -0.00006 0.00079 0.00073 0.99622 D14 2.13236 0.00006 0.00008 0.00090 0.00097 2.13333 D15 -0.01628 -0.00002 -0.00001 0.00025 0.00024 -0.01604 D16 -2.14602 0.00000 -0.00008 0.00077 0.00070 -2.14532 D17 0.95595 -0.00009 -0.00009 -0.00084 -0.00093 0.95502 D18 3.07876 -0.00003 -0.00013 -0.00030 -0.00042 3.07833 D19 -1.16697 -0.00008 -0.00011 -0.00064 -0.00076 -1.16772 D20 3.12021 -0.00002 0.00003 -0.00004 -0.00001 3.12020 D21 -1.04017 0.00004 -0.00001 0.00050 0.00049 -1.03967 D22 0.99729 0.00000 0.00001 0.00016 0.00016 0.99746 D23 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08183 D24 1.04119 0.00004 -0.00004 0.00034 0.00030 1.04148 D25 3.07865 0.00000 -0.00003 -0.00001 -0.00004 3.07861 D26 -0.94507 -0.00001 0.00005 -0.00048 -0.00043 -0.94550 D27 -3.09197 -0.00004 0.00024 -0.00169 -0.00145 -3.09342 D28 1.09934 -0.00005 0.00002 -0.00182 -0.00180 1.09753 D29 1.08366 -0.00001 0.00002 -0.00010 -0.00007 1.08359 D30 -1.06324 -0.00004 0.00022 -0.00131 -0.00109 -1.06433 D31 3.12807 -0.00005 -0.00001 -0.00144 -0.00145 3.12662 D32 -3.10366 0.00000 -0.00003 -0.00021 -0.00024 -3.10390 D33 1.03263 -0.00003 0.00016 -0.00142 -0.00126 1.03137 D34 -1.05925 -0.00004 -0.00007 -0.00155 -0.00162 -1.06087 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10920 0.00004 -0.00008 0.00057 0.00049 2.10969 D37 -2.10464 0.00005 0.00007 0.00030 0.00037 -2.10427 D38 -2.10921 -0.00004 0.00008 -0.00057 -0.00049 -2.10969 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06934 0.00001 0.00015 -0.00027 -0.00012 2.06923 D41 2.10463 -0.00005 -0.00007 -0.00030 -0.00037 2.10426 D42 -2.06935 -0.00001 -0.00015 0.00027 0.00012 -2.06923 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95594 0.00009 0.00009 0.00084 0.00093 -0.95502 D45 -3.12020 0.00002 -0.00003 0.00004 0.00001 -3.12019 D46 1.08163 0.00002 0.00001 0.00020 0.00021 1.08184 D47 -3.07875 0.00003 0.00013 0.00030 0.00042 -3.07833 D48 1.04017 -0.00004 0.00001 -0.00050 -0.00050 1.03967 D49 -1.04118 -0.00004 0.00004 -0.00034 -0.00030 -1.04148 D50 1.16697 0.00008 0.00011 0.00064 0.00075 1.16772 D51 -0.99729 0.00000 -0.00001 -0.00016 -0.00017 -0.99745 D52 -3.07864 0.00000 0.00003 0.00000 0.00003 -3.07861 D53 0.94508 0.00001 -0.00005 0.00047 0.00042 0.94550 D54 3.09198 0.00004 -0.00024 0.00169 0.00145 3.09342 D55 -1.09933 0.00005 -0.00002 0.00182 0.00180 -1.09753 D56 -1.08366 0.00001 -0.00002 0.00010 0.00007 -1.08359 D57 1.06324 0.00004 -0.00022 0.00131 0.00109 1.06433 D58 -3.12806 0.00005 0.00001 0.00144 0.00145 -3.12662 D59 3.10366 0.00000 0.00003 0.00020 0.00024 3.10390 D60 -1.03262 0.00003 -0.00016 0.00142 0.00126 -1.03136 D61 1.05926 0.00004 0.00007 0.00155 0.00161 1.06087 D62 1.72394 0.00001 0.00009 0.00563 0.00571 1.72966 D63 -2.44920 0.00016 -0.00042 0.00674 0.00632 -2.44287 D64 -0.38935 0.00005 -0.00015 0.00551 0.00536 -0.38399 D65 -1.72395 -0.00001 -0.00009 -0.00562 -0.00571 -1.72966 D66 2.44919 -0.00016 0.00042 -0.00674 -0.00632 2.44287 D67 0.38935 -0.00005 0.00015 -0.00551 -0.00536 0.38399 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11869 0.00011 -0.00020 0.00141 0.00121 2.11990 D70 -2.14153 0.00023 0.00006 0.00249 0.00255 -2.13899 D71 -2.11870 -0.00011 0.00020 -0.00141 -0.00120 -2.11991 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02295 0.00013 0.00026 0.00108 0.00134 2.02430 D74 2.14152 -0.00023 -0.00006 -0.00248 -0.00254 2.13898 D75 -2.02297 -0.00013 -0.00026 -0.00107 -0.00134 -2.02431 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.85761 -0.00004 -0.00005 0.00189 0.00184 1.85945 D78 -0.23309 0.00004 -0.00007 0.00327 0.00320 -0.22988 D79 -2.31319 -0.00002 -0.00006 0.00223 0.00217 -2.31102 D80 -1.85759 0.00004 0.00005 -0.00190 -0.00184 -1.85944 D81 0.23310 -0.00004 0.00007 -0.00327 -0.00321 0.22989 D82 2.31321 0.00002 0.00006 -0.00223 -0.00218 2.31103 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005762 0.001800 NO RMS Displacement 0.001250 0.001200 NO Predicted change in Energy=-4.997713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627088 -0.669400 1.487384 2 6 0 0.627085 0.669368 1.487399 3 6 0 0.732040 1.294665 0.115800 4 6 0 2.038578 0.778074 -0.556456 5 6 0 2.038580 -0.778054 -0.556475 6 6 0 0.732045 -1.294665 0.115770 7 1 0 0.558325 -1.277488 2.385328 8 1 0 0.558319 1.277435 2.385357 9 1 0 0.713110 2.387915 0.150112 10 1 0 2.103862 1.168379 -1.580055 11 1 0 2.103862 -1.168333 -1.580084 12 1 0 0.713120 -2.387916 0.150058 13 1 0 2.903028 -1.169603 -0.011954 14 1 0 2.903023 1.169612 -0.011923 15 6 0 -2.341893 -0.000004 0.276365 16 6 0 -0.434806 -0.776956 -0.762025 17 6 0 -0.434807 0.776971 -0.762010 18 1 0 -2.239882 -0.000012 1.371575 19 1 0 -0.337459 -1.188045 -1.774488 20 1 0 -0.337458 1.188081 -1.774463 21 1 0 -3.402868 -0.000004 -0.001738 22 8 0 -1.724877 1.143305 -0.279883 23 8 0 -1.724872 -1.143302 -0.279900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338769 0.000000 3 C 2.397876 1.511058 0.000000 4 C 2.874851 2.486257 1.557509 0.000000 5 C 2.486257 2.874851 2.540701 1.556127 0.000000 6 C 1.511058 2.397876 2.589330 2.540701 1.557509 7 H 1.086648 2.145053 3.434663 3.882084 3.330885 8 H 2.145053 1.086648 2.276262 3.330885 3.882085 9 H 3.338095 2.179253 1.093953 2.201747 3.504211 10 H 3.868782 3.440807 2.184895 1.097431 2.200131 11 H 3.440807 3.868781 3.290027 2.200131 1.097431 12 H 2.179252 3.338094 3.682789 3.504211 2.201747 13 H 2.770942 3.287825 3.286659 2.199364 1.094113 14 H 3.287821 2.770940 2.178330 1.094113 2.199364 15 C 3.275592 3.275590 3.339312 4.526313 4.526314 16 C 2.489785 2.877390 2.534505 2.928823 2.481912 17 C 2.877392 2.489786 1.549222 2.481912 2.928821 18 H 2.946355 2.946351 3.476417 4.756883 4.756886 19 H 3.440807 3.875595 3.298615 3.315837 2.701335 20 H 3.875594 3.440807 2.174461 2.701332 3.315831 21 H 4.348117 4.348115 4.334448 5.524712 5.524713 22 O 3.455557 2.979870 2.493173 3.791237 4.234587 23 O 2.979864 3.455550 3.483773 4.234587 3.791236 6 7 8 9 10 6 C 0.000000 7 H 2.276262 0.000000 8 H 3.434663 2.554923 0.000000 9 H 3.682789 4.295967 2.500690 0.000000 10 H 3.290028 4.908687 4.257357 2.532772 0.000000 11 H 2.184895 4.257358 4.908687 4.192215 2.336711 12 H 1.093953 2.500689 4.295967 4.775832 4.192217 13 H 2.178330 3.355032 4.151236 4.180663 2.926391 14 H 3.286657 4.151231 3.355028 2.511222 1.760028 15 C 3.339316 3.806698 3.806695 3.879580 4.957433 16 C 1.549222 3.338064 3.887523 3.487996 3.301262 17 C 2.534505 3.887525 3.338066 2.178261 2.695782 18 H 3.476424 3.238765 3.238758 3.989277 5.380090 19 H 2.174461 4.256113 4.917857 4.194672 3.398615 20 H 3.298613 4.917857 4.256114 2.499457 2.449127 21 H 4.334450 4.798031 4.798029 4.760934 5.846390 22 O 3.483777 4.263402 3.512048 2.770872 4.043552 23 O 2.493172 3.512042 4.263394 4.312559 4.657626 11 12 13 14 15 11 H 0.000000 12 H 2.532773 0.000000 13 H 1.760028 2.511222 0.000000 14 H 2.926392 4.180660 2.339215 0.000000 15 C 4.957432 3.879585 5.381476 5.381473 0.000000 16 C 2.695780 2.178261 3.443532 3.936100 2.306271 17 C 3.301257 3.487996 3.936099 3.443532 2.306271 18 H 5.380091 3.989287 5.452671 5.452665 1.099951 19 H 2.449129 2.499457 3.688851 4.377888 3.104060 20 H 3.398605 4.194669 4.377883 3.688849 3.104062 21 H 5.846388 4.760937 6.413454 6.413452 1.096818 22 O 4.657621 4.312563 5.180621 4.635726 1.413250 23 O 4.043552 2.770872 4.635725 5.180618 1.413250 16 17 18 19 20 16 C 0.000000 17 C 1.553927 0.000000 18 H 2.900723 2.900721 0.000000 19 H 1.097065 2.212663 3.863722 0.000000 20 H 2.212663 1.097065 3.863721 2.376125 0.000000 21 H 3.160868 3.160868 1.799591 3.735079 3.735082 22 O 2.363080 1.425106 2.073576 3.097412 2.039781 23 O 1.425106 2.363080 2.073576 2.039782 3.097416 21 22 23 21 H 0.000000 22 O 2.049432 0.000000 23 O 2.049433 2.286607 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633730 -0.669389 1.480112 2 6 0 0.633728 0.669379 1.480117 3 6 0 0.730903 1.294665 0.107939 4 6 0 2.033607 0.778067 -0.571711 5 6 0 2.033608 -0.778060 -0.571718 6 6 0 0.730906 -1.294665 0.107930 7 1 0 0.570060 -1.277470 2.378437 8 1 0 0.570056 1.277453 2.378446 9 1 0 0.712170 2.387916 0.142350 10 1 0 2.093086 1.168364 -1.595666 11 1 0 2.093085 -1.168347 -1.595677 12 1 0 0.712175 -2.387916 0.142333 13 1 0 2.901130 -1.169606 -0.032105 14 1 0 2.901127 1.169609 -0.032092 15 6 0 -2.342070 0.000000 0.285944 16 6 0 -0.440903 -0.776962 -0.763238 17 6 0 -0.440904 0.776965 -0.763235 18 1 0 -2.233850 0.000000 1.380559 19 1 0 -0.349300 -1.188059 -1.776233 20 1 0 -0.349297 1.188067 -1.776227 21 1 0 -3.404606 -0.000001 0.013862 22 8 0 -1.728218 1.143303 -0.273803 23 8 0 -1.728215 -1.143303 -0.273802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400976 1.1621975 1.0594352 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9015485271 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_product_endo_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000430 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585707270 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0092 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 -0.000024650 0.000093154 0.000003189 2 6 -0.000024678 -0.000093140 0.000003165 3 6 0.000076817 0.000025906 0.000001940 4 6 -0.000059544 -0.000033972 0.000039038 5 6 -0.000059542 0.000033982 0.000038997 6 6 0.000076806 -0.000025889 0.000001936 7 1 -0.000011787 -0.000043623 -0.000011543 8 1 -0.000011790 0.000043617 -0.000011547 9 1 -0.000004351 -0.000022044 -0.000017262 10 1 0.000010004 0.000025444 0.000013940 11 1 0.000010018 -0.000025440 0.000013944 12 1 -0.000004353 0.000022039 -0.000017266 13 1 -0.000006984 -0.000023191 -0.000015997 14 1 -0.000006970 0.000023189 -0.000016019 15 6 -0.000412876 -0.000000036 0.000182260 16 6 0.000019745 0.000047886 -0.000167149 17 6 0.000019772 -0.000047902 -0.000167204 18 1 0.000073010 0.000000015 -0.000133164 19 1 -0.000001152 0.000042403 0.000021613 20 1 -0.000001163 -0.000042434 0.000021586 21 1 0.000081031 -0.000000020 -0.000077820 22 8 0.000131349 0.000128592 0.000146741 23 8 0.000131287 -0.000128534 0.000146624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412876 RMS 0.000082484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132230 RMS 0.000032226 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.27D-06 DEPred=-5.00D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4101D-02 Trust test= 1.26D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00729 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05015 0.05467 0.06536 0.06683 Eigenvalues --- 0.07457 0.07566 0.07740 0.07885 0.08383 Eigenvalues --- 0.08481 0.08778 0.09207 0.10140 0.10340 Eigenvalues --- 0.11747 0.12151 0.12550 0.15288 0.16000 Eigenvalues --- 0.16853 0.18523 0.21837 0.23932 0.24232 Eigenvalues --- 0.25538 0.25942 0.27255 0.28070 0.28821 Eigenvalues --- 0.29994 0.32706 0.32905 0.33014 0.33083 Eigenvalues --- 0.33195 0.33198 0.33362 0.33381 0.33864 Eigenvalues --- 0.34501 0.35550 0.35933 0.36215 0.37137 Eigenvalues --- 0.39099 0.39457 0.52141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.33654864D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39872 -0.35945 -0.06188 0.02261 Iteration 1 RMS(Cart)= 0.00120263 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R2 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R5 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R6 2.94327 -0.00006 -0.00004 -0.00031 -0.00036 2.94291 R7 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R8 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R9 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R10 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R11 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R12 2.94327 -0.00006 -0.00004 -0.00031 -0.00036 2.94291 R13 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R14 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R15 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R16 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R17 2.07861 -0.00012 0.00014 -0.00038 -0.00024 2.07837 R18 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R19 2.67065 0.00013 0.00034 0.00009 0.00043 2.67108 R20 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R21 2.93650 -0.00006 0.00076 -0.00055 0.00022 2.93671 R22 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R23 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R24 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R25 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 A1 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A2 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A3 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A4 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A5 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A6 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A7 1.88894 0.00001 0.00023 0.00016 0.00038 1.88932 A8 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A9 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A10 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A11 1.85086 0.00002 0.00010 0.00016 0.00027 1.85113 A12 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A13 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A14 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A15 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A16 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A17 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A18 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A19 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A20 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A21 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A22 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A23 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A24 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A25 1.88894 0.00001 0.00023 0.00016 0.00038 1.88932 A26 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A27 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A28 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A29 1.85086 0.00002 0.00010 0.00016 0.00026 1.85113 A30 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A31 1.92002 0.00009 0.00091 0.00018 0.00109 1.92111 A32 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A33 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A34 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A35 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A36 1.88486 -0.00005 0.00012 0.00010 0.00020 1.88506 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A39 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A40 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A41 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A43 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A44 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A45 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A46 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A47 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A48 1.87153 0.00003 0.00003 0.00060 0.00063 1.87215 A49 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A50 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14153 0.00000 -0.00003 -0.00057 -0.00060 3.14094 D3 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14094 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00832 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D6 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D7 -0.99622 -0.00002 -0.00038 -0.00019 -0.00056 -0.99678 D8 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D9 0.01604 0.00000 -0.00014 -0.00046 -0.00059 0.01544 D10 2.14532 -0.00002 -0.00040 -0.00074 -0.00114 2.14418 D11 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D12 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D13 0.99622 0.00002 0.00038 0.00019 0.00056 0.99678 D14 2.13333 0.00001 0.00032 0.00063 0.00095 2.13428 D15 -0.01604 0.00000 0.00014 0.00046 0.00059 -0.01544 D16 -2.14532 0.00002 0.00040 0.00074 0.00114 -2.14418 D17 0.95502 -0.00001 -0.00026 -0.00004 -0.00030 0.95472 D18 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D19 -1.16772 -0.00002 -0.00015 -0.00033 -0.00047 -1.16820 D20 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D21 -1.03967 0.00002 0.00018 0.00027 0.00045 -1.03922 D22 0.99746 -0.00001 0.00007 -0.00006 0.00001 0.99747 D23 -1.08183 0.00001 -0.00008 0.00017 0.00009 -1.08175 D24 1.04148 0.00002 0.00014 0.00021 0.00035 1.04184 D25 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07852 D26 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D27 -3.09342 -0.00001 -0.00083 0.00018 -0.00065 -3.09407 D28 1.09753 -0.00002 -0.00073 -0.00029 -0.00102 1.09651 D29 1.08359 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D30 -1.06433 0.00000 -0.00065 0.00029 -0.00037 -1.06470 D31 3.12662 -0.00001 -0.00056 -0.00018 -0.00074 3.12588 D32 -3.10390 -0.00001 -0.00006 -0.00012 -0.00018 -3.10407 D33 1.03137 0.00000 -0.00065 0.00029 -0.00036 1.03101 D34 -1.06087 0.00000 -0.00056 -0.00018 -0.00074 -1.06160 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10969 0.00000 0.00028 -0.00021 0.00007 2.10976 D37 -2.10427 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D38 -2.10969 0.00000 -0.00028 0.00022 -0.00007 -2.10976 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06923 0.00000 -0.00024 0.00015 -0.00009 2.06913 D41 2.10426 0.00000 -0.00004 0.00007 0.00003 2.10429 D42 -2.06923 0.00000 0.00024 -0.00014 0.00010 -2.06913 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95502 0.00001 0.00026 0.00004 0.00030 -0.95472 D45 -3.12019 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D46 1.08184 -0.00001 0.00008 -0.00017 -0.00009 1.08175 D47 -3.07833 0.00000 0.00004 -0.00001 0.00003 -3.07830 D48 1.03967 -0.00002 -0.00018 -0.00028 -0.00045 1.03922 D49 -1.04148 -0.00002 -0.00014 -0.00022 -0.00036 -1.04183 D50 1.16772 0.00002 0.00015 0.00032 0.00047 1.16820 D51 -0.99745 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D52 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D53 0.94550 0.00002 0.00023 0.00023 0.00046 0.94596 D54 3.09342 0.00001 0.00083 -0.00018 0.00065 3.09407 D55 -1.09753 0.00002 0.00073 0.00029 0.00102 -1.09651 D56 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D57 1.06433 0.00000 0.00065 -0.00029 0.00036 1.06470 D58 -3.12662 0.00001 0.00056 0.00017 0.00074 -3.12588 D59 3.10390 0.00001 0.00005 0.00012 0.00017 3.10408 D60 -1.03136 0.00000 0.00065 -0.00029 0.00036 -1.03100 D61 1.06087 0.00000 0.00056 0.00017 0.00073 1.06160 D62 1.72966 -0.00003 0.00240 0.00256 0.00496 1.73462 D63 -2.44287 0.00007 0.00319 0.00272 0.00591 -2.43697 D64 -0.38399 0.00007 0.00253 0.00361 0.00615 -0.37784 D65 -1.72966 0.00003 -0.00240 -0.00256 -0.00496 -1.73462 D66 2.44287 -0.00007 -0.00319 -0.00271 -0.00591 2.43696 D67 0.38399 -0.00007 -0.00253 -0.00361 -0.00614 0.37784 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11990 0.00002 0.00069 -0.00017 0.00053 2.12043 D70 -2.13899 0.00006 0.00090 0.00044 0.00134 -2.13764 D71 -2.11991 -0.00002 -0.00069 0.00017 -0.00052 -2.12043 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02430 0.00004 0.00020 0.00061 0.00081 2.02511 D74 2.13898 -0.00006 -0.00090 -0.00044 -0.00134 2.13764 D75 -2.02431 -0.00004 -0.00020 -0.00061 -0.00081 -2.02511 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.85945 0.00002 0.00093 0.00202 0.00295 1.86239 D78 -0.22988 0.00003 0.00148 0.00210 0.00358 -0.22630 D79 -2.31102 0.00003 0.00110 0.00217 0.00327 -2.30775 D80 -1.85944 -0.00002 -0.00093 -0.00202 -0.00295 -1.86239 D81 0.22989 -0.00003 -0.00148 -0.00210 -0.00359 0.22631 D82 2.31103 -0.00003 -0.00110 -0.00218 -0.00327 2.30775 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008163 0.001800 NO RMS Displacement 0.001202 0.001200 NO Predicted change in Energy=-1.506443D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627411 -0.669414 1.487175 2 6 0 0.627409 0.669383 1.487190 3 6 0 0.732759 1.294643 0.115722 4 6 0 2.038941 0.778022 -0.556767 5 6 0 2.038943 -0.778003 -0.556785 6 6 0 0.732763 -1.294642 0.115693 7 1 0 0.557857 -1.277630 2.384941 8 1 0 0.557852 1.277579 2.384970 9 1 0 0.713850 2.387933 0.149824 10 1 0 2.104033 1.168574 -1.580302 11 1 0 2.104035 -1.168530 -1.580329 12 1 0 0.713858 -2.387933 0.149770 13 1 0 2.903524 -1.169725 -0.012515 14 1 0 2.903520 1.169734 -0.012487 15 6 0 -2.343017 -0.000005 0.276634 16 6 0 -0.434688 -0.777013 -0.761530 17 6 0 -0.434690 0.777029 -0.761514 18 1 0 -2.244202 -0.000015 1.372011 19 1 0 -0.338438 -1.188037 -1.774141 20 1 0 -0.338439 1.188075 -1.774116 21 1 0 -3.402857 -0.000004 -0.005705 22 8 0 -1.723643 1.143573 -0.277010 23 8 0 -1.723639 -1.143571 -0.277032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338797 0.000000 3 C 2.397811 1.510951 0.000000 4 C 2.874924 2.486360 1.557321 0.000000 5 C 2.486360 2.874924 2.540520 1.556025 0.000000 6 C 1.510951 2.397812 2.589285 2.540520 1.557321 7 H 1.086623 2.145147 3.434609 3.882392 3.331215 8 H 2.145147 1.086623 2.276042 3.331215 3.882392 9 H 3.338165 2.179320 1.093985 2.201579 3.504043 10 H 3.868853 3.440802 2.184670 1.097448 2.200224 11 H 3.440802 3.868853 3.290017 2.200224 1.097448 12 H 2.179320 3.338165 3.682782 3.504043 2.201579 13 H 2.771294 3.288181 3.286605 2.199416 1.094155 14 H 3.288179 2.771293 2.178129 1.094155 2.199416 15 C 3.276730 3.276729 3.341018 4.527851 4.527851 16 C 2.489239 2.876952 2.534612 2.928976 2.482090 17 C 2.876953 2.489239 1.549323 2.482090 2.928976 18 H 2.950850 2.950848 3.480904 4.761390 4.761391 19 H 3.440642 3.875455 3.298900 3.316522 2.702225 20 H 3.875455 3.440642 2.174927 2.702224 3.316519 21 H 4.349697 4.349697 4.335225 5.524687 5.524687 22 O 3.453509 2.977365 2.492181 3.790637 4.234121 23 O 2.977362 3.453506 3.483250 4.234121 3.790636 6 7 8 9 10 6 C 0.000000 7 H 2.276042 0.000000 8 H 3.434609 2.555210 0.000000 9 H 3.682782 4.296095 2.500619 0.000000 10 H 3.290017 4.908944 4.257457 2.532347 0.000000 11 H 2.184670 4.257457 4.908944 4.192192 2.337104 12 H 1.093985 2.500619 4.296095 4.775866 4.192193 13 H 2.178129 3.355830 4.152036 4.180664 2.926565 14 H 3.286604 4.152034 3.355829 2.510977 1.759893 15 C 3.341019 3.806882 3.806881 3.881077 4.958834 16 C 1.549323 3.337071 3.886766 3.488063 3.301636 17 C 2.534612 3.886766 3.337072 2.178231 2.696078 18 H 3.480907 3.241891 3.241888 3.993258 5.384134 19 H 2.174927 4.255507 4.917398 4.194819 3.399536 20 H 3.298899 4.917398 4.255507 2.499703 2.450227 21 H 4.335226 4.799456 4.799455 4.761692 5.845577 22 O 3.483251 4.260687 3.508463 2.769835 4.043550 23 O 2.492181 3.508460 4.260683 4.312200 4.657853 11 12 13 14 15 11 H 0.000000 12 H 2.532347 0.000000 13 H 1.759893 2.510977 0.000000 14 H 2.926565 4.180663 2.339459 0.000000 15 C 4.958834 3.881079 5.383125 5.383124 0.000000 16 C 2.696077 2.178231 3.443676 3.936308 2.307216 17 C 3.301634 3.488063 3.936308 3.443676 2.307215 18 H 5.384134 3.993262 5.457491 5.457489 1.099826 19 H 2.450228 2.499703 3.689712 4.378675 3.104100 20 H 3.399532 4.194818 4.378673 3.689711 3.104101 21 H 5.845576 4.761693 6.413948 6.413948 1.096803 22 O 4.657851 4.312202 5.179959 4.634791 1.413477 23 O 4.043550 2.769835 4.634791 5.179957 1.413477 16 17 18 19 20 16 C 0.000000 17 C 1.554042 0.000000 18 H 2.903457 2.903456 0.000000 19 H 1.097081 2.212727 3.865438 0.000000 20 H 2.212727 1.097081 3.865437 2.376111 0.000000 21 H 3.159912 3.159912 1.800163 3.732219 3.732220 22 O 2.363221 1.424955 2.073173 3.097838 2.040122 23 O 1.424955 2.363221 2.073173 2.040122 3.097840 21 22 23 21 H 0.000000 22 O 2.049667 0.000000 23 O 2.049668 2.287144 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632556 -0.669401 1.479909 2 6 0 0.632555 0.669396 1.479911 3 6 0 0.731207 1.294642 0.107939 4 6 0 2.034089 0.778014 -0.570916 5 6 0 2.034089 -0.778011 -0.570919 6 6 0 0.731208 -1.294643 0.107935 7 1 0 0.567386 -1.277609 2.378010 8 1 0 0.567384 1.277601 2.378014 9 1 0 0.712466 2.387933 0.142122 10 1 0 2.094182 1.168555 -1.594760 11 1 0 2.094182 -1.168548 -1.594765 12 1 0 0.712468 -2.387933 0.142115 13 1 0 2.901317 -1.169729 -0.030874 14 1 0 2.901316 1.169730 -0.030868 15 6 0 -2.343748 0.000000 0.283882 16 6 0 -0.440512 -0.777020 -0.763582 17 6 0 -0.440513 0.777022 -0.763580 18 1 0 -2.239584 0.000000 1.378763 19 1 0 -0.349208 -1.188054 -1.776647 20 1 0 -0.349207 1.188057 -1.776644 21 1 0 -3.404954 -0.000001 0.006722 22 8 0 -1.727083 1.143572 -0.272791 23 8 0 -1.727082 -1.143572 -0.272791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404757 1.1623321 1.0593506 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9093358602 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_product_endo_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000237 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585709200 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0092 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 -0.000013813 0.000120210 0.000036161 2 6 -0.000013827 -0.000120220 0.000036161 3 6 0.000011633 0.000040336 -0.000100532 4 6 0.000019780 0.000026170 0.000028282 5 6 0.000019782 -0.000026165 0.000028269 6 6 0.000011620 -0.000040322 -0.000100523 7 1 -0.000004274 -0.000033246 0.000014015 8 1 -0.000004275 0.000033247 0.000014019 9 1 -0.000003066 -0.000042746 0.000003878 10 1 0.000002789 -0.000002507 0.000007378 11 1 0.000002794 0.000002510 0.000007383 12 1 -0.000003067 0.000042748 0.000003880 13 1 -0.000014644 0.000007308 -0.000019041 14 1 -0.000014641 -0.000007306 -0.000019046 15 6 0.000024487 -0.000000019 -0.000003585 16 6 0.000043708 0.000164928 -0.000032640 17 6 0.000043712 -0.000164949 -0.000032673 18 1 -0.000027552 0.000000015 -0.000056216 19 1 0.000001663 0.000025180 0.000025603 20 1 0.000001656 -0.000025193 0.000025592 21 1 0.000043958 -0.000000004 -0.000007433 22 8 -0.000064202 0.000090993 0.000070567 23 8 -0.000064220 -0.000090966 0.000070501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164949 RMS 0.000049833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110195 RMS 0.000021039 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.93D-06 DEPred=-1.51D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1127D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06536 0.06888 Eigenvalues --- 0.07494 0.07567 0.07741 0.07921 0.08389 Eigenvalues --- 0.08445 0.08791 0.09269 0.10145 0.10572 Eigenvalues --- 0.11747 0.12150 0.12699 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21797 0.24125 0.24231 Eigenvalues --- 0.25538 0.25943 0.27386 0.28070 0.28667 Eigenvalues --- 0.30316 0.32830 0.32905 0.33014 0.33151 Eigenvalues --- 0.33195 0.33210 0.33381 0.33383 0.33891 Eigenvalues --- 0.34231 0.35729 0.35945 0.36215 0.37021 Eigenvalues --- 0.39111 0.39615 0.52329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53678249D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34796 -0.40178 0.04206 0.01166 0.00010 Iteration 1 RMS(Cart)= 0.00072556 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R2 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R5 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R9 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94038 R10 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R11 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R12 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R13 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R14 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R15 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R16 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R17 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 R18 2.07266 -0.00004 -0.00005 -0.00003 -0.00009 2.07257 R19 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R20 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R21 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R22 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R23 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R24 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R25 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A3 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A4 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A5 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A6 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A7 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A8 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A9 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A10 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A11 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A12 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A13 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A14 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A15 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A16 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A17 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A18 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A19 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A20 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A21 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A22 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A23 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A24 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A25 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A26 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A27 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A28 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A29 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A30 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A31 1.92111 0.00000 0.00038 -0.00026 0.00012 1.92123 A32 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A33 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A34 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A35 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A36 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A40 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A41 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A42 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A43 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A44 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A45 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A46 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A47 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A48 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A49 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89817 A50 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D3 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D6 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D7 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D8 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D9 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D10 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D11 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D12 3.12551 0.00000 -0.00002 -0.00005 -0.00006 3.12545 D13 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D14 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D15 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D16 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D17 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D18 3.07830 0.00000 0.00003 -0.00005 -0.00003 3.07828 D19 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D20 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D21 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D22 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D23 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D24 1.04184 0.00001 0.00013 0.00001 0.00014 1.04197 D25 3.07852 0.00001 -0.00003 0.00011 0.00007 3.07860 D26 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94625 D27 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D28 1.09651 0.00000 -0.00026 0.00006 -0.00021 1.09630 D29 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D30 -1.06470 0.00001 -0.00010 0.00004 -0.00005 -1.06475 D31 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D32 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D33 1.03101 0.00001 -0.00009 0.00017 0.00008 1.03108 D34 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10976 -0.00001 0.00000 -0.00002 -0.00001 2.10975 D37 -2.10429 -0.00001 -0.00002 -0.00009 -0.00010 -2.10440 D38 -2.10976 0.00001 0.00000 0.00002 0.00001 -2.10975 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06913 0.00000 -0.00002 -0.00007 -0.00009 2.06904 D41 2.10429 0.00001 0.00002 0.00009 0.00011 2.10440 D42 -2.06913 0.00000 0.00002 0.00007 0.00009 -2.06904 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D45 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D46 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D47 -3.07830 0.00000 -0.00003 0.00005 0.00002 -3.07828 D48 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D49 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D50 1.16820 0.00000 0.00014 -0.00005 0.00009 1.16828 D51 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D52 -3.07852 -0.00001 0.00003 -0.00011 -0.00008 -3.07860 D53 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D54 3.09407 0.00001 0.00018 0.00005 0.00023 3.09430 D55 -1.09651 0.00000 0.00026 -0.00006 0.00021 -1.09630 D56 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D57 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06475 D58 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D59 3.10408 0.00000 0.00005 -0.00006 -0.00002 3.10406 D60 -1.03100 -0.00001 0.00009 -0.00017 -0.00008 -1.03108 D61 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D62 1.73462 0.00003 0.00126 0.00187 0.00313 1.73774 D63 -2.43697 0.00001 