Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7624. 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=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\endo complete\DONE\CT1515 E ndo Product Opt B3LYP.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 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; 1/14=-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; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.72248 1.15207 -0.2833 C -2.32539 0. 0.3351 H -2.10689 0. 1.41228 H -3.38832 0. 0.05869 O -1.72247 -1.15207 -0.2833 C -0.4277 -0.77933 -0.80262 H -0.40482 -1.23375 -1.81082 C -0.4277 0.77934 -0.80261 H -0.4048 1.23377 -1.8108 C 0.60035 0.67067 1.46972 C 0.60035 -0.6707 1.4697 C 0.72392 -1.30238 0.09895 C 0.72391 1.30237 0.09898 H 0.52221 1.30956 2.3347 H 0.52222 -1.30961 2.33467 H 0.70694 -2.40844 0.1446 H 0.70692 2.40844 0.14465 C 2.04027 0.77327 -0.53635 H 2.15657 1.16542 -1.56043 H 2.90163 1.15586 0.03941 C 2.04027 -0.77325 -0.53638 H 2.90164 -1.15586 0.03936 H 2.15656 -1.16537 -1.56047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4399 estimate D2E/DX2 ! ! R2 R(1,8) 1.444 estimate D2E/DX2 ! ! R3 R(2,3) 1.0991 estimate D2E/DX2 ! ! R4 R(2,4) 1.0983 estimate D2E/DX2 ! ! R5 R(2,5) 1.4399 estimate D2E/DX2 ! ! R6 R(5,6) 1.444 estimate D2E/DX2 ! ! R7 R(6,7) 1.1061 estimate D2E/DX2 ! ! R8 R(6,8) 1.5587 estimate D2E/DX2 ! ! R9 R(6,12) 1.5533 estimate D2E/DX2 ! ! R10 R(8,9) 1.1061 estimate D2E/DX2 ! ! R11 R(8,13) 1.5533 estimate D2E/DX2 ! ! R12 R(10,11) 1.3414 estimate D2E/DX2 ! ! R13 R(10,13) 1.5143 estimate D2E/DX2 ! ! R14 R(10,14) 1.0782 estimate D2E/DX2 ! ! R15 R(11,12) 1.5143 estimate D2E/DX2 ! ! R16 R(11,15) 1.0782 estimate D2E/DX2 ! ! R17 R(12,16) 1.1071 estimate D2E/DX2 ! ! R18 R(12,21) 1.5545 estimate D2E/DX2 ! ! R19 R(13,17) 1.1071 estimate D2E/DX2 ! ! R20 R(13,18) 1.5545 estimate D2E/DX2 ! ! R21 R(18,19) 1.1027 estimate D2E/DX2 ! ! R22 R(18,20) 1.1044 estimate D2E/DX2 ! ! R23 R(18,21) 1.5465 estimate D2E/DX2 ! ! R24 R(21,22) 1.1044 estimate D2E/DX2 ! ! R25 R(21,23) 1.1027 estimate D2E/DX2 ! ! A1 A(2,1,8) 108.8683 estimate D2E/DX2 ! ! A2 A(1,2,3) 109.7352 estimate D2E/DX2 ! ! A3 A(1,2,4) 107.2874 estimate D2E/DX2 ! ! A4 A(1,2,5) 106.2846 estimate D2E/DX2 ! ! A5 A(3,2,4) 116.0431 estimate D2E/DX2 ! ! A6 A(3,2,5) 109.7348 estimate D2E/DX2 ! ! A7 A(4,2,5) 107.2875 estimate D2E/DX2 ! ! A8 A(2,5,6) 108.8683 estimate D2E/DX2 ! ! A9 A(5,6,7) 103.9051 estimate D2E/DX2 ! ! A10 A(5,6,8) 104.959 estimate D2E/DX2 ! ! A11 A(5,6,12) 111.6624 estimate D2E/DX2 ! ! A12 A(7,6,8) 114.2568 estimate D2E/DX2 ! ! A13 A(7,6,12) 112.0477 estimate D2E/DX2 ! ! A14 A(8,6,12) 109.6781 estimate D2E/DX2 ! ! A15 A(1,8,6) 104.9589 estimate D2E/DX2 ! ! A16 A(1,8,9) 103.905 estimate D2E/DX2 ! ! A17 A(1,8,13) 111.6629 estimate D2E/DX2 ! ! A18 A(6,8,9) 114.2568 estimate D2E/DX2 ! ! A19 A(6,8,13) 109.6781 estimate D2E/DX2 ! ! A20 A(9,8,13) 112.0475 estimate D2E/DX2 ! ! A21 A(11,10,13) 114.6539 estimate D2E/DX2 ! ! A22 A(11,10,14) 126.3393 estimate D2E/DX2 ! ! A23 A(13,10,14) 119.0068 estimate D2E/DX2 ! ! A24 A(10,11,12) 114.6539 estimate D2E/DX2 ! ! A25 A(10,11,15) 126.3394 estimate D2E/DX2 ! ! A26 A(12,11,15) 119.0067 estimate D2E/DX2 ! ! A27 A(6,12,11) 108.9313 estimate D2E/DX2 ! ! A28 A(6,12,16) 110.4248 estimate D2E/DX2 ! ! A29 A(6,12,21) 106.0215 estimate D2E/DX2 ! ! A30 A(11,12,16) 112.2189 estimate D2E/DX2 ! ! A31 A(11,12,21) 107.2815 estimate D2E/DX2 ! ! A32 A(16,12,21) 111.7092 estimate D2E/DX2 ! ! A33 A(8,13,10) 108.9316 estimate D2E/DX2 ! ! A34 A(8,13,17) 110.4247 estimate D2E/DX2 ! ! A35 A(8,13,18) 106.0214 estimate D2E/DX2 ! ! A36 A(10,13,17) 112.2188 estimate D2E/DX2 ! ! A37 A(10,13,18) 107.2813 estimate D2E/DX2 ! ! A38 A(17,13,18) 111.7093 estimate D2E/DX2 ! ! A39 A(13,18,19) 110.3541 estimate D2E/DX2 ! ! A40 A(13,18,20) 109.2361 estimate D2E/DX2 ! ! A41 A(13,18,21) 109.8999 estimate D2E/DX2 ! ! A42 A(19,18,20) 106.1817 estimate D2E/DX2 ! ! A43 A(19,18,21) 110.8302 estimate D2E/DX2 ! ! A44 A(20,18,21) 110.268 estimate D2E/DX2 ! ! A45 A(12,21,18) 109.9 estimate D2E/DX2 ! ! A46 A(12,21,22) 109.2362 estimate D2E/DX2 ! ! A47 A(12,21,23) 110.3539 estimate D2E/DX2 ! ! A48 A(18,21,22) 110.2681 estimate D2E/DX2 ! ! A49 A(18,21,23) 110.8302 estimate D2E/DX2 ! ! A50 A(22,21,23) 106.1817 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 94.1849 estimate D2E/DX2 ! ! D2 D(8,1,2,4) -138.9336 estimate D2E/DX2 ! ! D3 D(8,1,2,5) -24.4047 estimate D2E/DX2 ! ! D4 D(2,1,8,6) 14.8649 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 135.1446 estimate D2E/DX2 ! ! D6 D(2,1,8,13) -103.8962 estimate D2E/DX2 ! ! D7 D(1,2,5,6) 24.4039 estimate D2E/DX2 ! ! D8 D(3,2,5,6) -94.1859 estimate D2E/DX2 ! ! D9 D(4,2,5,6) 138.9328 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -135.1429 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -14.8632 estimate D2E/DX2 ! ! D12 D(2,5,6,12) 103.8978 estimate D2E/DX2 ! ! D13 D(5,6,8,1) -0.001 estimate D2E/DX2 ! ! D14 D(5,6,8,9) -113.1563 estimate D2E/DX2 ! ! D15 D(5,6,8,13) 120.0877 estimate D2E/DX2 ! ! D16 D(7,6,8,1) 113.1544 estimate D2E/DX2 ! ! D17 D(7,6,8,9) -0.0009 estimate D2E/DX2 ! ! D18 D(7,6,8,13) -126.7568 estimate D2E/DX2 ! ! D19 D(12,6,8,1) -120.0894 estimate D2E/DX2 ! ! D20 D(12,6,8,9) 126.7554 estimate D2E/DX2 ! ! D21 D(12,6,8,13) -0.0006 estimate D2E/DX2 ! ! D22 D(5,6,12,11) -62.1412 estimate D2E/DX2 ! ! D23 D(5,6,12,16) 61.5223 estimate D2E/DX2 ! ! D24 D(5,6,12,21) -177.3067 estimate D2E/DX2 ! ! D25 D(7,6,12,11) -178.2347 estimate D2E/DX2 ! ! D26 D(7,6,12,16) -54.5712 estimate D2E/DX2 ! ! D27 D(7,6,12,21) 66.5998 estimate D2E/DX2 ! ! D28 D(8,6,12,11) 53.7723 estimate D2E/DX2 ! ! D29 D(8,6,12,16) 177.4358 estimate D2E/DX2 ! ! D30 D(8,6,12,21) -61.3932 estimate D2E/DX2 ! ! D31 D(1,8,13,10) 62.1422 estimate D2E/DX2 ! ! D32 D(1,8,13,17) -61.5214 estimate D2E/DX2 ! ! D33 D(1,8,13,18) 177.3076 estimate D2E/DX2 ! ! D34 D(6,8,13,10) -53.7714 estimate D2E/DX2 ! ! D35 D(6,8,13,17) -177.435 estimate D2E/DX2 ! ! D36 D(6,8,13,18) 61.394 estimate D2E/DX2 ! ! D37 D(9,8,13,10) 178.2357 estimate D2E/DX2 ! ! D38 D(9,8,13,17) 54.5721 estimate D2E/DX2 ! ! D39 D(9,8,13,18) -66.5989 estimate D2E/DX2 ! ! D40 D(13,10,11,12) 0.0001 estimate D2E/DX2 ! ! D41 D(13,10,11,15) -179.9895 estimate D2E/DX2 ! ! D42 D(14,10,11,12) 179.9895 estimate D2E/DX2 ! ! D43 D(14,10,11,15) -0.0001 estimate D2E/DX2 ! ! D44 D(11,10,13,8) 56.6931 estimate D2E/DX2 ! ! D45 D(11,10,13,17) 179.2835 estimate D2E/DX2 ! ! D46 D(11,10,13,18) -57.6552 estimate D2E/DX2 ! ! D47 D(14,10,13,8) -123.2971 estimate D2E/DX2 ! ! D48 D(14,10,13,17) -0.7067 estimate D2E/DX2 ! ! D49 D(14,10,13,18) 122.3546 estimate D2E/DX2 ! ! D50 D(10,11,12,6) -56.6934 estimate D2E/DX2 ! ! D51 D(10,11,12,16) -179.2838 estimate D2E/DX2 ! ! D52 D(10,11,12,21) 57.6549 estimate D2E/DX2 ! ! D53 D(15,11,12,6) 123.297 estimate D2E/DX2 ! ! D54 D(15,11,12,16) 0.7066 estimate D2E/DX2 ! ! D55 D(15,11,12,21) -122.3548 estimate D2E/DX2 ! ! D56 D(6,12,21,18) 61.5407 estimate D2E/DX2 ! ! D57 D(6,12,21,22) -177.3605 estimate D2E/DX2 ! ! D58 D(6,12,21,23) -60.9837 estimate D2E/DX2 ! ! D59 D(11,12,21,18) -54.7445 estimate D2E/DX2 ! ! D60 D(11,12,21,22) 66.3543 estimate D2E/DX2 ! ! D61 D(11,12,21,23) -177.2689 estimate D2E/DX2 ! ! D62 D(16,12,21,18) -178.1198 estimate D2E/DX2 ! ! D63 D(16,12,21,22) -57.0211 estimate D2E/DX2 ! ! D64 D(16,12,21,23) 59.3558 estimate D2E/DX2 ! ! D65 D(8,13,18,19) 60.9844 estimate D2E/DX2 ! ! D66 D(8,13,18,20) 177.3613 estimate D2E/DX2 ! ! D67 D(8,13,18,21) -61.5402 estimate D2E/DX2 ! ! D68 D(10,13,18,19) 177.2698 estimate D2E/DX2 ! ! D69 D(10,13,18,20) -66.3533 estimate D2E/DX2 ! ! D70 D(10,13,18,21) 54.7453 estimate D2E/DX2 ! ! D71 D(17,13,18,19) -59.355 estimate D2E/DX2 ! ! D72 D(17,13,18,20) 57.0218 estimate D2E/DX2 ! ! D73 D(17,13,18,21) 178.1204 estimate D2E/DX2 ! ! D74 D(13,18,21,12) -0.0005 estimate D2E/DX2 ! ! D75 D(13,18,21,22) -120.4773 estimate D2E/DX2 ! ! D76 D(13,18,21,23) 122.2418 estimate D2E/DX2 ! ! D77 D(19,18,21,12) -122.243 estimate D2E/DX2 ! ! D78 D(19,18,21,22) 117.2802 estimate D2E/DX2 ! ! D79 D(19,18,21,23) -0.0007 estimate D2E/DX2 ! ! D80 D(20,18,21,12) 120.4761 estimate D2E/DX2 ! ! D81 D(20,18,21,22) -0.0007 estimate D2E/DX2 ! ! D82 D(20,18,21,23) -117.2816 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 8 0 -1.722478 1.152066 -0.283304 2 6 0 -2.325389 0.000000 0.335096 3 1 0 -2.106888 0.000001 1.412280 4 1 0 -3.388319 -0.000004 0.058689 5 8 0 -1.722469 -1.152068 -0.283295 6 6 0 -0.427697 -0.779334 -0.802615 7 1 0 -0.404816 -1.233750 -1.810821 8 6 0 -0.427697 0.779343 -0.802605 9 1 0 -0.404801 1.233773 -1.810804 10 6 0 0.600346 0.670671 1.469716 11 6 0 0.600350 -0.670702 1.469702 12 6 0 0.723919 -1.302376 0.098948 13 6 0 0.723909 1.302374 0.098976 14 1 0 0.522210 1.309557 2.334701 15 1 0 0.522219 -1.309607 2.334673 16 1 0 0.706942 -2.408439 0.144600 17 1 0 0.706921 2.408436 0.144653 18 6 0 2.040272 0.773274 -0.536353 19 1 0 2.156571 1.165424 -1.560430 20 1 0 2.901628 1.155861 0.039407 21 6 0 2.040274 -0.773252 -0.536376 22 1 0 2.901637 -1.155856 0.039362 23 1 0 2.156561 -1.165371 -1.560467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.439853 0.000000 3 H 2.085673 1.099121 0.000000 4 H 2.054081 1.098281 1.863940 0.000000 5 O 2.304134 1.439854 2.085669 2.054084 0.000000 6 C 2.382530 2.345844 2.886660 3.180327 1.443973 7 H 3.124365 3.133002 3.848061 3.730749 2.018964 8 C 1.443972 2.345842 2.886654 3.180329 2.382533 9 H 2.018961 3.133008 3.848060 3.730763 3.124383 10 C 2.949632 3.208908 2.789662 4.283719 3.433787 11 C 3.433809 3.208913 2.789673 4.283722 2.949610 12 C 3.486440 3.324188 3.381493 4.313733 2.480628 13 C 2.480633 3.324176 3.381472 4.313726 3.486428 14 H 3.452156 3.717819 3.078629 4.710352 4.236990 15 H 4.237016 3.717829 3.078650 4.710358 3.452130 16 H 4.331556 3.877099 3.914746 4.751747 2.768321 17 H 2.768319 3.877078 3.914711 4.751733 4.331543 18 C 3.790225 4.518448 4.646941 5.515581 4.234289 19 H 4.083901 5.003918 5.326565 5.892841 4.695614 20 H 4.635355 5.361451 5.320341 6.395297 5.178122 21 C 4.234288 4.518451 4.646949 5.515581 3.790222 22 H 5.178133 5.361461 5.320360 6.395304 4.635351 23 H 4.695594 5.003911 5.326567 5.892830 4.083898 6 7 8 9 10 6 C 0.000000 7 H 1.106118 0.000000 8 C 1.558677 2.251570 0.000000 9 H 2.251570 2.467523 1.106118 0.000000 10 C 2.884939 3.924168 2.496422 3.476955 0.000000 11 C 2.496419 3.476955 2.884942 3.924165 1.341373 12 C 1.553257 2.219453 2.544125 3.369453 2.405658 13 C 2.544125 3.369461 1.553257 2.219449 1.514346 14 H 3.886971 4.951075 3.320563 4.248565 1.078183 15 H 3.320558 4.248561 3.886974 4.951073 2.162350 16 H 2.199683 2.537631 3.513767 4.280804 3.353836 17 H 3.513766 4.280813 2.199682 2.537631 2.187916 18 C 2.927859 3.410406 2.482297 2.795473 2.471483 19 H 3.321868 3.518442 2.720625 2.574487 3.442151 20 H 3.941876 4.479526 3.454729 3.789700 2.752652 21 C 2.482298 2.795484 2.927851 3.410382 2.860544 22 H 3.454730 3.789707 3.941874 4.479506 3.267729 23 H 2.720616 2.574491 3.321845 3.518400 3.869737 11 12 13 14 15 11 C 0.000000 12 C 1.514347 0.000000 13 C 2.405657 2.604750 0.000000 14 H 2.162349 3.444049 2.244816 0.000000 15 H 1.078183 2.244817 3.444048 2.619164 0.000000 16 H 2.187918 1.107135 3.711132 4.319046 2.457229 17 H 3.353834 3.711132 1.107135 2.457227 4.319045 18 C 2.860542 2.538644 1.554478 3.291666 3.858195 19 H 3.869739 3.300919 2.196566 4.226577 4.895785 20 H 3.267714 3.284645 2.183455 3.309626 4.124120 21 C 2.471487 1.554477 2.538644 3.858198 3.291670 22 H 2.752666 2.183455 3.284653 4.124138 3.309641 23 H 3.442153 2.196564 3.300910 4.895784 4.226582 16 17 18 19 20 16 H 0.000000 17 H 4.816875 0.000000 18 C 3.516357 2.217059 0.000000 19 H 4.216758 2.560053 1.102742 0.000000 20 H 4.187117 2.529182 1.104449 1.764846 0.000000 21 C 2.217056 3.516357 1.546526 2.195604 2.189734 22 H 2.529175 4.187128 2.189735 2.915956 2.311717 23 H 2.560052 4.216751 2.195604 2.330795 2.915963 21 22 23 21 C 0.000000 22 H 1.104448 0.000000 23 H 1.102743 1.764846 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 8 0 1.722478 -1.152066 -0.283304 2 6 0 2.325389 -0.000001 0.335096 3 1 0 2.106888 -0.000002 1.412280 4 1 0 3.388319 0.000003 0.058689 5 8 0 1.722469 1.152068 -0.283295 6 6 0 0.427697 0.779334 -0.802615 7 1 0 0.404816 1.233750 -1.810821 8 6 0 0.427697 -0.779343 -0.802605 9 1 0 0.404801 -1.233773 -1.810804 10 6 0 -0.600346 -0.670671 1.469716 11 6 0 -0.600350 0.670702 1.469702 12 6 0 -0.723919 1.302376 0.098948 13 6 0 -0.723909 -1.302374 0.098976 14 1 0 -0.522210 -1.309557 2.334701 15 1 0 -0.522219 1.309607 2.334673 16 1 0 -0.706941 2.408439 0.144600 17 1 0 -0.706922 -2.408436 0.144653 18 6 0 -2.040272 -0.773273 -0.536353 19 1 0 -2.156571 -1.165423 -1.560430 20 1 0 -2.901628 -1.155860 0.039407 21 6 0 -2.040274 0.773253 -0.536376 22 1 0 -2.901637 1.155857 0.039362 23 1 0 -2.156561 1.165372 -1.560467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270182 1.1691409 1.0616785 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 673.4223171034 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) = -500.580888948 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 -- -0.59199 -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 -0.34913 -0.34170 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 0.20301 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 0.59861 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 -- 0.88535 0.89105 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97226 0.98342 1.01666 Alpha virt. eigenvalues -- 1.06259 1.10894 1.11577 1.14439 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21362 1.26272 1.28297 1.30355 Alpha virt. eigenvalues -- 1.39414 1.39424 1.47812 1.48991 1.50925 Alpha virt. eigenvalues -- 1.58538 1.62198 1.64342 1.68478 1.70444 Alpha virt. eigenvalues -- 1.70814 1.71074 1.74901 1.75290 1.76033 Alpha virt. eigenvalues -- 1.80424 1.82724 1.83031 1.86331 1.86757 Alpha virt. eigenvalues -- 1.92184 1.95441 1.96254 1.96589 1.98467 Alpha virt. eigenvalues -- 2.02646 2.03323 2.05964 2.06126 2.10109 Alpha virt. eigenvalues -- 2.10351 2.13537 2.20953 2.21999 2.22765 Alpha virt. eigenvalues -- 2.24046 2.27075 2.29015 2.30067 2.36065 Alpha virt. eigenvalues -- 2.39367 2.40477 2.43591 2.43876 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 -- 2.77598 2.84217 2.86886 2.89216 2.92713 Alpha virt. eigenvalues -- 2.97418 3.13481 4.00082 4.17353 4.18051 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42966 4.43201 4.56437 Alpha virt. eigenvalues -- 4.56631 4.71909 4.98237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.276387 0.254598 -0.049125 -0.033403 -0.048529 -0.036116 2 C 0.254598 4.664997 0.353339 0.363675 0.254597 -0.054767 3 H -0.049125 0.353339 0.656813 -0.058009 -0.049126 0.000780 4 H -0.033403 0.363675 -0.058009 0.608278 -0.033403 0.003502 5 O -0.048529 0.254597 -0.049126 -0.033403 8.276391 0.239128 6 C -0.036116 -0.054767 0.000780 0.003502 0.239128 4.900741 7 H 0.002222 0.006336 -0.000474 0.000139 -0.042977 0.365942 8 C 0.239129 -0.054767 0.000779 0.003502 -0.036115 0.324462 9 H -0.042977 0.006336 -0.000474 0.000139 0.002222 -0.032267 10 C 0.005852 -0.000449 0.001987 0.000436 -0.001084 -0.027357 11 C -0.001084 -0.000449 0.001987 0.000436 0.005852 -0.026566 12 C 0.000026 -0.000434 0.002878 -0.000393 -0.050857 0.340644 13 C -0.050856 -0.000434 0.002878 -0.000393 0.000026 -0.047076 14 H 0.000197 -0.000157 0.000419 -0.000003 -0.000030 0.000099 15 H -0.000030 -0.000157 0.000419 -0.000003 0.000197 0.002318 16 H -0.000059 -0.000357 0.000106 -0.000002 0.000563 -0.035642 17 H 0.000563 -0.000358 0.000106 -0.000002 -0.000059 0.005011 18 C 0.002987 -0.000067 -0.000109 0.000013 0.000216 -0.015262 19 H 0.000057 -0.000004 -0.000003 0.000000 0.000001 0.001407 20 H -0.000063 0.000002 0.000002 0.000000 0.000001 0.000212 21 C 0.000216 -0.000067 -0.000109 0.000013 0.002987 -0.036238 22 H 0.000001 0.000002 0.000002 0.000000 -0.000063 0.003857 23 H 0.000001 -0.000004 -0.000003 0.000000 0.000057 -0.004650 7 8 9 10 11 12 1 O 0.002222 0.239129 -0.042977 0.005852 -0.001084 0.000026 2 C 0.006336 -0.054767 0.006336 -0.000449 -0.000449 -0.000434 3 H -0.000474 0.000779 -0.000474 0.001987 0.001987 0.002878 4 H 0.000139 0.003502 0.000139 0.000436 0.000436 -0.000393 5 O -0.042977 -0.036115 0.002222 -0.001084 0.005852 -0.050857 6 C 0.365942 0.324462 -0.032267 -0.027357 -0.026566 0.340644 7 H 0.615798 -0.032267 -0.004907 0.000678 0.005473 -0.057028 8 C -0.032267 4.900738 0.365942 -0.026566 -0.027357 -0.047076 9 H -0.004907 0.365942 0.615798 0.005473 0.000678 0.002811 10 C 0.000678 -0.026566 0.005473 4.947633 0.660054 -0.042522 11 C 0.005473 -0.027357 0.000678 0.660054 4.947631 0.358595 12 C -0.057028 -0.047076 0.002811 -0.042522 0.358595 5.078238 13 C 0.002812 0.340644 -0.057028 0.358595 -0.042522 0.006091 14 H 0.000017 0.002318 -0.000168 0.369106 -0.046766 0.005173 15 H -0.000168 0.000099 0.000017 -0.046766 0.369106 -0.044144 16 H -0.003873 0.005011 -0.000145 0.005950 -0.036216 0.369028 17 H -0.000145 -0.035643 -0.003873 -0.036216 0.005950 0.000119 18 C 0.000281 -0.036238 0.000328 -0.031767 -0.031481 -0.043305 19 H -0.000351 -0.004650 0.005101 0.005332 0.000989 0.001162 20 H 0.000020 0.003857 -0.000217 -0.004830 0.002186 0.001584 21 C 0.000328 -0.015262 0.000281 -0.031481 -0.031766 0.324316 22 H -0.000217 0.000212 0.000020 0.002185 -0.004830 -0.025617 23 H 0.005101 0.001407 -0.000351 0.000989 0.005332 -0.035457 13 14 15 16 17 18 1 O -0.050856 0.000197 -0.000030 -0.000059 0.000563 0.002987 2 C -0.000434 -0.000157 -0.000157 -0.000357 -0.000358 -0.000067 3 H 0.002878 0.000419 0.000419 0.000106 0.000106 -0.000109 4 H -0.000393 -0.000003 -0.000003 -0.000002 -0.000002 0.000013 5 O 0.000026 -0.000030 0.000197 0.000563 -0.000059 0.000216 6 C -0.047076 0.000099 0.002318 -0.035642 0.005011 -0.015262 7 H 0.002812 0.000017 -0.000168 -0.003873 -0.000145 0.000281 8 C 0.340644 0.002318 0.000099 0.005011 -0.035643 -0.036238 9 H -0.057028 -0.000168 0.000017 -0.000145 -0.003873 0.000328 10 C 0.358595 0.369106 -0.046766 0.005950 -0.036216 -0.031767 11 C -0.042522 -0.046766 0.369106 -0.036216 0.005950 -0.031481 12 C 0.006091 0.005173 -0.044144 0.369028 0.000119 -0.043305 13 C 5.078239 -0.044144 0.005173 0.000119 0.369028 0.324316 14 H -0.044144 0.589128 -0.006060 -0.000128 -0.005898 0.003128 15 H 0.005173 -0.006060 0.589127 -0.005898 -0.000128 -0.000074 16 H 0.000119 -0.000128 -0.005898 0.605002 0.000002 0.005142 17 H 0.369028 -0.005898 -0.000128 0.000002 0.605002 -0.035479 18 C 0.324316 0.003128 -0.000074 0.005142 -0.035479 5.119569 19 H -0.035456 -0.000189 0.000019 -0.000145 -0.001911 0.360642 20 H -0.025617 0.000596 -0.000019 -0.000131 -0.002447 0.365772 21 C -0.043305 -0.000074 0.003128 -0.035480 0.005142 0.350663 22 H 0.001584 -0.000019 0.000595 -0.002447 -0.000131 -0.031501 23 H 0.001162 0.000019 -0.000189 -0.001911 -0.000145 -0.033265 19 20 21 22 23 1 O 0.000057 -0.000063 0.000216 0.000001 0.000001 2 C -0.000004 0.000002 -0.000067 0.000002 -0.000004 3 H -0.000003 0.000002 -0.000109 0.000002 -0.000003 4 H 0.000000 0.000000 0.000013 0.000000 0.000000 5 O 0.000001 0.000001 0.002987 -0.000063 0.000057 6 C 0.001407 0.000212 -0.036238 0.003857 -0.004650 7 H -0.000351 0.000020 0.000328 -0.000217 0.005101 8 C -0.004650 0.003857 -0.015262 0.000212 0.001407 9 H 0.005101 -0.000217 0.000281 0.000020 -0.000351 10 C 0.005332 -0.004830 -0.031481 0.002185 0.000989 11 C 0.000989 0.002186 -0.031766 -0.004830 0.005332 12 C 0.001162 0.001584 0.324316 -0.025617 -0.035457 13 C -0.035456 -0.025617 -0.043305 0.001584 0.001162 14 H -0.000189 0.000596 -0.000074 -0.000019 0.000019 15 H 0.000019 -0.000019 0.003128 0.000595 -0.000189 16 H -0.000145 -0.000131 -0.035480 -0.002447 -0.001911 17 H -0.001911 -0.002447 0.005142 -0.000131 -0.000145 18 C 0.360642 0.365772 0.350663 -0.031501 -0.033265 19 H 0.608066 -0.037342 -0.033265 0.004491 -0.008949 20 H -0.037342 0.590344 -0.031501 -0.010915 0.004491 21 C -0.033265 -0.031501 5.119569 0.365772 0.360642 22 H 0.004491 -0.010915 0.365772 0.590343 -0.037342 23 H -0.008949 0.004491 0.360642 -0.037342 0.608066 Mulliken charges: 1 1 O -0.519993 2 C 0.208591 3 H 0.134938 4 H 0.145479 5 O -0.519994 6 C 0.127840 7 H 0.137263 8 C 0.127840 9 H 0.137264 10 C -0.115233 11 C -0.115231 12 C -0.143836 13 C -0.143836 14 H 0.133436 15 H 0.133436 16 H 0.131513 17 H 0.131513 18 C -0.274509 19 H 0.134998 20 H 0.144016 21 C -0.274509 22 H 0.144016 23 H 0.134998 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.519993 2 C 0.489008 5 O -0.519994 6 C 0.265103 8 C 0.265104 10 C 0.018203 11 C 0.018205 12 C -0.012323 13 C -0.012324 18 C 0.004506 21 C 0.004505 Electronic spatial extent (au): = 1341.4543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7066 Y= 0.0000 Z= 0.1967 Tot= 1.7179 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1541 YY= -66.7132 ZZ= -61.9968 XY= 0.0000 XZ= 2.0702 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1994 YY= -1.7585 ZZ= 2.9579 XY= 0.0000 XZ= 2.0702 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7799 YYY= 0.0001 ZZZ= -1.9854 XYY= -6.9839 XXY= 0.0001 XXZ= 3.5939 XZZ= 5.4075 YZZ= 0.0000 YYZ= 1.8680 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7432 YYYY= -449.8649 ZZZZ= -349.8631 XXXY= 0.0001 XXXZ= 5.3233 YYYX= -0.0003 YYYZ= 0.0002 ZZZX= -2.1407 ZZZY= 0.0000 XXYY= -251.3971 XXZZ= -221.3093 YYZZ= -127.8331 XXYZ= -0.0001 YYXZ= -1.2545 ZZXY= 0.0001 N-N= 6.734223171034D+02 E-N=-2.512063452639D+03 KE= 4.958027033849D+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 8 -0.002092370 -0.012018037 0.005376655 2 6 0.020029962 -0.000000569 -0.023121354 3 1 -0.007758437 0.000000314 -0.001546982 4 1 0.001551205 0.000000053 0.008275756 5 8 -0.002092186 0.012019008 0.005375751 6 6 -0.013408183 -0.006353581 0.003681920 7 1 0.006648353 0.005530600 0.005123653 8 6 -0.013408441 0.006352652 0.003681449 9 1 0.006648116 -0.005530725 0.005123484 10 6 -0.000444960 -0.003019919 -0.006775020 11 6 -0.000444083 0.003019624 -0.006775507 12 6 0.001137913 -0.001542859 -0.004365969 13 6 0.001138523 0.001543584 -0.004365838 14 1 -0.000524916 -0.000149466 0.007337800 15 1 -0.000524958 0.000149227 0.007338010 16 1 -0.000212627 0.008752718 -0.001313639 17 1 -0.000212332 -0.008752755 -0.001314074 18 6 0.008724693 0.008364550 -0.000683718 19 1 -0.001663684 -0.000834492 0.002905408 20 1 -0.005076403 -0.001274855 -0.003089585 21 6 0.008724607 -0.008364710 -0.000684562 22 1 -0.005076297 0.001275097 -0.003089469 23 1 -0.001663496 0.000834541 0.002905832 ------------------------------------------------------------------- Cartesian Forces: Max 0.023121354 RMS 0.006489651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013947022 RMS 0.002958431 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 0.06869 0.07309 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08526 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 0.33015 0.33015 Eigenvalues --- 0.33195 0.33195 0.33381 0.33381 0.33779 Eigenvalues --- 0.33873 0.35848 0.36050 0.36215 0.36215 Eigenvalues --- 0.39016 0.39106 0.50956 RFO step: Lambda=-7.61174768D-03 EMin= 3.63939756D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03204140 RMS(Int)= 0.00079926 Iteration 2 RMS(Cart)= 0.00077147 RMS(Int)= 0.00031588 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72093 -0.01395 0.00000 -0.03394 -0.03380 2.68713 R2 2.72871 -0.00601 0.00000 -0.01529 -0.01534 2.71337 R3 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06818 R4 2.07545 -0.00358 0.00000 -0.01035 -0.01035 2.06510 R5 2.72093 -0.01395 0.00000 -0.03394 -0.03380 2.68713 R6 2.72871 -0.00601 0.00000 -0.01529 -0.01534 2.71338 R7 2.09026 -0.00680 0.00000 -0.02015 -0.02015 2.07011 R8 2.94547 -0.00408 0.00000 -0.01631 -0.01613 2.92934 R9 2.93523 -0.00281 0.00000 -0.01014 -0.01002 2.92521 R10 2.09026 -0.00680 0.00000 -0.02015 -0.02015 2.07011 R11 2.93523 -0.00281 0.00000 -0.01014 -0.01002 2.92521 R12 2.53483 -0.00474 0.00000 -0.01005 -0.01038 2.52445 R13 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R14 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R15 2.86170 -0.00007 0.00000 -0.00160 -0.00174 2.85997 R16 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R17 2.09218 -0.00880 0.00000 -0.02612 -0.02612 2.06606 R18 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R19 2.09218 -0.00880 0.00000 -0.02612 -0.02612 2.06606 R20 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R21 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R22 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R23 2.92251 0.00292 0.00000 0.01426 0.01425 2.93676 R24 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R25 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 A1 1.90011 -0.00070 0.00000 -0.01052 -0.01029 1.88982 A2 1.91524 0.00088 0.00000 0.00912 0.00885 1.92409 A3 1.87252 0.00105 0.00000 0.01728 0.01661 1.88913 A4 1.85502 0.00453 0.00000 0.02620 0.02587 1.88089 A5 2.02533 -0.00739 0.00000 -0.07087 -0.07085 1.95449 A6 1.91523 0.00088 0.00000 0.00913 0.00885 1.92409 A7 1.87252 0.00105 0.00000 0.01728 0.01661 1.88913 A8 1.90011 -0.00070 0.00000 -0.01052 -0.01029 1.88982 A9 1.81349 0.00193 0.00000 0.04132 0.04211 1.85559 A10 1.83188 -0.00147 0.00000 0.00240 0.00216 1.83404 A11 1.94888 0.00294 0.00000 0.03684 0.03674 1.98562 A12 1.99416 -0.00023 0.00000 -0.02972 -0.03104 1.96312 A13 1.95560 -0.00292 0.00000 -0.03973 -0.04118 1.91442 A14 1.91424 0.00012 0.00000 -0.00346 -0.00357 1.91067 A15 1.83188 -0.00147 0.00000 0.00240 0.00216 1.83404 A16 1.81348 0.00193 0.00000 0.04132 0.04211 1.85559 A17 1.94889 0.00294 0.00000 0.03684 0.03674 1.98562 A18 1.99416 -0.00023 0.00000 -0.02972 -0.03104 1.96312 A19 1.91424 0.00012 0.00000 -0.00346 -0.00357 1.91067 A20 1.95560 -0.00292 0.00000 -0.03973 -0.04118 1.91441 A21 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A22 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A23 2.07706 0.00461 0.00000 0.03019 0.03017 2.10723 A24 2.00109 -0.00009 0.00000 -0.00594 -0.00591 1.99518 A25 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A26 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A27 1.90121 -0.00118 0.00000 0.00101 0.00108 1.90229 A28 1.92728 -0.00052 0.00000 -0.01256 -0.01263 1.91464 A29 1.85042 0.00147 0.00000 0.00688 0.00677 1.85719 A30 1.95859 0.00058 0.00000 0.00291 0.00282 1.96141 A31 1.87242 0.00144 0.00000 0.01370 0.01370 1.88612 A32 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A33 1.90122 -0.00118 0.00000 0.00101 0.00108 1.90230 A34 1.92728 -0.00052 0.00000 -0.01256 -0.01263 1.91464 A35 1.85042 0.00147 0.00000 