Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4360. 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 07-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\endo\endo-op t.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.52314 0.96756 1.20782 C 1.00309 0.96756 1.20782 C 0.13258 3.37569 1.20782 C -1.04088 2.3998 1.2086 H -0.89647 0.41987 2.1104 H -1.67699 2.58161 2.1121 C 1.50159 1.69946 -0.03525 H 2.62131 1.69249 -0.04863 C 0.98322 3.13148 -0.03563 H 1.83898 3.85359 -0.0503 H -0.2485 4.42994 1.20785 H 1.38417 -0.08669 1.20782 C 0.98452 3.13195 2.45047 H 1.84091 3.85336 2.46332 H 0.37055 3.32271 3.36734 C 1.50171 1.6995 2.45079 H 2.62142 1.69155 2.46471 H 1.15038 1.16067 3.36743 O 1.054 1.01058 -1.20572 O 0.19749 3.37324 -1.2057 C -0.58766 2.12608 -1.72011 H -0.76754 2.14799 -2.77466 H -1.45125 1.90011 -1.13016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,7) 1.5262 estimate D2E/DX2 ! ! R5 R(2,12) 1.121 estimate D2E/DX2 ! ! R6 R(2,16) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,9) 1.5262 estimate D2E/DX2 ! ! R9 R(3,11) 1.121 estimate D2E/DX2 ! ! R10 R(3,13) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(7,8) 1.1198 estimate D2E/DX2 ! ! R13 R(7,9) 1.5229 estimate D2E/DX2 ! ! R14 R(7,19) 1.43 estimate D2E/DX2 ! ! R15 R(9,10) 1.1198 estimate D2E/DX2 ! ! R16 R(9,20) 1.43 estimate D2E/DX2 ! ! R17 R(13,14) 1.1198 estimate D2E/DX2 ! ! R18 R(13,15) 1.1198 estimate D2E/DX2 ! ! R19 R(13,16) 1.523 estimate D2E/DX2 ! ! R20 R(16,17) 1.1198 estimate D2E/DX2 ! ! R21 R(16,18) 1.1198 estimate D2E/DX2 ! ! R22 R(19,21) 2.0504 estimate D2E/DX2 ! ! R23 R(20,21) 1.5609 estimate D2E/DX2 ! ! R24 R(21,22) 1.07 estimate D2E/DX2 ! ! R25 R(21,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.474 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2554 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,12) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,16) 109.0686 estimate D2E/DX2 ! ! A7 A(7,2,12) 109.8745 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.0639 estimate D2E/DX2 ! ! A9 A(12,2,16) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,13) 109.0651 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.8752 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.0672 estimate D2E/DX2 ! ! A15 A(11,3,13) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2558 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4724 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4716 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.8738 estimate D2E/DX2 ! ! A21 A(2,7,19) 109.4757 estimate D2E/DX2 ! ! A22 A(8,7,9) 110.2543 estimate D2E/DX2 ! ! A23 A(8,7,19) 107.4686 estimate D2E/DX2 ! ! A24 A(9,7,19) 110.2569 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.8742 estimate D2E/DX2 ! ! A26 A(3,9,10) 109.4759 estimate D2E/DX2 ! ! A27 A(3,9,20) 109.4711 estimate D2E/DX2 ! ! A28 A(7,9,10) 110.2576 estimate D2E/DX2 ! ! A29 A(7,9,20) 110.2551 estimate D2E/DX2 ! ! A30 A(10,9,20) 107.4672 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4719 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.4747 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8738 estimate D2E/DX2 ! ! A34 A(14,13,15) 107.4666 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.2564 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2576 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8743 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.4741 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.4742 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.2578 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2562 estimate D2E/DX2 ! ! A42 A(17,16,18) 107.4643 estimate D2E/DX2 ! ! A43 A(7,19,21) 101.1785 estimate