0.00159 0.00148 0.00308 -2.43389 D64 -0.37784 0.00001 0.00169 0.00129 0.00298 -0.37487 D65 -1.73462 -0.00003 -0.00126 -0.00187 -0.00313 -1.73775 D66 2.43696 -0.00001 -0.00159 -0.00148 -0.00307 2.43389 D67 0.37784 -0.00001 -0.00169 -0.00129 -0.00298 0.37487 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D70 -2.13764 0.00001 0.00036 -0.00003 0.00034 -2.13731 D71 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02511 0.00001 0.00022 0.00004 0.00026 2.02537 D74 2.13764 -0.00001 -0.00036 0.00003 -0.00034 2.13731 D75 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86239 0.00002 0.00083 0.00092 0.00175 1.86415 D78 -0.22630 0.00001 0.00098 0.00080 0.00179 -0.22452 D79 -2.30775 0.00001 0.00091 0.00082 0.00173 -2.30602 D80 -1.86239 -0.00002 -0.00084 -0.00092 -0.00176 -1.86415 D81 0.22631 -0.00001 -0.00098 -0.00081 -0.00179 0.22452 D82 2.30775 -0.00001 -0.00091 -0.00082 -0.00173 2.30602 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005606 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-3.111388D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627731 -0.669390 1.487222 2 6 0 0.627729 0.669359 1.487237 3 6 0 0.733117 1.294556 0.115666 4 6 0 2.039183 0.777999 -0.556977 5 6 0 2.039185 -0.777980 -0.556995 6 6 0 0.733121 -1.294555 0.115637 7 1 0 0.557967 -1.277789 2.384881 8 1 0 0.557963 1.277738 2.384909 9 1 0 0.714147 2.387804 0.149738 10 1 0 2.104130 1.168551 -1.580523 11 1 0 2.104133 -1.168509 -1.580549 12 1 0 0.714154 -2.387804 0.149684 13 1 0 2.903867 -1.169732 -0.012944 14 1 0 2.903863 1.169742 -0.012917 15 6 0 -2.343562 -0.000005 0.276570 16 6 0 -0.434697 -0.776895 -0.761071 17 6 0 -0.434699 0.776912 -0.761054 18 1 0 -2.247168 -0.000017 1.372082 19 1 0 -0.338961 -1.187787 -1.773758 20 1 0 -0.338964 1.187826 -1.773732 21 1 0 -3.402701 -0.000004 -0.008214 22 8 0 -1.723199 1.143826 -0.275586 23 8 0 -1.723196 -1.143823 -0.275610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 2.875045 2.486527 1.557269 0.000000 5 C 2.486527 2.875045 2.540412 1.555979 0.000000 6 C 1.511021 2.397781 2.589111 2.540412 1.557269 7 H 1.086650 2.145231 3.434672 3.882627 3.331433 8 H 2.145231 1.086650 2.276055 3.331433 3.882627 9 H 3.338078 2.179317 1.093943 2.201508 3.503910 10 H 3.868958 3.440945 2.184630 1.097449 2.200184 11 H 3.440945 3.868958 3.289911 2.200184 1.097449 12 H 2.179317 3.338078 3.682566 3.503910 2.201508 13 H 2.771576 3.288404 3.286550 2.199388 1.094137 14 H 3.288404 2.771576 2.178130 1.094137 2.199388 15 C 3.277550 3.277550 3.341816 4.528636 4.528636 16 C 2.489002 2.876680 2.534436 2.929067 2.482285 17 C 2.876681 2.489002 1.549318 2.482285 2.929067 18 H 2.954042 2.954041 3.483762 4.764387 4.764387 19 H 3.440526 3.875251 3.298682 3.316691 2.702598 20 H 3.875251 3.440526 2.174988 2.702597 3.316691 21 H 4.350723 4.350723 4.335461 5.524539 5.524539 22 O 3.452842 2.976496 2.491844 3.790584 4.234155 23 O 2.976495 3.452841 3.483140 4.234154 3.790584 6 7 8 9 10 6 C 0.000000 7 H 2.276055 0.000000 8 H 3.434672 2.555527 0.000000 9 H 3.682566 4.296141 2.500526 0.000000 10 H 3.289911 4.909137 4.257605 2.532278 0.000000 11 H 2.184630 4.257606 4.909137 4.192053 2.337060 12 H 1.093943 2.500526 4.296141 4.775608 4.192053 13 H 2.178130 3.356261 4.152478 4.180598 2.926508 14 H 3.286550 4.152478 3.356260 2.510974 1.759819 15 C 3.341816 3.807437 3.807436 3.881662 4.959464 16 C 1.549318 3.336658 3.886397 3.487798 3.301803 17 C 2.534436 3.886397 3.336658 2.178155 2.696398 18 H 3.483763 3.244572 3.244571 3.995648 5.386763 19 H 2.174988 4.255215 4.917093 4.194487 3.399759 20 H 3.298681 4.917093 4.255215 2.499745 2.450797 21 H 4.335461 4.800680 4.800680 4.761829 5.844900 22 O 3.483140 4.259815 3.507117 2.769303 4.043751 23 O 2.491844 3.507116 4.259813 4.312070 4.658143 11 12 13 14 15 11 H 0.000000 12 H 2.532278 0.000000 13 H 1.759819 2.510974 0.000000 14 H 2.926509 4.180598 2.339474 0.000000 15 C 4.959464 3.881663 5.384012 5.384012 0.000000 16 C 2.696398 2.178155 3.443839 3.936384 2.307384 17 C 3.301803 3.487798 3.936384 3.443839 2.307384 18 H 5.386763 3.995649 5.460741 5.460740 1.099744 19 H 2.450798 2.499745 3.690085 4.378860 3.103723 20 H 3.399758 4.194487 4.378859 3.690085 3.103723 21 H 5.844900 4.761829 6.414132 6.414132 1.096758 22 O 4.658142 4.312071 5.179891 4.634585 1.413533 23 O 4.043751 2.769303 4.634585 5.179891 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 2.904984 2.904983 0.000000 19 H 1.097056 2.212415 3.866311 0.000000 20 H 2.212415 1.097056 3.866311 2.375613 0.000000 21 H 3.159019 3.159019 1.800132 3.730211 3.730211 22 O 2.363282 1.424969 2.073096 3.097911 2.040217 23 O 1.424969 2.363282 2.073096 2.040217 3.097912 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632222 -0.669375 1.479901 2 6 0 0.632222 0.669374 1.479901 3 6 0 0.731374 1.294556 0.107859 4 6 0 2.034367 0.777990 -0.570709 5 6 0 2.034368 -0.777989 -0.570710 6 6 0 0.731374 -1.294556 0.107857 7 1 0 0.566538 -1.277765 2.377874 8 1 0 0.566538 1.277762 2.377875 9 1 0 0.712560 2.387804 0.142005 10 1 0 2.094661 1.168531 -1.594544 11 1 0 2.094661 -1.168529 -1.594545 12 1 0 0.712561 -2.387804 0.142002 13 1 0 2.901513 -1.169737 -0.030592 14 1 0 2.901513 1.169737 -0.030590 15 6 0 -2.344543 0.000000 0.282762 16 6 0 -0.440417 -0.776904 -0.763538 17 6 0 -0.440417 0.776904 -0.763537 18 1 0 -2.243170 0.000000 1.377824 19 1 0 -0.349286 -1.187806 -1.776645 20 1 0 -0.349286 1.187807 -1.776645 21 1 0 -3.404966 0.000000 0.002795 22 8 0 -1.726696 1.143825 -0.272221 23 8 0 -1.726696 -1.143825 -0.272220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406861 1.1622975 1.0592410 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066106731 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_product_endo_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585709602 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 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 -0.000001415 0.000043773 0.000021316 2 6 -0.000001427 -0.000043773 0.000021320 3 6 -0.000002107 0.000024199 -0.000058765 4 6 0.000011655 0.000031748 0.000011116 5 6 0.000011654 -0.000031747 0.000011107 6 6 -0.000002115 -0.000024192 -0.000058761 7 1 -0.000001153 -0.000010995 0.000005535 8 1 -0.000001153 0.000010995 0.000005534 9 1 -0.000002366 -0.000015243 0.000005302 10 1 -0.000003078 -0.000002703 0.000004404 11 1 -0.000003077 0.000002702 0.000004405 12 1 -0.000002365 0.000015241 0.000005301 13 1 -0.000009780 0.000003286 -0.000003650 14 1 -0.000009779 -0.000003286 -0.000003652 15 6 0.000004421 -0.000000005 -0.000061559 16 6 0.000055732 0.000082373 -0.000014504 17 6 0.000055735 -0.000082374 -0.000014516 18 1 -0.000010291 0.000000002 -0.000002762 19 1 0.000008487 0.000007019 0.000005090 20 1 0.000008487 -0.000007023 0.000005087 21 1 -0.000015837 -0.000000005 0.000024752 22 8 -0.000045108 -0.000011820 0.000043958 23 8 -0.000045120 0.000011829 0.000043942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082374 RMS 0.000026923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067054 RMS 0.000011628 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.02D-07 DEPred=-3.11D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.86D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04474 0.04595 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05544 0.06536 0.06883 Eigenvalues --- 0.07567 0.07568 0.07741 0.07956 0.08392 Eigenvalues --- 0.08445 0.08785 0.09658 0.10147 0.10440 Eigenvalues --- 0.11750 0.12153 0.12470 0.14624 0.16000 Eigenvalues --- 0.16845 0.18528 0.20215 0.24231 0.24794 Eigenvalues --- 0.25538 0.25840 0.27423 0.28070 0.28583 Eigenvalues --- 0.30140 0.32887 0.32905 0.33014 0.33188 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33894 Eigenvalues --- 0.34491 0.35086 0.35953 0.36215 0.36339 Eigenvalues --- 0.39116 0.39443 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.20050760D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13205 -0.03211 -0.19065 0.08480 0.00590 Iteration 1 RMS(Cart)= 0.00014799 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R2 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R5 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R6 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R7 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R10 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R11 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R12 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R13 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R14 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R15 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R16 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R17 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 R18 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R19 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R22 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R23 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R24 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R25 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A3 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A4 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A5 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A6 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A7 1.88949 0.00000 0.00000 0.00001 0.00000 1.88949 A8 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A9 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A10 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A11 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A12 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A13 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A14 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A15 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A16 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A17 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A18 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A19 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A20 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A21 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A22 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A23 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A24 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A25 1.88949 0.00000 0.00000 0.00001 0.00000 1.88949 A26 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A27 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A28 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A29 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A30 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A31 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A32 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A33 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A34 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A35 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A36 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A41 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A43 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A44 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A45 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A46 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A47 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A49 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A50 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D3 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D6 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D7 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D8 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D9 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D10 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D11 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D12 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D13 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D14 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D15 -0.01529 0.00000 0.00005 -0.00009 -0.00004 -0.01533 D16 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D17 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D18 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D19 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D20 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D21 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D22 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D23 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D24 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D25 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D26 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D27 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D28 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D29 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D30 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D31 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D32 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D33 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D34 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D37 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D38 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D41 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D42 -2.06904 0.00000 0.00001 -0.00003 -0.00003 -2.06907 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D45 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D46 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D47 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D48 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D49 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D50 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D51 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D52 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D53 0.94625 0.00000 0.00005 0.00000 0.00005 0.94630 D54 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D55 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D56 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D57 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06475 D58 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D59 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D60 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D61 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D62 1.73774 0.00000 0.00031 0.00028 0.00059 1.73834 D63 -2.43389 -0.00001 0.00036 0.00008 0.00044 -2.43345 D64 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 D65 -1.73775 0.00000 -0.00031 -0.00028 -0.00059 -1.73834 D66 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D67 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D70 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D71 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D74 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D75 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86415 0.00001 0.00031 0.00014 0.00046 1.86461 D78 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D79 -2.30602 0.00001 0.00030 0.00010 0.00040 -2.30562 D80 -1.86415 -0.00001 -0.00031 -0.00014 -0.00046 -1.86461 D81 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D82 2.30602 -0.00001 -0.00030 -0.00010 -0.00040 2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001223 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.011077D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.511 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.556 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0941 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5573 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0941 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0997 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,22) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0472 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0472 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2597 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.5825 -DE/DX = 0.0 ! ! A9 A(2,3,17) 108.8346 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.069 -DE/DX = 0.0 ! ! A11 A(4,3,17) 106.0766 -DE/DX = 0.0 ! ! A12 A(9,3,17) 109.7826 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3728 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5384 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.2239 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.8463 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.98 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.8328 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3728 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.8463 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.98 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.5384 