0.00687 0.00677 1.85719 A36 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A37 1.87241 0.00144 0.00000 0.01370 0.01370 1.88611 A38 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A39 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A40 1.90653 0.00021 0.00000 0.00167 0.00173 1.90826 A41 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A42 1.85322 -0.00006 0.00000 0.00517 0.00512 1.85834 A43 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A44 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A45 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A46 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A47 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A48 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A49 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A50 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 D1 1.64384 0.00379 0.00000 0.04786 0.04803 1.69186 D2 -2.42485 -0.00415 0.00000 -0.02291 -0.02332 -2.44817 D3 -0.42594 -0.00030 0.00000 0.01734 0.01717 -0.40877 D4 0.25944 -0.00073 0.00000 -0.01461 -0.01434 0.24510 D5 2.35872 -0.00077 0.00000 -0.02825 -0.02902 2.32970 D6 -1.81333 -0.00154 0.00000 -0.03117 -0.03128 -1.84461 D7 0.42593 0.00030 0.00000 -0.01733 -0.01717 0.40876 D8 -1.64385 -0.00379 0.00000 -0.04786 -0.04802 -1.69187 D9 2.42483 0.00415 0.00000 0.02292 0.02332 2.44816 D10 -2.35869 0.00077 0.00000 0.02825 0.02901 -2.32967 D11 -0.25941 0.00073 0.00000 0.01461 0.01434 -0.24508 D12 1.81336 0.00154 0.00000 0.03116 0.03127 1.84463 D13 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D14 -1.97495 -0.00132 0.00000 -0.03661 -0.03639 -2.01134 D15 2.09593 0.00270 0.00000 0.04308 0.04295 2.13887 D16 1.97492 0.00132 0.00000 0.03661 0.03640 2.01131 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D18 -2.21232 0.00402 0.00000 0.07969 0.07934 -2.13298 D19 -2.09596 -0.00270 0.00000 -0.04308 -0.04294 -2.13890 D20 2.21230 -0.00402 0.00000 -0.07969 -0.07934 2.13296 D21 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D22 -1.08457 0.00085 0.00000 -0.01338 -0.01352 -1.09809 D23 1.07377 0.00043 0.00000 -0.01733 -0.01754 1.05623 D24 -3.09459 -0.00101 0.00000 -0.03329 -0.03354 -3.12812 D25 -3.11078 -0.00161 0.00000 -0.06355 -0.06290 3.10950 D26 -0.95245 -0.00202 0.00000 -0.06750 -0.06692 -1.01937 D27 1.16239 -0.00346 0.00000 -0.08347 -0.08292 1.07947 D28 0.93850 0.00086 0.00000 0.00919 0.00915 0.94765 D29 3.09684 0.00044 0.00000 0.00524 0.00513 3.10197 D30 -1.07151 -0.00100 0.00000 -0.01072 -0.01087 -1.08238 D31 1.08459 -0.00085 0.00000 0.01338 0.01352 1.09811 D32 -1.07375 -0.00043 0.00000 0.01733 0.01754 -1.05621 D33 3.09460 0.00101 0.00000 0.03329 0.03354 3.12814 D34 -0.93849 -0.00086 0.00000 -0.00919 -0.00915 -0.94764 D35 -3.09682 -0.00044 0.00000 -0.00524 -0.00513 -3.10195 D36 1.07153 0.00100 0.00000 0.01072 0.01087 1.08240 D37 3.11080 0.00161 0.00000 0.06355 0.06290 -3.10948 D38 0.95246 0.00202 0.00000 0.06750 0.06692 1.01939 D39 -1.16237 0.00346 0.00000 0.08347 0.08292 -1.07945 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.14141 0.00007 0.00000 -0.00234 -0.00226 3.13952 D42 3.14141 -0.00007 0.00000 0.00234 0.00225 -3.13952 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.98948 0.00082 0.00000 0.00799 0.00802 0.99750 D45 3.12909 -0.00028 0.00000 -0.00531 -0.00538 3.12371 D46 -1.00627 -0.00105 0.00000 -0.00763 -0.00768 -1.01395 D47 -2.15194 0.00089 0.00000 0.00584 0.00587 -2.14607 D48 -0.01233 -0.00022 0.00000 -0.00745 -0.00753 -0.01986 D49 2.13549 -0.00098 0.00000 -0.00978 -0.00983 2.12566 D50 -0.98949 -0.00082 0.00000 -0.00798 -0.00801 -0.99750 D51 -3.12909 0.00028 0.00000 0.00531 0.00538 -3.12371 D52 1.00627 0.00105 0.00000 0.00764 0.00769 1.01395 D53 2.15194 -0.00089 0.00000 -0.00584 -0.00587 2.14607 D54 0.01233 0.00022 0.00000 0.00745 0.00753 0.01986 D55 -2.13549 0.00098 0.00000 0.00978 0.00983 -2.12567 D56 1.07409 -0.00014 0.00000 0.00585 0.00608 1.08017 D57 -3.09553 0.00048 0.00000 0.01626 0.01641 -3.07911 D58 -1.06437 0.00033 0.00000 0.01744 0.01753 -1.04683 D59 -0.95547 -0.00018 0.00000 -0.00516 -0.00521 -0.96068 D60 1.15810 0.00044 0.00000 0.00525 0.00512 1.16322 D61 -3.09393 0.00029 0.00000 0.00642 0.00624 -3.08768 D62 -3.10878 -0.00081 0.00000 -0.01124 -0.01111 -3.11989 D63 -0.99521 -0.00019 0.00000 -0.00083 -0.00078 -0.99599 D64 1.03595 -0.00034 0.00000 0.00034 0.00034 1.03630 D65 1.06438 -0.00033 0.00000 -0.01744 -0.01754 1.04684 D66 3.09554 -0.00048 0.00000 -0.01627 -0.01641 3.07913 D67 -1.07408 0.00014 0.00000 -0.00585 -0.00608 -1.08016 D68 3.09394 -0.00029 0.00000 -0.00642 -0.00625 3.08770 D69 -1.15808 -0.00044 0.00000 -0.00525 -0.00512 -1.16321 D70 0.95548 0.00018 0.00000 0.00516 0.00521 0.96070 D71 -1.03594 0.00034 0.00000 -0.00034 -0.00034 -1.03628 D72 0.99522 0.00019 0.00000 0.00083 0.00078 0.99600 D73 3.10879 0.00081 0.00000 0.01124 0.01111 3.11990 D74 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D75 -2.10273 -0.00001 0.00000 -0.00347 -0.00341 -2.10613 D76 2.13352 -0.00110 0.00000 -0.01923 -0.01922 2.11430 D77 -2.13354 0.00110 0.00000 0.01923 0.01922 -2.11432 D78 2.04693 0.00109 0.00000 0.01576 0.01581 2.06274 D79 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D80 2.10270 0.00001 0.00000 0.00347 0.00341 2.10611 D81 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D82 -2.04695 -0.00109 0.00000 -0.01576 -0.01581 -2.06276 Item Value Threshold Converged? Maximum Force 0.013947 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178856 0.001800 NO RMS Displacement 0.032079 0.001200 NO Predicted change in Energy=-4.146717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.734638 1.148695 -0.285952 2 6 0 -2.343595 0.000001 0.289951 3 1 0 -2.201535 0.000004 1.375129 4 1 0 -3.401469 -0.000002 0.015860 5 8 0 -1.734630 -1.148694 -0.285945 6 6 0 -0.435124 -0.775066 -0.769030 7 1 0 -0.349576 -1.193891 -1.777639 8 6 0 -0.435124 0.775073 -0.769020 9 1 0 -0.349562 1.193912 -1.777623 10 6 0 0.621968 0.667924 1.485449 11 6 0 0.621975 -0.667957 1.485434 12 6 0 0.729512 -1.291110 0.110450 13 6 0 0.729502 1.291108 0.110478 14 1 0 0.554364 1.290330 2.373480 15 1 0 0.554377 -1.290384 2.373452 16 1 0 0.708620 -2.383651 0.145764 17 1 0 0.708601 2.383647 0.145815 18 6 0 2.041659 0.777043 -0.551346 19 1 0 2.119891 1.169534 -1.573627 20 1 0 2.903217 1.169710 -0.001136 21 6 0 2.041661 -0.777021 -0.551369 22 1 0 2.903227 -1.169701 -0.001180 23 1 0 2.119884 -1.169481 -1.573663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.421968 0.000000 3 H 2.072842 1.094436 0.000000 4 H 2.046685 1.092805 1.813134 0.000000 5 O 2.297389 1.421969 2.072841 2.046688 0.000000 6 C 2.371277 2.316125 2.884156 3.164803 1.435857 7 H 3.103423 3.110695 3.846437 3.735781 2.036067 8 C 1.435856 2.316122 2.884149 3.164803 2.371278 9 H 2.036065 3.110700 3.846435 3.735792 3.103437 10 C 2.987071 3.266482 2.903525 4.335188 3.462873 11 C 3.462897 3.266490 2.903540 4.335195 2.987052 12 C 3.490246 3.338140 3.443461 4.329078 2.499882 13 C 2.499885 3.338128 3.443439 4.329069 3.490234 14 H 3.511719 3.795288 3.202597 4.782462 4.273275 15 H 4.273304 3.795302 3.202624 4.782473 3.511698 16 H 4.316637 3.875385 3.957543 4.753050 2.771455 17 H 2.771451 3.875364 3.957506 4.753035 4.316622 18 C 3.803810 4.532332 4.724382 5.527491 4.247265 19 H 4.063980 4.976288 5.360754 5.863420 4.678637 20 H 4.646639 5.383492 5.414869 6.412299 5.192855 21 C 4.247265 4.532335 4.724391 5.527492 3.803810 22 H 5.192864 5.383503 5.414889 6.412306 4.646638 23 H 4.678619 4.976283 5.360758 5.863412 4.063979 6 7 8 9 10 6 C 0.000000 7 H 1.095457 0.000000 8 C 1.550139 2.213922 0.000000 9 H 2.213923 2.387803 1.095457 0.000000 10 C 2.877905 3.880463 2.492299 3.445021 0.000000 11 C 2.492296 3.445020 2.877910 3.880462 1.335881 12 C 1.547955 2.176870 2.529617 3.302204 2.395830 13 C 2.529617 3.302213 1.547955 2.176867 1.513429 14 H 3.888485 4.921408 3.334650 4.249475 1.086536 15 H 3.334646 4.249471 3.888491 4.921408 2.151299 16 H 2.175441 2.496955 3.481741 4.197394 3.333822 17 H 3.481740 4.197403 2.175440 2.496957 2.178493 18 C 2.931021 3.332623 2.486331 2.719462 2.485148 19 H 3.310128 3.424276 2.707600 2.477985 3.442867 20 H 3.939078 4.395820 3.448175 3.706355 2.768722 21 C 2.486332 2.719473 2.931013 3.332600 2.872633 22 H 3.448176 3.706361 3.939076 4.395799 3.284977 23 H 2.707594 2.477990 3.310107 3.424236 3.870138 11 12 13 14 15 11 C 0.000000 12 C 1.513429 0.000000 13 C 2.395831 2.582218 0.000000 14 H 2.151299 3.437415 2.269770 0.000000 15 H 1.086536 2.269770 3.437415 2.580714 0.000000 16 H 2.178492 1.093310 3.674987 4.299378 2.486286 17 H 3.333823 3.674987 1.093311 2.486287 4.299379 18 C 2.872630 2.537117 1.556929 3.321162 3.878235 19 H 3.870140 3.289991 2.187274 4.247955 4.907287 20 H 3.284962 3.285282 2.179961 3.342224 4.148226 21 C 2.485150 1.556929 2.537116 3.878239 3.321165 22 H 2.768732 2.179962 3.285289 4.148243 3.342236 23 H 3.442867 2.187273 3.289983 4.907287 4.247958 16 17 18 19 20 16 H 0.000000 17 H 4.767298 0.000000 18 C 3.500420 2.200966 0.000000 19 H 4.192030 2.534224 1.097829 0.000000 20 H 4.179019 2.512286 1.095080 1.756795 0.000000 21 C 2.200966 3.500420 1.554064 2.200047 2.198817 22 H 2.512283 4.179028 2.198817 2.925445 2.339411 23 H 2.534226 4.192021 2.200047 2.339015 2.925451 21 22 23 21 C 0.000000 22 H 1.095080 0.000000 23 H 1.097829 1.756795 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 8 0 1.735715 -1.148694 -0.278037 2 6 0 2.341244 0.000000 0.301469 3 1 0 2.192745 -0.000001 1.385784 4 1 0 3.400725 0.000003 0.033661 5 8 0 1.735707 1.148695 -0.278032 6 6 0 0.439091 0.775065 -0.768822 7 1 0 0.359530 1.193889 -1.777921 8 6 0 0.439092 -0.775074 -0.768810 9 1 0 0.359518 -1.193914 -1.777902 10 6 0 -0.631363 -0.667922 1.479345 11 6 0 -0.631370 0.667959 1.479329 12 6 0 -0.730745 1.291110 0.103729 13 6 0 -0.730734 -1.291108 0.103760 14 1 0 -0.569031 -1.290328 2.367763 15 1 0 -0.569045 1.290386 2.367732 16 1 0 -0.710064 2.383650 0.139166 17 1 0 -0.710042 -2.383647 0.139222 18 6 0 -2.038940 -0.777045 -0.565840 19 1 0 -2.111103 -1.169537 -1.588567 20 1 0 -2.903748 -1.169711 -0.020753 21 6 0 -2.038943 0.777019 -0.565865 22 1 0 -2.903759 1.169700 -0.020800 23 1 0 -2.111097 1.169478 -1.588605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391848 1.1590151 1.0566867 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 674.1481951787 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= 9.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\endo complete\DONE\CT1515 Endo Product Opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000001 0.003120 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) = -500.585294419 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 8 0.003076262 -0.005434529 0.001063921 2 6 0.007295076 -0.000000340 -0.008431210 3 1 -0.002039619 -0.000000007 0.002533320 4 1 -0.002176914 -0.000000102 0.002023278 5 8 0.003076026 0.005435005 0.001063699 6 6 -0.005340306 -0.002322598 0.001614181 7 1 0.001180856 0.000409325 -0.000775156 8 6 -0.005340178 0.002322519 0.001613752 9 1 0.001180788 -0.000409395 -0.000775170 10 6 -0.000052243 0.003884478 -0.001276051 11 6 -0.000052138 -0.003884465 -0.001276287 12 6 0.000114496 -0.000417106 0.000885815 13 6 0.000114624 0.000417261 0.000885831 14 1 -0.000087158 -0.001079424 0.000857504 15 1 -0.000087189 0.001079450 0.000857552 16 1 0.000084529 -0.000380004 -0.000025581 17 1 0.000084584 0.000379973 -0.000025551 18 6 0.000730952 0.001048753 -0.000625013 19 1 -0.000553827 -0.000228996 0.000030952 20 1 -0.000692915 -0.000213448 0.000187206 21 6 0.000730966 -0.001048809 -0.000625257 22 1 -0.000692948 0.000213439 0.000187282 23 1 -0.000553724 0.000229019 0.000030984 ------------------------------------------------------------------- Cartesian Forces: Max 0.008431210 RMS 0.002241678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005065815 RMS 0.000916407 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 9.3726D-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 0.33015 Eigenvalues --- 0.33182 0.33195 0.33359 0.33381 0.33835 Eigenvalues --- 0.34373 0.34772 0.35908 0.36215 0.36248 Eigenvalues --- 0.38989 0.39050 0.51772 RFO step: Lambda=-5.08747871D-04 EMin= 3.65910928D-03 Quartic linear search produced a step of 0.16919. Iteration 1 RMS(Cart)= 0.00719066 RMS(Int)= 0.00008115 Iteration 2 RMS(Cart)= 0.00004981 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 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R2 2.71337 -0.00507 -0.00259 -0.01317 -0.01578 2.69759 R3 2.06818 0.00225 -0.00150 0.00870 0.00720 2.07539 R4 2.06510 0.00160 -0.00175 0.00659 0.00484 2.06994 R5 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R6 2.71338 -0.00507 -0.00259 -0.01317 -0.01578 2.69759 R7 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R8 2.92934 0.00011 -0.00273 0.00526 0.00253 2.93187 R9 2.92521 -0.00016 -0.00170 0.00066 -0.00101 2.92420 R10 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R11 2.92521 -0.00016 -0.00170 0.00067 -0.00101 2.92420 R12 2.52445 0.00257 -0.00176 0.00620 0.00438 2.52883 R13 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R14 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R15 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R16 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R17 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R18 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R19 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R20 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R21 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R22 2.06940 -0.00053 -0.00300 -0.00001 -0.00300 2.06640 R23 2.93676 0.00115 0.00241 0.00265 0.00506 2.94182 R24 2.06940 -0.00053 -0.00300 -0.00001 -0.00300 2.06640 R25 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 A1 1.88982 0.00050 -0.00174 0.00341 0.00173 1.89155 A2 1.92409 0.00046 0.00150 0.00396 0.00536 1.92945 A3 1.88913 0.00061 0.00281 0.00615 0.00878 1.89791 A4 1.88089 0.00036 0.00438 -0.00001 0.00428 1.88517 A5 1.95449 -0.00240 -0.01199 -0.01947 -0.03143 1.92305 A6 1.92409 0.00046 0.00150 0.00396 0.00536 1.92945 A7 1.88913 0.00061 0.00281 0.00615 0.00878 1.89791 A8 1.88982 0.00050 -0.00174 0.00341 0.00173 1.89155 A9 1.85559 0.00078 0.00712 0.00761 0.01488 1.87048 A10 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83174 A11 1.98562 0.00004 0.00622 -0.00610 0.00010 1.98572 A12 1.96312 -0.00019 -0.00525 -0.00185 -0.00733 1.95578 A13 1.91442 -0.00036 -0.00697 0.00027 -0.00698 1.90744 A14 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A15 1.83404 -0.00064 0.00037 -0.00260 -0.00229 1.83174 A16 1.85559 0.00078 0.00712 0.00761 0.01488 1.87047 A17 1.98562 0.00004 0.00622 -0.00610 0.00010 1.98572 A18 1.96312 -0.00019 -0.00525 -0.00185 -0.00733 1.95578 A19 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A20 1.91441 -0.00036 -0.00697 0.00027 -0.00697 1.90744 A21 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A22 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A23 2.10723 0.00143 0.00511 0.00592 0.01102 2.11826 A24 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A25 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A26 2.10723 0.00143 0.00511 0.00592 0.01102 2.11826 A27 1.90229 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A28 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A29 1.85719 -0.00085 0.00114 -0.00791 -0.00679 1.85040 A30 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A31 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A32 1.93885 0.00019 -0.00184 0.00175 -0.00008 1.93876 A33 1.90230 -0.00003 0.00018 -0.00154 -0.00134 1.90096 A34 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A35 1.85719 -0.00085 0.00114 -0.00791 -0.00679 1.85040 A36 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A37 1.88611 0.00029 0.00232 0.00020 0.00250 1.88862 A38 1.93885 0.00019 -0.00184 0.00175 -0.00008 1.93876 A39 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A40 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A41 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A42 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A43 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A44 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A45 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A46 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A47 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A48 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A49 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A50 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 D1 1.69186 0.00109 0.00813 0.01018 0.01837 1.71023 D2 -2.44817 -0.00119 -0.00395 -0.00742 -0.01148 -2.45965 D3 -0.40877 0.00004 0.00291 0.00305 0.00594 -0.40283 D4 0.24510 -0.00013 -0.00243 -0.00194 -0.00431 0.24079 D5 2.32970 -0.00029 -0.00491 -0.00171 -0.00677 2.32293 D6 -1.84461 -0.00018 -0.00529 0.00017 -0.00513 -1.84974 D7 0.40876 -0.00004 -0.00290 -0.00305 -0.00593 0.40283 D8 -1.69187 -0.00109 -0.00812 -0.01018 -0.01836 -1.71024 D9 2.44816 0.00119 0.00395 0.00742 0.01149 2.45964 D10 -2.32967 0.00029 0.00491 0.00170 0.00676 -2.32292 D11 -0.24508 0.00013 0.00243 0.00193 0.00430 -0.24078 D12 1.84463 0.00018 0.00529 -0.00018 0.00512 1.84975 D13 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D14 -2.01134 -0.00046 -0.00616 -0.00661 -0.01272 -2.02406 D15 2.13887 -0.00013 0.00727 -0.00747 -0.00022 2.13865 D16 2.01131 0.00046 0.00616 0.00662 0.01273 2.02404 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D18 -2.13298 0.00033 0.01342 -0.00085 0.01251 -2.12048 D19 -2.13890 0.00013 -0.00727 0.00747 0.00023 -2.13867 D20 2.13296 -0.00033 -0.01342 0.00086 -0.01250 2.12046 D21 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D22 -1.09809 0.00033 -0.00229 0.00127 -0.00104 -1.09912 D23 1.05623 0.00053 -0.00297 0.00629 0.00329 1.05952 D24 -3.12812 0.00045 -0.00567 0.00599 0.00028 -3.12785 D25 3.10950 -0.00043 -0.01064 -0.00462 -0.01514 3.09436 D26 -1.01937 -0.00024 -0.01132 0.00040 -0.01082 -1.03019 D27 1.07947 -0.00031 -0.01403 0.00010 -0.01383 1.06564 D28 0.94765 -0.00020 0.00155 -0.00414 -0.00260 0.94505 D29 3.10197 0.00000 0.00087 0.00088 0.00173 3.10369 D30 -1.08238 -0.00008 -0.00184 0.00058 -0.00129 -1.08367 D31 1.09811 -0.00033 0.00229 -0.00127 0.00103 1.09913 D32 -1.05621 -0.00053 0.00297 -0.00630 -0.00330 -1.05951 D33 3.12814 -0.00045 0.00567 -0.00600 -0.00028 3.12786 D34 -0.94764 0.00020 -0.00155 0.00413 0.00260 -0.94504 D35 -3.10195 0.00000 -0.00087 -0.00089 -0.00173 -3.10368 D36 1.08240 0.00008 0.00184 -0.00059 0.00128 1.08368 D37 -3.10948 0.00043 0.01064 0.00462 0.01514 -3.09435 D38 1.01939 0.00024 0.01132 -0.00041 0.01081 1.03020 D39 -1.07945 0.00031 0.01403 -0.00011 0.01382 -1.06563 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.13952 0.00002 -0.00038 0.00108 0.00071 3.14023 D42 -3.13952 -0.00002 0.00038 -0.00108 -0.00070 -3.14023 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.99750 -0.00044 0.00136 -0.00401 -0.00265 0.99484 D45 3.12371 -0.00003 -0.00091 0.00188 0.00095 3.12466 D46 -1.01395 0.00042 -0.00130 0.00602 0.00471 -1.00924 D47 -2.14607 -0.00042 0.00099 -0.00300 -0.00200 -2.14807 D48 -0.01986 -0.00001 -0.00127 0.00289 0.00161 -0.01825 D49 2.12566 0.00044 -0.00166 0.00703 0.00537 2.13103 D50 -0.99750 0.00044 -0.00136 0.00401 0.00265 -0.99485 D51 -3.12371 0.00003 0.00091 -0.00189 -0.00096 -3.12466 D52 1.01395 -0.00042 0.00130 -0.00602 -0.00472 1.00924 D53 2.14607 0.00042 -0.00099 0.00300 0.00200 2.14807 D54 0.01986 0.00001 0.00127 -0.00289 -0.00161 0.01825 D55 -2.12567 -0.00044 0.00166 -0.00703 -0.00537 -2.13103 D56 1.08017 -0.00006 0.00103 -0.00017 0.00090 1.08106 D57 -3.07911 -0.00012 0.00278 -0.00178 0.00102 -3.07810 D58 -1.04683 0.00000 0.00297 0.00096 0.00394 -1.04289 D59 -0.96068 0.00027 -0.00088 0.00559 0.00471 -0.95598 D60 1.16322 0.00021 0.00087 0.00399 0.00483 1.16805 D61 -3.08768 0.00032 0.00106 0.00673 0.00776 -3.07993 D62 -3.11989 -0.00004 -0.00188 0.00092 -0.00094 -3.12083 D63 -0.99599 -0.00011 -0.00013 -0.00069 -0.00081 -0.99680 D64 1.03630 0.00001 0.00006 0.00205 0.00211 1.03841 D65 1.04684 0.00000 -0.00297 -0.00096 -0.00395 1.04290 D66 3.07913 0.00012 -0.00278 0.00178 -0.00102 3.07810 D67 -1.08016 0.00006 -0.00103 0.00017 -0.00090 -1.08105 D68 3.08770 -0.00032 -0.00106 -0.00673 -0.00776 3.07994 D69 -1.16321 -0.00021 -0.00087 -0.00399 -0.00484 -1.16804 D70 0.96070 -0.00027 0.00088 -0.00560 -0.00471 0.95598 D71 -1.03628 -0.00001 -0.00006 -0.00205 -0.00211 -1.03840 D72 0.99600 0.00011 0.00013 0.00069 0.00081 0.99681 D73 3.11990 0.00004 0.00188 -0.00092 0.00093 3.12084 D74 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D75 -2.10613 0.00021 -0.00058 0.00320 0.00264 -2.10350 D76 2.11430 -0.00015 -0.00325 -0.00143 -0.00468 2.10962 D77 -2.11432 0.00015 0.00325 0.00144 0.00469 -2.10964 D78 2.06274 0.00036 0.00268 0.00463 0.00732 2.07006 D79 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D80 2.10611 -0.00021 0.00058 -0.00319 -0.00263 2.10349 D81 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D82 -2.06276 -0.00036 -0.00267 -0.00463 -0.00731 -2.07007 Item Value Threshold Converged? Maximum Force 0.005066 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029411 0.001800 NO RMS Displacement 0.007204 0.001200 NO Predicted change in Energy=-3.565644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.726574 1.144030 -0.286316 2 6 0 -2.334344 -0.000002 0.280400 3 1 0 -2.213385 -0.000004 1.371966 4 1 0 -3.397820 -0.000004 0.018012 5 8 0 -1.726568 -1.144029 -0.286319 6 6 0 -0.433473 -0.775733 -0.765942 7 1 0 -0.334012 -1.187319 -1.776823 8 6 0 -0.433474 0.775744 -0.765930 9 1 0 -0.334004 1.187346 -1.776805 10 6 0 0.621754 0.669084 1.486691 11 6 0 0.621759 -0.669115 1.486677 12 6 0 0.729155 -1.294302 0.113768 13 6 0 0.729147 1.294301 0.113796 14 1 0 0.552862 1.280416 2.383125 15 1 0 0.552870 -1.280466 2.383097 16 1 0 0.709366 -2.386724 0.147653 17 1 0 0.709352 2.386722 0.147703 18 6 0 2.036984 0.778382 -0.554768 19 1 0 2.104876 1.169466 -1.577691 20 1 0 2.898434 1.171673 -0.008006 21 6 0 2.036987 -0.778361 -0.554789 22 1 0 2.898441 -1.171665 -0.008044 23 1 0 2.104872 -1.169417 -1.577723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.413988 0.000000 3 H 2.072606 1.098247 0.000000 4 H 2.048046 1.095367 1.798910 0.000000 5 O 2.288059 1.413988 2.072605 2.048047 0.000000 6 C 2.363819 2.304322 2.887991 3.162861 1.427506 7 H 3.097746 3.105354 3.854430 3.744072 2.040267 8 C 1.427505 2.304321 2.887986 3.162862 2.363820 9 H 2.040265 3.105357 3.854429 3.744080 3.097755 10 C 2.980566 3.262105 2.915279 4.331475 3.456235 11 C 3.456250 3.262110 2.915288 4.331478 2.980553 12 C 3.483696 3.329866 3.452073 4.326234 2.492634 13 C 2.492637 3.329858 3.452059 4.326229 3.483688 14 H 3.512883 3.794322 3.211548 4.779239 4.266106 15 H 4.266124 3.794329 3.211563 4.779243 3.512867 16 H 4.311422 3.870173 3.967096 4.752075 2.768826 17 H 2.768825 3.870161 3.967073 4.752067 4.311413 18 C 3.790797 4.517953 4.731155 5.520060 4.234625 19 H 4.043304 4.952457 5.358685 5.847529 4.658311 20 H 4.633457 5.370099 5.422899 6.404398 5.179824 21 C 4.234626 4.517955 4.731160 5.520060 3.790795 22 H 5.179831 5.370106 5.422913 6.404403 4.633455 23 H 4.658299 4.952453 5.358687 5.847522 4.043303 6 7 8 9 10 6 C 0.000000 7 H 1.095982 0.000000 8 C 1.551477 2.210297 0.000000 9 H 2.210298 2.374665 1.095982 0.000000 10 C 2.876692 3.874306 2.489816 3.439836 0.000000 11 C 2.489814 3.439835 2.876695 3.874305 1.338198 12 C 1.547420 2.171660 2.531929 3.295929 2.398194 13 C 2.531930 3.295935 1.547420 2.171658 1.512373 14 H 3.888088 4.917462 3.338278 4.254433 1.087228 15 H 3.338275 4.254430 3.888091 4.917461 2.146866 16 H 2.176242 2.496161 3.484526 4.191197 3.337463 17 H 3.484526 4.191203 2.176242 2.496162 2.179643 18 C 2.926265 3.313461 2.479468 2.698557 2.486439 19 H 3.299387 3.397391 2.693918 2.447060 3.440998 20 H 3.932997 4.375188 3.439887 3.684773 2.769474 21 C 2.479469 2.698564 2.926260 3.313445 2.874999 22 H 3.439887 3.684777 3.932996 4.375174 3.287232 23 H 2.693914 2.447063 3.299373 3.397364 3.869155 11 12 13 14 15 11 C 0.000000 12 C 1.512373 0.000000 13 C 2.398194 2.588603 0.000000 14 H 2.146866 3.436601 2.276208 0.000000 15 H 1.087228 2.276208 3.436601 2.560881 0.000000 16 H 2.179643 1.093126 3.681234 4.297643 2.499102 17 H 3.337463 3.681234 1.093126 2.499102 4.297644 18 C 2.874997 2.540350 1.556788 3.329545 3.882332 19 H 3.869155 3.289954 2.183882 4.255481 4.909046 20 H 3.287222 3.286584 2.176161 3.351274 4.151148 21 C 2.486441 1.556788 2.540350 3.882335 3.329547 22 H 2.769482 2.176162 3.286590 4.151160 3.351283 23 H 3.440999 2.183881 3.289949 4.909045 4.255483 16 17 18 19 20 16 H 0.000000 17 H 4.773446 0.000000 18 C 3.503407 2.200644 0.000000 19 H 4.191747 2.531044 1.097236 0.000000 20 H 4.180722 2.508519 1.093491 1.758877 0.000000 21 C 2.200644 3.503407 1.556743 2.201128 2.200840 22 H 2.508517 4.180728 2.200840 2.928213 2.343339 23 H 2.531046 4.191742 2.201128 2.338883 2.928217 21 22 23 21 C 0.000000 22 H 1.093491 0.000000 23 H 1.097236 1.758877 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 8 0 1.729165 -1.144030 -0.278249 2 6 0 2.333540 0.000000 0.292091 3 1 0 2.206062 -0.000001 1.382915 4 1 0 3.398564 0.000003 0.036060 5 8 0 1.729160 1.144030 -0.278245 6 6 0 0.438953 0.775736 -0.765585 7 1 0 0.345532 1.187325 -1.777041 8 6 0 0.438954 -0.775742 -0.765578 9 1 0 0.345524 -1.187340 -1.777030 10 6 0 -0.629712 -0.669088 1.480700 11 6 0 -0.629716 0.669111 1.480690 12 6 0 -0.728909 1.294302 0.107167 13 6 0 -0.728902 -1.294301 0.107186 14 1 0 -0.566176 -1.280422 2.377527 15 1 0 -0.566184 1.280459 2.377508 16 1 0 -0.709323 2.386724 0.141172 17 1 0 -0.709310 -2.386722 0.141208 18 6 0 -2.032722 -0.778379 -0.569177 19 1 0 -2.094503 -1.169460 -1.592488 20 1 0 -2.897423 -1.171672 -0.027571 21 6 0 -2.032724 0.778364 -0.569193 22 1 0 -2.897429 1.171667 -0.027602 23 1 0 -2.094498 1.169423 -1.592513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387958 1.1642220 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 675.1334951453 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\endo complete\DONE\CT1515 Endo Product Opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000138 0.000000 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) = -500.585670288 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 8 0.001059396 -0.001003451 -0.000147191 2 6 -0.000269542 -0.000000188 -0.000765645 3 1 -0.000104594 0.000000076 0.000759445 4 1 -0.000711083 0.000000018 -0.000119267 5 8 0.001059318 0.001003649 -0.000147464 6 6 -0.001285476 -0.001192292 0.000417933 7 1 -0.000100916 -0.000153427 -0.000575586 8 6 -0.001285446 0.001192195 0.000417780 9 1 -0.000100961 0.000153394 -0.000575602 10 6 0.000160617 0.001030013 -0.000226042 11 6 0.000160781 -0.001030026 -0.000226045 12 6 0.000287488 0.000623850 0.000754665 13 6 0.000287518 -0.000623854 0.000754653 14 1 -0.000027308 -0.000409678 -0.000182520 15 1 -0.000027297 0.000409678 -0.000182510 16 1 -0.000008622 -0.000485895 0.000036095 17 1 -0.000008602 0.000485900 0.000036107 18 6 -0.000020456 -0.000312510 -0.000024956 19 1 0.000016212 -0.000056614 -0.000164596 20 1 0.000461607 -0.000083635 0.000175114 21 6 -0.000020446 0.000312535 -0.000024937 22 1 0.000461579 0.000083645 0.000175163 23 1 0.000016233 0.000056616 -0.000164595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285476 RMS 0.000528776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845355 RMS 0.000256479 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 2.5723D-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 0.02915 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 0.08308 Eigenvalues --- 0.08389 0.08822 0.09071 0.09870 0.10130 Eigenvalues --- 0.11743 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 --- 0.30091 0.32585 0.32905 0.33015 0.33094 Eigenvalues --- 0.33181 0.33195 0.33357 0.33381 0.33835 Eigenvalues --- 0.34083 0.35495 0.35901 0.36215 0.36487 Eigenvalues --- 0.37867 0.39060 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24239388D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07045 -0.07045 Iteration 1 RMS(Cart)= 0.00577544 RMS(Int)= 0.00002402 Iteration 2 RMS(Cart)= 0.00002853 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 R2 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R3 2.07539 0.00075 0.00051 0.00221 0.00272 2.07810 R4 2.06994 0.00072 0.00034 0.00211 0.00245 2.07239 R5 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 R6 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R7 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R8 2.93187 0.00063 0.00018 0.00268 0.00285 2.93472 R9 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R10 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R11 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R12 2.52883 0.00035 0.00031 0.00052 0.00082 2.52965 R13 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R14 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R15 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R16 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R17 2.06571 0.00049 -0.00002 0.00126 0.00124 2.06695 R18 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R19 2.06571 0.00049 -0.00002 0.00126 0.00124 2.06695 R20 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R21 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R22 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R23 2.94182 -0.00027 0.00036 -0.00129 -0.00093 2.94089 R24 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R25 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 A1 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A2 1.92945 0.00011 0.00038 0.00007 0.00045 1.92991 A3 1.89791 0.00027 0.00062 0.00142 0.00204 1.89995 A4 1.88517 -0.00064 0.00030 -0.00121 -0.00094 1.88423 A5 1.92305 -0.00013 -0.00221 -0.00172 -0.00393 1.91913 A6 1.92945 0.00011 0.00038 0.00007 0.00046 1.92991 A7 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A8 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A9 1.87048 -0.00010 0.00105 -0.00091 0.00015 1.87062 A10 1.83174 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A11 1.98572 0.00045 0.00001 0.00326 0.00328 1.98900 A12 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A13 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A14 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A15 1.83174 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A16 1.87047 -0.00010 0.00105 -0.00091 0.00015 1.87062 A17 1.98572 0.00045 0.00001 0.00326 0.00328 1.98900 A18 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A19 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A20 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A21 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A22 2.16795 -0.00028 -0.00090 -0.00194 -0.00285 2.16511 A23 2.11826 0.00021 0.00078 0.00184 0.00262 2.12088 A24 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A25 2.16795 -0.00028 -0.00090 -0.00194 -0.00285 2.16511 A26 2.11826 0.00021 0.00078 0.00184 0.00262 2.12088 A27 1.90095 0.00010 -0.00009 0.00044 0.00035 1.90131 A28 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A29 1.85040 0.00011 -0.00048 0.00114 0.00066 1.85106 A30 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A31 1.88862 -0.00017 0.00018 -0.00061 -0.00043 1.88819 A32 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A33 1.90096 0.00010 -0.00009 0.00044 0.00035 1.90131 A34 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A35 1.85040 0.00011 -0.00048 0.00114 0.00066 1.85106 A36 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A37 1.88862 -0.00017 0.00018 -0.00061 -0.00043 1.88819 A38 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A39 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A40 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A41 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A42 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A43 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A44 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A45 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A46 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A47 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A48 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A49 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A50 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 D1 1.71023 0.00008 0.00129 0.01242 0.01371 1.72393 D2 -2.45965 0.00016 -0.00081 0.01125 0.01044 -2.44921 D3 -0.40283 0.00028 0.00042 0.01305 0.01347 -0.38937 D4 0.24079 -0.00007 -0.00030 -0.00737 -0.00769 0.23311 D5 2.32293 -0.00017 -0.00048 -0.00923 -0.00972 2.31321 D6 -1.84974 0.00005 -0.00036 -0.00749 -0.00785 -1.85759 D7 0.40283 -0.00028 -0.00042 -0.01305 -0.01347 0.38936 D8 -1.71024 -0.00008 -0.00129 -0.01241 -0.01370 -1.72394 D9 2.45964 -0.00016 0.00081 -0.01125 -0.01044 2.44920 D10 -2.32292 0.00017 0.00048 0.00923 0.00972 -2.31320 D11 -0.24078 0.00007 0.00030 0.00737 0.00768 -0.23309 D12 1.84975 -0.00005 0.00036 0.00748 0.00785 1.85760 D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D14 -2.02406 0.00024 -0.00090 0.00199 0.00110 -2.02297 D15 2.13865 0.00029 -0.00002 0.00289 0.00287 2.14152 D16 2.02404 -0.00024 0.00090 -0.00199 -0.00109 2.02295 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D18 -2.12048 0.00005 0.00088 0.00090 0.00178 -2.11870 D19 -2.13867 -0.00029 0.00002 -0.00288 -0.00286 -2.14154 D20 2.12046 -0.00005 -0.00088 -0.00089 -0.00177 2.11869 D21 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.09912 0.00010 -0.00007 -0.00014 -0.00021 -1.09933 D23 1.05952 0.00012 0.00023 -0.00050 -0.00026 1.05926 D24 -3.12785 0.00020 0.00002 -0.00025 -0.00022 -3.12807 D25 3.09436 -0.00007 -0.00107 -0.00132 -0.00238 3.09197 D26 -1.03019 -0.00005 -0.00076 -0.00168 -0.00244 -1.03262 D27 1.06564 0.00003 -0.00097 -0.00142 -0.00240 1.06324 D28 0.94505 -0.00005 -0.00018 0.00021 0.00002 0.94508 D29 3.10369 -0.00004 0.00012 -0.00015 -0.00003 3.10366 D30 -1.08367 0.00004 -0.00009 0.00011 0.00001 -1.08366 D31 1.09913 -0.00010 0.00007 0.00014 0.00020 1.09934 D32 -1.05951 -0.00012 -0.00023 0.00050 0.00026 -1.05925 D33 3.12786 -0.00020 -0.00002 0.00024 0.00022 3.12807 D34 -0.94504 0.00005 0.00018 -0.00021 -0.00003 -0.94507 D35 -3.10368 0.00004 -0.00012 0.00014 0.00003 -3.10366 D36 1.08368 -0.00004 0.00009 -0.00011 -0.00002 1.08366 D37 -3.09435 0.00007 0.00107 0.00132 0.00238 -3.09197 D38 1.03020 0.00005 0.00076 0.00167 0.00243 1.03263 D39 -1.06563 -0.00003 0.00097 0.00142 0.00239 -1.06323 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14023 -0.00001 0.00005 0.00141 0.00146 -3.14150 D42 -3.14023 0.00001 -0.00005 -0.00141 -0.00146 3.14150 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.99484 0.00008 -0.00019 0.00083 0.00064 0.99548 D45 3.12466 0.00003 0.00007 0.00049 0.00056 3.12522 D46 -1.00924 -0.00001 0.00033 -0.00042 -0.00009 -1.00933 D47 -2.14807 0.00007 -0.00014 0.00219 0.00205 -2.14602 D48 -0.01825 0.00002 0.00011 0.00186 0.00197 -0.01628 D49 2.13103 -0.00002 0.00038 0.00094 0.00132 2.13236 D50 -0.99485 -0.00008 0.00019 -0.00083 -0.00064 -0.99548 D51 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12522 D52 1.00924 0.00001 -0.00033 0.00042 0.00009 1.00933 D53 2.14807 -0.00007 0.00014 -0.00219 -0.00205 2.14602 D54 0.01825 -0.00002 -0.00011 -0.00186 -0.00197 0.01628 D55 -2.13103 0.00002 -0.00038 -0.00094 -0.00132 -2.13236 D56 1.08106 0.00010 0.00006 0.00051 0.00057 1.08163 D57 -3.07810 -0.00004 0.00007 -0.00062 -0.00055 -3.07864 D58 -1.04289 0.00010 0.00028 0.00143 0.00171 -1.04118 D59 -0.95598 0.00001 0.00033 -0.00030 0.00003 -0.95594 D60 1.16805 -0.00013 0.00034 -0.00142 -0.00108 1.16697 D61 -3.07993 0.00001 0.00055 0.00063 0.00117 -3.07875 D62 -3.12083 0.00008 -0.00007 0.00069 0.00063 -3.12020 D63 -0.99680 -0.00006 -0.00006 -0.00043 -0.00049 -0.99729 D64 1.03841 0.00008 0.00015 0.00162 0.00177 1.04017 D65 1.04290 -0.00010 -0.00028 -0.00143 -0.00171 1.04119 D66 3.07810 0.00004 -0.00007 0.00061 0.00054 3.07865 D67 -1.08105 -0.00010 -0.00006 -0.00051 -0.00057 -1.08163 D68 3.07994 -0.00001 -0.00055 -0.00063 -0.00118 3.07876 D69 -1.16804 0.00013 -0.00034 0.00142 0.00108 -1.16697 D70 0.95598 -0.00001 -0.00033 0.00029 -0.00004 0.95595 D71 -1.03840 -0.00008 -0.00015 -0.00162 -0.00177 -1.04017 D72 0.99681 0.00006 0.00006 0.00043 0.00048 0.99729 D73 3.12084 -0.00008 0.00007 -0.00070 -0.00063 3.12021 D74 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10350 -0.00009 0.00019 -0.00133 -0.00114 -2.10464 D76 2.10962 0.00002 -0.00033 -0.00010 -0.00043 2.10920 D77 -2.10964 -0.00002 0.00033 0.00010 0.00043 -2.10921 D78 2.07006 -0.00011 0.00052 -0.00123 -0.00071 2.06934 D79 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10349 0.00009 -0.00019 0.00133 0.00115 2.10463 D81 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.07007 0.00011 -0.00052 0.00123 0.00072 -2.06935 Item Value Threshold Converged? Maximum Force 0.000845 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.045478 0.001800 NO RMS Displacement 0.005775 0.001200 NO Predicted change in Energy=-3.115451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.727012 1.142973 -0.282886 2 6 0 -2.342730 -0.000003 0.275263 3 1 0 -2.237451 -0.000008 1.369896 4 1 0 -3.404634 -0.000004 0.001345 5 8 0 -1.727007 -1.142972 -0.282896 6 6 0 -0.435015 -0.776488 -0.761885 7 1 0 -0.336369 -1.186994 -1.774254 8 6 0 -0.435016 0.776500 -0.761872 9 1 0 -0.336365 1.187024 -1.774233 10 6 0 0.628023 0.669302 1.488065 11 6 0 0.628027 -0.669332 1.488051 12 6 0 0.731619 -1.294432 0.115884 13 6 0 0.731613 1.294431 0.115911 14 1 0 0.560151 1.277825 2.385949 15 1 0 0.560158 -1.277874 2.385922 16 1 0 0.712440 -2.387505 0.150280 17 1 0 0.712429 2.387504 0.150330 18 6 0 2.038574 0.778135 -0.556093 19 1 0 2.103651 1.168209 -1.579724 20 1 0 2.902943 1.169689 -0.011711 21 6 0 2.038576 -0.778115 -0.556111 22 1 0 2.902949 -1.169680 -0.011743 23 1 0 2.103650 -1.168164 -1.579752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.413164 0.000000 3 H 2.073317 1.099685 0.000000 4 H 2.049780 1.096663 1.798680 0.000000 5 O 2.285945 1.413165 2.073317 2.049781 0.000000 6 C 2.362843 2.306075 2.897618 3.162923 1.425828 7 H 3.096258 3.104022 3.861182 3.738442 2.039598 8 C 1.425827 2.306074 2.897615 3.162923 2.362843 9 H 2.039597 3.104024 3.861181 3.738447 3.096264 10 C 2.984430 3.277839 2.944975 4.349784 3.459307 11 C 3.459318 3.277843 2.944982 4.349787 2.984422 12 C 3.484943 3.339546 3.473249 4.335579 2.495357 13 C 2.495359 3.339541 3.473239 4.335576 3.484938 14 H 3.517383 3.809797 3.239104 4.799864 4.267796 15 H 4.267808 3.809803 3.239115 4.799868 3.517373 16 H 4.313101 3.879414 3.986160 4.761580 2.772618 17 H 2.772617 3.879406 3.986144 4.761574 4.313095 18 C 3.793071 4.526861 4.753875 5.526730 4.236140 19 H 4.044305 4.957418 5.376816 5.848563 4.658031 20 H 4.637967 5.382158 5.449833 6.415129 5.182507 21 C 4.236141 4.526863 4.753879 5.526730 3.793070 22 H 5.182512 5.382162 5.449842 6.415132 4.637966 23 H 4.658024 4.957416 5.376818 5.848560 4.044305 6 7 8 9 10 6 C 0.000000 7 H 1.096876 0.000000 8 C 1.552987 2.211324 0.000000 9 H 2.211325 2.374018 1.096876 0.000000 10 C 2.877956 3.875385 2.490735 3.441027 0.000000 11 C 2.490733 3.441027 2.877958 3.875384 1.338634 12 C 1.549122 2.173651 2.533821 3.297082 2.397887 13 C 2.533821 3.297086 1.549122 2.173650 1.511398 14 H 3.888369 4.917963 3.339230 4.256653 1.086785 15 H 3.339228 4.256651 3.888371 4.917963 2.145285 16 H 2.178090 2.499012 3.487063 4.192971 3.337793 17 H 3.487063 4.192974 2.178090 2.499012 2.179192 18 C 2.928796 3.314514 2.482135 2.700257 2.485976 19 H 3.300837 3.396839 2.695765 2.447829 3.440598 20 H 3.936030 4.376489 3.443735 3.687805 2.770375 21 C 2.482136 2.700262 2.928793 3.314504 2.874602 22 H 3.443736 3.687808 3.936029 4.376480 3.287335 23 H 2.695762 2.447831 3.300829 3.396823 3.868495 11 12 13 14 15 11 C 0.000000 12 C 1.511398 0.000000 13 C 2.397887 2.588863 0.000000 14 H 2.145285 3.434982 2.276565 0.000000 15 H 1.086785 2.276565 3.434982 2.555699 0.000000 16 H 2.179192 1.093783 3.682147 4.296051 2.500513 17 H 3.337794 3.682147 1.093783 2.500513 4.296051 18 C 2.874600 2.540712 1.557658 3.330320 3.881795 19 H 3.868496 3.289704 2.184856 4.256872 4.908363 20 H 3.287328 3.286765 2.178652 3.353974 4.150644 21 C 2.485977 1.557658 2.540712 3.881797 3.330321 22 H 2.770380 2.178653 3.286768 4.150652 3.353979 23 H 3.440598 2.184855 3.289701 4.908363 4.256874 16 17 18 19 20 16 H 0.000000 17 H 4.775009 0.000000 18 C 3.504122 2.201763 0.000000 19 H 4.191835 2.532837 1.097366 0.000000 20 H 4.180691 2.511510 1.093984 1.759981 0.000000 21 C 2.201763 3.504122 1.556251 2.200044 2.199419 22 H 2.511509 4.180695 2.199419 2.926289 2.339369 23 H 2.532838 4.191832 2.200044 2.336372 2.926291 21 22 23 21 C 0.000000 22 H 1.093984 0.000000 23 H 1.097366 1.759981 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 8 0 1.730308 -1.142973 -0.274371 2 6 0 2.342202 0.000001 0.287974 3 1 0 2.229453 0.000000 1.381863 4 1 0 3.405951 0.000002 0.021311 5 8 0 1.730304 1.142973 -0.274369 6 6 0 0.441612 0.776492 -0.762169 7 1 0 0.349879 1.187003 -1.775185 8 6 0 0.441612 -0.776496 -0.762164 9 1 0 0.349874 -1.187015 -1.775176 10 6 0 -0.636761 -0.669309 1.480465 11 6 0 -0.636764 0.669325 1.480458 12 6 0 -0.730987 1.294432 0.107618 13 6 0 -0.730982 -1.294431 0.107632 14 1 0 -0.575020 -1.277836 2.378788 15 1 0 -0.575026 1.277862 2.378774 16 1 0 -0.712043 2.387505 0.142151 17 1 0 -0.712034 -2.387504 0.142176 18 6 0 -2.033325 -0.778131 -0.573274 19 1 0 -2.091413 -1.168199 -1.597328 20 1 0 -2.901391 -1.169687 -0.034808 21 6 0 -2.033326 0.778120 -0.573285 22 1 0 -2.901395 1.169682 -0.034828 23 1 0 -2.091411 1.168173 -1.597344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401194 1.1612029 1.0588846 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 674.8119122206 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\endo complete\DONE\CT1515 Endo Product 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) = -500.585700989 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 8 0.000521344 0.000199932 0.000156238 2 6 -0.000236817 -0.000000078 0.000267455 3 1 0.000110188 0.000000011 0.000057625 4 1 0.000063099 -0.000000031 -0.000272946 5 8 0.000521224 -0.000199833 0.000156105 6 6 -0.000250475 -0.000267626 -0.000239719 7 1 -0.000015734 -0.000036002 -0.000066663 8 6 -0.000250436 0.000267615 -0.000239802 9 1 -0.000015756 0.000035960 -0.000066701 10 6 -0.000130988 0.000139827 -0.000073721 11 6 -0.000131002 -0.000139802 -0.000073702 12 6 0.000091385 -0.000002588 0.000342692 13 6 0.000091388 0.000002590 0.000342680 14 1 0.000003235 -0.000024526 -0.000076638 15 1 0.000003239 0.000024526 -0.000076635 16 1 0.000005183 -0.000089900 -0.000029086 17 1 0.000005197 0.000089902 -0.000029067 18 6 -0.000250330 -0.000136869 -0.000058808 19 1 0.000038961 0.000046492 -0.000024527 20 1 0.000019232 0.000070104 0.000044299 21 6 -0.000250330 0.000136886 -0.000058874 22 1 0.000019203 -0.000070106 0.000044332 23 1 0.000038991 -0.000046485 -0.000024534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521344 RMS 0.000163694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389008 RMS 0.000088599 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 1.2492D-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 0.21747 0.23609 0.24235 Eigenvalues --- 0.25347 0.25538 0.27289 0.28069 0.28750 Eigenvalues --- 0.29837 0.32514 0.32905 0.33015 0.33088 Eigenvalues --- 0.33192 0.33195 0.33348 0.33381 0.33759 Eigenvalues --- 0.33925 0.34909 0.35920 0.36215 0.36249 Eigenvalues --- 0.37300 0.39087 0.51350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00492894D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98095 0.03811 -0.01906 Iteration 1 RMS(Cart)= 0.00125060 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000252 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 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67065 R2 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R3 2.07810 0.00007 0.00009 0.00042 0.00050 2.07861 R4 2.07239 0.00001 0.00005 0.00025 0.00029 2.07269 R5 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67065 R6 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R7 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R8 2.93472 0.00026 -0.00001 0.00178 0.00178 2.93650 R9 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R10 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R11 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R12 2.52965 0.00013 0.00007 0.00019 0.00025 2.52991 R13 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R14 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R15 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R16 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R17 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R18 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R19 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R20 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R21 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R22 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06757 R23 2.94089 0.00007 0.00011 -0.00035 -0.00023 2.94065 R24 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06757 R25 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 A1 1.89611 -0.00013 -0.00005 0.00092 0.00086 1.89697 A2 1.92991 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A3 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A4 1.88423 0.00010 0.00010 0.00054 0.00063 1.88486 A5 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92002 A6 1.92991 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A7 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A8 1.89611 -0.00013 -0.00005 0.00092 0.00086 1.89697 A9 1.87062 0.00007 0.00028 0.00062 0.00091 1.87153 A10 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A11 1.98900 -0.00024 -0.00006 -0.00201 -0.00207 1.98693 A12 1.95439 -0.00002 -0.00011 0.00062 0.00050 1.95490 A13 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A14 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A15 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A16 1.87062 0.00007 0.00028 0.00062 0.00091 1.87153 A17 1.98900 -0.00024 -0.00006 -0.00201 -0.00207 1.98693 A18 1.95439 -0.00002 -0.00011 0.00062 0.00050 1.95490 A19 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A20 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A21 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A22 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A23 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A24 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A25 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A26 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A27 1.90131 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A28 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A29 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A30 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A31 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A32 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A33 1.90131 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A34 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A35 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A36 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A37 1.88819 0.00005 0.00006 0.00070 0.00075 1.88894 A38 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A39 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A40 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A41 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A42 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A43 1.93419 0.00003 0.00000 0.00021 0.00020 1.93440 A44 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A45 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A46 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A47 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A48 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A49 1.93419 0.00003 0.00000 0.00021 0.00020 1.93440 A50 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 D1 1.72393 0.00001 0.00009 0.00563 0.00572 1.72965 D2 -2.44921 0.00016 -0.00042 0.00675 0.00633 -2.44288 D3 -0.38937 0.00005 -0.00014 0.00551 0.00537 -0.38399 D4 0.23311 -0.00004 0.00006 -0.00328 -0.00321 0.22989 D5 2.31321 0.00002 0.00006 -0.00224 -0.00218 2.31103 D6 -1.85759 0.00004 0.00005 -0.00190 -0.00185 -1.85944 D7 0.38936 -0.00005 0.00014 -0.00551 -0.00537 0.38399 D8 -1.72394 -0.00001 -0.00009 -0.00563 -0.00572 -1.72966 D9 2.44920 -0.00016 0.00042 -0.00674 -0.00633 2.44288 D10 -2.31320 -0.00002 -0.00006 0.00223 0.00218 -2.31102 D11 -0.23309 0.00004 -0.00006 0.00327 0.00321 -0.22989 D12 1.85760 -0.00004 -0.00005 0.00190 0.00184 1.85944 D13 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.02297 -0.00013 -0.00026 -0.00108 -0.00134 -2.02431 D15 2.14152 -0.00023 -0.00006 -0.00249 -0.00255 2.13898 D16 2.02295 0.00013 0.00026 0.00108 0.00134 2.02430 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.11870 -0.00011 0.00020 -0.00141 -0.00120 -2.11991 D19 -2.14154 0.00023 0.00006 0.00249 0.00255 -2.13899 D20 2.11869 0.00011 -0.00020 0.00141 0.00121 2.11990 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.09933 0.00005 -0.00002 0.00182 0.00180 -1.09753 D23 1.05926 0.00004 0.00007 0.00155 0.00161 1.06087 D24 -3.12807 0.00005 0.00001 0.00144 0.00145 -3.12662 D25 3.09197 0.00004 -0.00024 0.00169 0.00145 3.09342 D26 -1.03262 0.00003 -0.00016 0.00142 0.00126 -1.03136 D27 1.06324 0.00004 -0.00022 0.00131 0.00109 1.06433 D28 0.94508 0.00001 -0.00005 0.00048 0.00042 0.94550 D29 3.10366 0.00000 0.00003 0.00020 0.00024 3.10390 D30 -1.08366 0.00001 -0.00002 0.00010 0.00007 -1.08359 D31 1.09934 -0.00005 0.00002 -0.00182 -0.00180 1.09753 D32 -1.05925 -0.00004 -0.00007 -0.00155 -0.00162 -1.06087 D33 3.12807 -0.00005 -0.00001 -0.00144 -0.00145 3.12662 D34 -0.94507 -0.00001 0.00005 -0.00048 -0.00043 -0.94550 D35 -3.10366 0.00000 -0.00003 -0.00021 -0.00024 -3.10390 D36 1.08366 -0.00001 0.00002 -0.00010 -0.00007 1.08359 D37 -3.09197 -0.00004 0.00024 -0.00169 -0.00145 -3.09342 D38 1.03263 -0.00003 0.00016 -0.00142 -0.00126 1.03137 D39 -1.06323 -0.00004 0.00022 -0.00131 -0.00109 -1.06433 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.14150 -0.00004 -0.00001 -0.00002 -0.00004 -3.14153 D42 3.14150 0.00004 0.00001 0.00002 0.00004 3.14153 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.99548 0.00003 -0.00006 0.00079 0.00073 0.99622 D45 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D46 -1.00933 0.00010 0.00009 0.00092 0.00101 -1.00832 D47 -2.14602 0.00000 -0.00008 0.00077 0.00070 -2.14532 D48 -0.01628 -0.00002 -0.00001 0.00025 0.00024 -0.01604 D49 2.13236 0.00006 0.00008 0.00090 0.00098 2.13333 D50 -0.99548 -0.00003 0.00006 -0.00080 -0.00073 -0.99622 D51 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D52 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D53 2.14602 0.00000 0.00008 -0.00077 -0.00070 2.14532 D54 0.01628 0.00002 0.00001 -0.00025 -0.00024 0.01604 D55 -2.13236 -0.00006 -0.00008 -0.00090 -0.00098 -2.13333 D56 1.08163 0.00002 0.00001 0.00020 0.00021 1.08184 D57 -3.07864 0.00000 0.00003 0.00000 0.00003 -3.07861 D58 -1.04118 -0.00004 0.00004 -0.00034 -0.00030 -1.04148 D59 -0.95594 0.00009 0.00009 0.00084 0.00093 -0.95502 D60 1.16697 0.00008 0.00011 0.00064 0.00075 1.16772 D61 -3.07875 0.00003 0.00013 0.00030 0.00042 -3.07833 D62 -3.12020 0.00002 -0.00003 0.00004 0.00001 -3.12019 D63 -0.99729 0.00000 -0.00001 -0.00016 -0.00017 -0.99746 D64 1.04017 -0.00004 0.00001 -0.00050 -0.00050 1.03967 D65 1.04119 0.00004 -0.00004 0.00034 0.00030 1.04148 D66 3.07865 0.00000 -0.00003 0.00000 -0.00003 3.07861 D67 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08184 D68 3.07876 -0.00003 -0.00013 -0.00030 -0.00042 3.07833 D69 -1.16697 -0.00008 -0.00011 -0.00064 -0.00076 -1.16772 D70 0.95595 -0.00009 -0.00009 -0.00084 -0.00093 0.95502 D71 -1.04017 0.00004 -0.00001 0.00050 0.00049 -1.03967 D72 0.99729 0.00000 0.00001 0.00016 0.00016 0.99746 D73 3.12021 -0.00002 0.00003 -0.00004 -0.00001 3.12020 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10464 0.00005 0.00007 0.00030 0.00037 -2.10427 D76 2.10920 0.00004 -0.00008 0.00057 0.00049 2.10969 D77 -2.10921 -0.00004 0.00008 -0.00057 -0.00049 -2.10969 D78 2.06934 0.00001 0.00015 -0.00027 -0.00012 2.06923 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10463 -0.00005 -0.00007 -0.00030 -0.00037 2.10426 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.06935 -0.00001 -0.00015 0.00027 0.00012 -2.06923 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005769 0.001800 NO RMS Displacement 0.001251 0.001200 NO Predicted change in Energy=-5.001590D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.724877 1.143304 -0.279871 2 6 0 -2.341887 -0.000004 0.276384 3 1 0 -2.239866 -0.000011 1.371594 4 1 0 -3.402865 -0.000004 -0.001708 5 8 0 -1.724872 -1.143302 -0.279885 6 6 0 -0.434808 -0.776957 -0.762018 7 1 0 -0.337468 -1.188047 -1.774481 8 6 0 -0.434810 0.776970 -0.762004 9 1 0 -0.337467 1.188079 -1.774459 10 6 0 0.627097 0.669370 1.487398 11 6 0 0.627101 -0.669399 1.487384 12 6 0 0.732048 -1.294665 0.115770 13 6 0 0.732043 1.294665 0.115797 14 1 0 0.558338 1.277437 2.385356 15 1 0 0.558344 -1.277485 2.385330 16 1 0 0.713123 -2.387917 0.150059 17 1 0 0.713114 2.387916 0.150108 18 6 0 2.038576 0.778073 -0.556467 19 1 0 2.103853 1.168377 -1.580067 20 1 0 2.903025 1.169612 -0.011940 21 6 0 2.038578 -0.778054 -0.556485 22 1 0 2.903030 -1.169603 -0.011970 23 1 0 2.103854 -1.168334 -1.580094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.413249 0.000000 3 H 2.073577 1.099951 0.000000 4 H 2.049432 1.096818 1.799590 0.000000 5 O 2.286606 1.413250 2.073576 2.049433 0.000000 6 C 2.363079 2.306271 2.900721 3.160868 1.425105 7 H 3.097412 3.104060 3.863721 3.735081 2.039782 8 C 1.425105 2.306270 2.900719 3.160869 2.363080 9 H 2.039781 3.104062 3.863720 3.735084 3.097416 10 C 2.979871 3.275589 2.946347 4.348114 3.455551 11 C 3.455557 3.275591 2.946351 4.348116 2.979866 12 C 3.483777 3.339314 3.476420 4.334450 2.493173 13 C 2.493174 3.339311 3.476414 4.334448 3.483774 14 H 3.512050 3.806695 3.238756 4.798027 4.263396 15 H 4.263404 3.806698 3.238762 4.798030 3.512044 16 H 4.312563 3.879584 3.989284 4.760937 2.770873 17 H 2.770873 3.879579 3.989275 4.760934 4.312560 18 C 3.791237 4.526312 4.756880 5.524712 4.234587 19 H 4.043552 4.957432 5.380086 5.846390 4.657625 20 H 4.635726 5.381472 5.452662 6.413452 5.180618 21 C 4.234587 4.526313 4.756882 5.524712 3.791236 22 H 5.180621 5.381474 5.452667 6.413453 4.635726 23 H 4.657620 4.957430 5.380088 5.846388 4.043551 6 7 8 9 10 6 C 0.000000 7 H 1.097065 0.000000 8 C 1.553927 2.212663 0.000000 9 H 2.212663 2.376126 1.097065 0.000000 10 C 2.877391 3.875595 2.489786 3.440807 0.000000 11 C 2.489785 3.440807 2.877392 3.875595 1.338769 12 C 1.549222 2.174461 2.534506 3.298613 2.397876 13 C 2.534506 3.298615 1.549222 2.174460 1.511058 14 H 3.887524 4.917858 3.338067 4.256115 1.086648 15 H 3.338065 4.256114 3.887525 4.917858 2.145053 16 H 2.178261 2.499457 3.487997 4.194670 3.338095 17 H 3.487996 4.194672 2.178261 2.499457 2.179253 18 C 2.928822 3.315836 2.481912 2.701331 2.486257 19 H 3.301262 3.398614 2.695781 2.449126 3.440807 20 H 3.936100 4.377887 3.443531 3.688848 2.770939 21 C 2.481912 2.701334 2.928821 3.315830 2.874851 22 H 3.443532 3.688850 3.936099 4.377882 3.287825 23 H 2.695780 2.449127 3.301257 3.398604 3.868781 11 12 13 14 15 11 C 0.000000 12 C 1.511058 0.000000 13 C 2.397876 2.589330 0.000000 14 H 2.145053 3.434662 2.276262 0.000000 15 H 1.086648 2.276262 3.434662 2.554922 0.000000 16 H 2.179252 1.093953 3.682789 4.295967 2.500690 17 H 3.338095 3.682789 1.093953 2.500690 4.295967 18 C 2.874851 2.540701 1.557510 3.330885 3.882084 19 H 3.868782 3.290029 2.184895 4.257357 4.908687 20 H 3.287821 3.286657 2.178330 3.355028 4.151231 21 C 2.486257 1.557509 2.540701 3.882085 3.330885 22 H 2.770942 2.178330 3.286659 4.151235 3.355031 23 H 3.440807 2.184895 3.290027 4.908687 4.257358 16 17 18 19 20 16 H 0.000000 17 H 4.775832 0.000000 18 C 3.504211 2.201748 0.000000 19 H 4.192217 2.532773 1.097431 0.000000 20 H 4.180660 2.511222 1.094113 1.760028 0.000000 21 C 2.201747 3.504211 1.556127 2.200131 2.199363 22 H 2.511222 4.180663 2.199364 2.926391 2.339214 23 H 2.532773 4.192215 2.200131 2.336711 2.926392 21 22 23 21 C 0.000000 22 H 1.094113 0.000000 23 H 1.097431 1.760028 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 8 0 1.728219 -1.143303 -0.273804 2 6 0 2.342069 0.000000 0.285946 3 1 0 2.233846 0.000000 1.380560 4 1 0 3.404605 0.000001 0.013868 5 8 0 1.728216 1.143303 -0.273802 6 6 0 0.440904 0.776962 -0.763238 7 1 0 0.349300 1.188059 -1.776233 8 6 0 0.440904 -0.776965 -0.763234 9 1 0 0.349297 -1.188067 -1.776227 10 6 0 -0.633728 -0.669379 1.480117 11 6 0 -0.633730 0.669389 1.480112 12 6 0 -0.730906 1.294665 0.107931 13 6 0 -0.730903 -1.294665 0.107939 14 1 0 -0.570058 -1.277453 2.378446 15 1 0 -0.570061 1.277469 2.378438 16 1 0 -0.712175 2.387917 0.142334 17 1 0 -0.712170 -2.387916 0.142350 18 6 0 -2.033607 -0.778067 -0.571712 19 1 0 -2.093085 -1.168364 -1.595667 20 1 0 -2.901127 -1.169609 -0.032093 21 6 0 -2.033608 0.778060 -0.571718 22 1 0 -2.901130 1.169606 -0.032106 23 1 0 -2.093083 1.168348 -1.595678 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400972 1.1621975 1.0594354 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 674.9015655014 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\endo complete\DONE\CT1515 Endo Product 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) = -500.585707267 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 8 0.000131253 0.000128779 0.000146824 2 6 -0.000413113 -0.000000038 0.000182437 3 1 0.000073058 0.000000016 -0.000133269 4 1 0.000081095 -0.000000019 -0.000077879 5 8 0.000131185 -0.000128723 0.000146714 6 6 0.000019950 0.000048113 -0.000167255 7 1 -0.000001185 0.000042421 0.000021639 8 6 0.000019962 -0.000048129 -0.000167301 9 1 -0.000001195 -0.000042450 0.000021609 10 6 -0.000024684 -0.000093311 0.000003237 11 6 -0.000024656 0.000093328 0.000003257 12 6 0.000076838 -0.000025929 0.000001824 13 6 0.000076854 0.000025941 0.000001825 14 1 -0.000011795 0.000043675 -0.000011568 15 1 -0.000011792 -0.000043683 -0.000011564 16 1 -0.000004361 0.000022066 -0.000017262 17 1 -0.000004358 -0.000022070 -0.000017258 18 6 -0.000059579 -0.000033960 0.000039095 19 1 0.000010014 0.000025454 0.000013945 20 1 -0.000006966 0.000023195 -0.000016037 21 6 -0.000059574 0.000033971 0.000039051 22 1 -0.000006979 -0.000023198 -0.000016014 23 1 0.000010029 -0.000025450 0.000013950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413113 RMS 0.000082542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132330 RMS 0.000032252 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= -6.28D-06 DEPred=-5.00D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.4853D-01 5.4152D-02 Trust test= 1.26D+00 RLast= 1.81D-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 0.07886 0.08383 Eigenvalues --- 0.08481 0.08778 0.09207 0.10140 0.10340 Eigenvalues --- 0.11747 0.12151 0.12550 0.15289 0.16000 Eigenvalues --- 0.16853 0.18523 0.21838 0.23931 0.24232 Eigenvalues --- 0.25538 0.25942 0.27255 0.28070 0.28822 Eigenvalues --- 0.29994 0.32706 0.32905 0.33015 0.33083 Eigenvalues --- 0.33195 0.33198 0.33362 0.33381 0.33864 Eigenvalues --- 0.34501 0.35551 0.35932 0.36215 0.37137 Eigenvalues --- 0.39098 0.39458 0.52142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.34339337D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39883 -0.35953 -0.06193 0.02264 Iteration 1 RMS(Cart)= 0.00120371 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67065 0.00013 0.00034 0.00009 0.00043 2.67108 R2 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69277 R3 2.07861 -0.00012 0.00014 -0.00038 -0.00024 2.07837 R4 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R5 2.67065 0.00013 0.00034 0.00009 0.00043 2.67108 R6 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69277 R7 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R8 2.93650 -0.00006 0.00076 -0.00055 0.00022 2.93671 R9 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R10 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R11 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R12 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R13 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R14 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R15 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R16 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R17 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R18 2.94327 -0.00006 -0.00004 -0.00031 -0.00036 2.94291 R19 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R20 2.94327 -0.00006 -0.00004 -0.00031 -0.00036 2.94291 R21 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R22 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R23 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R24 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R25 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 A1 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A2 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A3 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A4 1.88486 -0.00005 0.00012 0.00010 0.00020 1.88506 A5 1.92002 0.00009 0.00092 0.00018 0.00109 1.92111 A6 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A7 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A8 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A9 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A10 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A11 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A12 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A13 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A14 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A15 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A16 1.87153 0.00003 0.00003 0.00060 0.00063 1.87215 A17 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A18 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A19 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A20 1.90801 0.00003 0.00046 0.00003 0.00050 1.90850 A21 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A22 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A23 2.12107 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A24 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A25 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A26 2.12107 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A27 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A28 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A29 1.85086 0.00002 0.00010 0.00016 0.00027 1.85113 A30 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A31 1.88894 0.00001 0.00023 0.00015 0.00038 1.88932 A32 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A33 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A34 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A35 1.85086 0.00002 0.00010 0.00016 0.00027 1.85113 A36 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A37 1.88894 0.00001 0.00023 0.00016 0.00038 1.88932 A38 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A39 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A40 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A41 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A42 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A43 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A44 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A45 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A46 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A47 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A48 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A49 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A50 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 D1 1.72965 -0.00003 0.00240 0.00256 0.00497 1.73462 D2 -2.44288 0.00007 0.00319 0.00272 0.00591 -2.43697 D3 -0.38399 0.00007 0.00254 0.00362 0.00615 -0.37784 D4 0.22989 -0.00003 -0.00149 -0.00210 -0.00359 0.22631 D5 2.31103 -0.00003 -0.00110 -0.00218 -0.00328 2.30775 D6 -1.85944 -0.00002 -0.00093 -0.00202 -0.00295 -1.86239 D7 0.38399 -0.00007 -0.00254 -0.00361 -0.00615 0.37784 D8 -1.72966 0.00003 -0.00240 -0.00256 -0.00496 -1.73462 D9 2.44288 -0.00007 -0.00319 -0.00272 -0.00591 2.43696 D10 -2.31102 0.00003 0.00110 0.00218 0.00327 -2.30775 D11 -0.22989 0.00003 0.00148 0.00210 0.00358 -0.22630 D12 1.85944 0.00002 0.00093 0.00202 0.00295 1.86239 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.02431 -0.00004 -0.00020 -0.00061 -0.00081 -2.02512 D15 2.13898 -0.00006 -0.00090 -0.00044 -0.00134 2.13764 D16 2.02430 0.00004 0.00020 0.00061 0.00081 2.02511 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.11991 -0.00002 -0.00069 0.00017 -0.00053 -2.12043 D19 -2.13899 0.00006 0.00090 0.00044 0.00134 -2.13765 D20 2.11990 0.00002 0.00070 -0.00017 0.00053 2.12043 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.09753 0.00002 0.00073 0.00029 0.00102 -1.09651 D23 1.06087 0.00000 0.00056 0.00017 0.00073 1.06160 D24 -3.12662 0.00001 0.00056 0.00017 0.00074 -3.12588 D25 3.09342 0.00001 0.00083 -0.00018 0.00065 3.09407 D26 -1.03136 0.00000 0.00065 -0.00029 0.00036 -1.03100 D27 1.06433 0.00000 0.00065 -0.00029 0.00036 1.06470 D28 0.94550 0.00002 0.00023 0.00023 0.00046 0.94596 D29 3.10390 0.00001 0.00005 0.00012 0.00017 3.10408 D30 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D31 1.09753 -0.00002 -0.00074 -0.00029 -0.00102 1.09651 D32 -1.06087 0.00000 -0.00056 -0.00017 -0.00074 -1.06160 D33 3.12662 -0.00001 -0.00056 -0.00018 -0.00074 3.12588 D34 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D35 -3.10390 -0.00001 -0.00006 -0.00012 -0.00018 -3.10407 D36 1.08359 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D37 -3.09342 -0.00001 -0.00083 0.00018 -0.00065 -3.09407 D38 1.03137 0.00000 -0.00065 0.00029 -0.00036 1.03101 D39 -1.06433 0.00000 -0.00066 0.00029 -0.00037 -1.06470 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14094 D42 3.14153 0.00000 -0.00003 -0.00057 -0.00060 3.14094 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.99622 0.00002 0.00038 0.00019 0.00056 0.99678 D45 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D46 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D47 -2.14532 0.00002 0.00040 0.00074 0.00115 -2.14418 D48 -0.01604 0.00000 0.00014 0.00046 0.00059 -0.01544 D49 2.13333 0.00001 0.00032 0.00063 0.00095 2.13428 D50 -0.99622 -0.00002 -0.00038 -0.00019 -0.00056 -0.99678 D51 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D52 1.00832 -0.00001 -0.00029 -0.00007 -0.00037 1.00795 D53 2.14532 -0.00002 -0.00040 -0.00074 -0.00114 2.14418 D54 0.01604 0.00000 -0.00014 -0.00046 -0.00059 0.01544 D55 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D56 1.08184 -0.00001 0.00008 -0.00017 -0.00009 1.08175 D57 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D58 -1.04148 -0.00002 -0.00014 -0.00022 -0.00036 -1.04183 D59 -0.95502 0.00001 0.00026 0.00004 0.00030 -0.95472 D60 1.16772 0.00002 0.00015 0.00032 0.00047 1.16820 D61 -3.07833 0.00000 0.00004 -0.00001 0.00003 -3.07830 D62 -3.12019 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D63 -0.99746 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D64 1.03967 -0.00002 -0.00018 -0.00028 -0.00045 1.03922 D65 1.04148 0.00002 0.00014 0.00021 0.00035 1.04184 D66 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07852 D67 -1.08184 0.00001 -0.00008 0.00017 0.00009 -1.08175 D68 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D69 -1.16772 -0.00002 -0.00015 -0.00033 -0.00047 -1.16820 D70 0.95502 -0.00001 -0.00026 -0.00004 -0.00030 0.95472 D71 -1.03967 0.00002 0.00018 0.00028 0.00045 -1.03922 D72 0.99746 -0.00001 0.00007 -0.00006 0.00001 0.99747 D73 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10427 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D76 2.10969 0.00000 0.00028 -0.00021 0.00007 2.10976 D77 -2.10969 0.00000 -0.00028 0.00022 -0.00007 -2.10976 D78 2.06923 0.00000 -0.00024 0.00015 -0.00009 2.06913 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10426 0.00000 -0.00004 0.00007 0.00003 2.10429 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.06923 0.00000 0.00024 -0.00014 0.00010 -2.06913 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008171 0.001800 NO RMS Displacement 0.001203 0.001200 NO Predicted change in Energy=-1.508183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.723642 1.143573 -0.276995 2 6 0 -2.343012 -0.000005 0.276653 3 1 0 -2.244190 -0.000014 1.372030 4 1 0 -3.402855 -0.000004 -0.005679 5 8 0 -1.723638 -1.143571 -0.277015 6 6 0 -0.434691 -0.777014 -0.761523 7 1 0 -0.338447 -1.188038 -1.774134 8 6 0 -0.434693 0.777028 -0.761508 9 1 0 -0.338448 1.188073 -1.774111 10 6 0 0.627422 0.669384 1.487189 11 6 0 0.627425 -0.669412 1.487175 12 6 0 0.732767 -1.294642 0.115693 13 6 0 0.732762 1.294643 0.115719 14 1 0 0.557872 1.277581 2.384968 15 1 0 0.557876 -1.277628 2.384942 16 1 0 0.713862 -2.387933 0.149771 17 1 0 0.713854 2.387933 0.149820 18 6 0 2.038940 0.778022 -0.556778 19 1 0 2.104024 1.168572 -1.580314 20 1 0 2.903523 1.169734 -0.012505 21 6 0 2.038942 -0.778003 -0.556795 22 1 0 2.903526 -1.169725 -0.012531 23 1 0 2.104027 -1.168532 -1.580339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.413477 0.000000 3 H 2.073173 1.099826 0.000000 4 H 2.049668 1.096803 1.800163 0.000000 5 O 2.287144 1.413477 2.073173 2.049668 0.000000 6 C 2.363221 2.307216 2.903458 3.159912 1.424955 7 H 3.097838 3.104100 3.865438 3.732219 2.040122 8 C 1.424955 2.307215 2.903457 3.159912 2.363221 9 H 2.040122 3.104101 3.865438 3.732220 3.097840 10 C 2.977365 3.276730 2.950850 4.349697 3.453506 11 C 3.453509 3.276731 2.950852 4.349698 2.977362 12 C 3.483251 3.341019 3.480908 4.335226 2.492181 13 C 2.492181 3.341018 3.480905 4.335225 3.483250 14 H 3.508463 3.806882 3.241889 4.799456 4.260683 15 H 4.260686 3.806883 3.241892 4.799457 3.508460 16 H 4.312202 3.881080 3.993263 4.761694 2.769836 17 H 2.769836 3.881078 3.993259 4.761692 4.312201 18 C 3.790637 4.527852 4.761391 5.524687 4.234120 19 H 4.043550 4.958834 5.384135 5.845577 4.657853 20 H 4.634791 5.383125 5.457490 6.413948 5.179957 21 C 4.234121 4.527852 4.761392 5.524687 3.790636 22 H 5.179959 5.383126 5.457492 6.413949 4.634791 23 H 4.657851 4.958834 5.384135 5.845576 4.043550 6 7 8 9 10 6 C 0.000000 7 H 1.097081 0.000000 8 C 1.554042 2.212727 0.000000 9 H 2.212728 2.376111 1.097081 0.000000 10 C 2.876952 3.875455 2.489239 3.440642 0.000000 11 C 2.489239 3.440642 2.876953 3.875455 1.338797 12 C 1.549323 2.174927 2.534613 3.298899 2.397811 13 C 2.534612 3.298900 1.549323 2.174927 1.510951 14 H 3.886766 4.917398 3.337072 4.255507 1.086623 15 H 3.337071 4.255507 3.886766 4.917398 2.145147 16 H 2.178231 2.499703 3.488064 4.194818 3.338165 17 H 3.488064 4.194819 2.178231 2.499703 2.179320 18 C 2.928976 3.316522 2.482090 2.702224 2.486360 19 H 3.301636 3.399536 2.696078 2.450227 3.440802 20 H 3.936308 4.378675 3.443676 3.689711 2.771293 21 C 2.482090 2.702225 2.928976 3.316519 2.874924 22 H 3.443676 3.689712 3.936308 4.378673 3.288181 23 H 2.696077 2.450227 3.301634 3.399532 3.868853 11 12 13 14 15 11 C 0.000000 12 C 1.510951 0.000000 13 C 2.397811 2.589285 0.000000 14 H 2.145147 3.434608 2.276042 0.000000 15 H 1.086623 2.276042 3.434608 2.555209 0.000000 16 H 2.179320 1.093985 3.682782 4.296095 2.500619 17 H 3.338165 3.682782 1.093985 2.500619 4.296095 18 C 2.874924 2.540520 1.557321 3.331215 3.882392 19 H 3.868853 3.290017 2.184670 4.257457 4.908944 20 H 3.288179 3.286604 2.178129 3.355829 4.152034 21 C 2.486360 1.557321 2.540520 3.882392 3.331216 22 H 2.771294 2.178129 3.286605 4.152036 3.355830 23 H 3.440802 2.184670 3.290017 4.908944 4.257457 16 17 18 19 20 16 H 0.000000 17 H 4.775866 0.000000 18 C 3.504043 2.201579 0.000000 19 H 4.192193 2.532347 1.097448 0.000000 20 H 4.180663 2.510977 1.094155 1.759893 0.000000 21 C 2.201579 3.504043 1.556025 2.200224 2.199416 22 H 2.510977 4.180664 2.199416 2.926565 2.339459 23 H 2.532347 4.192192 2.200223 2.337104 2.926565 21 22 23 21 C 0.000000 22 H 1.094155 0.000000 23 H 1.097448 1.759893 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 8 0 1.727083 -1.143572 -0.272791 2 6 0 2.343748 0.000000 0.283881 3 1 0 2.239586 0.000000 1.378763 4 1 0 3.404955 0.000001 0.006721 5 8 0 1.727082 1.143572 -0.272791 6 6 0 0.440513 0.777020 -0.763582 7 1 0 0.349208 1.188054 -1.776647 8 6 0 0.440513 -0.777022 -0.763580 9 1 0 0.349207 -1.188057 -1.776644 10 6 0 -0.632555 -0.669396 1.479911 11 6 0 -0.632556 0.669401 1.479909 12 6 0 -0.731208 1.294643 0.107935 13 6 0 -0.731207 -1.294642 0.107939 14 1 0 -0.567384 -1.277601 2.378014 15 1 0 -0.567386 1.277608 2.378010 16 1 0 -0.712468 2.387933 0.142115 17 1 0 -0.712466 -2.387933 0.142122 18 6 0 -2.034089 -0.778014 -0.570916 19 1 0 -2.094182 -1.168555 -1.594761 20 1 0 -2.901316 -1.169730 -0.030869 21 6 0 -2.034089 0.778011 -0.570919 22 1 0 -2.901317 1.169729 -0.030874 23 1 0 -2.094181 1.168549 -1.594765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404758 1.1623320 1.0593505 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 674.9093265155 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\endo complete\DONE\CT1515 Endo Product 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 8 -0.000064291 0.000091096 0.000070589 2 6 0.000024521 -0.000000014 -0.000003524 3 1 -0.000027547 0.000000013 -0.000056262 4 1 0.000044003 -0.000000006 -0.000007448 5 8 -0.000064310 -0.000091073 0.000070524 6 6 0.000043812 0.000165055 -0.000032665 7 1 0.000001658 0.000025180 0.000025630 8 6 0.000043812 -0.000165074 -0.000032696 9 1 0.000001652 -0.000025191 0.000025616 10 6 -0.000013845 -0.000120329 0.000036200 11 6 -0.000013831 0.000120317 0.000036201 12 6 0.000011600 -0.000040356 -0.000100592 13 6 0.000011616 0.000040369 -0.000100603 14 1 -0.000004271 0.000033277 0.000014019 15 1 -0.000004270 -0.000033277 0.000014015 16 1 -0.000003068 0.000042778 0.000003885 17 1 -0.000003067 -0.000042776 0.000003883 18 6 0.000019767 0.000026196 0.000028291 19 1 0.000002798 -0.000002509 0.000007379 20 1 -0.000014654 -0.000007307 -0.000019056 21 6 0.000019772 -0.000026191 0.000028278 22 1 -0.000014657 0.000007309 -0.000019050 23 1 0.000002802 0.000002512 0.000007384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165074 RMS 0.000049875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110249 RMS 0.000021055 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= 1.71D-02 DXNew= 8.4853D-01 5.1168D-02 Trust test= 1.28D+00 RLast= 1.71D-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 0.24124 0.24231 Eigenvalues --- 0.25538 0.25942 0.27385 0.28070 0.28667 Eigenvalues --- 0.30316 0.32830 0.32905 0.33015 0.33151 Eigenvalues --- 0.33195 0.33211 0.33381 0.33383 0.33891 Eigenvalues --- 0.34231 0.35729 0.35945 0.36215 0.37021 Eigenvalues --- 0.39110 0.39615 0.52329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53879850D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34795 -0.40179 0.04204 0.01170 0.00010 Iteration 1 RMS(Cart)= 0.00072557 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 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R2 2.69277 0.00007 0.00001 0.00001 0.00003 2.69280 R3 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 R4 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R5 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R6 2.69277 0.00007 0.00001 0.00001 0.00003 2.69280 R7 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R8 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R9 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R10 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R12 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R13 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R14 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R15 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R16 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R17 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R18 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R19 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R20 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R21 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R22 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R23 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R24 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R25 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 A1 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 A2 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A3 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A4 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A5 1.92111 0.00000 0.00038 -0.00027 0.00012 1.92123 A6 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A7 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A8 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 A9 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A10 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A11 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A12 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A13 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A14 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A15 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A16 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A17 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A18 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A19 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A20 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A21 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A22 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A23 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A24 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A25 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A26 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A27 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A28 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A29 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A30 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A31 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A32 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A33 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A34 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A35 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A36 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A37 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A38 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A39 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A40 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A41 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A43 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A44 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A45 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A46 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A47 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A48 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A49 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A50 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 D1 1.73462 0.00003 0.00126 0.00187 0.00313 1.73775 D2 -2.43697 0.00001 0.00159 0.00148 0.00308 -2.43389 D3 -0.37784 0.00001 0.00169 0.00129 0.00298 -0.37487 D4 0.22631 -0.00001 -0.00098 -0.00081 -0.00179 0.22452 D5 2.30775 -0.00001 -0.00091 -0.00082 -0.00173 2.30602 D6 -1.86239 -0.00002 -0.00084 -0.00092 -0.00176 -1.86415 D7 0.37784 -0.00001 -0.00169 -0.00128 -0.00298 0.37487 D8 -1.73462 -0.00003 -0.00126 -0.00187 -0.00313 -1.73775 D9 2.43696 -0.00001 -0.00159 -0.00148 -0.00307 2.43389 D10 -2.30775 0.00001 0.00091 0.00082 0.00173 -2.30602 D11 -0.22630 0.00001 0.00098 0.00080 0.00179 -0.22451 D12 1.86239 0.00002 0.00083 0.00092 0.00175 1.86415 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.02512 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D15 2.13764 -0.00001 -0.00036 0.00003 -0.00034 2.13731 D16 2.02511 0.00001 0.00022 0.00004 0.00026 2.02537 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D19 -2.13765 0.00001 0.00036 -0.00003 0.00034 -2.13731 D20 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.09651 0.00000 0.00026 -0.00006 0.00021 -1.09630 D23 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D24 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D25 3.09407 0.00001 0.00018 0.00005 0.00023 3.09430 D26 -1.03100 -0.00001 0.00009 -0.00017 -0.00008 -1.03108 D27 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06475 D28 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D29 3.10408 0.00000 0.00005 -0.00006 -0.00002 3.10406 D30 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D31 1.09651 0.00000 -0.00026 0.00006 -0.00021 1.09630 D32 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D33 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D34 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94625 D35 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D36 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D37 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D38 1.03101 0.00001 -0.00009 0.00017 0.00008 1.03108 D39 -1.06470 0.00001 -0.00010 0.00004 -0.00005 -1.06475 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D42 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D45 3.12551 0.00000 -0.00002 -0.00005 -0.00006 3.12545 D46 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D47 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D48 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D49 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D50 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D51 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D52 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D53 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D54 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D55 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D56 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D57 -3.07852 -0.00001 0.00003 -0.00011 -0.00008 -3.07860 D58 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D59 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D60 1.16820 0.00000 0.00014 -0.00005 0.00009 1.16828 D61 -3.07830 0.00000 -0.00003 0.00005 0.00002 -3.07828 D62 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D63 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D64 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D65 1.04184 0.00001 0.00013 0.00001 0.00014 1.04197 D66 3.07852 0.00001 -0.00003 0.00011 0.00007 3.07860 D67 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D68 3.07830 0.00000 0.00003 -0.00005 -0.00003 3.07828 D69 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D70 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D71 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D72 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D73 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10429 -0.00001 -0.00002 -0.00009 -0.00010 -2.10440 D76 2.10976 -0.00001 0.00000 -0.00002 -0.00001 2.10975 D77 -2.10976 0.00001 0.00000 0.00002 0.00001 -2.10975 D78 2.06913 0.00000 -0.00002 -0.00007 -0.00009 2.06904 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10429 0.00001 0.00002 0.00009 0.00011 2.10440 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.06913 0.00000 0.00002 0.00007 0.00009 -2.06904 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005605 0.001800 NO RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-3.113318D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.723198 1.143826 -0.275571 2 6 0 -2.343557 -0.000005 0.276590 3 1 0 -2.247157 -0.000016 1.372101 4 1 0 -3.402698 -0.000004 -0.008188 5 8 0 -1.723195 -1.143824 -0.275593 6 6 0 -0.434700 -0.776896 -0.761063 7 1 0 -0.338971 -1.187789 -1.773751 8 6 0 -0.434702 0.776911 -0.761048 9 1 0 -0.338974 1.187824 -1.773727 10 6 0 0.627742 0.669361 1.487236 11 6 0 0.627744 -0.669388 1.487222 12 6 0 0.733124 -1.294555 0.115637 13 6 0 0.733121 1.294556 0.115663 14 1 0 0.557983 1.277740 2.384908 15 1 0 0.557986 -1.277787 2.384882 16 1 0 0.714158 -2.387804 0.149685 17 1 0 0.714151 2.387804 0.149734 18 6 0 2.039182 0.777999 -0.556989 19 1 0 2.104121 1.168550 -1.580535 20 1 0 2.903866 1.169742 -0.012935 21 6 0 2.039184 -0.777981 -0.557005 22 1 0 2.903870 -1.169732 -0.012960 23 1 0 2.104124 -1.168510 -1.580559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.413533 0.000000 3 H 2.073096 1.099744 0.000000 4 H 2.049527 1.096758 1.800132 0.000000 5 O 2.287650 1.413533 2.073096 2.049527 0.000000 6 C 2.363282 2.307384 2.904984 3.159019 1.424969 7 H 3.097911 3.103722 3.866311 3.730210 2.040217 8 C 1.424969 2.307384 2.904984 3.159019 2.363282 9 H 2.040217 3.103723 3.866311 3.730211 3.097912 10 C 2.976496 3.277550 2.954042 4.350723 3.452841 11 C 3.452842 3.277550 2.954043 4.350724 2.976495 12 C 3.483140 3.341816 3.483764 4.335462 2.491844 13 C 2.491844 3.341816 3.483763 4.335461 3.483140 14 H 3.507116 3.807436 3.244572 4.800680 4.259813 15 H 4.259814 3.807437 3.244572 4.800681 3.507116 16 H 4.312071 3.881663 3.995650 4.761829 2.769303 17 H 2.769303 3.881663 3.995648 4.761829 4.312070 18 C 3.790584 4.528636 4.764388 5.524539 4.234154 19 H 4.043751 4.959464 5.386764 5.844900 4.658143 20 H 4.634585 5.384012 5.460741 6.414132 5.179891 21 C 4.234155 4.528636 4.764388 5.524539 3.790584 22 H 5.179891 5.384013 5.460742 6.414132 4.634585 23 H 4.658142 4.959464 5.386764 5.844900 4.043751 6 7 8 9 10 6 C 0.000000 7 H 1.097056 0.000000 8 C 1.553808 2.212415 0.000000 9 H 2.212415 2.375613 1.097056 0.000000 10 C 2.876680 3.875251 2.489002 3.440526 0.000000 11 C 2.489002 3.440526 2.876680 3.875251 1.338749 12 C 1.549318 2.174988 2.534436 3.298681 2.397781 13 C 2.534436 3.298682 1.549318 2.174988 1.511021 14 H 3.886397 4.917093 3.336658 4.255215 1.086650 15 H 3.336658 4.255215 3.886397 4.917093 2.145231 16 H 2.178155 2.499745 3.487798 4.194487 3.338078 17 H 3.487798 4.194487 2.178155 2.499745 2.179317 18 C 2.929067 3.316691 2.482285 2.702597 2.486527 19 H 3.301804 3.399759 2.696398 2.450798 3.440945 20 H 3.936384 4.378860 3.443839 3.690085 2.771576 21 C 2.482286 2.702598 2.929067 3.316691 2.875045 22 H 3.443839 3.690085 3.936384 4.378859 3.288404 23 H 2.696398 2.450798 3.301803 3.399758 3.868958 11 12 13 14 15 11 C 0.000000 12 C 1.511021 0.000000 13 C 2.397781 2.589111 0.000000 14 H 2.145231 3.434672 2.276055 0.000000 15 H 1.086650 2.276055 3.434672 2.555527 0.000000 16 H 2.179317 1.093943 3.682566 4.296141 2.500526 17 H 3.338078 3.682566 1.093943 2.500526 4.296141 18 C 2.875045 2.540412 1.557269 3.331433 3.882627 19 H 3.868958 3.289911 2.184630 4.257606 4.909137 20 H 3.288404 3.286550 2.178130 3.356261 4.152478 21 C 2.486527 1.557269 2.540412 3.882627 3.331433 22 H 2.771576 2.178131 3.286550 4.152478 3.356261 23 H 3.440945 2.184630 3.289911 4.909137 4.257606 16 17 18 19 20 16 H 0.000000 17 H 4.775608 0.000000 18 C 3.503910 2.201508 0.000000 19 H 4.192053 2.532278 1.097449 0.000000 20 H 4.180598 2.510974 1.094137 1.759819 0.000000 21 C 2.201508 3.503910 1.555979 2.200184 2.199388 22 H 2.510974 4.180598 2.199388 2.926508 2.339474 23 H 2.532278 4.192053 2.200184 2.337060 2.926509 21 22 23 21 C 0.000000 22 H 1.094137 0.000000 23 H 1.097449 1.759819 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 8 0 1.726696 -1.143825 -0.272220 2 6 0 2.344544 0.000000 0.282762 3 1 0 2.243171 0.000000 1.377824 4 1 0 3.404966 0.000000 0.002794 5 8 0 1.726695 1.143825 -0.272220 6 6 0 0.440417 0.776904 -0.763538 7 1 0 0.349286 1.187806 -1.776645 8 6 0 0.440417 -0.776904 -0.763537 9 1 0 0.349286 -1.187807 -1.776645 10 6 0 -0.632221 -0.669374 1.479901 11 6 0 -0.632222 0.669375 1.479901 12 6 0 -0.731374 1.294556 0.107857 13 6 0 -0.731374 -1.294556 0.107859 14 1 0 -0.566538 -1.277762 2.377875 15 1 0 -0.566538 1.277765 2.377874 16 1 0 -0.712561 2.387804 0.142002 17 1 0 -0.712560 -2.387804 0.142005 18 6 0 -2.034368 -0.777990 -0.570709 19 1 0 -2.094661 -1.168531 -1.594544 20 1 0 -2.901513 -1.169737 -0.030590 21 6 0 -2.034368 0.777989 -0.570710 22 1 0 -2.901513 1.169737 -0.030592 23 1 0 -2.094661 1.168529 -1.594545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406862 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 674.9066095196 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\endo complete\DONE\CT1515 Endo Product 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 8 -0.000045117 -0.000011826 0.000043952 2 6 0.000004403 -0.000000001 -0.000061547 3 1 -0.000010282 0.000000002 -0.000002769 4 1 -0.000015836 -0.000000005 0.000024757 5 8 -0.000045126 0.000011832 0.000043934 6 6 0.000055749 0.000082361 -0.000014505 7 1 0.000008489 0.000007017 0.000005095 8 6 0.000055752 -0.000082365 -0.000014516 9 1 0.000008488 -0.000007020 0.000005092 10 6 -0.000001421 -0.000043778 0.000021319 11 6 -0.000001412 0.000043777 0.000021316 12 6 -0.000002119 -0.000024194 -0.000058763 13 6 -0.000002112 0.000024201 -0.000058768 14 1 -0.000001152 0.000010998 0.000005533 15 1 -0.000001152 -0.000010998 0.000005534 16 1 -0.000002366 0.000015243 0.000005301 17 1 -0.000002367 -0.000015245 0.000005302 18 6 0.000011650 0.000031758 0.000011116 19 1 -0.000003078 -0.000002701 0.000004406 20 1 -0.000009781 -0.000003284 -0.000003652 21 6 0.000011651 -0.000031757 0.000011108 22 1 -0.000009783 0.000003284 -0.000003650 23 1 -0.000003078 0.000002701 0.000004407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082365 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 0.000067046 RMS 0.000011629 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 0.04473 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 0.09659 0.10147 0.10440 Eigenvalues --- 0.11750 0.12153 0.12470 0.14624 0.16000 Eigenvalues --- 0.16845 0.18528 0.20214 0.24231 0.24793 Eigenvalues --- 0.25538 0.25839 0.27423 0.28070 0.28582 Eigenvalues --- 0.30139 0.32887 0.32905 0.33015 0.33188 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33894 Eigenvalues --- 0.34491 0.35087 0.35952 0.36215 0.36339 Eigenvalues --- 0.39116 0.39441 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.20116868D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13177 -0.03184 -0.19059 0.08476 0.00590 Iteration 1 RMS(Cart)= 0.00014781 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 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R2 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R3 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 R4 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R5 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R6 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R7 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R8 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R9 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R10 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R11 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R13 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R14 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R15 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R16 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R17 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R18 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R19 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R20 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R21 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R22 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R23 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R24 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R25 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 A1 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A2 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A3 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A4 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A5 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A6 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A7 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A8 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A9 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A10 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A11 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A12 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A13 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A14 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A15 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A16 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A17 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A18 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A19 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A20 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A21 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A22 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A23 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A24 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A25 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A26 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A27 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A28 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A29 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A30 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A31 1.88949 0.00000 0.00000 0.00001 0.00000 1.88949 A32 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A33 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A34 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A35 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A36 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A37 1.88949 0.00000 0.00000 0.00001 0.00000 1.88949 A38 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A39 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A40 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A41 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A44 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A45 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A46 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A47 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A48 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A49 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A50 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 D1 1.73775 0.00000 0.00031 0.00028 0.00059 1.73834 D2 -2.43389 -0.00001 0.00036 0.00008 0.00044 -2.43345 D3 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 D4 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D5 2.30602 -0.00001 -0.00030 -0.00010 -0.00040 2.30562 D6 -1.86415 -0.00001 -0.00031 -0.00014 -0.00046 -1.86461 D7 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 D8 -1.73775 0.00000 -0.00031 -0.00028 -0.00059 -1.73834 D9 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D10 -2.30602 0.00001 0.00030 0.00010 0.00040 -2.30562 D11 -0.22451 0.00000 0.00026 0.00016 0.00042 -0.22410 D12 1.86415 0.00001 0.00031 0.00014 0.00046 1.86461 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D15 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D16 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D19 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D20 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D23 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D24 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D25 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D26 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D27 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06475 D28 0.94625 0.00000 0.00005 0.00000 0.00005 0.94630 D29 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D30 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D31 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D32 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D33 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D34 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D35 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D36 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D37 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D38 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D39 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D42 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D45 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D46 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D47 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D48 -0.01529 0.00000 0.00005 -0.00009 -0.00004 -0.01533 D49 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D50 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D51 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D52 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D53 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D54 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D55 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D56 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D57 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D58 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D59 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D60 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D61 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D62 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D63 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D64 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D65 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D66 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D67 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D68 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D69 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D70 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D71 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D72 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D73 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D76 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D77 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D78 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.06904 0.00000 0.00001 -0.00003 -0.00003 -2.06907 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001221 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.010548D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4135 -DE/DX = 0.0 ! ! R2 R(1,8) 1.425 -DE/DX = 0.0001 ! ! R3 R(2,3) 1.0997 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4135 -DE/DX = 0.0 ! ! R6 R(5,6) 1.425 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0971 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5538 -DE/DX = -0.0001 ! ! R9 R(6,12) 1.5493 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0971 -DE/DX = 0.0 ! ! R11 R(8,13) 1.5493 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3387 -DE/DX = 0.0 ! ! R13 R(10,13) 1.511 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0866 -DE/DX = 0.0 ! ! R15 R(11,12) 1.511 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0866 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0939 -DE/DX = 0.0 ! ! R18 R(12,21) 1.5573 -DE/DX = 0.0 ! ! R19 R(13,17) 1.0939 -DE/DX = 0.0 ! ! R20 R(13,18) 1.5573 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0974 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0941 -DE/DX = 0.0 ! ! R23 R(18,21) 1.556 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0941 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,8) 108.7574 -DE/DX = 0.0 ! ! A2 A(1,2,3) 110.5276 -DE/DX = 0.0 ! ! A3 A(1,2,4) 108.8075 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.0348 -DE/DX = 0.0 ! ! A5 A(3,2,4) 110.0784 -DE/DX = 0.0 ! ! A6 A(3,2,5) 110.5276 -DE/DX = 0.0 ! ! A7 A(4,2,5) 108.8076 -DE/DX = 0.0 ! ! A8 A(2,5,6) 108.7574 -DE/DX = 0.0 ! ! A9 A(5,6,7) 107.2743 -DE/DX = 0.0 ! ! A10 A(5,6,8) 104.9214 -DE/DX = 0.0 ! ! A11 A(5,6,12) 113.7507 -DE/DX = 0.0 ! ! A12 A(7,6,8) 111.9965 -DE/DX = 0.0 ! ! A13 A(7,6,12) 109.3555 -DE/DX = 0.0 ! ! A14 A(8,6,12) 109.5188 -DE/DX = 0.0 ! ! A15 A(1,8,6) 104.9214 -DE/DX = 0.0 ! ! A16 A(1,8,9) 107.2743 -DE/DX = 0.0 ! ! A17 A(1,8,13) 113.7507 -DE/DX = 0.0 ! ! A18 A(6,8,9) 111.9965 -DE/DX = 0.0 ! ! A19 A(6,8,13) 109.5188 -DE/DX = 0.0 ! ! A20 A(9,8,13) 109.3555 -DE/DX = 0.0 ! ! A21 A(11,10,13) 114.4405 -DE/DX = 0.0 ! ! A22 A(11,10,14) 124.0472 -DE/DX = 0.0 ! ! A23 A(13,10,14) 121.5123 -DE/DX = 0.0 ! ! A24 A(10,11,12) 114.4405 -DE/DX = 0.0 ! ! A25 A(10,11,15) 124.0472 -DE/DX = 0.0 ! ! A26 A(12,11,15) 121.5123 -DE/DX = 0.0 ! ! A27 A(6,12,11) 108.8346 -DE/DX = 0.0 ! ! A28 A(6,12,16) 109.7826 -DE/DX = 0.0 ! ! A29 A(6,12,21) 106.0767 -DE/DX = 0.0 ! ! A30 A(11,12,16) 112.5825 -DE/DX = 0.0 ! ! A31 A(11,12,21) 108.2597 -DE/DX = 0.0 ! ! A32 A(16,12,21) 111.069 -DE/DX = 0.0 ! ! A33 A(8,13,10) 108.8346 -DE/DX = 0.0 ! ! A34 A(8,13,17) 109.7826 -DE/DX = 0.0 ! ! A35 A(8,13,18) 106.0766 -DE/DX = 0.0 ! ! A36 A(10,13,17) 112.5825 -DE/DX = 0.0 ! ! A37 A(10,13,18) 108.2597 -DE/DX = 0.0 ! ! A38 A(17,13,18) 111.069 -DE/DX = 0.0 ! ! A39 A(13,18,19) 109.5384 -DE/DX = 0.0 ! ! A40 A(13,18,20) 109.2239 -DE/DX = 0.0 ! ! A41 A(13,18,21) 109.3728 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.8328 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.8463 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.98 -DE/DX = 0.0 ! ! A45 A(12,21,18) 109.3728 -DE/DX = 0.0 ! ! A46 A(12,21,22) 109.2239 -DE/DX = 0.0 ! ! A47 A(12,21,23) 109.5384 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.98 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.8463 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.8328 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 99.5655 -DE/DX = 0.0 ! ! D2 D(8,1,2,4) -139.4516 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) -21.4783 -DE/DX = 0.0 ! ! D4 D(2,1,8,6) 12.8638 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 132.1255 -DE/DX = 0.0 ! ! D6 D(2,1,8,13) -106.8078 -DE/DX = 0.0 ! ! D7 D(1,2,5,6) 21.4782 -DE/DX = 0.0 ! ! D8 D(3,2,5,6) -99.5655 -DE/DX = 0.0 ! ! D9 D(4,2,5,6) 139.4516 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -132.1254 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -12.8637 -DE/DX = 0.0 ! ! D12 D(2,5,6,12) 106.8079 -DE/DX = 0.0 ! ! D13 D(5,6,8,1) 0.0 -DE/DX = 0.0 ! ! D14 D(5,6,8,9) -116.0453 -DE/DX = 0.0 ! ! D15 D(5,6,8,13) 122.4586 -DE/DX = 0.0 ! ! D16 D(7,6,8,1) 116.0452 -DE/DX = 0.0 ! ! D17 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(7,6,8,13) -121.4961 -DE/DX = 0.0 ! ! D19 D(12,6,8,1) -122.4587 -DE/DX = 0.0 ! ! D20 D(12,6,8,9) 121.4961 -DE/DX = 0.0 ! ! D21 D(12,6,8,13) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,12,11) -62.8136 -DE/DX = 0.0 ! ! D23 D(5,6,12,16) 60.8196 -DE/DX = 0.0 ! ! D24 D(5,6,12,21) -179.098 -DE/DX = 0.0 ! ! D25 D(7,6,12,11) 177.2902 -DE/DX = 0.0 ! ! D26 D(7,6,12,16) -59.0767 -DE/DX = 0.0 ! ! D27 D(7,6,12,21) 61.0058 -DE/DX = 0.0 ! ! D28 D(8,6,12,11) 54.2164 -DE/DX = 0.0 ! ! D29 D(8,6,12,16) 177.8496 -DE/DX = 0.0 ! ! D30 D(8,6,12,21) -62.068 -DE/DX = 0.0 ! ! D31 D(1,8,13,10) 62.8136 -DE/DX = 0.0 ! ! D32 D(1,8,13,17) -60.8196 -DE/DX = 0.0 ! ! D33 D(1,8,13,18) 179.098 -DE/DX = 0.0 ! ! D34 D(6,8,13,10) -54.2164 -DE/DX = 0.0 ! ! D35 D(6,8,13,17) -177.8495 -DE/DX = 0.0 ! ! D36 D(6,8,13,18) 62.0681 -DE/DX = 0.0 ! ! D37 D(9,8,13,10) -177.2901 -DE/DX = 0.0 ! ! D38 D(9,8,13,17) 59.0767 -DE/DX = 0.0 ! ! D39 D(9,8,13,18) -61.0057 -DE/DX = 0.0 ! ! D40 D(13,10,11,12) 0.0 -DE/DX = 0.0 ! ! D41 D(13,10,11,15) -179.9498 -DE/DX = 0.0 ! ! D42 D(14,10,11,12) 179.9498 -DE/DX = 0.0 ! ! D43 D(14,10,11,15) 0.0 -DE/DX = 0.0 ! ! D44 D(11,10,13,8) 57.1264 -DE/DX = 0.0 ! ! D45 D(11,10,13,17) 179.0752 -DE/DX = 0.0 ! ! D46 D(11,10,13,18) -57.749 -DE/DX = 0.0 ! ! D47 D(14,10,13,8) -122.8248 -DE/DX = 0.0 ! ! D48 D(14,10,13,17) -0.8761 -DE/DX = 0.0 ! ! D49 D(14,10,13,18) 122.2998 -DE/DX = 0.0 ! ! D50 D(10,11,12,6) -57.1264 -DE/DX = 0.0 ! ! D51 D(10,11,12,16) -179.0752 -DE/DX = 0.0 ! ! D52 D(10,11,12,21) 57.749 -DE/DX = 0.0 ! ! D53 D(15,11,12,6) 122.8248 -DE/DX = 0.0 ! ! D54 D(15,11,12,16) 0.8761 -DE/DX = 0.0 ! ! D55 D(15,11,12,21) -122.2998 -DE/DX = 0.0 ! ! D56 D(6,12,21,18) 61.971 -DE/DX = 0.0 ! ! D57 D(6,12,21,22) -176.3907 -DE/DX = 0.0 ! ! D58 D(6,12,21,23) -59.7006 -DE/DX = 0.0 ! ! D59 D(11,12,21,18) -54.7007 -DE/DX = 0.0 ! ! D60 D(11,12,21,22) 66.9376 -DE/DX = 0.0 ! ! D61 D(11,12,21,23) -176.3722 -DE/DX = 0.0 ! ! D62 D(16,12,21,18) -178.7878 -DE/DX = 0.0 ! ! D63 D(16,12,21,22) -57.1495 -DE/DX = 0.0 ! ! D64 D(16,12,21,23) 59.5406 -DE/DX = 0.0 ! ! D65 D(8,13,18,19) 59.7006 -DE/DX = 0.0 ! ! D66 D(8,13,18,20) 176.3907 -DE/DX = 0.0 ! ! D67 D(8,13,18,21) -61.971 -DE/DX = 0.0 ! ! D68 D(10,13,18,19) 176.3723 -DE/DX = 0.0 ! ! D69 D(10,13,18,20) -66.9376 -DE/DX = 0.0 ! ! D70 D(10,13,18,21) 54.7007 -DE/DX = 0.0 ! ! D71 D(17,13,18,19) -59.5406 -DE/DX = 0.0 ! ! D72 D(17,13,18,20) 57.1495 -DE/DX = 0.0 ! ! D73 D(17,13,18,21) 178.7878 -DE/DX = 0.0 ! ! D74 D(13,18,21,12) 0.0 -DE/DX = 0.0 ! ! D75 D(13,18,21,22) -120.5731 -DE/DX = 0.0 ! ! D76 D(13,18,21,23) 120.8797 -DE/DX = 0.0 ! ! D77 D(19,18,21,12) -120.8797 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 118.5473 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) 0.0 -DE/DX = 0.0 ! ! D80 D(20,18,21,12) 120.573 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 0.0 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) -118.5473 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.723198 1.143826 -0.275571 2 6 0 -2.343557 -0.000005 0.276590 3 1 0 -2.247157 -0.000016 1.372101 4 1 0 -3.402698 -0.000004 -0.008188 5 8 0 -1.723195 -1.143824 -0.275593 6 6 0 -0.434700 -0.776896 -0.761063 7 1 0 -0.338971 -1.187789 -1.773751 8 6 0 -0.434702 0.776911 -0.761048 9 1 0 -0.338974 1.187824 -1.773727 10 6 0 0.627742 0.669361 1.487236 11 6 0 0.627744 -0.669388 1.487222 12 6 0 0.733124 -1.294555 0.115637 