D2E/DX2 ! ! A44 A(9,20,21) 114.2646 estimate D2E/DX2 ! ! A45 A(19,21,20) 87.0924 estimate D2E/DX2 ! ! A46 A(19,21,22) 113.1412 estimate D2E/DX2 ! ! A47 A(19,21,23) 113.1412 estimate D2E/DX2 ! ! A48 A(20,21,22) 113.1412 estimate D2E/DX2 ! ! A49 A(20,21,23) 113.1412 estimate D2E/DX2 ! ! A50 A(22,21,23) 114.3326 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 179.2401 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 58.7508 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -61.7415 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -120.693 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 120.8001 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0547 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -179.3055 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 59.4798 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -61.7407 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -58.817 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 179.9683 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 58.7478 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 61.6732 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.5415 estimate D2E/DX2 ! ! D19 D(16,2,7,19) 179.2379 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -59.5342 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 179.245 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 61.6849 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.4841 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -61.7367 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -179.2968 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 179.9743 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 58.7535 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -58.8066 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.4794 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -179.3038 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.9705 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -58.8127 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -59.5413 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 61.6755 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -59.5417 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 179.2366 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 61.6739 estimate D2E/DX2 ! ! D38 D(11,3,9,7) 179.9679 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 58.7461 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -58.8166 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.4778 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -61.744 estimate D2E/DX2 ! ! D43 D(13,3,9,20) -179.3067 estimate D2E/DX2 ! ! D44 D(4,3,13,14) -179.299 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -61.737 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 59.4837 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 61.6822 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 179.2441 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5352 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -58.8097 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 58.7523 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 179.973 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 120.8031 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -120.692 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -120.6921 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0593 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 118.5642 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 120.8021 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -118.4465 estimate D2E/DX2 ! ! D61 D(19,7,9,20) 0.0584 