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.2239 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.8328 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2597 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.5825 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.8346 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.069 -DE/DX = 0.0 ! ! A29 A(5,6,16) 106.0766 -DE/DX = 0.0 ! ! A30 A(12,6,16) 109.7826 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5276 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5276 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8075 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8076 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(6,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(6,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(6,16,23) 113.7507 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2743 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(3,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(3,17,22) 113.7507 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9214 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2743 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7574 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7574 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9498 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9498 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.749 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.0752 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -57.1264 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -122.2998 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.8761 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 122.8248 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.749 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.0752 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 57.1264 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 122.2998 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.8761 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) -122.8248 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 176.3723 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -66.9376 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 178.7878 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -59.5406 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 57.1495 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -61.971 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) 59.7006 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) 176.3907 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -54.2163 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -177.2901 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 62.8136 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) 62.0681 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) -61.0057 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 179.098 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) -177.8495 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 59.0767 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -60.8196 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.8797 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.5731 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.8797 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 118.5473 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.573 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -118.5473 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7007 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -178.7878 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 61.971 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -176.3722 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 59.5406 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -59.7005 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 66.9376 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -57.1495 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) -176.3907 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) 54.2164 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 177.2902 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -62.8136 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) -62.068 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) 61.0058 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -179.098 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) 177.8496 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -59.0767 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 60.8196 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 99.5655 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -139.4517 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -21.4783 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -99.5655 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 139.4516 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 21.4783 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) 0.0 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 121.4961 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) -122.4587 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -121.4961 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 116.0452 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 122.4586 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -116.0453 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) 106.8078 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -12.8638 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -132.1254 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -106.8078 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 12.8638 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 132.1255 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627731 -0.669390 1.487222 2 6 0 0.627729 0.669359 1.487237 3 6 0 0.733117 1.294556 0.115666 4 6 0 2.039183 0.777999 -0.556977 5 6 0 2.039185 -0.777980 -0.556995 6 6 0 0.733121 -1.294555 0.115637 7 1 0 0.557967 -1.277789 2.384881 8 1 0 0.557963 1.277738 2.384909 9 1 0 0.714147 2.387804 0.149738 10 1 0 2.104130 1.168551 -1.580523 11 1 0 2.104133 -1.168509 -1.580549 12 1 0 0.714154 -2.387804 0.149684 13 1 0 2.903867 -1.169732 -0.012944 14 1 0 2.903863 1.169742 -0.012917 15 6 0 -2.343562 -0.000005 0.276570 16 6 0 -0.434697 -0.776895 -0.761071 17 6 0 -0.434699 0.776912 -0.761054 18 1 0 -2.247168 -0.000017 1.372082 19 1 0 -0.338961 -1.187787 -1.773758 20 1 0 -0.338964 1.187826 -1.773732 21 1 0 -3.402701 -0.000004 -0.008214 22 8 0 -1.723199 1.143826 -0.275586 23 8 0 -1.723196 -1.143823 -0.275610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 2.875045 2.486527 1.557269 0.000000 5 C 2.486527 2.875045 2.540412 1.555979 0.000000 6 C 1.511021 2.397781 2.589111 2.540412 1.557269 7 H 1.086650 2.145231 3.434672 3.882627 3.331433 8 H 2.145231 1.086650 2.276055 3.331433 3.882627 9 H 3.338078 2.179317 1.093943 2.201508 3.503910 10 H 3.868958 3.440945 2.184630 1.097449 2.200184 11 H 3.440945 3.868958 3.289911 2.200184 1.097449 12 H 2.179317 3.338078 3.682566 3.503910 2.201508 13 H 2.771576 3.288404 3.286550 2.199388 1.094137 14 H 3.288404 2.771576 2.178130 1.094137 2.199388 15 C 3.277550 3.277550 3.341816 4.528636 4.528636 16 C 2.489002 2.876680 2.534436 2.929067 2.482285 17 C 2.876681 2.489002 1.549318 2.482285 2.929067 18 H 2.954042 2.954041 3.483762 4.764387 4.764387 19 H 3.440526 3.875251 3.298682 3.316691 2.702598 20 H 3.875251 3.440526 2.174988 2.702597 3.316691 21 H 4.350723 4.350723 4.335461 5.524539 5.524539 22 O 3.452842 2.976496 2.491844 3.790584 4.234155 23 O 2.976495 3.452841 3.483140 4.234154 3.790584 6 7 8 9 10 6 C 0.000000 7 H 2.276055 0.000000 8 H 3.434672 2.555527 0.000000 9 H 3.682566 4.296141 2.500526 0.000000 10 H 3.289911 4.909137 4.257605 2.532278 0.000000 11 H 2.184630 4.257606 4.909137 4.192053 2.337060 12 H 1.093943 2.500526 4.296141 4.775608 4.192053 13 H 2.178130 3.356261 4.152478 4.180598 2.926508 14 H 3.286550 4.152478 3.356260 2.510974 1.759819 15 C 3.341816 3.807437 3.807436 3.881662 4.959464 16 C 1.549318 3.336658 3.886397 3.487798 3.301803 17 C 2.534436 3.886397 3.336658 2.178155 2.696398 18 H 3.483763 3.244572 3.244571 3.995648 5.386763 19 H 2.174988 4.255215 4.917093 4.194487 3.399759 20 H 3.298681 4.917093 4.255215 2.499745 2.450797 21 H 4.335461 4.800680 4.800680 4.761829 5.844900 22 O 3.483140 4.259815 3.507117 2.769303 4.043751 23 O 2.491844 3.507116 4.259813 4.312070 4.658143 11 12 13 14 15 11 H 0.000000 12 H 2.532278 0.000000 13 H 1.759819 2.510974 0.000000 14 H 2.926509 4.180598 2.339474 0.000000 15 C 4.959464 3.881663 5.384012 5.384012 0.000000 16 C 2.696398 2.178155 3.443839 3.936384 2.307384 17 C 3.301803 3.487798 3.936384 3.443839 2.307384 18 H 5.386763 3.995649 5.460741 5.460740 1.099744 19 H 2.450798 2.499745 3.690085 4.378860 3.103723 20 H 3.399758 4.194487 4.378859 3.690085 3.103723 21 H 5.844900 4.761829 6.414132 6.414132 1.096758 22 O 4.658142 4.312071 5.179891 4.634585 1.413533 23 O 4.043751 2.769303 4.634585 5.179891 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 2.904984 2.904983 0.000000 19 H 1.097056 2.212415 3.866311 0.000000 20 H 2.212415 1.097056 3.866311 2.375613 0.000000 21 H 3.159019 3.159019 1.800132 3.730211 3.730211 22 O 2.363282 1.424969 2.073096 3.097911 2.040217 23 O 1.424969 2.363282 2.073096 2.040217 3.097912 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632222 -0.669375 1.479901 2 6 0 0.632222 0.669374 1.479901 3 6 0 0.731374 1.294556 0.107859 4 6 0 2.034367 0.777990 -0.570709 5 6 0 2.034368 -0.777989 -0.570710 6 6 0 0.731374 -1.294556 0.107857 7 1 0 0.566538 -1.277765 2.377874 8 1 0 0.566538 1.277762 2.377875 9 1 0 0.712560 2.387804 0.142005 10 1 0 2.094661 1.168531 -1.594544 11 1 0 2.094661 -1.168529 -1.594545 12 1 0 0.712561 -2.387804 0.142002 13 1 0 2.901513 -1.169737 -0.030592 14 1 0 2.901513 1.169737 -0.030590 15 6 0 -2.344543 0.000000 0.282762 16 6 0 -0.440417 -0.776904 -0.763538 17 6 0 -0.440417 0.776904 -0.763537 18 1 0 -2.243170 0.000000 1.377824 19 1 0 -0.349286 -1.187806 -1.776645 20 1 0 -0.349286 1.187807 -1.776645 21 1 0 -3.404966 0.000000 0.002795 22 8 0 -1.726696 1.143825 -0.272221 23 8 0 -1.726696 -1.143825 -0.272220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406861 1.1622975 1.0592410 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.664726 -0.045469 -0.030771 -0.029883 0.360505 2 C 0.664726 4.941697 0.360505 -0.029883 -0.030771 -0.045469 3 C -0.045469 0.360505 5.082385 0.327552 -0.043913 0.008008 4 C -0.030771 -0.029883 0.327552 5.111681 0.351543 -0.043913 5 C -0.029883 -0.030771 -0.043913 0.351543 5.111681 0.327552 6 C 0.360505 -0.045469 0.008008 -0.043913 0.327552 5.082385 7 H 0.367828 -0.047095 0.005446 -0.000116 0.003026 -0.042708 8 H -0.047095 0.367828 -0.042708 0.003026 -0.000116 0.005446 9 H 0.006232 -0.036686 0.369219 -0.036562 0.005288 0.000148 10 H 0.000968 0.005205 -0.036319 0.360620 -0.032473 0.001133 11 H 0.005205 0.000968 0.001133 -0.032473 0.360620 -0.036319 12 H -0.036686 0.006232 0.000148 0.005288 -0.036562 0.369219 13 H -0.004543 0.002201 0.001518 -0.030269 0.367222 -0.025572 14 H 0.002201 -0.004543 -0.025572 0.367222 -0.030269 0.001518 15 C 0.001171 0.001171 0.000408 -0.000047 -0.000047 0.000408 16 C -0.026687 -0.028431 -0.048107 -0.016249 -0.033795 0.343218 17 C -0.028431 -0.026687 0.343218 -0.033795 -0.016249 -0.048107 18 H 0.001422 0.001422 0.002649 -0.000086 -0.000086 0.002649 19 H 0.005960 0.000872 0.002838 0.000491 0.000160 -0.064674 20 H 0.000872 0.005960 -0.064674 0.000160 0.000491 0.002838 21 H 0.000368 0.000368 -0.000444 0.000014 0.000014 -0.000444 22 O -0.000935 0.005344 -0.049861 0.002811 0.000215 0.000024 23 O 0.005344 -0.000935 0.000024 0.000215 0.002811 -0.049861 7 8 9 10 11 12 1 C 0.367828 -0.047095 0.006232 0.000968 0.005205 -0.036686 2 C -0.047095 0.367828 -0.036686 0.005205 0.000968 0.006232 3 C 0.005446 -0.042708 0.369219 -0.036319 0.001133 0.000148 4 C -0.000116 0.003026 -0.036562 0.360620 -0.032473 0.005288 5 C 0.003026 -0.000116 0.005288 -0.032473 0.360620 -0.036562 6 C -0.042708 0.005446 0.000148 0.001133 -0.036319 0.369219 7 H 0.592201 -0.006758 -0.000137 0.000018 -0.000170 -0.005661 8 H -0.006758 0.592201 -0.005661 -0.000170 0.000018 -0.000137 9 H -0.000137 -0.005661 0.606830 -0.001858 -0.000157 0.000001 10 H 0.000018 -0.000170 -0.001858 0.605967 -0.008683 -0.000157 11 H -0.000170 0.000018 -0.000157 -0.008683 0.605967 -0.001858 12 H -0.005661 -0.000137 0.000001 -0.000157 -0.001858 0.606830 13 H 0.000506 -0.000009 -0.000133 0.004279 -0.036783 -0.002562 14 H -0.000009 0.000506 -0.002562 -0.036783 0.004279 -0.000133 15 C -0.000082 -0.000082 -0.000365 -0.000008 -0.000008 -0.000365 16 C 0.002309 0.000063 0.005480 0.001435 -0.005205 -0.037270 17 C 0.000063 0.002309 -0.037270 -0.005205 0.001435 0.005480 18 H 0.000313 0.000313 0.000090 -0.000003 -0.000003 0.000090 19 H -0.000173 0.000019 -0.000193 -0.000441 0.006535 -0.003932 20 H 0.000019 -0.000173 -0.003932 0.006535 -0.000441 -0.000193 21 H -0.000003 -0.000003 -0.000004 0.000000 0.000000 -0.000004 22 O -0.000027 0.000132 0.000432 0.000069 0.000001 -0.000065 23 O 0.000132 -0.000027 -0.000065 0.000001 0.000069 0.000432 13 14 15 16 17 18 1 C -0.004543 0.002201 0.001171 -0.026687 -0.028431 0.001422 2 C 0.002201 -0.004543 0.001171 -0.028431 -0.026687 0.001422 3 C 0.001518 -0.025572 0.000408 -0.048107 0.343218 0.002649 4 C -0.030269 0.367222 -0.000047 -0.016249 -0.033795 -0.000086 5 C 0.367222 -0.030269 -0.000047 -0.033795 -0.016249 -0.000086 6 C -0.025572 0.001518 0.000408 0.343218 -0.048107 0.002649 7 H 0.000506 -0.000009 -0.000082 0.002309 0.000063 0.000313 8 H -0.000009 0.000506 -0.000082 0.000063 0.002309 0.000313 9 H -0.000133 -0.002562 -0.000365 0.005480 -0.037270 0.000090 10 H 0.004279 -0.036783 -0.000008 0.001435 -0.005205 -0.000003 11 H -0.036783 0.004279 -0.000008 -0.005205 0.001435 -0.000003 12 H -0.002562 -0.000133 -0.000365 -0.037270 0.005480 0.000090 13 H 0.583397 -0.009863 0.000002 0.003783 0.000220 0.000001 14 H -0.009863 0.583397 0.000002 0.000220 0.003783 0.000001 15 C 0.000002 0.000002 4.639607 -0.059602 -0.059602 0.358832 16 C 0.003783 0.000220 -0.059602 4.892630 0.331143 0.001235 17 C 0.000220 0.003783 -0.059602 0.331143 4.892630 0.001235 18 H 0.000001 0.000001 0.358832 0.001235 0.001235 0.673620 19 H -0.000230 0.000020 0.006309 0.365726 -0.034798 -0.000527 20 H 0.000020 -0.000230 0.006309 -0.034798 0.365726 -0.000527 21 H 0.000000 0.000000 0.364983 0.003252 0.003252 -0.069857 22 O 0.000001 -0.000061 0.264797 -0.036361 0.246287 -0.049626 23 O -0.000061 0.000001 0.264797 0.246287 -0.036361 -0.049626 19 20 21 22 23 1 C 0.005960 0.000872 0.000368 -0.000935 0.005344 2 C 0.000872 0.005960 0.000368 0.005344 -0.000935 3 C 0.002838 -0.064674 -0.000444 -0.049861 0.000024 4 C 0.000491 0.000160 0.000014 0.002811 0.000215 5 C 0.000160 0.000491 0.000014 0.000215 0.002811 6 C -0.064674 0.002838 -0.000444 0.000024 -0.049861 7 H -0.000173 0.000019 -0.000003 -0.000027 0.000132 8 H 0.000019 -0.000173 -0.000003 0.000132 -0.000027 9 H -0.000193 -0.003932 -0.000004 0.000432 -0.000065 10 H -0.000441 0.006535 0.000000 0.000069 0.000001 11 H 0.006535 -0.000441 0.000000 0.000001 0.000069 12 H -0.003932 -0.000193 -0.000004 -0.000065 0.000432 13 H -0.000230 0.000020 0.000000 0.000001 -0.000061 14 H 0.000020 -0.000230 0.000000 -0.000061 0.000001 15 C 0.006309 0.006309 0.364983 0.264797 0.264797 16 C 0.365726 -0.034798 0.003252 -0.036361 0.246287 17 C -0.034798 0.365726 0.003252 0.246287 -0.036361 18 H -0.000527 -0.000527 -0.069857 -0.049626 -0.049626 19 H 0.627300 -0.005568 0.000260 0.002296 -0.041649 20 H -0.005568 0.627299 0.000260 -0.041649 0.002296 21 H 0.000260 0.000260 0.627350 -0.034084 -0.034084 22 O 0.002296 -0.041649 -0.034084 8.247638 -0.048662 23 O -0.041649 0.002296 -0.034084 -0.048662 8.247638 Mulliken charges: 1 1 C -0.113998 2 C -0.113998 3 C -0.147984 4 C -0.276459 5 C -0.276459 6 C -0.147984 7 H 0.131078 8 H 0.131078 9 H 0.131865 10 H 0.135870 11 H 0.135870 12 H 0.131865 13 H 0.146875 14 H 0.146875 15 C 0.211411 16 C 0.129724 17 C 0.129724 18 H 0.126467 19 H 0.133402 20 H 0.133402 21 H 0.138806 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017080 3 C -0.016118 4 C 0.006286 5 C 0.006286 6 C -0.016118 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7019 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= -5.4141 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3191 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066106731D+02 E-N=-2.515053750461D+03 KE= 4.960199762985D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d)|C9H12O2|EJR15|12-D ec-2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine||exercise2_product_endo_b3lyp||0,1|C,0.6277310384,-0. 