13 6 0 0.733121 1.294556 0.115663 14 1 0 0.557983 1.277740 2.384908 15 1 0 0.557986 -1.277787 2.384882 16 1 0 0.714158 -2.387804 0.149685 17 1 0 0.714151 2.387804 0.149734 18 6 0 2.039182 0.777999 -0.556989 19 1 0 2.104121 1.168550 -1.580535 20 1 0 2.903866 1.169742 -0.012935 21 6 0 2.039184 -0.777981 -0.557005 22 1 0 2.903870 -1.169732 -0.012960 23 1 0 2.104124 -1.168510 -1.580559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.413533 0.000000 3 H 2.073096 1.099744 0.000000 4 H 2.049527 1.096758 1.800132 0.000000 5 O 2.287650 1.413533 2.073096 2.049527 0.000000 6 C 2.363282 2.307384 2.904984 3.159019 1.424969 7 H 3.097911 3.103722 3.866311 3.730210 2.040217 8 C 1.424969 2.307384 2.904984 3.159019 2.363282 9 H 2.040217 3.103723 3.866311 3.730211 3.097912 10 C 2.976496 3.277550 2.954042 4.350723 3.452841 11 C 3.452842 3.277550 2.954043 4.350724 2.976495 12 C 3.483140 3.341816 3.483764 4.335462 2.491844 13 C 2.491844 3.341816 3.483763 4.335461 3.483140 14 H 3.507116 3.807436 3.244572 4.800680 4.259813 15 H 4.259814 3.807437 3.244572 4.800681 3.507116 16 H 4.312071 3.881663 3.995650 4.761829 2.769303 17 H 2.769303 3.881663 3.995648 4.761829 4.312070 18 C 3.790584 4.528636 4.764388 5.524539 4.234154 19 H 4.043751 4.959464 5.386764 5.844900 4.658143 20 H 4.634585 5.384012 5.460741 6.414132 5.179891 21 C 4.234155 4.528636 4.764388 5.524539 3.790584 22 H 5.179891 5.384013 5.460742 6.414132 4.634585 23 H 4.658142 4.959464 5.386764 5.844900 4.043751 6 7 8 9 10 6 C 0.000000 7 H 1.097056 0.000000 8 C 1.553808 2.212415 0.000000 9 H 2.212415 2.375613 1.097056 0.000000 10 C 2.876680 3.875251 2.489002 3.440526 0.000000 11 C 2.489002 3.440526 2.876680 3.875251 1.338749 12 C 1.549318 2.174988 2.534436 3.298681 2.397781 13 C 2.534436 3.298682 1.549318 2.174988 1.511021 14 H 3.886397 4.917093 3.336658 4.255215 1.086650 15 H 3.336658 4.255215 3.886397 4.917093 2.145231 16 H 2.178155 2.499745 3.487798 4.194487 3.338078 17 H 3.487798 4.194487 2.178155 2.499745 2.179317 18 C 2.929067 3.316691 2.482285 2.702597 2.486527 19 H 3.301804 3.399759 2.696398 2.450798 3.440945 20 H 3.936384 4.378860 3.443839 3.690085 2.771576 21 C 2.482286 2.702598 2.929067 3.316691 2.875045 22 H 3.443839 3.690085 3.936384 4.378859 3.288404 23 H 2.696398 2.450798 3.301803 3.399758 3.868958 11 12 13 14 15 11 C 0.000000 12 C 1.511021 0.000000 13 C 2.397781 2.589111 0.000000 14 H 2.145231 3.434672 2.276055 0.000000 15 H 1.086650 2.276055 3.434672 2.555527 0.000000 16 H 2.179317 1.093943 3.682566 4.296141 2.500526 17 H 3.338078 3.682566 1.093943 2.500526 4.296141 18 C 2.875045 2.540412 1.557269 3.331433 3.882627 19 H 3.868958 3.289911 2.184630 4.257606 4.909137 20 H 3.288404 3.286550 2.178130 3.356261 4.152478 21 C 2.486527 1.557269 2.540412 3.882627 3.331433 22 H 2.771576 2.178131 3.286550 4.152478 3.356261 23 H 3.440945 2.184630 3.289911 4.909137 4.257606 16 17 18 19 20 16 H 0.000000 17 H 4.775608 0.000000 18 C 3.503910 2.201508 0.000000 19 H 4.192053 2.532278 1.097449 0.000000 20 H 4.180598 2.510974 1.094137 1.759819 0.000000 21 C 2.201508 3.503910 1.555979 2.200184 2.199388 22 H 2.510974 4.180598 2.199388 2.926508 2.339474 23 H 2.532278 4.192053 2.200184 2.337060 2.926509 21 22 23 21 C 0.000000 22 H 1.094137 0.000000 23 H 1.097449 1.759819 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 8 0 1.726696 -1.143825 -0.272220 2 6 0 2.344544 0.000000 0.282762 3 1 0 2.243171 0.000000 1.377824 4 1 0 3.404966 0.000000 0.002794 5 8 0 1.726695 1.143825 -0.272220 6 6 0 0.440417 0.776904 -0.763538 7 1 0 0.349286 1.187806 -1.776645 8 6 0 0.440417 -0.776904 -0.763537 9 1 0 0.349286 -1.187807 -1.776645 10 6 0 -0.632221 -0.669374 1.479901 11 6 0 -0.632222 0.669375 1.479901 12 6 0 -0.731374 1.294556 0.107857 13 6 0 -0.731374 -1.294556 0.107859 14 1 0 -0.566538 -1.277762 2.377875 15 1 0 -0.566538 1.277765 2.377874 16 1 0 -0.712561 2.387804 0.142002 17 1 0 -0.712560 -2.387804 0.142005 18 6 0 -2.034368 -0.777990 -0.570709 19 1 0 -2.094661 -1.168531 -1.594544 20 1 0 -2.901513 -1.169737 -0.030590 21 6 0 -2.034368 0.777989 -0.570710 22 1 0 -2.901513 1.169737 -0.030592 23 1 0 -2.094661 1.168529 -1.594545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406862 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 0.70833 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 O 8.247638 0.264797 -0.049626 -0.034084 -0.048662 -0.036361 2 C 0.264797 4.639606 0.358832 0.364983 0.264797 -0.059602 3 H -0.049626 0.358832 0.673620 -0.069857 -0.049626 0.001235 4 H -0.034084 0.364983 -0.069857 0.627350 -0.034084 0.003252 5 O -0.048662 0.264797 -0.049626 -0.034084 8.247638 0.246287 6 C -0.036361 -0.059602 0.001235 0.003252 0.246287 4.892630 7 H 0.002296 0.006309 -0.000527 0.000260 -0.041649 0.365726 8 C 0.246287 -0.059602 0.001235 0.003252 -0.036361 0.331143 9 H -0.041649 0.006309 -0.000527 0.000260 0.002296 -0.034798 10 C 0.005344 0.001171 0.001422 0.000368 -0.000935 -0.028431 11 C -0.000935 0.001171 0.001422 0.000368 0.005344 -0.026687 12 C 0.000024 0.000408 0.002649 -0.000444 -0.049861 0.343218 13 C -0.049861 0.000408 0.002649 -0.000444 0.000024 -0.048107 14 H 0.000132 -0.000082 0.000313 -0.000003 -0.000027 0.000063 15 H -0.000027 -0.000082 0.000313 -0.000003 0.000132 0.002309 16 H -0.000065 -0.000365 0.000090 -0.000004 0.000432 -0.037270 17 H 0.000432 -0.000365 0.000090 -0.000004 -0.000065 0.005480 18 C 0.002811 -0.000047 -0.000086 0.000014 0.000215 -0.016249 19 H 0.000069 -0.000008 -0.000003 0.000000 0.000001 0.001435 20 H -0.000061 0.000002 0.000001 0.000000 0.000001 0.000220 21 C 0.000215 -0.000047 -0.000086 0.000014 0.002811 -0.033795 22 H 0.000001 0.000002 0.000001 0.000000 -0.000061 0.003783 23 H 0.000001 -0.000008 -0.000003 0.000000 0.000069 -0.005205 7 8 9 10 11 12 1 O 0.002296 0.246287 -0.041649 0.005344 -0.000935 0.000024 2 C 0.006309 -0.059602 0.006309 0.001171 0.001171 0.000408 3 H -0.000527 0.001235 -0.000527 0.001422 0.001422 0.002649 4 H 0.000260 0.003252 0.000260 0.000368 0.000368 -0.000444 5 O -0.041649 -0.036361 0.002296 -0.000935 0.005344 -0.049861 6 C 0.365726 0.331143 -0.034798 -0.028431 -0.026687 0.343218 7 H 0.627300 -0.034798 -0.005568 0.000872 0.005960 -0.064674 8 C -0.034798 4.892630 0.365726 -0.026687 -0.028431 -0.048107 9 H -0.005568 0.365726 0.627300 0.005960 0.000872 0.002838 10 C 0.000872 -0.026687 0.005960 4.941697 0.664726 -0.045469 11 C 0.005960 -0.028431 0.000872 0.664726 4.941697 0.360505 12 C -0.064674 -0.048107 0.002838 -0.045469 0.360505 5.082384 13 C 0.002838 0.343218 -0.064674 0.360505 -0.045469 0.008008 14 H 0.000019 0.002309 -0.000173 0.367828 -0.047095 0.005446 15 H -0.000173 0.000063 0.000019 -0.047095 0.367828 -0.042708 16 H -0.003932 0.005480 -0.000193 0.006232 -0.036686 0.369219 17 H -0.000193 -0.037270 -0.003932 -0.036686 0.006232 0.000148 18 C 0.000491 -0.033795 0.000160 -0.029883 -0.030771 -0.043913 19 H -0.000441 -0.005205 0.006535 0.005205 0.000968 0.001133 20 H 0.000020 0.003783 -0.000230 -0.004543 0.002201 0.001518 21 C 0.000160 -0.016249 0.000491 -0.030771 -0.029883 0.327552 22 H -0.000230 0.000220 0.000020 0.002201 -0.004543 -0.025572 23 H 0.006535 0.001435 -0.000441 0.000968 0.005205 -0.036319 13 14 15 16 17 18 1 O -0.049861 0.000132 -0.000027 -0.000065 0.000432 0.002811 2 C 0.000408 -0.000082 -0.000082 -0.000365 -0.000365 -0.000047 3 H 0.002649 0.000313 0.000313 0.000090 0.000090 -0.000086 4 H -0.000444 -0.000003 -0.000003 -0.000004 -0.000004 0.000014 5 O 0.000024 -0.000027 0.000132 0.000432 -0.000065 0.000215 6 C -0.048107 0.000063 0.002309 -0.037270 0.005480 -0.016249 7 H 0.002838 0.000019 -0.000173 -0.003932 -0.000193 0.000491 8 C 0.343218 0.002309 0.000063 0.005480 -0.037270 -0.033795 9 H -0.064674 -0.000173 0.000019 -0.000193 -0.003932 0.000160 10 C 0.360505 0.367828 -0.047095 0.006232 -0.036686 -0.029883 11 C -0.045469 -0.047095 0.367828 -0.036686 0.006232 -0.030771 12 C 0.008008 0.005446 -0.042708 0.369219 0.000148 -0.043913 13 C 5.082385 -0.042708 0.005446 0.000148 0.369219 0.327552 14 H -0.042708 0.592201 -0.006758 -0.000137 -0.005661 0.003026 15 H 0.005446 -0.006758 0.592201 -0.005661 -0.000137 -0.000116 16 H 0.000148 -0.000137 -0.005661 0.606830 0.000001 0.005288 17 H 0.369219 -0.005661 -0.000137 0.000001 0.606830 -0.036562 18 C 0.327552 0.003026 -0.000116 0.005288 -0.036562 5.111681 19 H -0.036319 -0.000170 0.000018 -0.000157 -0.001858 0.360620 20 H -0.025572 0.000506 -0.000009 -0.000133 -0.002562 0.367222 21 C -0.043913 -0.000116 0.003026 -0.036562 0.005288 0.351543 22 H 0.001518 -0.000009 0.000506 -0.002562 -0.000133 -0.030269 23 H 0.001133 0.000018 -0.000170 -0.001858 -0.000157 -0.032473 19 20 21 22 23 1 O 0.000069 -0.000061 0.000215 0.000001 0.000001 2 C -0.000008 0.000002 -0.000047 0.000002 -0.000008 3 H -0.000003 0.000001 -0.000086 0.000001 -0.000003 4 H 0.000000 0.000000 0.000014 0.000000 0.000000 5 O 0.000001 0.000001 0.002811 -0.000061 0.000069 6 C 0.001435 0.000220 -0.033795 0.003783 -0.005205 7 H -0.000441 0.000020 0.000160 -0.000230 0.006535 8 C -0.005205 0.003783 -0.016249 0.000220 0.001435 9 H 0.006535 -0.000230 0.000491 0.000020 -0.000441 10 C 0.005205 -0.004543 -0.030771 0.002201 0.000968 11 C 0.000968 0.002201 -0.029883 -0.004543 0.005205 12 C 0.001133 0.001518 0.327552 -0.025572 -0.036319 13 C -0.036319 -0.025572 -0.043913 0.001518 0.001133 14 H -0.000170 0.000506 -0.000116 -0.000009 0.000018 15 H 0.000018 -0.000009 0.003026 0.000506 -0.000170 16 H -0.000157 -0.000133 -0.036562 -0.002562 -0.001858 17 H -0.001858 -0.002562 0.005288 -0.000133 -0.000157 18 C 0.360620 0.367222 0.351543 -0.030269 -0.032473 19 H 0.605967 -0.036783 -0.032473 0.004279 -0.008683 20 H -0.036783 0.583397 -0.030269 -0.009863 0.004279 21 C -0.032473 -0.030269 5.111681 0.367222 0.360620 22 H 0.004279 -0.009863 0.367222 0.583397 -0.036783 23 H -0.008683 0.004279 0.360620 -0.036783 0.605967 Mulliken charges: 1 1 O -0.508716 2 C 0.211411 3 H 0.126467 4 H 0.138806 5 O -0.508716 6 C 0.129724 7 H 0.133402 8 C 0.129724 9 H 0.133402 10 C -0.113998 11 C -0.113998 12 C -0.147984 13 C -0.147984 14 H 0.131078 15 H 0.131078 16 H 0.131865 17 H 0.131865 18 C -0.276459 19 H 0.135870 20 H 0.146875 21 C -0.276459 22 H 0.146875 23 H 0.135870 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.508716 2 C 0.476685 5 O -0.508716 6 C 0.263126 8 C 0.263126 10 C 0.017080 11 C 0.017080 12 C -0.016118 13 C -0.016118 18 C 0.006286 21 C 0.006286 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= 6.749066095196D+02 E-N=-2.515053748129D+03 KE= 4.960199762638D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RB3LYP|6-31G(d)|C9H12O2|CT1515|12- Dec-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|O,-1.7231982726,1.1438257199,-0.27 55709171|C,-2.3435573832,-0.0000052741,0.2765900595|H,-2.2471566755,-0 .000015746,1.372100998|H,-3.402698429,-0.0000040037,-0.0081879462|O,-1 .7231949116,-1.1438238326,-0.2755929586|C,-0.4346997832,-0.7768962196, -0.7610631772|H,-0.338971201,-1.1877886473,-1.7737508843|C,-0.43470185 55,0.7769113035,-0.7610476152|H,-0.3389738261,1.1878243058,-1.77372701 75|C,0.6277423743,0.6693605743,1.4872355789|C,0.6277443518,-0.66938823 62,1.4872219422|C,0.7331244518,-1.2945553723,0.1156365486|C,0.73312067 77,1.2945559708,0.1156629391|H,0.5579826642,1.2777403306,2.3849076915| H,0.5579864313,-1.2777865003,2.3848816489|H,0.7141579835,-2.387803866, 0.1496852828|H,0.7141510472,2.3878037178,0.1497339292|C,2.0391817361,0 .7779987628,-0.5569887788|H,2.104121395,1.1685495319,-1.5805351639|H,2 .9038662203,1.1697415756,-0.0129354492|C,2.0391839203,-0.7779806621,-0 .5570047749|H,2.9038696395,-1.1697322456,-0.0129597221|H,2.1041244446, -1.1685101872,-1.5805592139||Version=EM64W-G09RevD.01|State=1-A|HF=-50 0.5857096|RMSD=4.118e-009|RMSF=2.692e-005|Dipole=0.6590058,0.0000007,0 .0376727|Quadrupole=-0.6949938,-1.3340675,2.0290613,0.0000152,-1.46126 92,-0.0000342|PG=C01 [X(C9H12O2)]||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 11 minutes 45.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 17:45:19 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\endo complete\DONE\CT1515 Endo Product Opt B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-1.7231982726,1.1438257199,-0.2755709171 C,0,-2.3435573832,-0.0000052741,0.2765900595 H,0,-2.2471566755,-0.000015746,1.372100998 H,0,-3.402698429,-0.0000040037,-0.0081879462 O,0,-1.7231949116,-1.1438238326,-0.2755929586 C,0,-0.4346997832,-0.7768962196,-0.7610631772 H,0,-0.338971201,-1.1877886473,-1.7737508843 C,0,-0.4347018555,0.7769113035,-0.7610476152 H,0,-0.3389738261,1.1878243058,-1.7737270175 C,0,0.6277423743,0.6693605743,1.4872355789 C,0,0.6277443518,-0.6693882362,1.4872219422 C,0,0.7331244518,-1.2945553723,0.1156365486 C,0,0.7331206777,1.2945559708,0.1156629391 H,0,0.5579826642,1.2777403306,2.3849076915 H,0,0.5579864313,-1.2777865003,2.3848816489 H,0,0.7141579835,-2.387803866,0.1496852828 H,0,0.7141510472,2.3878037178,0.1497339292 C,0,2.0391817361,0.7779987628,-0.5569887788 H,0,2.104121395,1.1685495319,-1.5805351639 H,0,2.9038662203,1.1697415756,-0.0129354492 C,0,2.0391839203,-0.7779806621,-0.5570047749 H,0,2.9038696395,-1.1697322456,-0.0129597221 H,0,2.1041244446,-1.1685101872,-1.5805592139 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4135 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.425 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0997 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0968 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4135 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.425 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0971 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5538 calculate D2E/DX2 analytically ! ! R9 R(6,12) 1.5493 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0971 calculate D2E/DX2 analytically ! ! R11 R(8,13) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3387 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.511 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0866 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.511 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0866 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0939 calculate D2E/DX2 analytically ! ! R18 R(12,21) 1.5573 calculate D2E/DX2 analytically ! ! R19 R(13,17) 1.0939 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.5573 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0974 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0941 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.556 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0941 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0974 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 108.7574 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 110.5276 calculate D2E/DX2 analytically ! ! A3 A(1,2,4) 108.8075 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 108.0348 calculate D2E/DX2 analytically ! ! A5 A(3,2,4) 110.0784 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 110.5276 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 108.8076 calculate D2E/DX2 analytically ! ! A8 A(2,5,6) 108.7574 calculate D2E/DX2 analytically ! ! A9 A(5,6,7) 107.2743 calculate D2E/DX2 analytically ! ! A10 A(5,6,8) 104.9214 calculate D2E/DX2 analytically ! ! A11 A(5,6,12) 113.7507 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 111.9965 calculate D2E/DX2 analytically ! ! A13 A(7,6,12) 109.3555 calculate D2E/DX2 analytically ! ! A14 A(8,6,12) 109.5188 calculate D2E/DX2 analytically ! ! A15 A(1,8,6) 104.9214 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 107.2743 calculate D2E/DX2 analytically ! ! A17 A(1,8,13) 113.7507 calculate D2E/DX2 analytically ! ! A18 A(6,8,9) 111.9965 calculate D2E/DX2 analytically ! ! A19 A(6,8,13) 109.5188 calculate D2E/DX2 analytically ! ! A20 A(9,8,13) 109.3555 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 114.4405 calculate D2E/DX2 analytically ! ! A22 A(11,10,14) 124.0472 calculate D2E/DX2 analytically ! ! A23 A(13,10,14) 121.5123 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 114.4405 calculate D2E/DX2 analytically ! ! A25 A(10,11,15) 124.0472 calculate D2E/DX2 analytically ! ! A26 A(12,11,15) 121.5123 calculate D2E/DX2 analytically ! ! A27 A(6,12,11) 108.8346 calculate D2E/DX2 analytically ! ! A28 A(6,12,16) 109.7826 calculate D2E/DX2 analytically ! ! A29 A(6,12,21) 106.0767 calculate D2E/DX2 analytically ! ! A30 A(11,12,16) 112.5825 calculate D2E/DX2 analytically ! ! A31 A(11,12,21) 108.2597 calculate D2E/DX2 analytically ! ! A32 A(16,12,21) 111.069 calculate D2E/DX2 analytically ! ! A33 A(8,13,10) 108.8346 calculate D2E/DX2 analytically ! ! A34 A(8,13,17) 109.7826 calculate D2E/DX2 analytically ! ! A35 A(8,13,18) 106.0766 calculate D2E/DX2 analytically ! ! A36 A(10,13,17) 112.5825 calculate D2E/DX2 analytically ! ! A37 A(10,13,18) 108.2597 calculate D2E/DX2 analytically ! ! A38 A(17,13,18) 111.069 calculate D2E/DX2 analytically ! ! A39 A(13,18,19) 109.5384 calculate D2E/DX2 analytically ! ! A40 A(13,18,20) 109.2239 calculate D2E/DX2 analytically ! ! A41 A(13,18,21) 109.3728 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 106.8328 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.8463 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.98 calculate D2E/DX2 analytically ! ! A45 A(12,21,18) 109.3728 calculate D2E/DX2 analytically ! ! A46 A(12,21,22) 109.2239 calculate D2E/DX2 analytically ! ! A47 A(12,21,23) 109.5384 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.98 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.8463 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 106.8328 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 99.5655 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,4) -139.4516 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) -21.4783 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,6) 12.8638 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 132.1255 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,13) -106.8078 calculate D2E/DX2 analytically ! ! D7 D(1,2,5,6) 21.4782 calculate D2E/DX2 analytically ! ! D8 D(3,2,5,6) -99.5655 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,6) 139.4516 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -132.1254 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -12.8637 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,12) 106.8079 calculate D2E/DX2 analytically ! ! D13 D(5,6,8,1) 0.0 calculate D2E/DX2 analytically ! ! D14 D(5,6,8,9) -116.0453 calculate D2E/DX2 analytically ! ! D15 D(5,6,8,13) 122.4586 calculate D2E/DX2 analytically ! ! D16 D(7,6,8,1) 116.0452 calculate D2E/DX2 analytically ! ! D17 D(7,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,6,8,13) -121.4961 calculate D2E/DX2 analytically ! ! D19 D(12,6,8,1) -122.4587 calculate D2E/DX2 analytically ! ! D20 D(12,6,8,9) 121.4961 calculate D2E/DX2 analytically ! ! D21 D(12,6,8,13) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,6,12,11) -62.8136 calculate D2E/DX2 analytically ! ! D23 D(5,6,12,16) 60.8196 calculate D2E/DX2 analytically ! ! D24 D(5,6,12,21) -179.098 calculate D2E/DX2 analytically ! ! D25 D(7,6,12,11) 177.2902 calculate D2E/DX2 analytically ! ! D26 D(7,6,12,16) -59.0767 calculate D2E/DX2 analytically ! ! D27 D(7,6,12,21) 61.0058 calculate D2E/DX2 analytically ! ! D28 D(8,6,12,11) 54.2164 calculate D2E/DX2 analytically ! ! D29 D(8,6,12,16) 177.8496 calculate D2E/DX2 analytically ! ! D30 D(8,6,12,21) -62.068 calculate D2E/DX2 analytically ! ! D31 D(1,8,13,10) 62.8136 calculate D2E/DX2 analytically ! ! D32 D(1,8,13,17) -60.8196 calculate D2E/DX2 analytically ! ! D33 D(1,8,13,18) 179.098 calculate D2E/DX2 analytically ! ! D34 D(6,8,13,10) -54.2164 calculate D2E/DX2 analytically ! ! D35 D(6,8,13,17) -177.8495 calculate D2E/DX2 analytically ! ! D36 D(6,8,13,18) 62.0681 calculate D2E/DX2 analytically ! ! D37 D(9,8,13,10) -177.2901 calculate D2E/DX2 analytically ! ! D38 D(9,8,13,17) 59.0767 calculate D2E/DX2 analytically ! ! D39 D(9,8,13,18) -61.0057 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D41 D(13,10,11,15) -179.9498 calculate D2E/DX2 analytically ! ! D42 D(14,10,11,12) 179.9498 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,15) 0.0 calculate D2E/DX2 analytically ! ! D44 D(11,10,13,8) 57.1264 calculate D2E/DX2 analytically ! ! D45 D(11,10,13,17) 179.0752 calculate D2E/DX2 analytically ! ! D46 D(11,10,13,18) -57.749 calculate D2E/DX2 analytically ! ! D47 D(14,10,13,8) -122.8248 calculate D2E/DX2 analytically ! ! D48 D(14,10,13,17) -0.8761 calculate D2E/DX2 analytically ! ! D49 D(14,10,13,18) 122.2998 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,6) -57.1264 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,16) -179.0752 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,21) 57.749 calculate D2E/DX2 analytically ! ! D53 D(15,11,12,6) 122.8248 calculate D2E/DX2 analytically ! ! D54 D(15,11,12,16) 0.8761 calculate D2E/DX2 analytically ! ! D55 D(15,11,12,21) -122.2998 calculate D2E/DX2 analytically ! ! D56 D(6,12,21,18) 61.971 calculate D2E/DX2 analytically ! ! D57 D(6,12,21,22) -176.3907 calculate D2E/DX2 analytically ! ! D58 D(6,12,21,23) -59.7006 calculate D2E/DX2 analytically ! ! D59 D(11,12,21,18) -54.7007 calculate D2E/DX2 analytically ! ! D60 D(11,12,21,22) 66.9376 calculate D2E/DX2 analytically ! ! D61 D(11,12,21,23) -176.3722 calculate D2E/DX2 analytically ! ! D62 D(16,12,21,18) -178.7878 calculate D2E/DX2 analytically ! ! D63 D(16,12,21,22) -57.1495 calculate D2E/DX2 analytically ! ! D64 D(16,12,21,23) 59.5406 calculate D2E/DX2 analytically ! ! D65 D(8,13,18,19) 59.7006 calculate D2E/DX2 analytically ! ! D66 D(8,13,18,20) 176.3907 calculate D2E/DX2 analytically ! ! D67 D(8,13,18,21) -61.971 calculate D2E/DX2 analytically ! ! D68 D(10,13,18,19) 176.3723 calculate D2E/DX2 analytically ! ! D69 D(10,13,18,20) -66.9376 calculate D2E/DX2 analytically ! ! D70 D(10,13,18,21) 54.7007 calculate D2E/DX2 analytically ! ! D71 D(17,13,18,19) -59.5406 calculate D2E/DX2 analytically ! ! D72 D(17,13,18,20) 57.1495 calculate D2E/DX2 analytically ! ! D73 D(17,13,18,21) 178.7878 calculate D2E/DX2 analytically ! ! D74 D(13,18,21,12) 0.0 calculate D2E/DX2 analytically ! ! D75 D(13,18,21,22) -120.5731 calculate D2E/DX2 analytically ! ! D76 D(13,18,21,23) 120.8797 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,12) -120.8797 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 118.5473 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) 0.0 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,12) 120.573 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -118.5473 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 8 0 -1.723198 1.143826 -0.275571 2 6 0 -2.343557 -0.000005 0.276590 3 1 0 -2.247157 -0.000016 1.372101 4 1 0 -3.402698 -0.000004 -0.008188 5 8 0 -1.723195 -1.143824 -0.275593 6 6 0 -0.434700 -0.776896 -0.761063 7 1 0 -0.338971 -1.187789 -1.773751 8 6 0 -0.434702 0.776911 -0.761048 9 1 0 -0.338974 1.187824 -1.773727 10 6 0 0.627742 0.669361 1.487236 11 6 0 0.627744 -0.669388 1.487222 12 6 0 0.733124 -1.294555 0.115637 13 6 0 0.733121 1.294556 0.115663 14 1 0 0.557983 1.277740 2.384908 15 1 0 0.557986 -1.277787 2.384882 16 1 0 0.714158 -2.387804 0.149685 17 1 0 0.714151 2.387804 0.149734 18 6 0 2.039182 0.777999 -0.556989 19 1 0 2.104121 1.168550 -1.580535 20 1 0 2.903866 1.169742 -0.012935 21 6 0 2.039184 -0.777981 -0.557005 22 1 0 2.903870 -1.169732 -0.012960 23 1 0 2.104124 -1.168510 -1.580559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.413533 0.000000 3 H 2.073096 1.099744 0.000000 4 H 2.049527 1.096758 1.800132 0.000000 5 O 2.287650 1.413533 2.073096 2.049527 0.000000 6 C 2.363282 2.307384 2.904984 3.159019 1.424969 7 H 3.097911 3.103722 3.866311 3.730210 2.040217 8 C 1.424969 2.307384 2.904984 3.159019 2.363282 9 H 2.040217 3.103723 3.866311 3.730211 3.097912 10 C 2.976496 3.277550 2.954042 4.350723 3.452841 11 C 3.452842 3.277550 2.954043 4.350724 2.976495 12 C 3.483140 3.341816 3.483764 4.335462 2.491844 13 C 2.491844 3.341816 3.483763 4.335461 3.483140 14 H 3.507116 3.807436 3.244572 4.800680 4.259813 15 H 4.259814 3.807437 3.244572 4.800681 3.507116 16 H 4.312071 3.881663 3.995650 4.761829 2.769303 17 H 2.769303 3.881663 3.995648 4.761829 4.312070 18 C 3.790584 4.528636 4.764388 5.524539 4.234154 19 H 4.043751 4.959464 5.386764 5.844900 4.658143 20 H 4.634585 5.384012 5.460741 6.414132 5.179891 21 C 4.234155 4.528636 4.764388 5.524539 3.790584 22 H 5.179891 5.384013 5.460742 6.414132 4.634585 23 H 4.658142 4.959464 5.386764 5.844900 4.043751 6 7 8 9 10 6 C 0.000000 7 H 1.097056 0.000000 8 C 1.553808 2.212415 0.000000 9 H 2.212415 2.375613 1.097056 0.000000 10 C 2.876680 3.875251 2.489002 3.440526 0.000000 11 C 2.489002 3.440526 2.876680 3.875251 1.338749 12 C 1.549318 2.174988 2.534436 3.298681 2.397781 13 C 2.534436 3.298682 1.549318 2.174988 1.511021 14 H 3.886397 4.917093 3.336658 4.255215 1.086650 15 H 3.336658 4.255215 3.886397 4.917093 2.145231 16 H 2.178155 2.499745 3.487798 4.194487 3.338078 17 H 3.487798 4.194487 2.178155 2.499745 2.179317 18 C 2.929067 3.316691 2.482285 2.702597 2.486527 19 H 3.301804 3.399759 2.696398 2.450798 3.440945 20 H 3.936384 4.378860 3.443839 3.690085 2.771576 21 C 2.482286 2.702598 2.929067 3.316691 2.875045 22 H 3.443839 3.690085 3.936384 4.378859 3.288404 23 H 2.696398 2.450798 3.301803 3.399758 3.868958 11 12 13 14 15 11 C 0.000000 12 C 1.511021 0.000000 13 C 2.397781 2.589111 0.000000 14 H 2.145231 3.434672 2.276055 0.000000 15 H 1.086650 2.276055 3.434672 2.555527 0.000000 16 H 2.179317 1.093943 3.682566 4.296141 2.500526 17 H 3.338078 3.682566 1.093943 2.500526 4.296141 18 C 2.875045 2.540412 1.557269 3.331433 3.882627 19 H 3.868958 3.289911 2.184630 4.257606 4.909137 20 H 3.288404 3.286550 2.178130 3.356261 4.152478 21 C 2.486527 1.557269 2.540412 3.882627 3.331433 22 H 2.771576 2.178131 3.286550 4.152478 3.356261 23 H 3.440945 2.184630 3.289911 4.909137 4.257606 16 17 18 19 20 16 H 0.000000 17 H 4.775608 0.000000 18 C 3.503910 2.201508 0.000000 19 H 4.192053 2.532278 1.097449 0.000000 20 H 4.180598 2.510974 1.094137 1.759819 0.000000 21 C 2.201508 3.503910 1.555979 2.200184 2.199388 22 H 2.510974 4.180598 2.199388 2.926508 2.339474 23 H 2.532278 4.192053 2.200184 2.337060 2.926509 21 22 23 21 C 0.000000 22 H 1.094137 0.000000 23 H 1.097449 1.759819 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 8 0 1.726696 -1.143825 -0.272220 2 6 0 2.344544 0.000000 0.282762 3 1 0 2.243171 0.000000 1.377824 4 1 0 3.404966 0.000000 0.002794 5 8 0 1.726695 1.143825 -0.272220 6 6 0 0.440417 0.776904 -0.763538 7 1 0 0.349286 1.187806 -1.776645 8 6 0 0.440417 -0.776904 -0.763537 9 1 0 0.349286 -1.187807 -1.776645 10 6 0 -0.632221 -0.669374 1.479901 11 6 0 -0.632222 0.669375 1.479901 12 6 0 -0.731374 1.294556 0.107857 13 6 0 -0.731374 -1.294556 0.107859 14 1 0 -0.566538 -1.277762 2.377875 15 1 0 -0.566538 1.277765 2.377874 16 1 0 -0.712561 2.387804 0.142002 17 1 0 -0.712560 -2.387804 0.142005 18 6 0 -2.034368 -0.777990 -0.570709 19 1 0 -2.094661 -1.168531 -1.594544 20 1 0 -2.901513 -1.169737 -0.030590 21 6 0 -2.034368 0.777989 -0.570710 22 1 0 -2.901513 1.169737 -0.030592 23 1 0 -2.094661 1.168529 -1.594545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406862 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 674.9066095196 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\endo complete\DONE\CT1515 Endo Product 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. 