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 98.6486 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -142.5383 estimate D2E/DX2 ! ! D64 D(9,7,19,21) -22.34 estimate D2E/DX2 ! ! D65 D(3,9,20,21) -88.6011 estimate D2E/DX2 ! ! D66 D(7,9,20,21) 32.3838 estimate D2E/DX2 ! ! D67 D(10,9,20,21) 152.5841 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0447 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 120.794 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.7038 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.7007 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0487 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 118.5509 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.7943 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -118.4563 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0458 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 35.0333 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 149.0015 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -78.935 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -38.1141 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -152.0823 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 75.8542 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523143 0.967559 1.207818 2 6 0 1.003090 0.967559 1.207818 3 6 0 0.132584 3.375690 1.207818 4 6 0 -1.040881 2.399801 1.208599 5 1 0 -0.896467 0.419875 2.110405 6 1 0 -1.676992 2.581610 2.112096 7 6 0 1.501587 1.699464 -0.035246 8 1 0 2.621307 1.692494 -0.048632 9 6 0 0.983223 3.131477 -0.035628 10 1 0 1.838981 3.853590 -0.050296 11 1 0 -0.248504 4.429945 1.207850 12 1 0 1.384166 -0.086692 1.207820 13 6 0 0.984515 3.131946 2.450466 14 1 0 1.840908 3.853359 2.463322 15 1 0 0.370553 3.322706 3.367336 16 6 0 1.501706 1.699504 2.450793 17 1 0 2.621416 1.691553 2.464708 18 1 0 1.150383 1.160666 3.367430 19 8 0 1.054005 1.010585 -1.205723 20 8 0 0.197486 3.373244 -1.205699 21 6 0 -0.587656 2.126081 -1.720114 22 1 0 -0.767539 2.147991 -2.774657 23 1 0 -1.451250 1.900113 -1.130160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119818 2.173232 3.257369 2.180417 0.000000 6 H 2.180424 3.256642 2.173211 1.119821 2.298330 7 C 2.486046 1.526235 2.495819 2.915779 3.462922 8 H 3.462913 2.173206 3.256618 3.936056 4.319228 9 C 2.915105 2.495815 1.526232 2.486051 3.935921 10 H 3.935944 3.257413 2.173253 3.462936 4.893026 11 H 3.473261 3.681658 1.121018 2.179300 4.161144 12 H 2.179283 1.121010 3.681650 3.473255 2.504507 13 C 2.915781 2.495815 1.526228 2.486061 3.317991 14 H 3.936098 3.256696 2.173207 3.462928 4.405291 15 H 3.317970 3.257351 2.173236 2.739351 3.407586 16 C 2.486110 1.526220 2.495813 2.915169 2.739443 17 H 3.462974 2.173228 3.257357 3.935968 3.757419 18 H 2.738960 2.173226 3.256712 3.316270 2.513658 19 O 2.883474 2.414461 3.502558 3.485314 3.892298 20 O 3.483058 3.501626 2.414390 2.882703 4.573365 21 C 3.149463 3.527809 3.263901 2.976187 4.204685 22 H 4.160920 4.515380 4.263517 4.000557 5.183323 23 H 2.682756 3.515620 3.186220 2.426496 3.605572 6 7 8 9 10 6 H 0.000000 7 C 3.936067 0.000000 8 H 4.892305 1.119822 0.000000 9 C 3.462920 1.522945 2.180404 0.000000 10 H 4.319252 2.180440 2.298341 1.119814 0.000000 11 H 2.504911 3.473274 4.160313 2.179314 2.504538 12 H 4.160317 2.179301 2.504934 3.473259 4.161194 13 C 2.738792 2.915156 3.316112 2.486094 2.739469 14 H 3.757170 3.316209 3.404155 2.738884 2.513619 15 H 2.513422 3.935952 4.403671 3.462961 3.757436 16 C 3.316165 2.486039 2.738737 2.915761 3.318025 17 H 4.403731 2.739316 2.513340 3.317942 3.407617 18 H 3.404261 3.462925 3.757118 3.936095 4.405322 19 O 4.575410 1.430000 2.064049 2.423286 3.167629 20 O 3.892058 2.423258 3.168381 