6693895127,1.4872221497|C,0.6277291196,0.6693592952,1.4872370396|C,0.7 331170124,1.2945559842,0.115665725|C,2.0391827961,0.7779993646,-0.5569 772615|C,2.0391849178,-0.7779800893,-0.5569947251|C,0.7331206891,-1.29 45553769,0.1156369101|H,0.5579668888,-1.2777886366,2.3848807914|H,0.55 79632332,1.2777382391,2.3849092256|H,0.7141471792,2.3878036965,0.14973 76175|H,2.104129708,1.1685511095,-1.5805228106|H,2.1041326342,-1.16850 86598,-1.5805490685|H,0.7141539392,-2.3878038983,0.1496844965|H,2.9038 667785,-1.169732233,-0.0129439461|H,2.9038634379,1.1697416397,-0.01291 74412|C,-2.3435619159,-0.0000053011,0.2765701841|C,-0.4346972755,-0.77 68953695,-0.7610706308|C,-0.4346992893,0.7769121893,-0.761053612|H,-2. 2471680445,-0.0000168096,1.3720817067|H,-0.3389614709,-1.1877868908,-1 .7737580102|H,-0.3389640186,1.1878261783,-1.7737319178|H,-3.4027011499 ,-0.0000037252,-0.0082144969|O,-1.7231992409,1.1438261401,-0.275585865 3|O,-1.7231959668,-1.1438233275,-0.2756100604||Version=EM64W-G09RevD.0 1|State=1-A|HF=-500.5857096|RMSD=4.118e-009|RMSF=2.692e-005|Dipole=0.6 590059,0.0000006,0.0376778|Quadrupole=-0.6949745,-1.3340665,2.0290409, 0.0000166,-1.4612903,-0.0000373|PG=C01 [X(C9H12O2)]||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 6 minutes 48.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 16:36:51 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_product_endo_opt_b3lyp.chk" ---------------------------- exercise2_product_endo_b3lyp ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6277310384,-0.6693895127,1.4872221497 C,0,0.6277291196,0.6693592952,1.4872370396 C,0,0.7331170124,1.2945559842,0.115665725 C,0,2.0391827961,0.7779993646,-0.5569772615 C,0,2.0391849178,-0.7779800893,-0.5569947251 C,0,0.7331206891,-1.2945553769,0.1156369101 H,0,0.5579668888,-1.2777886366,2.3848807914 H,0,0.5579632332,1.2777382391,2.3849092256 H,0,0.7141471792,2.3878036965,0.1497376175 H,0,2.104129708,1.1685511095,-1.5805228106 H,0,2.1041326342,-1.1685086598,-1.5805490685 H,0,0.7141539392,-2.3878038983,0.1496844965 H,0,2.9038667785,-1.169732233,-0.0129439461 H,0,2.9038634379,1.1697416397,-0.0129174412 C,0,-2.3435619159,-0.0000053011,0.2765701841 C,0,-0.4346972755,-0.7768953695,-0.7610706308 C,0,-0.4346992893,0.7769121893,-0.761053612 H,0,-2.2471680445,-0.0000168096,1.3720817067 H,0,-0.3389614709,-1.1877868908,-1.7737580102 H,0,-0.3389640186,1.1878261783,-1.7737319178 H,0,-3.4027011499,-0.0000037252,-0.0082144969 O,0,-1.7231992409,1.1438261401,-0.2755858653 O,0,-1.7231959668,-1.1438233275,-0.2756100604 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.511 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0939 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.556 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0974 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0941 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5573 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.5493 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0997 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5538 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0971 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.425 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4405 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.0472 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.5123 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4405 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.0472 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.5123 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.2597 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.5825 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 108.8346 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 111.069 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 106.0766 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 109.7826 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.3728 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.5384 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.2239 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.8463 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.98 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.8328 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.3728 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.8463 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.98 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.5384 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.2239 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.8328 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.2597 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.5825 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 108.8346 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.069 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 106.0766 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 109.7826 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0784 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.5276 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.5276 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.8075 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.8076 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.0348 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 113.7507 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9214 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 109.5188 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 109.3555 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 113.7507 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9965 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9214 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.2743 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.7574 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.7574 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9498 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9498 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 57.749 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.0752 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -57.1264 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -122.2998 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.8761 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 122.8248 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -57.749 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.0752 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) 57.1264 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 122.2998 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.8761 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) -122.8248 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 54.7007 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 176.3723 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -66.9376 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 178.7878 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -59.5406 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 57.1495 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) -61.971 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) 59.7006 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) 176.3907 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -54.2163 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -177.2901 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 62.8136 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) 62.0681 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) -61.0057 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 179.098 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -177.8495 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 59.0767 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -60.8196 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.8797 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.5731 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.8797 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 118.5473 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.573 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -118.5473 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -54.7007 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -178.7878 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 61.971 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -176.3722 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 59.5406 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) -59.7005 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 66.9376 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -57.1495 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) -176.3907 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) 54.2164 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) 177.2902 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) -62.8136 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) -62.068 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) 61.0058 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) -179.098 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,17) 177.8496 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) -59.0767 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) 60.8196 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 99.5655 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -139.4517 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -21.4783 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -99.5655 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 139.4516 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 21.4783 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) 0.0 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) 121.4961 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,22) -122.4587 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -121.4961 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 116.0452 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) 122.4586 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -116.0453 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0 calculate D2E/DX2 analytically ! ! D77 D(6,16,23,15) 106.8078 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -12.8638 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -132.1254 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) -106.8078 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 12.8638 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 132.1255 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 0.627731 -0.669390 1.487222 2 6 0 0.627729 0.669359 1.487237 3 6 0 0.733117 1.294556 0.115666 4 6 0 2.039183 0.777999 -0.556977 5 6 0 2.039185 -0.777980 -0.556995 6 6 0 0.733121 -1.294555 0.115637 7 1 0 0.557967 -1.277789 2.384881 8 1 0 0.557963 1.277738 2.384909 9 1 0 0.714147 2.387804 0.149738 10 1 0 2.104130 1.168551 -1.580523 11 1 0 2.104133 -1.168509 -1.580549 12 1 0 0.714154 -2.387804 0.149684 13 1 0 2.903867 -1.169732 -0.012944 14 1 0 2.903863 1.169742 -0.012917 15 6 0 -2.343562 -0.000005 0.276570 16 6 0 -0.434697 -0.776895 -0.761071 17 6 0 -0.434699 0.776912 -0.761054 18 1 0 -2.247168 -0.000017 1.372082 19 1 0 -0.338961 -1.187787 -1.773758 20 1 0 -0.338964 1.187826 -1.773732 21 1 0 -3.402701 -0.000004 -0.008214 22 8 0 -1.723199 1.143826 -0.275586 23 8 0 -1.723196 -1.143823 -0.275610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 2.875045 2.486527 1.557269 0.000000 5 C 2.486527 2.875045 2.540412 1.555979 0.000000 6 C 1.511021 2.397781 2.589111 2.540412 1.557269 7 H 1.086650 2.145231 3.434672 3.882627 3.331433 8 H 2.145231 1.086650 2.276055 3.331433 3.882627 9 H 3.338078 2.179317 1.093943 2.201508 3.503910 10 H 3.868958 3.440945 2.184630 1.097449 2.200184 11 H 3.440945 3.868958 3.289911 2.200184 1.097449 12 H 2.179317 3.338078 3.682566 3.503910 2.201508 13 H 2.771576 3.288404 3.286550 2.199388 1.094137 14 H 3.288404 2.771576 2.178130 1.094137 2.199388 15 C 3.277550 3.277550 3.341816 4.528636 4.528636 16 C 2.489002 2.876680 2.534436 2.929067 2.482285 17 C 2.876681 2.489002 1.549318 2.482285 2.929067 18 H 2.954042 2.954041 3.483762 4.764387 4.764387 19 H 3.440526 3.875251 3.298682 3.316691 2.702598 20 H 3.875251 3.440526 2.174988 2.702597 3.316691 21 H 4.350723 4.350723 4.335461 5.524539 5.524539 22 O 3.452842 2.976496 2.491844 3.790584 4.234155 23 O 2.976495 3.452841 3.483140 4.234154 3.790584 6 7 8 9 10 6 C 0.000000 7 H 2.276055 0.000000 8 H 3.434672 2.555527 0.000000 9 H 3.682566 4.296141 2.500526 0.000000 10 H 3.289911 4.909137 4.257605 2.532278 0.000000 11 H 2.184630 4.257606 4.909137 4.192053 2.337060 12 H 1.093943 2.500526 4.296141 4.775608 4.192053 13 H 2.178130 3.356261 4.152478 4.180598 2.926508 14 H 3.286550 4.152478 3.356260 2.510974 1.759819 15 C 3.341816 3.807437 3.807436 3.881662 4.959464 16 C 1.549318 3.336658 3.886397 3.487798 3.301803 17 C 2.534436 3.886397 3.336658 2.178155 2.696398 18 H 3.483763 3.244572 3.244571 3.995648 5.386763 19 H 2.174988 4.255215 4.917093 4.194487 3.399759 20 H 3.298681 4.917093 4.255215 2.499745 2.450797 21 H 4.335461 4.800680 4.800680 4.761829 5.844900 22 O 3.483140 4.259815 3.507117 2.769303 4.043751 23 O 2.491844 3.507116 4.259813 4.312070 4.658143 11 12 13 14 15 11 H 0.000000 12 H 2.532278 0.000000 13 H 1.759819 2.510974 0.000000 14 H 2.926509 4.180598 2.339474 0.000000 15 C 4.959464 3.881663 5.384012 5.384012 0.000000 16 C 2.696398 2.178155 3.443839 3.936384 2.307384 17 C 3.301803 3.487798 3.936384 3.443839 2.307384 18 H 5.386763 3.995649 5.460741 5.460740 1.099744 19 H 2.450798 2.499745 3.690085 4.378860 3.103723 20 H 3.399758 4.194487 4.378859 3.690085 3.103723 21 H 5.844900 4.761829 6.414132 6.414132 1.096758 22 O 4.658142 4.312071 5.179891 4.634585 1.413533 23 O 4.043751 2.769303 4.634585 5.179891 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553808 0.000000 18 H 2.904984 2.904983 0.000000 19 H 1.097056 2.212415 3.866311 0.000000 20 H 2.212415 1.097056 3.866311 2.375613 0.000000 21 H 3.159019 3.159019 1.800132 3.730211 3.730211 22 O 2.363282 1.424969 2.073096 3.097911 2.040217 23 O 1.424969 2.363282 2.073096 2.040217 3.097912 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287649 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632222 -0.669375 1.479901 2 6 0 0.632222 0.669374 1.479901 3 6 0 0.731374 1.294556 0.107859 4 6 0 2.034367 0.777990 -0.570709 5 6 0 2.034368 -0.777989 -0.570710 6 6 0 0.731374 -1.294556 0.107857 7 1 0 0.566538 -1.277765 2.377874 8 1 0 0.566538 1.277762 2.377875 9 1 0 0.712560 2.387804 0.142005 10 1 0 2.094661 1.168531 -1.594544 11 1 0 2.094661 -1.168529 -1.594545 12 1 0 0.712561 -2.387804 0.142002 13 1 0 2.901513 -1.169737 -0.030592 14 1 0 2.901513 1.169737 -0.030590 15 6 0 -2.344543 0.000000 0.282762 16 6 0 -0.440417 -0.776904 -0.763538 17 6 0 -0.440417 0.776904 -0.763537 18 1 0 -2.243170 0.000000 1.377824 19 1 0 -0.349286 -1.187806 -1.776645 20 1 0 -0.349286 1.187807 -1.776645 21 1 0 -3.404966 0.000000 0.002795 22 8 0 -1.726696 1.143825 -0.272221 23 8 0 -1.726696 -1.143825 -0.272220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406861 1.1622975 1.0592410 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066106731 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_product_endo_opt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.47D-13 8.58D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.91D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941698 0.664726 -0.045469 -0.030771 -0.029883 0.360505 2 C 0.664726 4.941698 0.360505 -0.029883 -0.030771 -0.045469 3 C -0.045469 0.360505 5.082384 0.327552 -0.043913 0.008008 4 C -0.030771 -0.029883 0.327552 5.111681 0.351543 -0.043913 5 C -0.029883 -0.030771 -0.043913 0.351543 5.111681 0.327552 6 C 0.360505 -0.045469 0.008008 -0.043913 0.327552 5.082384 7 H 0.367828 -0.047095 0.005446 -0.000116 0.003026 -0.042708 8 H -0.047095 0.367828 -0.042708 0.003026 -0.000116 0.005446 9 H 0.006232 -0.036686 0.369219 -0.036562 0.005288 0.000148 10 H 0.000968 0.005205 -0.036319 0.360620 -0.032473 0.001133 11 H 0.005205 0.000968 0.001133 -0.032473 0.360620 -0.036319 12 H -0.036686 0.006232 0.000148 0.005288 -0.036562 0.369219 13 H -0.004543 0.002201 0.001518 -0.030269 0.367222 -0.025572 14 H 0.002201 -0.004543 -0.025572 0.367222 -0.030269 0.001518 15 C 0.001171 0.001171 0.000408 -0.000047 -0.000047 0.000408 16 C -0.026687 -0.028431 -0.048107 -0.016249 -0.033795 0.343218 17 C -0.028431 -0.026687 0.343218 -0.033795 -0.016249 -0.048107 18 H 0.001422 0.001422 0.002649 -0.000086 -0.000086 0.002649 19 H 0.005960 0.000872 0.002838 0.000491 