48 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= 3.28D-13 7.64D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.70D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 398 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 0.70833 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 O 8.247638 0.264797 -0.049626 -0.034084 -0.048662 -0.036361 2 C 0.264797 4.639606 0.358832 0.364983 0.264797 -0.059602 3 H -0.049626 0.358832 0.673620 -0.069857 -0.049626 0.001235 4 H -0.034084 0.364983 -0.069857 0.627350 -0.034084 0.003252 5 O -0.048662 0.264797 -0.049626 -0.034084 8.247638 0.246287 6 C -0.036361 -0.059602 0.001235 0.003252 0.246287 4.892630 7 H 0.002296 0.006309 -0.000527 0.000260 -0.041649 0.365726 8 C 0.246287 -0.059602 0.001235 0.003252 -0.036361 0.331143 9 H -0.041649 0.006309 -0.000527 0.000260 0.002296 -0.034798 10 C 0.005344 0.001171 0.001422 0.000368 -0.000935 -0.028431 11 C -0.000935 0.001171 0.001422 0.000368 0.005344 -0.026687 12 C 0.000024 0.000408 0.002649 -0.000444 -0.049861 0.343218 13 C -0.049861 0.000408 0.002649 -0.000444 0.000024 -0.048107 14 H 0.000132 -0.000082 0.000313 -0.000003 -0.000027 0.000063 15 H -0.000027 -0.000082 0.000313 -0.000003 0.000132 0.002309 16 H -0.000065 -0.000365 0.000090 -0.000004 0.000432 -0.037270 17 H 0.000432 -0.000365 0.000090 -0.000004 -0.000065 0.005480 18 C 0.002811 -0.000047 -0.000086 0.000014 0.000215 -0.016249 19 H 0.000069 -0.000008 -0.000003 0.000000 0.000001 0.001435 20 H -0.000061 0.000002 0.000001 0.000000 0.000001 0.000220 21 C 0.000215 -0.000047 -0.000086 0.000014 0.002811 -0.033795 22 H 0.000001 0.000002 0.000001 0.000000 -0.000061 0.003783 23 H 0.000001 -0.000008 -0.000003 0.000000 0.000069 -0.005205 7 8 9 10 11 12 1 O 0.002296 0.246287 -0.041649 0.005344 -0.000935 0.000024 2 C 0.006309 -0.059602 0.006309 0.001171 0.001171 0.000408 3 H -0.000527 0.001235 -0.000527 0.001422 0.001422 0.002649 4 H 0.000260 0.003252 0.000260 0.000368 0.000368 -0.000444 5 O -0.041649 -0.036361 0.002296 -0.000935 0.005344 -0.049861 6 C 0.365726 0.331143 -0.034798 -0.028431 -0.026687 0.343218 7 H 0.627300 -0.034798 -0.005568 0.000872 0.005960 -0.064674 8 C -0.034798 4.892630 0.365726 -0.026687 -0.028431 -0.048107 9 H -0.005568 0.365726 0.627300 0.005960 0.000872 0.002838 10 C 0.000872 -0.026687 0.005960 4.941698 0.664726 -0.045469 11 C 0.005960 -0.028431 0.000872 0.664726 4.941698 0.360505 12 C -0.064674 -0.048107 0.002838 -0.045469 0.360505 5.082384 13 C 0.002838 0.343218 -0.064674 0.360505 -0.045469 0.008009 14 H 0.000019 0.002309 -0.000173 0.367828 -0.047095 0.005446 15 H -0.000173 0.000063 0.000019 -0.047095 0.367828 -0.042708 16 H -0.003932 0.005480 -0.000193 0.006232 -0.036686 0.369219 17 H -0.000193 -0.037270 -0.003932 -0.036686 0.006232 0.000148 18 C 0.000491 -0.033795 0.000160 -0.029883 -0.030771 -0.043913 19 H -0.000441 -0.005205 0.006535 0.005205 0.000968 0.001133 20 H 0.000020 0.003783 -0.000230 -0.004543 0.002201 0.001518 21 C 0.000160 -0.016249 0.000491 -0.030771 -0.029883 0.327552 22 H -0.000230 0.000220 0.000020 0.002201 -0.004543 -0.025572 23 H 0.006535 0.001435 -0.000441 0.000968 0.005205 -0.036319 13 14 15 16 17 18 1 O -0.049861 0.000132 -0.000027 -0.000065 0.000432 0.002811 2 C 0.000408 -0.000082 -0.000082 -0.000365 -0.000365 -0.000047 3 H 0.002649 0.000313 0.000313 0.000090 0.000090 -0.000086 4 H -0.000444 -0.000003 -0.000003 -0.000004 -0.000004 0.000014 5 O 0.000024 -0.000027 0.000132 0.000432 -0.000065 0.000215 6 C -0.048107 0.000063 0.002309 -0.037270 0.005480 -0.016249 7 H 0.002838 0.000019 -0.000173 -0.003932 -0.000193 0.000491 8 C 0.343218 0.002309 0.000063 0.005480 -0.037270 -0.033795 9 H -0.064674 -0.000173 0.000019 -0.000193 -0.003932 0.000160 10 C 0.360505 0.367828 -0.047095 0.006232 -0.036686 -0.029883 11 C -0.045469 -0.047095 0.367828 -0.036686 0.006232 -0.030771 12 C 0.008009 0.005446 -0.042708 0.369219 0.000148 -0.043913 13 C 5.082384 -0.042708 0.005446 0.000148 0.369219 0.327552 14 H -0.042708 0.592201 -0.006758 -0.000137 -0.005661 0.003026 15 H 0.005446 -0.006758 0.592201 -0.005661 -0.000137 -0.000116 16 H 0.000148 -0.000137 -0.005661 0.606830 0.000001 0.005288 17 H 0.369219 -0.005661 -0.000137 0.000001 0.606830 -0.036562 18 C 0.327552 0.003026 -0.000116 0.005288 -0.036562 5.111681 19 H -0.036319 -0.000170 0.000018 -0.000157 -0.001858 0.360620 20 H -0.025572 0.000506 -0.000009 -0.000133 -0.002562 0.367222 21 C -0.043913 -0.000116 0.003026 -0.036562 0.005288 0.351543 22 H 0.001518 -0.000009 0.000506 -0.002562 -0.000133 -0.030269 23 H 0.001133 0.000018 -0.000170 -0.001858 -0.000157 -0.032473 19 20 21 22 23 1 O 0.000069 -0.000061 0.000215 0.000001 0.000001 2 C -0.000008 0.000002 -0.000047 0.000002 -0.000008 3 H -0.000003 0.000001 -0.000086 0.000001 -0.000003 4 H 0.000000 0.000000 0.000014 0.000000 0.000000 5 O 0.000001 0.000001 0.002811 -0.000061 0.000069 6 C 0.001435 0.000220 -0.033795 0.003783 -0.005205 7 H -0.000441 0.000020 0.000160 -0.000230 0.006535 8 C -0.005205 0.003783 -0.016249 0.000220 0.001435 9 H 0.006535 -0.000230 0.000491 0.000020 -0.000441 10 C 0.005205 -0.004543 -0.030771 0.002201 0.000968 11 C 0.000968 0.002201 -0.029883 -0.004543 0.005205 12 C 0.001133 0.001518 0.327552 -0.025572 -0.036319 13 C -0.036319 -0.025572 -0.043913 0.001518 0.001133 14 H -0.000170 0.000506 -0.000116 -0.000009 0.000018 15 H 0.000018 -0.000009 0.003026 0.000506 -0.000170 16 H -0.000157 -0.000133 -0.036562 -0.002562 -0.001858 17 H -0.001858 -0.002562 0.005288 -0.000133 -0.000157 18 C 0.360620 0.367222 0.351543 -0.030269 -0.032473 19 H 0.605967 -0.036783 -0.032473 0.004279 -0.008683 20 H -0.036783 0.583397 -0.030269 -0.009863 0.004279 21 C -0.032473 -0.030269 5.111681 0.367222 0.360620 22 H 0.004279 -0.009863 0.367222 0.583397 -0.036783 23 H -0.008683 0.004279 0.360620 -0.036783 0.605967 Mulliken charges: 1 1 O -0.508716 2 C 0.211412 3 H 0.126467 4 H 0.138806 5 O -0.508716 6 C 0.129724 7 H 0.133402 8 C 0.129724 9 H 0.133402 10 C -0.113998 11 C -0.113998 12 C -0.147983 13 C -0.147983 14 H 0.131078 15 H 0.131078 16 H 0.131865 17 H 0.131865 18 C -0.276459 19 H 0.135870 20 H 0.146875 21 C -0.276459 22 H 0.146875 23 H 0.135870 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.508716 2 C 0.476685 5 O -0.508716 6 C 0.263126 8 C 0.263126 10 C 0.017080 11 C 0.017080 12 C -0.016118 13 C -0.016118 18 C 0.006286 21 C 0.006286 APT charges: 1 1 O -0.688287 2 C 0.839480 3 H -0.093061 4 H -0.079990 5 O -0.688287 6 C 0.434933 7 H -0.070861 8 C 0.434933 9 H -0.070861 10 C -0.035101 11 C -0.035101 12 C 0.049084 13 C 0.049084 14 H 0.011831 15 H 0.011831 16 H -0.043183 17 H -0.043183 18 C 0.091033 19 H -0.042335 20 H -0.040329 21 C 0.091033 22 H -0.040329 23 H -0.042335 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.688287 2 C 0.666429 5 O -0.688287 6 C 0.364073 8 C 0.364073 10 C -0.023271 11 C -0.023271 12 C 0.005901 13 C 0.005901 18 C 0.008369 21 C 0.008369 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= -894.7021 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= 6.749066095196D+02 E-N=-2.515053745726D+03 KE= 4.960199754020D+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 --- -5.8776 0.0007 0.0008 0.0010 8.7542 9.6999 Low frequencies --- 82.0108 179.8807 221.6572 Diagonal vibrational polarizability: 11.8382482 3.6653854 7.4604706 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 179.8761 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 8 -0.04 0.03 0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 2 6 0.00 0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 3 1 0.00 0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 4 1 0.00 0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 5 8 0.04 0.03 -0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 6 6 -0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 0.04 0.02 7 1 -0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 8 6 0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 9 1 0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 10 6 -0.06 -0.12 -0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 11 6 0.06 -0.12 0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 12 6 0.06 -0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 13 6 -0.06 -0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 14 1 -0.10 -0.17 -0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 15 1 0.10 -0.17 0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 16 1 0.12 -0.04 0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 17 1 -0.12 -0.04 -0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 18 6 0.00 0.07 -0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 19 1 0.10 0.22 -0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 20 1 -0.05 0.00 -0.25 0.02 0.00 0.09 0.01 0.19 0.42 21 6 0.00 0.07 0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 22 1 0.05 0.00 0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 23 1 -0.10 0.22 0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 4 5 6 A A A Frequencies -- 223.0798 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 8 -0.10 -0.02 0.20 -0.21 -0.04 0.10 -0.07 0.00 -0.01 2 6 0.01 0.00 0.04 0.00 -0.12 0.00 -0.08 0.00 -0.02 3 1 0.25 0.00 0.06 0.00 -0.02 0.00 -0.07 0.00 -0.02 4 1 -0.04 0.00 -0.19 0.00 -0.32 0.00 -0.08 0.00 -0.02 5 8 -0.10 0.02 0.20 0.21 -0.04 -0.10 -0.07 0.00 -0.01 6 6 0.00 0.00 -0.06 0.06 0.18 0.05 -0.08 0.01 0.04 7 1 0.14 0.01 -0.07 0.05 0.27 0.09 -0.12 0.00 0.04 8 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 -0.08 -0.01 0.04 9 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 -0.12 0.00 0.04 10 6 0.20 0.00 -0.12 0.04 0.06 -0.03 0.12 0.00 0.07 11 6 0.20 0.00 -0.12 -0.04 0.06 0.03 0.12 0.00 0.07 12 6 -0.02 0.00 -0.11 -0.06 0.05 0.04 -0.03 0.00 0.07 13 6 -0.02 0.00 -0.11 0.06 0.05 -0.04 -0.03 0.00 0.07 14 1 0.44 0.00 -0.14 0.09 0.03 -0.05 0.37 0.00 0.05 15 1 0.44 0.00 -0.14 -0.09 0.03 0.05 0.37 0.00 0.05 16 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 17 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 18 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 19 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 0.34 0.00 -0.15 20 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 21 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 22 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 23 1 -0.21 0.00 0.05 -0.16 -0.12 0.06 0.34 0.00 -0.15 7 8 9 A A A Frequencies -- 408.3576 482.8103 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 8 -0.05 0.10 -0.06 0.16 0.01 -0.05 0.10 -0.07 0.03 2 6 0.00 0.04 0.00 0.12 0.00 0.04 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.01 0.00 4 1 0.00 -0.02 0.00 0.14 0.00 0.15 0.00 0.13 0.00 5 8 0.05 0.10 0.06 0.16 -0.01 -0.05 -0.10 -0.07 -0.03 6 6 0.08 0.07 -0.05 0.03 0.00 0.10 -0.09 -0.04 0.08 7 1 0.15 0.04 -0.06 0.04 -0.04 0.09 -0.21 0.03 0.12 8 6 -0.08 0.07 0.05 0.03 0.00 0.10 0.09 -0.04 -0.08 9 1 -0.15 0.04 0.06 0.04 0.04 0.09 0.21 0.03 -0.12 10 6 -0.26 -0.03 0.05 0.03 0.00 0.00 -0.14 0.16 -0.14 11 6 0.26 -0.03 -0.05 0.03 0.00 0.00 0.14 0.16 0.14 12 6 0.13 -0.05 -0.05 -0.15 -0.02 0.01 -0.03 0.05 0.16 13 6 -0.13 -0.05 0.05 -0.15 0.02 0.01 0.03 0.05 -0.16 14 1 -0.52 0.00 0.09 0.49 0.00 -0.03 -0.29 0.03 -0.22 15 1 0.52 0.00 -0.09 0.49 0.00 -0.03 0.29 0.03 0.22 16 1 0.01 -0.05 -0.04 -0.22 -0.01 0.01 -0.06 0.06 -0.05 17 1 -0.01 -0.05 0.04 -0.22 0.01 0.01 0.06 0.06 0.05 18 6 -0.09 -0.12 -0.01 -0.19 0.01 -0.07 -0.04 -0.08 -0.04 19 1 -0.05 -0.12 -0.02 -0.14 -0.02 -0.06 -0.30 -0.09 -0.03 20 1 -0.15 -0.06 -0.06 -0.18 -0.02 -0.08 0.10 -0.07 0.19 21 6 0.09 -0.12 0.01 -0.19 -0.01 -0.07 0.04 -0.08 0.04 22 1 0.15 -0.06 0.06 -0.18 0.02 -0.08 -0.10 -0.07 -0.19 23 1 0.05 -0.12 0.02 -0.14 0.02 -0.06 0.30 -0.09 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 8 0.01 0.01 -0.03 -0.04 0.07 -0.03 0.00 0.06 -0.01 2 6 0.00 0.00 -0.01 0.00 0.08 0.00 0.03 0.00 0.03 3 1 -0.02 0.00 -0.01 0.00 0.04 0.00 0.06 0.00 0.03 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 5 8 0.01 -0.01 -0.03 0.04 0.07 0.03 0.00 -0.06 -0.01 6 6 -0.08 0.05 0.19 0.06 -0.09 0.06 -0.04 -0.01 0.05 7 1 -0.07 -0.17 0.10 0.00 -0.05 0.08 -0.02 -0.05 0.03 8 6 -0.08 -0.05 0.19 -0.06 -0.09 -0.06 -0.04 0.01 0.05 9 1 -0.07 0.17 0.10 0.00 -0.05 -0.08 -0.02 0.05 0.03 10 6 -0.04 -0.01 -0.23 0.16 0.10 -0.07 0.13 0.00 -0.03 11 6 -0.04 0.01 -0.23 -0.16 0.10 0.07 0.13 0.00 -0.03 12 6 -0.02 0.30 0.00 0.15 -0.07 0.03 0.01 0.03 0.01 13 6 -0.02 -0.30 0.00 -0.15 -0.07 -0.03 0.01 -0.03 0.01 14 1 0.23 0.22 -0.10 0.38 0.09 -0.10 -0.66 0.03 0.05 15 1 0.23 -0.22 -0.10 -0.38 0.09 0.10 -0.66 -0.03 0.05 16 1 -0.06 0.30 0.04 0.13 -0.06 -0.16 0.01 0.03 0.01 17 1 -0.06 -0.30 0.04 -0.13 -0.06 0.16 0.01 -0.03 0.01 18 6 0.12 -0.04 0.07 -0.17 -0.08 -0.08 -0.07 -0.01 -0.03 19 1 -0.04 0.03 0.05 -0.12 0.02 -0.12 0.03 0.01 -0.05 20 1 0.09 0.09 0.11 -0.28 0.01 -0.19 -0.09 -0.06 -0.11 21 6 0.12 0.04 0.07 0.17 -0.08 0.08 -0.07 0.01 -0.03 22 1 0.09 -0.09 0.11 0.28 0.01 0.19 -0.09 0.06 -0.11 23 1 -0.04 -0.03 0.05 0.12 0.02 0.12 0.03 -0.01 -0.05 13 14 15 A A A Frequencies -- 744.3298 791.6755 812.5852 Red. masses -- 7.1264 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 8 -0.05 0.40 -0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 2 6 0.15 0.00 0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 3 1 0.40 0.00 0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 4 1 0.12 0.00 -0.04 -0.04 0.00 0.00 0.00 0.30 0.00 5 8 -0.05 -0.40 -0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 6 6 -0.08 -0.14 -0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 7 1 0.00 -0.01 0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 8 6 -0.08 0.14 -0.03 -0.02 0.08 0.15 0.03 0.20 0.09 9 1 0.00 0.01 0.02 -0.11 0.23 0.09 0.06 0.23 0.09 10 6 -0.08 0.00 -0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 11 6 -0.08 0.00 -0.01 0.02 0.00 -0.01 -0.05 -0.04 -0.08 12 6 0.02 -0.05 -0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 13 6 0.02 0.05 -0.02 0.05 0.10 -0.05 -0.06 0.04 0.03 14 1 0.36 -0.03 -0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 15 1 0.36 0.03 -0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 16 1 0.13 -0.05 -0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 17 1 0.13 0.05 -0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 18 6 0.06 0.00 0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 19 1 0.01 -0.01 0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 20 1 0.08 0.02 0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 21 6 0.06 0.00 0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 22 1 0.08 -0.02 0.07 0.19 -0.20 0.32 0.29 0.05 0.18 23 1 0.01 0.01 0.03 -0.31 0.24 0.05 0.06 0.03 0.09 16 17 18 A A A Frequencies -- 834.7067 859.3937 865.8210 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1446 9.1978 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.03 0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 2 6 0.00 0.00 0.01 0.00 0.02 0.00 0.02 0.00 0.02 3 1 0.05 0.00 0.01 0.00 -0.01 0.00 0.06 0.00 0.02 4 1 0.00 0.00 -0.02 0.00 0.03 0.00 0.02 0.00 0.00 5 8 0.00 -0.03 0.01 0.02 -0.01 -0.02 0.02 -0.02 0.00 6 6 0.00 0.06 -0.07 -0.06 0.01 0.16 -0.02 0.08 -0.03 7 1 0.05 0.13 -0.05 -0.15 0.23 0.26 0.02 0.17 0.00 8 6 0.00 -0.06 -0.07 0.06 0.01 -0.16 -0.02 -0.08 -0.03 9 1 0.05 -0.13 -0.05 0.15 0.23 -0.26 0.02 -0.17 0.00 10 6 0.00 -0.01 0.10 -0.02 0.04 0.13 0.04 0.00 0.00 11 6 0.00 0.01 0.10 0.02 0.04 -0.13 0.04 0.00 0.00 12 6 0.03 0.12 0.02 -0.06 -0.15 -0.01 -0.11 -0.03 0.00 13 6 0.03 -0.12 0.02 0.06 -0.15 0.01 -0.11 0.03 0.00 14 1 0.04 0.02 0.12 -0.12 0.30 0.32 -0.19 -0.03 -0.01 15 1 0.04 -0.02 0.12 0.12 0.30 -0.32 -0.19 0.03 -0.01 16 1 0.08 0.12 0.11 -0.06 -0.15 0.00 -0.45 -0.03 0.01 17 1 0.08 -0.12 0.11 0.06 -0.15 0.00 -0.45 0.03 0.01 18 6 -0.02 -0.09 -0.11 -0.03 0.05 -0.01 0.10 0.13 0.00 19 1 -0.37 -0.35 0.02 -0.08 0.14 -0.05 -0.08 -0.06 0.09 20 1 0.04 0.24 0.23 -0.09 0.12 -0.06 0.11 0.34 0.17 21 6 -0.02 0.09 -0.11 0.03 0.05 0.01 0.10 -0.13 0.00 22 1 0.04 -0.24 0.23 0.09 0.12 0.06 0.11 -0.34 0.17 23 1 -0.37 0.35 0.02 0.08 0.14 0.05 -0.08 0.06 0.09 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 -- 12.2336 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 2 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 3 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 4 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 5 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 6 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 0.01 7 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 8 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 -0.01 9 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 10 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 -0.11 0.00 0.03 11 6 -0.01 -0.02 0.01 0.01 0.04 0.15 0.11 0.00 -0.03 12 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 0.02 0.00 0.01 13 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 -0.02 0.00 -0.01 14 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 0.04 0.00 15 1 0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 0.04 0.00 16 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 0.06 0.00 0.04 17 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 -0.06 0.00 -0.04 18 6 0.04 -0.02 0.12 0.01 0.07 0.02 0.02 0.00 0.00 19 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 -0.03 -0.02 0.01 20 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 -0.02 0.05 21 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 -0.02 0.00 0.00 22 1 0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 -0.02 -0.05 23 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 0.03 -0.02 -0.01 22 23 24 A A A Frequencies -- 997.5419 999.6208 1003.2433 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1208 9.9726 3.6449 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 -0.11 -0.04 0.05 -0.15 -0.01 0.02 0.04 0.01 2 6 0.00 0.29 0.00 0.26 0.00 0.20 0.00 -0.07 0.00 3 1 0.00 0.16 0.00 0.18 0.00 0.19 0.00 -0.03 0.00 4 1 0.00 0.37 0.00 0.28 0.00 0.25 0.00 -0.11 0.00 5 8 0.05 -0.11 0.04 0.05 0.15 -0.01 -0.02 0.04 -0.01 6 6 0.11 -0.05 0.00 -0.22 -0.13 -0.11 -0.02 -0.02 0.01 7 1 0.39 -0.01 0.00 -0.27 -0.19 -0.13 -0.13 -0.05 0.01 8 6 -0.11 -0.05 0.00 -0.22 0.13 -0.11 0.02 -0.02 -0.01 9 1 -0.39 -0.01 0.00 -0.27 0.19 -0.13 0.13 -0.05 -0.01 10 6 0.02 -0.02 0.06 0.01 -0.01 0.02 0.06 -0.01 0.13 11 6 -0.02 -0.02 -0.06 0.01 0.01 0.02 -0.06 -0.01 -0.13 12 6 -0.05 0.05 0.02 -0.07 0.01 -0.02 0.09 0.08 0.08 13 6 0.05 0.05 -0.02 -0.07 -0.01 -0.02 -0.09 0.08 -0.08 14 1 -0.08 0.05 0.11 -0.07 -0.04 0.00 -0.10 0.17 0.26 15 1 0.08 0.05 -0.11 -0.07 0.04 0.00 0.10 0.17 -0.26 16 1 -0.17 0.05 0.12 0.17 0.00 -0.14 0.32 0.07 0.27 17 1 0.17 0.05 -0.12 0.17 0.00 -0.14 -0.32 0.07 -0.27 18 6 0.00 -0.01 -0.08 0.07 -0.07 0.02 0.04 -0.05 -0.05 19 1 -0.25 0.02 -0.08 0.07 -0.16 0.05 -0.12 -0.14 -0.01 20 1 0.14 -0.01 0.14 -0.01 0.11 0.01 0.22 -0.14 0.17 21 6 0.00 -0.01 0.08 0.07 0.07 0.02 -0.04 -0.05 0.05 22 1 -0.14 -0.01 -0.14 -0.01 -0.11 0.01 -0.22 -0.14 -0.17 23 1 0.25 0.02 0.08 0.07 0.16 0.05 0.12 -0.14 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 8.9831 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 2 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 3 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 4 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 5 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 6 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 7 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 8 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 9 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 10 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 11 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 12 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 13 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 14 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 15 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 16 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 17 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 18 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 19 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 20 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 21 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 22 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 23 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 28 29 30 A A A Frequencies -- 1108.7001 1114.8399 1140.4471 Red. masses -- 6.9740 1.7387 2.7903 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0123 0.1833 165.7602 Atom AN X Y Z X Y Z X Y Z 1 8 0.18 0.08 0.11 0.00 0.00 -0.02 -0.11 -0.05 -0.11 2 6 0.00 -0.22 0.00 0.00 0.02 0.00 0.08 0.00 0.24 3 1 0.00 0.30 0.00 0.00 0.05 0.00 0.56 0.00 0.27 4 1 0.00 0.12 0.00 0.00 -0.07 0.00 -0.09 0.00 -0.34 5 8 -0.18 0.08 -0.11 0.00 0.00 0.02 -0.11 0.05 -0.11 6 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 0.10 0.05 0.03 7 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 -0.22 -0.08 8 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 0.10 -0.05 0.03 9 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 0.22 -0.08 10 6 -0.03 0.00 0.03 -0.01 0.03 0.01 -0.01 0.00 0.00 11 6 0.03 0.00 -0.03 0.01 0.03 -0.01 -0.01 0.00 0.00 12 6 -0.06 0.02 -0.01 -0.03 -0.01 0.11 0.03 0.00 0.00 13 6 0.06 0.02 0.01 0.03 -0.01 -0.11 0.03 0.00 0.00 14 1 0.02 -0.07 -0.02 0.01 0.18 0.11 0.02 -0.03 -0.02 15 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 0.02 0.03 -0.02 16 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 -0.23 0.00 0.19 17 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 -0.23 0.00 0.19 18 6 0.01 0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 19 1 0.00 0.05 -0.01 0.26 0.10 0.05 -0.03 0.02 -0.02 20 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 0.07 -0.14 0.03 21 6 -0.01 0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 22 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 0.07 0.14 0.03 23 1 0.00 0.05 0.01 -0.26 0.10 -0.05 -0.03 -0.02 -0.02 31 32 33 A A A Frequencies -- 1152.8560 1175.9774 1195.8854 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5714 14.4081 112.9455 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 2 6 0.00 0.00 0.02 0.12 0.00 -0.06 0.13 0.00 0.00 3 1 0.05 0.00 0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 4 1 -0.02 0.00 -0.04 0.27 0.00 0.45 0.22 0.00 0.32 5 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 6 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 7 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 8 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 9 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 10 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 11 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 12 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 13 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 14 1 0.02 0.49 0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 15 1 0.02 -0.49 0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 16 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 17 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 18 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 19 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 20 1 0.06 -0.09 0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 21 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 22 1 0.06 0.09 0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 23 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 34 35 36 A A A Frequencies -- 1212.2291 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 8 0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 0.01 2 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 3 1 0.03 0.00 0.01 0.00 0.68 0.00 0.00 -0.01 0.00 4 1 -0.03 0.00 -0.04 0.00 -0.71 0.00 0.00 0.02 0.00 5 8 0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 -0.01 6 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 7 1 0.02 0.02 0.01 -0.01 0.09 0.03 0.10 0.17 0.03 8 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 9 1 0.02 -0.02 0.01 0.01 0.09 -0.03 -0.10 0.17 -0.03 10 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 13 6 -0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 14 1 -0.04 0.22 0.13 0.00 -0.01 0.00 0.00 -0.03 -0.01 15 1 -0.04 -0.22 0.13 0.00 -0.01 0.00 0.00 -0.03 0.01 16 1 0.21 -0.04 0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 17 1 0.21 0.04 0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 18 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 19 1 -0.30 0.40 -0.15 0.00 -0.01 0.00 -0.06 0.30 -0.08 20 1 0.10 -0.06 0.05 0.00 0.01 0.00 0.09 -0.38 0.01 21 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 22 1 0.10 0.06 0.05 0.00 0.01 0.00 -0.09 -0.38 -0.01 23 1 -0.30 -0.40 -0.15 0.00 -0.01 0.00 0.06 0.30 0.08 37 38 39 A A A Frequencies -- 1271.8313 1284.1744 1326.5209 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 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 2 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 4 1 0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 5 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 6 6 -0.04 0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 7 1 0.19 -0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 8 6 -0.04 -0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 9 1 0.19 0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 10 6 -0.01 0.04 0.02 0.01 -0.01 0.02 0.00 0.00 0.02 11 6 -0.01 -0.04 0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 12 6 0.03 -0.05 -0.10 0.09 0.01 0.02 0.00 0.01 0.04 13 6 0.03 0.05 -0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 14 1 