1.430000 2.064024 21 C 4.009986 2.717668 3.644077 2.513160 3.414842 22 H 4.989537 3.585315 4.372982 3.396276 4.138256 23 H 3.320786 3.155684 4.218830 2.939543 3.975902 11 12 13 14 15 11 H 0.000000 12 H 4.802668 0.000000 13 C 2.179273 3.473258 0.000000 14 H 2.504856 4.160397 1.119826 0.000000 15 H 2.504514 4.161119 1.119817 1.805762 0.000000 16 C 3.473248 2.179287 1.522950 2.180437 2.180446 17 H 4.161120 2.504538 2.180454 2.298391 2.922633 18 H 4.160391 2.504890 2.180431 2.923154 2.298380 19 O 4.383364 2.671743 4.227614 4.707703 5.169707 20 O 2.672216 4.382287 3.747690 4.048834 4.576587 21 C 3.741093 4.166203 4.569160 5.136394 5.313400 22 H 4.619207 5.048145 5.598194 6.094974 6.356043 23 H 3.648690 4.177695 4.502360 5.250389 5.056699 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 O 3.747686 4.048772 4.576630 0.000000 20 O 4.227568 4.709077 5.168851 2.513122 0.000000 21 C 4.684428 5.291474 5.462226 2.050361 1.560925 22 H 5.714538 6.256541 6.509875 2.659562 2.212273 23 H 4.645796 5.436284 5.248199 2.659562 2.212273 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.798131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495818 0.606380 1.540263 2 6 0 -0.785923 1.247967 0.186160 3 6 0 -0.592310 -1.291696 -0.077473 4 6 0 -0.381432 -0.904164 1.383598 5 1 0 -1.317327 0.860653 2.257521 6 1 0 -1.145358 -1.418928 2.020335 7 6 0 0.348193 0.911396 -0.778150 8 1 0 0.148418 1.389621 -1.770819 9 6 0 0.463837 -0.599097 -0.934354 10 1 0 0.324016 -0.889831 -2.006691 11 1 0 -0.507581 -2.403533 -0.192893 12 1 0 -0.870682 2.359792 0.301595 13 6 0 -1.977000 -0.828049 -0.521361 14 1 0 -2.143970 -1.120421 -1.589373 15 1 0 -2.758159 -1.342815 0.094102 16 6 0 -2.092371 0.682344 -0.363941 17 1 0 -2.318958 1.158934 -1.351629 18 1 0 -2.931752 0.936585 0.332334 19 8 0 1.574273 1.452918 -0.279770 20 8 0 1.764673 -1.039821 -0.536248 21 6 0 2.404335 -0.196710 0.611132 22 1 0 3.474027 -0.194937 0.585549 23 1 0 1.986688 -0.410127 1.572862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9162263 1.1651840 1.0527622 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.4493233443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104832269552 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14161 -1.06695 -1.00155 -0.95741 -0.92580 Alpha occ. eigenvalues -- -0.91746 -0.87647 -0.76882 -0.75819 -0.73940 Alpha occ. eigenvalues -- -0.65377 -0.62826 -0.60316 -0.60089 -0.57041 Alpha occ. eigenvalues -- -0.55017 -0.52961 -0.50542 -0.49865 -0.49099 Alpha occ. eigenvalues -- -0.48069 -0.47004 -0.46357 -0.44489 -0.42726 Alpha occ. eigenvalues -- -0.41380 -0.38779 -0.37808 -0.33981 -0.32793 Alpha virt. eigenvalues -- -0.02185 -0.01292 0.04172 0.11469 0.12856 Alpha virt. eigenvalues -- 0.13433 0.14049 0.14304 0.14971 0.15129 Alpha virt. eigenvalues -- 0.15945 0.16343 0.17089 0.17480 0.18410 Alpha virt. eigenvalues -- 0.18477 0.19060 0.19392 0.20620 0.20737 Alpha virt. eigenvalues -- 0.21203 0.21422 0.21635 0.21920 0.21981 Alpha virt. eigenvalues -- 0.22444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.106118 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156142 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.134975 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.228924 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860804 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853067 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.890313 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872783 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.898744 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861721 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859842 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852723 