0.000160 -0.064674 20 H 0.000872 0.005960 -0.064674 0.000160 0.000491 0.002838 21 H 0.000368 0.000368 -0.000444 0.000014 0.000014 -0.000444 22 O -0.000935 0.005344 -0.049861 0.002811 0.000215 0.000024 23 O 0.005344 -0.000935 0.000024 0.000215 0.002811 -0.049861 7 8 9 10 11 12 1 C 0.367828 -0.047095 0.006232 0.000968 0.005205 -0.036686 2 C -0.047095 0.367828 -0.036686 0.005205 0.000968 0.006232 3 C 0.005446 -0.042708 0.369219 -0.036319 0.001133 0.000148 4 C -0.000116 0.003026 -0.036562 0.360620 -0.032473 0.005288 5 C 0.003026 -0.000116 0.005288 -0.032473 0.360620 -0.036562 6 C -0.042708 0.005446 0.000148 0.001133 -0.036319 0.369219 7 H 0.592201 -0.006758 -0.000137 0.000018 -0.000170 -0.005661 8 H -0.006758 0.592201 -0.005661 -0.000170 0.000018 -0.000137 9 H -0.000137 -0.005661 0.606830 -0.001858 -0.000157 0.000001 10 H 0.000018 -0.000170 -0.001858 0.605967 -0.008683 -0.000157 11 H -0.000170 0.000018 -0.000157 -0.008683 0.605967 -0.001858 12 H -0.005661 -0.000137 0.000001 -0.000157 -0.001858 0.606830 13 H 0.000506 -0.000009 -0.000133 0.004279 -0.036783 -0.002562 14 H -0.000009 0.000506 -0.002562 -0.036783 0.004279 -0.000133 15 C -0.000082 -0.000082 -0.000365 -0.000008 -0.000008 -0.000365 16 C 0.002309 0.000063 0.005480 0.001435 -0.005205 -0.037270 17 C 0.000063 0.002309 -0.037270 -0.005205 0.001435 0.005480 18 H 0.000313 0.000313 0.000090 -0.000003 -0.000003 0.000090 19 H -0.000173 0.000019 -0.000193 -0.000441 0.006535 -0.003932 20 H 0.000019 -0.000173 -0.003932 0.006535 -0.000441 -0.000193 21 H -0.000003 -0.000003 -0.000004 0.000000 0.000000 -0.000004 22 O -0.000027 0.000132 0.000432 0.000069 0.000001 -0.000065 23 O 0.000132 -0.000027 -0.000065 0.000001 0.000069 0.000432 13 14 15 16 17 18 1 C -0.004543 0.002201 0.001171 -0.026687 -0.028431 0.001422 2 C 0.002201 -0.004543 0.001171 -0.028431 -0.026687 0.001422 3 C 0.001518 -0.025572 0.000408 -0.048107 0.343218 0.002649 4 C -0.030269 0.367222 -0.000047 -0.016249 -0.033795 -0.000086 5 C 0.367222 -0.030269 -0.000047 -0.033795 -0.016249 -0.000086 6 C -0.025572 0.001518 0.000408 0.343218 -0.048107 0.002649 7 H 0.000506 -0.000009 -0.000082 0.002309 0.000063 0.000313 8 H -0.000009 0.000506 -0.000082 0.000063 0.002309 0.000313 9 H -0.000133 -0.002562 -0.000365 0.005480 -0.037270 0.000090 10 H 0.004279 -0.036783 -0.000008 0.001435 -0.005205 -0.000003 11 H -0.036783 0.004279 -0.000008 -0.005205 0.001435 -0.000003 12 H -0.002562 -0.000133 -0.000365 -0.037270 0.005480 0.000090 13 H 0.583397 -0.009863 0.000002 0.003783 0.000220 0.000001 14 H -0.009863 0.583397 0.000002 0.000220 0.003783 0.000001 15 C 0.000002 0.000002 4.639606 -0.059602 -0.059602 0.358832 16 C 0.003783 0.000220 -0.059602 4.892630 0.331143 0.001235 17 C 0.000220 0.003783 -0.059602 0.331143 4.892630 0.001235 18 H 0.000001 0.000001 0.358832 0.001235 0.001235 0.673620 19 H -0.000230 0.000020 0.006309 0.365726 -0.034798 -0.000527 20 H 0.000020 -0.000230 0.006309 -0.034798 0.365726 -0.000527 21 H 0.000000 0.000000 0.364983 0.003252 0.003252 -0.069857 22 O 0.000001 -0.000061 0.264797 -0.036361 0.246287 -0.049626 23 O -0.000061 0.000001 0.264797 0.246287 -0.036361 -0.049626 19 20 21 22 23 1 C 0.005960 0.000872 0.000368 -0.000935 0.005344 2 C 0.000872 0.005960 0.000368 0.005344 -0.000935 3 C 0.002838 -0.064674 -0.000444 -0.049861 0.000024 4 C 0.000491 0.000160 0.000014 0.002811 0.000215 5 C 0.000160 0.000491 0.000014 0.000215 0.002811 6 C -0.064674 0.002838 -0.000444 0.000024 -0.049861 7 H -0.000173 0.000019 -0.000003 -0.000027 0.000132 8 H 0.000019 -0.000173 -0.000003 0.000132 -0.000027 9 H -0.000193 -0.003932 -0.000004 0.000432 -0.000065 10 H -0.000441 0.006535 0.000000 0.000069 0.000001 11 H 0.006535 -0.000441 0.000000 0.000001 0.000069 12 H -0.003932 -0.000193 -0.000004 -0.000065 0.000432 13 H -0.000230 0.000020 0.000000 0.000001 -0.000061 14 H 0.000020 -0.000230 0.000000 -0.000061 0.000001 15 C 0.006309 0.006309 0.364983 0.264797 0.264797 16 C 0.365726 -0.034798 0.003252 -0.036361 0.246287 17 C -0.034798 0.365726 0.003252 0.246287 -0.036361 18 H -0.000527 -0.000527 -0.069857 -0.049626 -0.049626 19 H 0.627300 -0.005568 0.000260 0.002296 -0.041649 20 H -0.005568 0.627300 0.000260 -0.041649 0.002296 21 H 0.000260 0.000260 0.627350 -0.034084 -0.034084 22 O 0.002296 -0.041649 -0.034084 8.247638 -0.048662 23 O -0.041649 0.002296 -0.034084 -0.048662 8.247638 Mulliken charges: 1 1 C -0.113998 2 C -0.113998 3 C -0.147983 4 C -0.276459 5 C -0.276459 6 C -0.147983 7 H 0.131078 8 H 0.131078 9 H 0.131865 10 H 0.135870 11 H 0.135870 12 H 0.131865 13 H 0.146875 14 H 0.146875 15 C 0.211412 16 C 0.129724 17 C 0.129724 18 H 0.126467 19 H 0.133402 20 H 0.133402 21 H 0.138806 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017080 3 C -0.016118 4 C 0.006286 5 C 0.006286 6 C -0.016118 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 APT charges: 1 1 C -0.035101 2 C -0.035101 3 C 0.049084 4 C 0.091033 5 C 0.091033 6 C 0.049084 7 H 0.011831 8 H 0.011831 9 H -0.043183 10 H -0.042335 11 H -0.042335 12 H -0.043183 13 H -0.040329 14 H -0.040329 15 C 0.839480 16 C 0.434933 17 C 0.434933 18 H -0.093061 19 H -0.070861 20 H -0.070861 21 H -0.079990 22 O -0.688287 23 O -0.688287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 2 C -0.023271 3 C 0.005901 4 C 0.008369 5 C 0.008369 6 C 0.005901 15 C 0.666429 16 C 0.364073 17 C 0.364073 22 O -0.688287 23 O -0.688287 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7020 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= -5.4141 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3191 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066106731D+02 E-N=-2.515053748063D+03 KE= 4.960199754385D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 -5.895 0.000 125.786 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 --- -5.8775 -0.0011 -0.0006 -0.0006 8.7541 9.6998 Low frequencies --- 82.0108 179.8813 221.6573 Diagonal vibrational polarizability: 11.8382290 3.6653903 7.4604404 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 -- 82.0106 179.8766 221.6568 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1512 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.03 -0.07 0.00 -0.02 -0.03 -0.07 -0.02 2 6 -0.06 -0.12 0.03 -0.07 0.00 -0.02 0.03 -0.07 0.02 3 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 -0.01 0.04 4 6 0.00 0.07 0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 5 6 0.00 0.07 -0.11 0.01 0.00 0.05 0.08 0.00 0.13 6 6 0.06 -0.03 -0.07 -0.03 0.00 -0.02 0.00 -0.01 -0.04 7 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 -0.04 -0.09 -0.04 8 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 0.04 -0.09 0.04 9 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 0.01 -0.01 0.08 10 1 0.10 0.22 0.17 0.06 0.00 0.05 -0.38 -0.17 -0.22 11 1 -0.10 0.22 -0.17 0.06 0.00 0.05 0.38 -0.17 0.22 12 1 0.12 -0.04 -0.13 -0.03 0.00 -0.02 -0.01 -0.01 -0.08 13 1 0.05 0.00 -0.25 -0.02 0.00 0.09 -0.01 0.19 0.42 14 1 -0.05 0.00 0.25 -0.02 0.00 0.09 0.01 0.19 -0.42 15 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 0.03 0.00 16 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 0.01 0.04 -0.02 17 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 0.02 18 1 0.00 0.40 0.00 0.64 0.00 0.16 0.00 0.07 0.00 19 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 -0.03 0.06 -0.03 20 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 0.03 0.06 0.03 21 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 -0.01 0.00 22 8 -0.04 0.03 -0.28 -0.02 -0.02 -0.07 -0.03 0.02 -0.05 23 8 0.04 0.03 0.28 -0.02 0.02 -0.07 0.03 0.02 0.05 4 5 6 A A A Frequencies -- 223.0799 340.8105 349.4034 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9142 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 2 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 3 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 4 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 5 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 6 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 7 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 8 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 9 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 10 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 11 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.15 12 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 13 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 14 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 15 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 16 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 17 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 18 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 19 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 20 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 21 1 -0.04 0.00 0.19 0.00 0.32 0.00 -0.08 0.00 0.02 22 8 -0.10 -0.02 -0.20 0.21 0.04 0.10 -0.07 0.00 0.01 23 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 7 8 9 A A A Frequencies -- 408.3576 482.8104 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 2 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 3 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 4 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 5 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 6 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 7 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 8 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 9 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 10 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 11 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 12 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 13 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 14 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 15 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 16 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 17 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 18 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 19 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 20 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 21 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 22 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 23 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 10 11 12 A A A Frequencies -- 641.3392 652.8397 733.9134 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7860 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.23 0.16 -0.10 0.07 -0.13 0.00 -0.03 2 6 0.04 0.01 -0.23 -0.16 -0.10 -0.07 -0.13 0.00 -0.03 3 6 0.02 0.30 0.00 0.15 0.07 -0.03 -0.01 0.03 0.01 4 6 -0.12 0.04 0.07 0.17 0.08 -0.08 0.07 0.01 -0.03 5 6 -0.12 -0.04 0.07 -0.17 0.08 0.08 0.07 -0.01 -0.03 6 6 0.02 -0.30 0.00 -0.15 0.07 0.03 -0.01 -0.03 0.01 7 1 -0.23 0.22 -0.10 0.38 -0.09 0.10 0.66 0.03 0.05 8 1 -0.23 -0.22 -0.10 -0.38 -0.09 -0.10 0.66 -0.03 0.05 9 1 0.06 0.30 0.04 0.13 0.06 0.16 -0.01 0.03 0.01 10 1 0.04 -0.03 0.05 0.12 -0.02 -0.12 -0.03 -0.01 -0.05 11 1 0.04 0.03 0.05 -0.12 -0.02 0.12 -0.03 0.01 -0.05 12 1 0.06 -0.30 0.04 -0.13 0.06 -0.16 -0.01 -0.03 0.01 13 1 -0.09 0.09 0.11 -0.28 -0.01 0.19 0.09 -0.06 -0.11 14 1 -0.09 -0.09 0.11 0.28 -0.01 -0.19 0.09 0.06 -0.11 15 6 0.00 0.00 -0.01 0.00 -0.08 0.00 -0.03 0.00 0.03 16 6 0.08 -0.05 0.19 -0.06 0.09 0.06 0.04 0.01 0.05 17 6 0.08 0.05 0.19 0.06 0.09 -0.06 0.04 -0.01 0.05 18 1 0.02 0.00 -0.01 0.00 -0.04 0.00 -0.06 0.00 0.03 19 1 0.07 0.17 0.10 0.00 0.05 0.08 0.02 0.05 0.03 20 1 0.07 -0.17 0.10 0.00 0.05 -0.08 0.02 -0.05 0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 22 8 -0.01 -0.01 -0.03 0.04 -0.07 -0.03 0.00 -0.06 -0.01 23 8 -0.01 0.01 -0.03 -0.04 -0.07 0.03 0.00 0.06 -0.01 13 14 15 A A A Frequencies -- 744.3298 791.6755 812.5851 Red. masses -- 7.1263 2.1583 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8495 4.4203 6.3665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.01 0.02 0.00 0.01 -0.05 -0.04 0.08 2 6 -0.08 0.00 0.01 0.02 0.00 0.01 0.05 -0.04 -0.08 3 6 0.02 0.05 0.02 0.05 0.10 0.05 -0.06 0.04 -0.03 4 6 0.06 0.00 -0.02 0.02 0.02 0.07 -0.17 -0.05 0.05 5 6 0.06 0.00 -0.02 0.02 -0.02 0.07 0.17 -0.05 -0.05 6 6 0.02 -0.05 0.02 0.05 -0.10 0.05 0.06 0.04 0.03 7 1 0.36 0.03 0.06 -0.02 0.07 0.05 -0.18 0.04 0.13 8 1 0.36 -0.03 0.06 -0.02 -0.07 0.05 0.18 0.04 -0.13 9 1 0.13 0.05 0.08 0.09 0.10 0.11 0.20 0.05 0.10 10 1 0.01 -0.01 -0.03 -0.31 -0.24 -0.05 -0.06 0.03 0.09 11 1 0.01 0.01 -0.03 -0.31 0.24 -0.05 0.06 0.03 -0.09 12 1 0.13 -0.05 0.08 0.09 -0.10 0.11 -0.20 0.05 -0.10 13 1 0.08 -0.02 -0.07 0.19 -0.20 -0.32 0.29 0.05 -0.18 14 1 0.08 0.02 -0.07 0.19 0.20 -0.32 -0.29 0.05 0.18 15 6 0.15 0.00 -0.13 -0.04 0.00 0.03 0.00 -0.03 0.00 16 6 -0.08 -0.14 0.03 -0.02 -0.08 -0.15 -0.03 0.20 0.09 17 6 -0.08 0.14 0.03 -0.02 0.08 -0.15 0.03 0.20 -0.09 18 1 0.40 0.00 -0.18 -0.09 0.00 0.04 0.00 0.03 0.00 19 1 0.00 -0.01 -0.02 -0.11 -0.23 -0.09 -0.06 0.23 0.09 20 1 0.00 0.01 -0.02 -0.11 0.23 -0.09 0.06 0.23 -0.09 21 1 0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 22 8 -0.05 0.40 0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 23 8 -0.05 -0.40 0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 16 17 18 A A A Frequencies -- 834.7067 859.3938 865.8210 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1447 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.10 -0.02 -0.04 -0.13 0.04 0.00 0.00 2 6 0.00 0.01 0.10 0.02 -0.04 0.13 0.04 0.00 0.00 3 6 -0.03 0.12 0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 4 6 0.02 0.09 -0.11 0.03 -0.05 -0.01 0.10 0.13 0.00 5 6 0.02 -0.09 -0.11 -0.03 -0.05 0.01 0.10 -0.13 0.00 6 6 -0.03 -0.12 0.02 0.06 0.15 -0.01 -0.11 -0.03 0.00 7 1 -0.04 0.02 0.12 -0.12 -0.30 -0.32 -0.19 0.03 0.01 8 1 -0.04 -0.02 0.12 0.12 -0.30 0.32 -0.19 -0.03 0.01 9 1 -0.08 0.12 0.11 -0.06 0.15 0.00 -0.45 0.03 -0.01 10 1 0.37 0.35 0.02 0.08 -0.14 -0.05 -0.08 -0.06 -0.09 11 1 0.37 -0.35 0.02 -0.08 -0.14 0.05 -0.08 0.06 -0.09 12 1 -0.08 -0.12 0.11 0.06 0.15 0.00 -0.45 -0.03 -0.01 13 1 -0.04 0.24 0.23 -0.09 -0.12 0.06 0.11 -0.34 -0.17 14 1 -0.04 -0.24 0.23 0.09 -0.12 -0.06 0.11 0.34 -0.17 15 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 16 6 0.00 -0.06 -0.07 0.06 -0.01 0.16 -0.02 0.08 0.03 17 6 0.00 0.06 -0.07 -0.06 -0.01 -0.16 -0.02 -0.08 0.03 18 1 -0.05 0.00 0.01 0.00 0.01 0.00 0.06 0.00 -0.02 19 1 -0.05 -0.13 -0.05 0.15 -0.23 0.26 0.02 0.17 0.00 20 1 -0.05 0.13 -0.05 -0.15 -0.23 -0.26 0.02 -0.17 0.00 21 1 0.00 0.00 -0.02 0.00 -0.03 0.00 0.02 0.00 0.00 22 8 0.00 -0.03 0.01 0.02 0.01 0.02 0.02 0.02 0.00 23 8 0.00 0.03 0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 19 20 21 A A A Frequencies -- 916.2200 959.8044 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2337 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.03 2 6 0.01 -0.02 0.01 -0.01 0.04 0.15 0.11 0.00 0.03 3 6 -0.10 0.06 -0.03 0.02 0.11 -0.13 0.02 0.00 -0.01 4 6 0.04 -0.02 -0.12 -0.01 -0.07 0.02 -0.02 0.00 0.00 5 6 -0.04 -0.02 0.12 -0.01 0.07 0.02 0.02 0.00 0.00 6 6 0.10 0.06 0.03 0.02 -0.11 -0.13 -0.02 0.00 0.01 7 1 0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 -0.04 0.00 8 1 -0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 -0.04 0.00 9 1 -0.26 0.06 -0.03 0.10 0.12 -0.41 0.06 0.00 -0.04 10 1 0.42 -0.12 -0.13 0.06 -0.30 -0.07 0.03 0.02 0.01 11 1 -0.42 -0.12 0.13 0.06 0.30 -0.07 -0.03 0.02 -0.01 12 1 0.26 0.06 0.03 0.10 -0.12 -0.41 -0.06 0.00 0.04 13 1 0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 0.02 -0.05 14 1 -0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 0.02 0.05 15 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 16 6 0.00 0.00 -0.13 -0.02 0.05 0.02 0.00 0.00 0.01 17 6 0.00 0.00 0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 18 1 0.00 0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.17 -0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 20 1 0.00 0.17 0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 21 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 22 8 0.02 -0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 23 8 -0.02 -0.06 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 997.5418 999.6207 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1210 9.9727 3.6448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 -0.06 -0.01 0.13 2 6 0.02 -0.02 -0.06 0.01 -0.01 -0.02 0.06 -0.01 -0.13 3 6 0.05 0.05 0.02 -0.07 -0.01 0.02 -0.09 0.08 0.08 4 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 0.04 -0.05 0.05 5 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 -0.04 -0.05 -0.05 6 6 -0.05 0.05 -0.02 -0.07 0.01 0.02 0.09 0.08 -0.08 7 1 0.08 0.05 0.11 -0.07 0.04 0.00 0.10 0.17 0.26 8 1 -0.08 0.05 -0.11 -0.07 -0.04 0.00 -0.10 0.17 -0.26 9 1 0.17 0.05 0.12 0.17 0.00 0.14 -0.32 0.07 0.27 10 1 -0.25 0.02 0.08 0.07 -0.16 -0.05 -0.12 -0.14 0.01 11 1 0.25 0.02 -0.08 0.07 0.16 -0.05 