0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 15 1 0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 16 1 0.14 -0.06 0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 17 1 0.14 0.06 0.22 0.38 0.02 0.26 0.20 0.02 0.13 18 6 -0.01 -0.01 0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 19 1 0.15 -0.10 0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 20 1 -0.27 0.32 -0.14 0.11 -0.19 0.02 0.01 0.01 0.01 21 6 -0.01 0.01 0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 22 1 -0.27 -0.32 -0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 23 1 0.15 0.10 0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 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 8 0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 4 1 0.00 -0.06 0.00 0.02 0.00 0.02 0.00 0.16 0.00 5 8 -0.01 0.01 -0.01 -0.01 0.02 -0.02 0.01 -0.01 0.02 6 6 -0.01 -0.03 -0.01 -0.04 -0.03 0.01 0.05 0.02 -0.03 7 1 0.10 0.16 0.06 0.52 0.11 0.03 -0.24 -0.09 -0.05 8 6 0.01 -0.03 0.01 -0.04 0.03 0.01 -0.05 0.02 0.03 9 1 -0.10 0.16 -0.06 0.52 -0.11 0.03 0.24 -0.09 0.05 10 6 0.00 0.04 0.04 0.00 0.00 0.01 0.00 -0.03 0.02 11 6 0.00 0.04 -0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 12 6 -0.01 0.01 -0.02 -0.03 0.02 0.00 -0.04 0.01 0.10 13 6 0.01 0.01 0.02 -0.03 -0.02 0.00 0.04 0.01 -0.10 14 1 -0.01 -0.26 -0.17 0.00 0.00 0.01 0.00 0.09 0.10 15 1 0.01 -0.26 0.17 0.00 0.00 0.01 0.00 0.09 -0.10 16 1 0.09 0.00 0.26 0.22 0.01 0.13 0.19 0.03 -0.42 17 1 -0.09 0.00 -0.26 0.22 -0.01 0.13 -0.19 0.03 0.42 18 6 0.06 -0.07 0.03 -0.02 0.07 -0.01 0.04 -0.04 0.02 19 1 -0.20 0.27 -0.09 0.15 -0.16 0.07 0.01 0.00 0.00 20 1 -0.20 0.31 -0.11 0.19 -0.20 0.12 -0.20 0.33 -0.11 21 6 -0.06 -0.07 -0.03 -0.02 -0.07 -0.01 -0.04 -0.04 -0.02 22 1 0.20 0.31 0.11 0.19 0.20 0.12 0.20 0.33 0.11 23 1 0.20 0.27 0.09 0.15 0.16 0.07 -0.01 0.00 0.00 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 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 4 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 5 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 6 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 7 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 8 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 9 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 10 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 11 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 12 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 13 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 14 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 15 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 16 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 17 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 18 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 19 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 20 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 21 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 22 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 23 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 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 8 0.01 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 3 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 4 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 5 8 -0.01 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 6 6 -0.04 0.04 0.01 -0.05 -0.02 -0.01 -0.01 0.00 0.00 7 1 0.35 -0.18 -0.10 0.21 0.08 0.01 0.04 -0.01 -0.01 8 6 0.04 0.04 -0.01 0.05 -0.02 0.01 0.01 0.00 0.00 9 1 -0.35 -0.18 0.10 -0.21 0.08 -0.01 -0.04 -0.01 0.01 10 6 0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 11 6 -0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.01 -0.04 0.09 0.01 0.00 0.01 0.01 -0.01 0.01 13 6 -0.01 -0.04 -0.09 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 14 1 -0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 15 1 0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 16 1 0.00 -0.04 -0.23 -0.04 0.00 0.01 -0.01 -0.01 -0.01 17 1 0.00 -0.04 0.23 0.04 0.00 -0.01 0.01 -0.01 0.01 18 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.02 19 1 0.08 -0.19 0.07 -0.01 -0.02 0.01 0.42 0.24 -0.13 20 1 0.01 -0.07 -0.04 -0.02 0.00 -0.03 0.13 0.24 0.41 21 6 0.01 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 22 1 -0.01 -0.07 0.04 0.02 0.00 0.03 -0.13 0.24 -0.41 23 1 -0.08 -0.19 -0.07 0.01 -0.02 -0.01 -0.42 0.24 0.13 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 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 3 1 0.01 0.00 0.00 0.70 0.00 0.05 -0.04 0.00 0.00 4 1 0.00 0.00 0.01 0.16 0.00 0.69 -0.01 0.00 -0.05 5 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 7 1 0.03 -0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 0.01 8 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 9 1 0.03 0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.02 0.01 10 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 16 1 0.02 -0.01 -0.01 0.00 0.00 0.01 -0.02 0.07 -0.28 17 1 0.02 0.01 -0.01 0.00 0.00 0.01 -0.02 -0.07 -0.28 18 6 0.04 0.04 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 19 1 -0.42 -0.24 0.14 0.01 0.00 0.00 0.07 0.00 -0.01 20 1 -0.12 -0.24 -0.41 0.00 0.00 0.00 0.03 0.00 0.06 21 6 0.04 -0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 22 1 -0.12 0.24 -0.41 0.00 0.00 0.00 0.03 0.00 0.06 23 1 -0.42 0.24 0.14 0.01 0.00 0.00 0.07 0.00 -0.01 52 53 54 A A A Frequencies -- 3017.0871 3042.4299 3046.0032 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7827 1.1445 32.8104 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 7 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 8 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 9 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 18 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 19 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 20 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 21 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 22 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 23 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 55 56 57 A A A Frequencies -- 3055.9053 3061.7883 3075.8380 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0189 102.5458 88.4815 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.08 0.00 0.05 3 1 0.00 0.00 0.05 0.01 0.00 -0.10 0.02 0.00 -0.31 4 1 -0.06 0.00 0.02 0.16 0.00 -0.04 0.89 0.00 -0.25 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 7 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 -0.01 0.05 -0.12 8 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 9 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 -0.01 -0.05 -0.12 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 17 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 18 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 19 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 -0.01 -0.02 20 1 0.18 0.07 -0.12 0.15 0.06 -0.10 -0.02 -0.01 0.01 21 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 22 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 -0.02 0.01 0.01 23 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 0.01 -0.02 58 59 60 A A A Frequencies -- 3093.4874 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 10.5908 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 13 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 14 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 15 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 16 1 0.00 -0.30 -0.01 0.01 0.63 0.02 0.01 0.68 0.02 17 1 0.00 -0.30 0.01 -0.01 0.63 -0.02 0.01 -0.68 0.02 18 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 19 1 -0.02 -0.08 -0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 20 1 0.47 0.21 -0.30 0.24 0.10 -0.15 0.03 0.01 -0.02 21 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 22 1 -0.47 0.21 0.30 -0.24 0.10 0.15 0.03 -0.01 -0.02 23 1 0.02 -0.08 0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 61 62 63 A A A Frequencies -- 3113.2456 3185.5565 3207.7026 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 11 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 15 1 0.00 -0.01 -0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 16 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 17 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 18 6 0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.02 -0.10 0.26 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 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379601552.736011703.80603 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 4405.22 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 -76.822869 -176.891194 Total V=0 0.147901D+16 15.169971 34.930148 Vib (Bot) 0.372500D-90 -90.428873 -208.220176 Vib (Bot) 1 0.251039D+01 0.399741 0.920439 Vib (Bot) 2 0.111665D+01 0.047919 0.110337 Vib (Bot) 3 0.891766D+00 -0.049749 -0.114552 Vib (Bot) 4 0.885543D+00 -0.052790 -0.121554 Vib (Bot) 5 0.544555D+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 1.563967 3.601166 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172349D+01 0.236408 0.544349 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180971 0.416702 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 8 -0.000045134 -0.000011859 0.000043969 2 6 0.000004444 -0.000000002 -0.000061563 3 1 -0.000010291 0.000000002 -0.000002781 4 1 -0.000015838 -0.000000004 0.000024757 5 8 -0.000045142 0.000011866 0.000043951 6 6 0.000055752 0.000082342 -0.000014478 7 1 0.000008492 0.000007017 0.000005084 8 6 0.000055753 -0.000082346 -0.000014491 9 1 0.000008492 -0.000007020 0.000005081 10 6 -0.000001419 -0.000043701 0.000021307 11 6 -0.000001409 0.000043694 0.000021301 12 6 -0.000002124 -0.000024206 -0.000058788 13 6 -0.000002116 0.000024214 -0.000058799 14 1 -0.000001156 0.000010994 0.000005542 15 1 -0.000001155 -0.000010991 0.000005541 16 1 -0.000002363 0.000015258 0.000005305 17 1 -0.000002364 -0.000015257 0.000005306 18 6 0.000011632 0.000031785 0.000011121 19 1 -0.000003074 -0.000002704 0.000004406 20 1 -0.000009769 -0.000003284 -0.000003647 21 6 0.000011633 -0.000031785 0.000011114 22 1 -0.000009771 0.000003284 -0.000003646 23 1 -0.000003073 0.000002704 0.000004407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082346 RMS 0.000026923 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067033 RMS 0.000011629 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= 65.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015417 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 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R2 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R3 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R4 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R5 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R6 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R7 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R8 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R9 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R10 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R11 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R12 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R13 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R14 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R15 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R16 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R17 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R18 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R19 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R20 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R21 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R22 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R23 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R24 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R25 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 A1 1.89818 0.00001 0.00000 0.00006 0.00006 1.89823 A2 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A3 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A4 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A5 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A6 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A7 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A8 1.89818 0.00001 0.00000 0.00006 0.00006 1.89823 A9 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A10 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A11 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A12 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A13 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A14 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A15 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A16 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A17 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A18 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A19 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A20 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A21 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A22 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A23 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A24 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A25 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A26 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A27 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A28 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A29 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A30 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A31 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A32 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A33 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A34 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A35 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A36 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A37 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A38 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A39 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A40 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A41 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A42 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A44 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A45 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A46 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A47 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A48 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A49 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A50 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 D1 1.73775 0.00000 0.00000 0.00064 0.00064 1.73839 D2 -2.43389 -0.00001 0.00000 0.00038 0.00038 -2.43351 D3 -0.37487 0.00001 0.00000 0.00069 0.00069 -0.37417 D4 0.22452 0.00000 0.00000 -0.00041 -0.00041 0.22410 D5 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D6 -1.86415 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D7 0.37487 -0.00001 0.00000 -0.00069 -0.00069 0.37417 D8 -1.73775 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D9 2.43389 0.00001 0.00000 -0.00038 -0.00038 2.43351 D10 -2.30602 0.00001 0.00000 0.00040 0.00040 -2.30562 D11 -0.22451 0.00000 0.00000 0.00041 0.00041 -0.22410 D12 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D15 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D16 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D19 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D20 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D23 1.06150 0.00000 0.00000 -0.00014 -0.00014 1.06137 D24 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D25 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D26 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D27 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D28 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D29 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D30 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D31 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D32 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D33 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D34 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D35 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D36 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D37 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D38 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D39 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D42 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D45 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D46 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D47 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D48 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D49 2.13453 0.00000 0.00000 -0.00006 -0.00006 2.13448 D50 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D51 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D52 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D53 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D54 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D55 -2.13453 0.00000 0.00000 0.00006 0.00006 -2.13448 D56 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D57 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D58 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D59 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D60 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D61 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D62 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D63 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D64 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D65 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D66 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D67 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D68 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D69 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D70 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D71 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D72 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D73 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D76 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D77 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D78 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001311 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-6.159502D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4135 -DE/DX = 0.0 ! ! R2 R(1,8) 1.425 -DE/DX = 0.0001 ! ! R3 R(2,3) 1.0997 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4135 -DE/DX = 0.0 ! ! R6 R(5,6) 1.425 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0971 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5538 -DE/DX = -0.0001 ! ! R9 R(6,12) 1.5493 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0971 -DE/DX = 0.0 ! ! R11 R(8,13) 1.5493 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3387 -DE/DX = 0.0 ! ! R13 R(10,13) 1.511 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0866 -DE/DX = 0.0 ! ! R15 R(11,12) 1.511 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0866 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0939 -DE/DX = 0.0 ! ! R18 R(12,21) 1.5573 -DE/DX = 0.0 ! ! R19 R(13,17) 1.0939 -DE/DX = 0.0 ! ! R20 R(13,18) 1.5573 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0974 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0941 -DE/DX = 0.0 ! ! R23 R(18,21) 1.556 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0941 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,8) 108.7574 -DE/DX = 0.0 ! ! A2 A(1,2,3) 110.5276 -DE/DX = 0.0 ! ! A3 A(1,2,4) 108.8075 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.0348 -DE/DX = 0.0 ! ! A5 A(3,2,4) 110.0784 -DE/DX = 0.0 ! ! A6 A(3,2,5) 110.5276 -DE/DX = 0.0 ! ! A7 A(4,2,5) 108.8076 -DE/DX = 0.0 ! ! A8 A(2,5,6) 108.7574 -DE/DX = 0.0 ! ! A9 A(5,6,7) 107.2743 -DE/DX = 0.0 ! ! A10 A(5,6,8) 104.9214 -DE/DX = 0.0 ! ! A11 A(5,6,12) 113.7507 -DE/DX = 0.0 ! ! A12 A(7,6,8) 111.9965 -DE/DX = 0.0 ! ! A13 A(7,6,12) 109.3555 -DE/DX = 0.0 ! ! A14 A(8,6,12) 109.5188 -DE/DX = 0.0 ! ! A15 A(1,8,6) 104.9214 -DE/DX = 0.0 ! ! A16 A(1,8,9) 107.2743 -DE/DX = 0.0 ! ! A17 A(1,8,13) 113.7507 -DE/DX = 0.0 ! ! A18 A(6,8,9) 111.9965 -DE/DX = 0.0 ! ! A19 A(6,8,13) 109.5188 -DE/DX = 0.0 ! ! A20 A(9,8,13) 109.3555 -DE/DX = 0.0 ! ! A21 A(11,10,13) 114.4405 -DE/DX = 0.0 ! ! A22 A(11,10,14) 124.0472 -DE/DX = 0.0 ! ! A23 A(13,10,14) 121.5123 -DE/DX = 0.0 ! ! A24 A(10,11,12) 114.4405 -DE/DX = 0.0 ! ! A25 A(10,11,15) 124.0472 -DE/DX = 0.0 ! ! A26 A(12,11,15) 121.5123 -DE/DX = 0.0 ! ! A27 A(6,12,11) 108.8346 -DE/DX = 0.0 ! ! A28 A(6,12,16) 109.7826 -DE/DX = 0.0 ! ! A29 A(6,12,21) 106.0767 -DE/DX = 0.0 ! ! A30 A(11,12,16) 112.5825 -DE/DX = 0.0 ! ! A31 A(11,12,21) 108.2597 -DE/DX = 0.0 ! ! A32 A(16,12,21) 111.069 -DE/DX = 0.0 ! ! A33 A(8,13,10) 108.8346 -DE/DX = 0.0 ! ! A34 A(8,13,17) 109.7826 -DE/DX = 0.0 ! ! A35 A(8,13,18) 106.0766 -DE/DX = 0.0 ! ! A36 A(10,13,17) 112.5825 -DE/DX = 0.0 ! ! A37 A(10,13,18) 108.2597 -DE/DX = 0.0 ! ! A38 A(17,13,18) 111.069 -DE/DX = 0.0 ! ! A39 A(13,18,19) 109.5384 -DE/DX = 0.0 ! ! A40 A(13,18,20) 109.2239 -DE/DX = 0.0 ! ! A41 A(13,18,21) 109.3728 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.8328 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.8463 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.98 -DE/DX = 0.0 ! ! A45 A(12,21,18) 109.3728 -DE/DX = 0.0 ! ! A46 A(12,21,22) 109.2239 -DE/DX = 0.0 ! ! A47 A(12,21,23) 109.5384 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.98 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.8463 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.8328 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 99.5655 -DE/DX = 0.0 ! ! D2 D(8,1,2,4) -139.4516 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) -21.4783 -DE/DX = 0.0 ! ! D4 D(2,1,8,6) 12.8638 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 132.1255 -DE/DX = 0.0 ! ! D6 D(2,1,8,13) -106.8078 -DE/DX = 0.0 ! ! D7 D(1,2,5,6) 21.4782 -DE/DX = 0.0 ! ! D8 D(3,2,5,6) -99.5655 -DE/DX = 0.0 ! ! D9 D(4,2,5,6) 139.4516 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -132.1254 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -12.8637 -DE/DX = 0.0 ! ! D12 D(2,5,6,12) 106.8079 -DE/DX = 0.0 ! ! D13 D(5,6,8,1) 0.0 -DE/DX = 0.0 ! ! D14 D(5,6,8,9) -116.0453 -DE/DX = 0.0 ! ! D15 D(5,6,8,13) 122.4586 -DE/DX = 0.0 ! ! D16 D(7,6,8,1) 116.0452 -DE/DX = 0.0 ! ! D17 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(7,6,8,13) -121.4961 -DE/DX = 0.0 ! ! D19 D(12,6,8,1) -122.4587 -DE/DX = 0.0 ! ! D20 D(12,6,8,9) 121.4961 -DE/DX = 0.0 ! ! D21 D(12,6,8,13) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,12,11) -62.8136 -DE/DX = 0.0 ! ! D23 D(5,6,12,16) 60.8196 -DE/DX = 0.0 ! ! D24 D(5,6,12,21) -179.098 -DE/DX = 0.0 ! ! D25 D(7,6,12,11) 177.2902 -DE/DX = 0.0 ! ! D26 D(7,6,12,16) -59.0767 -DE/DX = 0.0 ! ! D27 D(7,6,12,21) 61.0058 -DE/DX = 0.0 ! ! D28 D(8,6,12,11) 54.2164 -DE/DX = 0.0 ! ! D29 D(8,6,12,16) 177.8496 -DE/DX = 0.0 ! ! D30 D(8,6,12,21) -62.068 -DE/DX = 0.0 ! ! D31 D(1,8,13,10) 62.8136 -DE/DX = 0.0 ! ! D32 D(1,8,13,17) -60.8196 -DE/DX = 0.0 ! ! D33 D(1,8,13,18) 179.098 -DE/DX = 0.0 ! ! D34 D(6,8,13,10) -54.2164 -DE/DX = 0.0 ! ! D35 D(6,8,13,17) -177.8495 -DE/DX = 0.0 ! ! D36 D(6,8,13,18) 62.0681 -DE/DX = 0.0 ! ! D37 D(9,8,13,10) -177.2901 -DE/DX = 0.0 ! ! D38 D(9,8,13,17) 59.0767 -DE/DX = 0.0 ! ! D39 D(9,8,13,18) -61.0057 -DE/DX = 0.0 ! ! D40 D(13,10,11,12) 0.0 -DE/DX = 0.0 ! ! D41 D(13,10,11,15) -179.9498 -DE/DX = 0.0 ! ! D42 D(14,10,11,12) 179.9498 -DE/DX = 0.0 ! ! D43 D(14,10,11,15) 0.0 -DE/DX = 0.0 ! ! D44 D(11,10,13,8) 57.1264 -DE/DX = 0.0 ! ! D45 D(11,10,13,17) 179.0752 -DE/DX = 0.0 ! ! D46 D(11,10,13,18) -57.749 -DE/DX = 0.0 ! ! D47 D(14,10,13,8) -122.8248 -DE/DX = 0.0 ! ! D48 D(14,10,13,17) -0.8761 -DE/DX = 0.0 ! ! D49 D(14,10,13,18) 122.2998 -DE/DX = 0.0 ! ! D50 D(10,11,12,6) -57.1264 -DE/DX = 0.0 ! ! D51 D(10,11,12,16) -179.0752 -DE/DX = 0.0 ! ! D52 D(10,11,12,21) 57.749 -DE/DX = 0.0 ! ! D53 D(15,11,12,6) 122.8248 -DE/DX = 0.0 ! ! D54 D(15,11,12,16) 0.8761 -DE/DX = 0.0 ! ! D55 D(15,11,12,21) -122.2998 -DE/DX = 0.0 ! ! D56 D(6,12,21,18) 61.971 -DE/DX = 0.0 ! ! D57 D(6,12,21,22) -176.3907 -DE/DX = 0.0 ! ! D58 D(6,12,21,23) -59.7006 -DE/DX = 0.0 ! ! D59 D(11,12,21,18) -54.7007 -DE/DX = 0.0 ! ! D60 D(11,12,21,22) 66.9376 -DE/DX = 0.0 ! ! D61 D(11,12,21,23) -176.3722 -DE/DX = 0.0 ! ! D62 D(16,12,21,18) -178.7878 -DE/DX = 0.0 ! ! D63 D(16,12,21,22) -57.1495 -DE/DX = 0.0 ! ! D64 D(16,12,21,23) 59.5406 -DE/DX = 0.0 ! ! D65 D(8,13,18,19) 59.7006 -DE/DX = 0.0 ! ! D66 D(8,13,18,20) 176.3907 -DE/DX = 0.0 ! ! D67 D(8,13,18,21) -61.971 -DE/DX = 0.0 ! ! D68 D(10,13,18,19) 176.3723 -DE/DX = 0.0 ! ! D69 D(10,13,18,20) -66.9376 -DE/DX = 0.0 ! ! D70 D(10,13,18,21) 54.7007 -DE/DX = 0.0 ! ! D71 D(17,13,18,19) -59.5406 -DE/DX = 0.0 ! ! D72 D(17,13,18,20) 57.1495 -DE/DX = 0.0 ! ! D73 D(17,13,18,21) 178.7878 -DE/DX = 0.0 ! ! D74 D(13,18,21,12) 0.0 -DE/DX = 0.0 ! ! D75 D(13,18,21,22) -120.5731 -DE/DX = 0.0 ! ! D76 D(13,18,21,23) 120.8797 -DE/DX = 0.0 ! ! D77 D(19,18,21,12) -120.8797 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 118.5473 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) 0.0 -DE/DX = 0.0 ! ! D80 D(20,18,21,12) 120.573 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 0.0 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) -118.5473 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RB3LYP|6-31G(d)|C9H12O2|CT1515|12- Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|O,-1.7231982726,1.1438257199,-0.2 755709171|C,-2.3435573832,-0.0000052741,0.2765900595|H,-2.2471566755,- 0.000015746,1.372100998|H,-3.402698429,-0.0000040037,-0.0081879462|O,- 1.7231949116,-1.1438238326,-0.2755929586|C,-0.4346997832,-0.7768962196 ,-0.7610631772|H,-0.338971201,-1.1877886473,-1.7737508843|C,-0.4347018 555,0.7769113035,-0.7610476152|H,-0.3389738261,1.1878243058,-1.7737270 175|C,0.6277423743,0.6693605743,1.4872355789|C,0.6277443518,-0.6693882 362,1.4872219422|C,0.7331244518,-1.2945553723,0.1156365486|C,0.7331206 777,1.2945559708,0.1156629391|H,0.5579826642,1.2777403306,2.3849076915 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IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 10 minutes 29.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 17:55:48 2017.