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.281421 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859406 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.860479 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.279736 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857224 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862631 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.565144 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.435678 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.685273 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.872786 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.864067 Mulliken charges: 1 1 C -0.106118 2 C -0.156142 3 C -0.134975 4 C -0.228924 5 H 0.139196 6 H 0.146933 7 C 0.109687 8 H 0.127217 9 C 0.101256 10 H 0.138279 11 H 0.140158 12 H 0.147277 13 C -0.281421 14 H 0.140594 15 H 0.139521 16 C -0.279736 17 H 0.142776 18 H 0.137369 19 O -0.565144 20 O -0.435678 21 C 0.314727 22 H 0.127214 23 H 0.135933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033078 2 C -0.008865 3 C 0.005184 4 C -0.081992 7 C 0.236904 9 C 0.239535 13 C -0.001305 16 C 0.000409 19 O -0.565144 20 O -0.435678 21 C 0.577875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6794 Y= -1.8614 Z= 0.9913 Tot= 3.4098 N-N= 3.844493233443D+02 E-N=-6.937228185958D+02 KE=-3.712848754313D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015301273 0.132677454 0.065532554 2 6 -0.019896009 -0.033112953 -0.021682100 3 6 -0.036710665 0.012140250 -0.020983035 4 6 0.068249249 -0.111111650 0.061242218 5 1 -0.012868223 -0.012592919 -0.034956846 6 1 -0.016031985 0.000871571 -0.034604501 7 6 0.006965636 -0.032418243 -0.038411939 8 1 -0.002367894 -0.002091534 -0.006127528 9 6 -0.004008734 0.012549579 -0.005359311 10 1 -0.006273440 0.002460612 -0.010591800 11 1 0.000465409 -0.002228161 -0.001266803 12 1 -0.000857698 0.002107874 -0.001970335 13 6 0.004252634 0.009118371 0.016159685 14 1 -0.006171910 -0.002904506 0.001969036 15 1 0.005474369 0.000972045 -0.004546476 16 6 0.007410727 -0.004549324 0.017081993 17 1 -0.006673968 -0.001931340 0.001603724 18 1 0.005012670 0.002885055 -0.004322215 19 8 -0.067405542 0.061688230 -0.002486882 20 8 -0.040197660 -0.061037315 -0.043884727 21 6 0.106686535 0.036877525 0.056057129 22 1 0.019684154 0.000238756 -0.001854110 23 1 0.010563617 -0.010609376 0.013402269 ------------------------------------------------------------------- Cartesian Forces: Max 0.132677454 RMS 0.035308157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099447763 RMS 0.016161633 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 --- 0.00496 0.00762 0.00864 0.01119 0.02062 Eigenvalues --- 0.02214 0.02971 0.03003 0.03389 0.03857 Eigenvalues --- 0.04475 0.04580 0.04686 0.04950 0.04974 Eigenvalues --- 0.05097 0.05285 0.05551 0.06456 0.06979 Eigenvalues --- 0.07547 0.07660 0.07900 0.07901 0.07982 Eigenvalues --- 0.08260 0.08426 0.08627 0.08934 0.09075 Eigenvalues --- 0.09363 0.09834 0.10747 0.10912 0.11331 Eigenvalues --- 0.12660 0.16872 0.18729 0.20653 0.25138 Eigenvalues --- 0.25586 0.26271 0.26387 0.27482 0.28024 Eigenvalues --- 0.29405 0.29774 0.29836 0.29931 0.31461 Eigenvalues --- 0.31462 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31583 0.37230 Eigenvalues --- 0.37230 0.37887 0.40430 RFO step: Lambda=-1.34840027D-01 EMin= 4.95647266D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.03091105 RMS(Int)= 0.00070424 Iteration 2 RMS(Cart)= 0.00071036 RMS(Int)= 0.00034542 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00034542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.00493 0.00000 -0.00934 -0.00923 2.87493 R2 2.87795 -0.09945 