0.12 -0.14 -0.01 12 1 -0.17 0.05 -0.12 0.17 0.00 0.14 0.32 0.07 -0.27 13 1 -0.14 -0.01 0.14 -0.01 -0.11 -0.01 -0.22 -0.14 0.17 14 1 0.14 -0.01 -0.14 -0.01 0.11 -0.01 0.22 -0.14 -0.17 15 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 -0.07 0.00 16 6 0.11 -0.05 0.00 -0.22 -0.13 0.11 -0.02 -0.02 -0.01 17 6 -0.11 -0.05 0.00 -0.22 0.13 0.11 0.02 -0.02 0.01 18 1 0.00 0.16 0.00 0.18 0.00 -0.19 0.00 -0.03 0.00 19 1 0.39 -0.01 0.00 -0.27 -0.19 0.13 -0.13 -0.05 -0.01 20 1 -0.39 -0.01 0.00 -0.27 0.19 0.13 0.13 -0.05 0.01 21 1 0.00 0.37 0.00 0.28 0.00 -0.25 0.00 -0.11 0.00 22 8 -0.05 -0.11 0.04 0.05 -0.15 0.01 0.02 0.04 -0.01 23 8 0.05 -0.11 -0.04 0.05 0.15 0.01 -0.02 0.04 0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6199 1055.8812 Red. masses -- 3.8593 2.7356 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7103 7.1449 8.9832 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 2 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 3 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.04 -0.05 -0.12 4 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.03 5 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 6 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.04 0.05 -0.12 7 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 8 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 9 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.15 -0.04 -0.12 10 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.06 0.05 -0.02 11 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.06 -0.05 -0.02 12 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.15 0.04 -0.12 13 1 0.25 0.01 -0.15 0.06 0.07 0.01 -0.21 -0.45 0.08 14 1 -0.25 0.01 0.15 0.06 -0.07 0.01 -0.21 0.45 0.08 15 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 16 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 17 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 18 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 19 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 20 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 21 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 22 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 23 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 28 29 30 A A A Frequencies -- 1108.7000 1114.8400 1140.4470 Red. masses -- 6.9740 1.7387 2.7903 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0123 0.1833 165.7604 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.00 0.00 2 6 -0.03 0.00 -0.03 0.01 -0.03 0.01 0.01 0.00 0.00 3 6 0.06 0.02 -0.01 -0.03 0.01 -0.11 -0.03 0.00 0.00 4 6 0.01 0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 5 6 -0.01 0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 6 6 -0.06 0.02 0.01 0.03 0.01 0.11 -0.03 0.00 0.00 7 1 -0.02 -0.07 -0.02 0.01 -0.18 -0.11 -0.02 -0.03 -0.02 8 1 0.02 -0.07 0.02 -0.01 -0.18 0.11 -0.02 0.03 -0.02 9 1 0.25 0.02 0.03 -0.17 0.02 -0.44 0.23 0.00 0.19 10 1 0.00 0.05 0.01 -0.26 -0.10 0.05 0.03 -0.02 -0.02 11 1 0.00 0.05 -0.01 0.26 -0.10 -0.05 0.03 0.02 -0.02 12 1 -0.25 0.02 -0.03 0.17 0.02 0.44 0.23 0.00 0.19 13 1 -0.04 -0.04 0.01 -0.17 0.13 0.18 -0.07 -0.14 0.03 14 1 0.04 -0.04 -0.01 0.17 0.13 -0.18 -0.07 0.14 0.03 15 6 0.00 -0.22 0.00 0.00 -0.02 0.00 -0.08 0.00 0.24 16 6 0.37 -0.03 -0.19 -0.02 0.03 -0.05 -0.10 -0.05 0.03 17 6 -0.37 -0.03 0.19 0.02 0.03 0.05 -0.10 0.05 0.03 18 1 0.00 0.30 0.00 0.00 -0.05 0.00 -0.56 0.00 0.27 19 1 0.23 -0.23 -0.11 -0.01 0.16 -0.09 0.00 0.22 -0.08 20 1 -0.23 -0.23 0.11 0.01 0.16 0.09 0.00 -0.22 -0.08 21 1 0.00 0.12 0.00 0.00 0.07 0.00 0.09 0.00 -0.34 22 8 0.18 0.08 -0.11 0.00 0.00 -0.02 0.11 0.05 -0.11 23 8 -0.18 0.08 0.11 0.00 0.00 0.02 0.11 -0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8560 1175.9774 1195.8853 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5714 14.4079 112.9453 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 2 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 4 6 0.01 0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 5 6 0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 6 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 7 1 -0.02 0.49 0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 8 1 -0.02 -0.49 0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 9 1 0.07 -0.01 -0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 10 1 -0.07 0.13 0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 11 1 -0.07 -0.13 0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 12 1 0.07 0.01 -0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 13 1 -0.06 -0.09 0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 14 1 -0.06 0.09 0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 15 6 0.00 0.00 0.02 0.12 0.00 0.06 0.13 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 17 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 18 1 -0.05 0.00 0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 19 1 0.05 -0.15 0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 20 1 0.05 0.15 0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 21 1 0.02 0.00 -0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 22 8 0.01 0.01 -0.01 -0.04 0.01 -0.02 -0.09 -0.01 0.03 23 8 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 -0.09 0.01 0.03 34 35 36 A A A Frequencies -- 1212.2290 1223.0205 1262.4160 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 4 6 0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 -0.04 5 6 0.05 0.03 0.01 0.00 0.00 0.00 0.06 -0.01 0.04 6 6 -0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 7 1 -0.04 -0.22 -0.13 0.00 -0.01 0.00 0.00 -0.03 -0.01 8 1 -0.04 0.22 -0.13 0.00 -0.01 0.00 0.00 -0.03 0.01 9 1 0.21 0.04 -0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 10 1 -0.30 0.40 0.15 0.00 -0.01 0.00 -0.06 0.30 0.08 11 1 -0.30 -0.40 0.15 0.00 -0.01 0.00 0.06 0.30 -0.08 12 1 0.21 -0.04 -0.30 0.01 0.00 0.04 0.42 0.00 0.14 13 1 0.10 0.06 -0.05 0.00 0.01 0.00 -0.09 -0.38 0.01 14 1 0.10 -0.06 -0.05 0.00 0.01 0.00 0.09 -0.38 -0.01 15 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 16 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 17 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 18 1 0.03 0.00 -0.01 0.00 0.68 0.00 0.00 -0.01 0.00 19 1 0.02 0.02 -0.01 -0.01 0.09 -0.03 0.10 0.17 -0.03 20 1 0.02 -0.02 -0.01 0.01 0.09 0.03 -0.10 0.17 0.03 21 1 -0.03 0.00 0.04 0.00 -0.71 0.00 0.00 0.02 0.00 22 8 0.01 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 -0.01 23 8 0.01 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1271.8312 1284.1743 1326.5208 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 2 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 3 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 4 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 5 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 6 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 7 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 8 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 9 1 0.14 0.06 -0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 10 1 0.15 -0.10 -0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 11 1 0.15 0.10 -0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 12 1 0.14 -0.06 -0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 13 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 14 1 -0.27 0.32 0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 15 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 17 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 18 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 19 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 20 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 21 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 23 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1344.2451 1357.9296 1359.2498 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5664 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 2 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 3 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 4 6 -0.06 0.07 0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 5 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 6 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 7 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 8 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 9 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 10 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 11 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 12 1 -0.09 0.00 0.26 0.22 0.01 -0.13 0.19 0.03 0.42 13 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 0.20 0.33 -0.11 14 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 17 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 18 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 20 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 21 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 22 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 23 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 43 44 45 A A A Frequencies -- 1369.1239 1377.1694 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 2 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 3 6 -0.01 0.02 0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 4 6 0.02 -0.02 -0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 5 6 -0.02 -0.02 0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 6 6 0.01 0.02 -0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 7 1 -0.02 0.31 0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 8 1 0.02 0.31 -0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 9 1 -0.01 0.02 -0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 10 1 -0.04 0.05 0.01 0.08 -0.10 -0.05 0.16 -0.20 -0.09 11 1 0.04 0.05 -0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 12 1 0.01 0.02 0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 13 1 0.07 0.11 -0.05 0.17 0.18 -0.09 0.03 0.07 0.01 14 1 -0.07 0.11 0.05 0.17 -0.18 -0.09 0.03 -0.07 0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 17 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 18 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 19 1 0.53 0.02 0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 20 1 -0.53 0.02 -0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 21 1 0.00 -0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 22 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 23 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9340 1457.1113 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9669 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.01 -0.04 0.09 -0.01 0.00 0.01 -0.01 -0.01 0.01 4 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 5 6 0.01 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 6 6 0.01 -0.04 -0.09 0.01 0.00 -0.01 0.01 -0.01 -0.01 7 1 0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 8 1 -0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 9 1 0.00 -0.04 -0.23 0.04 0.00 0.01 0.01 -0.01 -0.01 10 1 0.08 -0.19 -0.07 -0.01 -0.02 -0.01 0.42 0.24 0.13 11 1 -0.08 -0.19 0.07 0.01 -0.02 0.01 -0.42 0.24 -0.13 12 1 0.00 -0.04 0.23 -0.04 0.00 -0.01 -0.01 -0.01 0.01 13 1 -0.01 -0.07 -0.04 0.02 0.00 -0.03 -0.13 0.24 0.41 14 1 0.01 -0.07 0.04 -0.02 0.00 0.03 0.13 0.24 -0.41 15 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.04 0.04 -0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 17 6 0.04 0.04 0.01 0.05 -0.02 -0.01 0.01 0.00 0.00 18 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 19 1 0.35 -0.18 0.10 0.21 0.08 -0.01 0.04 -0.01 0.01 20 1 -0.35 -0.18 -0.10 -0.21 0.08 0.01 -0.04 -0.01 -0.01 21 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 22 8 0.01 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 23 8 -0.01 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8575 1580.6848 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5872 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.45 0.05 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.45 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 9 1 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.07 -0.28 10 1 0.42 0.24 0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 11 1 0.42 -0.24 0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 12 1 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.07 -0.28 13 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 14 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 15 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 18 1 -0.01 0.00 0.00 0.70 0.00 -0.05 0.04 0.00 0.00 19 1 -0.03 0.01 0.00 -0.02 0.01 -0.01 0.05 -0.02 0.01 20 1 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 0.05 0.02 0.01 21 1 0.00 0.00 0.01 0.16 0.00 -0.69 0.01 0.00 -0.05 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0873 3042.4300 3046.0032 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7826 1.1446 32.8102 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 0.01 0.00 4 6 0.00 0.00 0.00 0.01 0.02 -0.03 -0.01 -0.02 0.03 5 6 0.00 0.00 0.00 -0.01 0.02 0.03 0.01 -0.02 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 10 1 0.00 0.00 0.00 -0.02 -0.17 0.46 0.02 0.15 -0.42 11 1 0.00 0.00 0.00 0.02 -0.17 -0.46 -0.02 0.15 0.42 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 13 1 0.00 0.00 0.00 0.13 -0.06 0.10 -0.14 0.06 -0.10 14 1 0.00 0.00 0.00 -0.13 -0.06 -0.10 0.14 0.06 0.10 15 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 17 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 18 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.04 -0.04 0.18 0.44 -0.03 0.19 0.47 20 1 0.00 -0.01 0.04 0.04 0.18 -0.44 0.03 0.19 -0.47 21 1 -0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3055.9053 3061.7884 3075.8382 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0192 102.5455 88.4814 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 0.01 0.00 0.00 0.00 0.00 4 6 0.02 0.02 -0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 5 6 0.02 -0.02 -0.03 -0.01 0.02 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 10 1 -0.02 -0.18 0.49 0.01 0.12 -0.33 0.00 -0.01 0.02 11 1 -0.02 0.18 0.49 0.01 -0.12 -0.33 0.00 0.01 0.02 12 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 13 1 -0.18 0.07 -0.12 0.15 -0.06 0.10 -0.02 0.01 -0.01 14 1 -0.18 -0.07 -0.12 0.15 0.06 0.10 -0.02 -0.01 -0.01 15 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.08 0.00 -0.05 16 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 -0.01 17 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 -0.01 18 1 0.00 0.00 0.05 0.01 0.00 0.10 0.02 0.00 0.31 19 1 0.03 -0.16 -0.37 0.04 -0.21 -0.50 -0.01 0.05 0.12 20 1 0.03 0.16 -0.37 0.04 0.21 -0.50 -0.01 -0.05 0.12 21 1 0.06 0.00 0.02 0.16 0.00 0.04 0.89 0.00 0.25 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4875 3098.4027 3099.9981 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3982 10.5909 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 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 5 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 0.01 6 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 7 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 8 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 9 1 0.00 0.30 0.01 -0.01 0.63 0.02 -0.01 0.68 0.02 10 1 0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 0.04 -0.12 11 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 -0.04 -0.12 12 1 0.00 0.30 -0.01 0.01 0.63 -0.02 -0.01 -0.68 0.02 13 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 -0.03 0.01 -0.02 14 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 -0.03 -0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 20 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.2456 3185.5565 3207.7025 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5178 7.6400 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 8 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 9 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 10 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379631552.735991703.80598 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.80 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150359D-76 -76.822871 -176.891198 Total V=0 0.147900D+16 15.169970 34.930146 Vib (Bot) 0.372499D-90 -90.428875 -208.220180 Vib (Bot) 1 0.251039D+01 0.399741 0.920439 Vib (Bot) 2 0.111665D+01 0.047917 0.110334 Vib (Bot) 3 0.891766D+00 -0.049749 -0.114552 Vib (Bot) 4 0.885543D+00 -0.052790 -0.121554 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607787 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366409D+02 1.563966 3.601164 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172348D+01 0.236407 0.544347 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180971 0.416701 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001412 0.000043690 0.000021302 2 6 -0.000001424 -0.000043696 0.000021309 3 6 -0.000002111 0.000024212 -0.000058796 4 6 0.000011637 0.000031775 0.000011121 5 6 0.000011636 -0.000031775 0.000011113 6 6 -0.000002120 -0.000024204 -0.000058785 7 1 -0.000001156 -0.000010988 0.000005541 8 1 -0.000001156 0.000010991 0.000005543 9 1 -0.000002364 -0.000015255 0.000005307 10 1 -0.000003074 -0.000002706 0.000004404 11 1 -0.000003072 0.000002705 0.000004404 12 1 -0.000002363 0.000015256 0.000005305 13 1 -0.000009769 0.000003287 -0.000003646 14 1 -0.000009766 -0.000003286 -0.000003648 15 6 0.000004462 -0.000000006 -0.000061575 16 6 0.000055735 0.000082353 -0.000014476 17 6 0.000055736 -0.000082356 -0.000014490 18 1 -0.000010300 0.000000002 -0.000002774 19 1 0.000008491 0.000007019 0.000005079 20 1 0.000008490 -0.000007022 0.000005076 21 1 -0.000015839 -0.000000004 0.000024752 22 8 -0.000045125 -0.000011852 0.000043975 23 8 -0.000045136 0.000011862 0.000043959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082356 RMS 0.000026922 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067041 RMS 0.000011628 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015437 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R2 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R5 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R8 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R9 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R10 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R11 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R12 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R13 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R14 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R15 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R16 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R17 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R18 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R19 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.93627 -0.00007 0.00000 -0.00040 -0.00041 2.93587 R22 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R23 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R24 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R25 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A3 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A4 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A5 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A6 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A7 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A8 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A9 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A10 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A11 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A12 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A13 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A14 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A15 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A16 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A17 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A18 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A19 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A20 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A21 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A22 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A23 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A24 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A25 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A26 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A27 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A28 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A29 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A30 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A31 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A32 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A33 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A34 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A35 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A36 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A44 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A45 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A46 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A47 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A49 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A50 1.89818 0.00001 0.00000 0.00006 0.00006 1.89823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D3 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D6 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D7 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D8 -2.13453 0.00000 0.00000 0.00006 0.00006 -2.13448 D9 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D10 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D11 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D12 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D13 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D14 2.13453 0.00000 0.00000 -0.00006 -0.00006 2.13448 D15 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D16 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D17 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D18 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D19 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D20 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D21 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D22 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D23 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D24 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D25 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D26 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D27 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D28 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D29 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D30 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D31 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D32 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D33 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D34 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D37 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D38 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D41 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D42 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D45 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D46 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D47 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D48 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D49 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D50 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D51 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D52 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D53 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D54 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D55 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D56 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D57 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D58 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D59 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D60 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D61 1.06150 0.00000 0.00000 -0.00014 -0.00014 1.06137 D62 1.73774 0.00000 0.00000 0.00064 0.00064 1.73839 D63 -2.43389 -0.00001 0.00000 0.00038 0.00038 -2.43351 D64 -0.37487 0.00001 0.00000 0.00069 0.00069 -0.37417 D65 -1.73775 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D66 2.43389 0.00001 0.00000 -0.00038 -0.00038 2.43351 D67 0.37487 -0.00001 0.00000 -0.00069 -0.00069 0.37417 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D70 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D71 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D74 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D75 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D78 -0.22452 0.00000 0.00000 0.00041 0.00041 -0.22410 D79 -2.30602 0.00001 0.00000 0.00040 0.00040 -2.30562 D80 -1.86415 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D81 0.22452 0.00000 0.00000 -0.00041 -0.00041 0.22410 D82 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001313 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-6.161266D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.511 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.556 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0941 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5573 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0941 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0997 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,22) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0472 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0472 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2597 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.5825 -DE/DX = 0.0 ! ! A9 A(2,3,17) 108.8346 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.069 -DE/DX = 0.0 ! ! A11 A(4,3,17) 106.0766 -DE/DX = 0.0 ! ! A12 A(9,3,17) 109.7826 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3728 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5384 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.2239 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.8463 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.98 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.8328 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3728 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.8463 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.98 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.5384 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.2239 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.8328 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2597 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.5825 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.8346 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.069 -DE/DX = 0.0 ! ! A29 A(5,6,16) 106.0766 -DE/DX = 0.0 ! ! A30 A(12,6,16) 109.7826 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5276 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5276 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8075 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8076 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(6,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(6,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(6,16,23) 113.7507 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9214 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2743 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(3,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(3,17,22) 113.7507 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9214 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2743 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7574 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7574 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9498 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9498 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.749 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.0752 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -57.1264 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -122.2998 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.8761 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 122.8248 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.749 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.0752 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 57.1264 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 122.2998 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.8761 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) -122.8248 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 176.3723 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -66.9376 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 178.7878 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -59.5406 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 57.1495 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -61.971 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) 59.7006 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) 176.3907 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -54.2163 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -177.2901 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 62.8136 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) 62.0681 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) -61.0057 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 179.098 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) -177.8495 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 59.0767 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -60.8196 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.8797 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.5731 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.8797 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 118.5473 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.573 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -118.5473 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7007 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -178.7878 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 61.971 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -176.3722 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 59.5406 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -59.7005 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 66.9376 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -57.1495 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) -176.3907 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) 54.2164 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 177.2902 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -62.8136 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) -62.068 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) 61.0058 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -179.098 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) 177.8496 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -59.0767 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 60.8196 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 99.5655 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -139.4517 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -21.4783 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -99.5655 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 139.4516 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 21.4783 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) 0.0 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 121.4961 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) -122.4587 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -121.4961 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 116.0452 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 122.4586 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -116.0453 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) 106.8078 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -12.8638 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -132.1254 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -106.8078 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 12.8638 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 132.1255 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d)|C9H12O2|EJR15|12-D ec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||exercise2_product_endo_b3lyp||0,1|C,0.6277310384,-0.6693895 127,1.4872221497|C,0.6277291196,0.6693592952,1.4872370396|C,0.73311701 24,1.2945559842,0.115665725|C,2.0391827961,0.7779993646,-0.5569772615| C,2.0391849178,-0.7779800893,-0.5569947251|C,0.7331206891,-1.294555376 9,0.1156369101|H,0.5579668888,-1.2777886366,2.3848807914|H,0.557963233 2,1.2777382391,2.3849092256|H,0.7141471792,2.3878036965,0.1497376175|H ,2.104129708,1.1685511095,-1.5805228106|H,2.1041326342,-1.1685086598,- 1.5805490685|H,0.7141539392,-2.3878038983,0.1496844965|H,2.9038667785, -1.169732233,-0.0129439461|H,2.9038634379,1.1697416397,-0.0129174412|C 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HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 10 minutes 16.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 16:47:07 2017.