0.00000 -0.12308 -0.12289 2.75507 R3 2.11615 -0.01773 0.00000 -0.01932 -0.01932 2.09683 R4 2.88417 0.01947 0.00000 0.02344 0.02342 2.90759 R5 2.11840 -0.00227 0.00000 -0.00249 -0.00249 2.11592 R6 2.88414 0.01559 0.00000 0.02024 0.02024 2.90438 R7 2.88416 -0.00416 0.00000 -0.00847 -0.00845 2.87571 R8 2.88416 0.01986 0.00000 0.02367 0.02359 2.90775 R9 2.11842 -0.00225 0.00000 -0.00246 -0.00246 2.11595 R10 2.88415 0.01575 0.00000 0.02039 0.02037 2.90452 R11 2.11615 -0.01867 0.00000 -0.02035 -0.02035 2.09580 R12 2.11616 -0.00228 0.00000 -0.00249 -0.00249 2.11367 R13 2.87795 0.01053 0.00000 0.01118 0.01032 2.88827 R14 2.70231 -0.03457 0.00000 -0.03049 -0.03069 2.67162 R15 2.11614 -0.00307 0.00000 -0.00335 -0.00335 2.11280 R16 2.70231 -0.00588 0.00000 -0.00835 -0.00862 2.69369 R17 2.11617 -0.00657 0.00000 -0.00716 -0.00716 2.10900 R18 2.11615 -0.00656 0.00000 -0.00715 -0.00715 2.10900 R19 2.87796 0.01116 0.00000 0.01996 0.01991 2.89787 R20 2.11616 -0.00664 0.00000 -0.00724 -0.00724 2.10892 R21 2.11615 -0.00650 0.00000 -0.00708 -0.00708 2.10907 R22 3.87462 -0.09283 0.00000 -0.20126 -0.20070 3.67392 R23 2.94972 -0.09389 0.00000 -0.11504 -0.11458 2.83514 R24 2.02201 -0.00148 0.00000 -0.00143 -0.00143 2.02058 R25 2.02201 0.00110 0.00000 0.00107 0.00107 2.02308 A1 1.91767 0.01723 0.00000 0.02433 0.02423 1.94190 A2 1.91068 0.01489 0.00000 0.04316 0.04195 1.95263 A3 1.92432 -0.00033 0.00000 0.01342 0.01152 1.93584 A4 1.90352 0.00268 0.00000 0.00964 0.00970 1.91322 A5 1.91765 0.00893 0.00000 0.01044 0.01041 1.92806 A6 1.90361 -0.01515 0.00000 -0.02351 -0.02341 1.88019 A7 1.91767 -0.00799 0.00000 -0.01067 -0.01072 1.90695 A8 1.90352 0.00944 0.00000 0.00346 0.00342 1.90694 A9 1.91767 0.00205 0.00000 0.01048 0.01055 1.92823 A10 1.90353 0.00262 0.00000 0.00998 0.01002 1.91355 A11 1.91767 0.00851 0.00000 0.00954 0.00953 1.92720 A12 1.90355 -0.01436 0.00000 -0.02174 -0.02168 1.88186 A13 1.91768 -0.00754 0.00000 -0.00967 -0.00970 1.90799 A14 1.90358 0.00893 0.00000 0.00182 0.00177 1.90536 A15 1.91763 0.00180 0.00000 0.00992 0.00999 1.92763 A16 1.91766 0.01552 0.00000 0.02159 0.02151 1.93917 A17 1.92433 -0.00060 0.00000 0.01193 0.01029 1.93461 A18 1.91065 0.01474 0.00000 0.04185 0.04080 1.95145 A19 1.91064 0.00118 0.00000 0.00416 0.00406 1.91470 A20 1.91766 -0.00716 0.00000 -0.00642 -0.00644 1.91122 A21 1.91071 0.00947 0.00000 0.01348 0.01374 1.92445 A22 1.92430 0.01070 0.00000 0.01344 0.01363 1.93793 A23 1.87568 -0.00420 0.00000 -0.00648 -0.00635 1.86933 A24 1.92435 -0.00978 0.00000 -0.01794 -0.01841 1.90594 A25 1.91767 -0.00671 0.00000 -0.00530 -0.00526 1.91241 A26 1.91071 0.00187 0.00000 0.00520 0.00506 1.91577 A27 1.91063 0.01078 0.00000 0.01985 0.02017 1.93081 A28 1.92436 0.01145 0.00000 0.01823 0.01833 1.94269 A29 1.92431 -0.00933 0.00000 -0.02152 -0.02203 1.90228 A30 1.87566 -0.00790 0.00000 -0.01636 -0.01619 1.85947 A31 1.91065 0.00181 0.00000 0.00257 0.00263 1.91327 A32 1.91069 0.00261 0.00000 0.00268 0.00271 1.91341 A33 1.91766 -0.00653 0.00000 -0.00706 -0.00721 1.91045 A34 1.87565 -0.00259 0.00000 -0.00445 -0.00447 1.87118 A35 1.92434 0.00638 0.00000 0.00767 0.00774 1.93207 A36 1.92436 -0.00153 0.00000 -0.00128 -0.00125 1.92311 A37 1.91767 -0.00657 0.00000 -0.00709 -0.00722 1.91045 A38 1.91068 0.00136 0.00000 0.00177 0.00182 1.91250 A39 1.91069 0.00300 0.00000 0.00331 0.00334 1.91402 A40 1.92436 0.00654 0.00000 0.00786 0.00792 1.93228 A41 1.92433 -0.00158 0.00000 -0.00125 -0.00123 1.92310 A42 1.87561 -0.00260 0.00000 -0.00446 -0.00448 1.87113 A43 1.76590 0.00063 0.00000 0.00991 0.00991 1.77581 A44 1.99429 -0.01173 0.00000 -0.02191 -0.02196 1.97233 A45 1.52005 0.03134 0.00000 0.05086 0.05211 1.57216 A46 1.97469 -0.01686 0.00000 -0.03185 -0.03221 1.94248 A47 1.97469 -0.01886 0.00000 -0.03426 -0.03477 1.93992 A48 1.97469 -0.01371 0.00000 -0.02027 -0.02028 1.95441 A49 1.97469 0.00040 0.00000 0.00443 0.00477 1.97946 A50 1.99548 0.01779 0.00000 0.03067 0.03024 2.02572 D1 -1.03920 0.00353 0.00000 0.01394 0.01453 -1.02468 D2 3.14105 0.00619 0.00000 0.01462 0.01513 -3.12701 D3 1.03806 0.00763 0.00000 0.00999 0.01052 1.04858 D4 3.12833 -0.01645 0.00000 -0.04556 -0.04597 3.08236 D5 1.02539 -0.01379 0.00000 -0.04488 -0.04536 0.98003 D6 -1.07759 -0.01235 0.00000 -0.04950 -0.04997 -1.12756 D7 0.00091 -0.00061 0.00000 -0.00185 -0.00189 -0.00098 D8 -2.10649 -0.02854 0.00000 -0.07543 -0.07558 -2.18207 D9 2.10836 0.02879 0.00000 0.07609 0.07622 2.18458 D10 0.00095 0.00086 0.00000 0.00251 0.00253 0.00348 D11 -3.12947 -0.00825 0.00000 -0.01473 -0.01465 3.13906 D12 1.03812 -0.01771 0.00000 -0.02995 -0.03002 1.00810 D13 -1.07758 -0.00711 0.00000 -0.01227 -0.01185 -1.08943 D14 -1.02655 -0.00052 0.00000 -0.00245 -0.00246 -1.02901 D15 3.14104 -0.00999 0.00000 -0.01767 -0.01783 3.12321 D16 1.02534 0.00061 0.00000 0.00000 0.00034 1.02569 D17 1.07640 0.00298 0.00000 0.00602 0.00601 1.08241 D18 -1.03920 -0.00649 0.00000 -0.00920 -0.00936 -1.04856 D19 3.12829 0.00411 0.00000 0.00847 0.00881 3.13710 D20 -1.03907 0.00685 0.00000 0.00967 0.00963 -1.02943 D21 3.12841 0.00206 0.00000 0.00331 0.00326 3.13167 D22 1.07660 0.00266 0.00000 0.00574 0.00567 1.08227 D23 1.03819 0.00674 0.00000 0.00957 0.00964 1.04784 D24 -1.07751 0.00194 0.00000 0.00321 0.00327 -1.07424 D25 -3.12932 0.00254 0.00000 0.00564 0.00568 -3.12364 D26 3.14114 0.00407 0.00000 0.00506 0.00511 -3.13693 D27 1.02544 -0.00073 0.00000 -0.00130 -0.00126 1.02418 D28 -1.02637 -0.00013 0.00000 0.00113 0.00115 -1.02522 D29 1.03811 -0.00284 0.00000 -0.01208 -0.01264 1.02547 D30 -3.12944 0.01562 0.00000 0.04299 0.04332 -3.08612 D31 3.14108 -0.00524 0.00000 -0.01188 -0.01233 3.12874 D32 -1.02647 0.01322 0.00000 0.04320 0.04363 -0.98284 D33 -1.03919 -0.00675 0.00000 -0.00738 -0.00785 -1.04704 D34 1.07644 0.01171 0.00000 0.04769 0.04811 1.12455 D35 -1.03920 0.01727 0.00000 0.03146 0.03159 -1.00761 D36 3.12827 0.00616 0.00000 0.00894 0.00895 3.13722 D37 1.07641 0.00835 0.00000 0.01413 0.01372 1.09013 D38 3.14103 0.00983 0.00000 0.01946 0.01964 -3.12251 D39 1.02531 -0.00129 0.00000 -0.00305 -0.00300 1.02232 D40 -1.02654 0.00090 0.00000 0.00214 0.00177 -1.02477 D41 1.03808 0.00667 0.00000 0.01208 0.01224 1.05033 D42 -1.07764 -0.00444 0.00000 -0.01043 -0.01039 -1.08803 D43 -3.12949 -0.00225 0.00000 -0.00524 -0.00562 -3.13512 D44 -3.12936 -0.00200 0.00000 -0.00318 -0.00315 -3.13250 D45 -1.07751 -0.00255 0.00000 -0.00550 -0.00544 -1.08295 D46 1.03819 -0.00692 0.00000 -0.00983 -0.00981 1.02837 D47 1.07656 -0.00197 0.00000 -0.00356 -0.00361 1.07294 D48 3.12840 -0.00253 0.00000 -0.00588 -0.00591 3.12249 D49 -1.03909 -0.00689 0.00000 -0.01022 -0.01028 -1.04937 D50 -1.02642 0.00061 0.00000 0.00108 0.00105 -1.02537 D51 1.02542 0.00005 0.00000 -0.00124 -0.00125 1.02418 D52 3.14112 -0.00431 0.00000 -0.00557 -0.00562 3.13550 D53 0.00090 -0.00020 0.00000 -0.00204 -0.00201 -0.00111 D54 2.10841 0.00513 0.00000 0.01268 0.01273 2.12114 D55 -2.10647 -0.00330 0.00000 -0.00954 -0.00970 -2.11617 D56 -2.10647 -0.00390 0.00000 -0.01167 -0.01164 -2.11811 D57 0.00104 0.00143 0.00000 0.00305 0.00311 0.00414 D58 2.06934 -0.00700 0.00000 -0.01917 -0.01932 2.05002 D59 2.10839 0.00070 0.00000 -0.00090 -0.00071 2.10768 D60 -2.06728 0.00603 0.00000 0.01382 0.01403 -2.05325 D61 0.00102 -0.00240 0.00000 -0.00840 -0.00839 -0.00737 D62 1.72174 -0.00142 0.00000 -0.00330 -0.00315 1.71859 D63 -2.48776 0.00281 0.00000 0.00540 0.00564 -2.48212 D64 -0.38991 0.00757 0.00000 0.00737 0.00779 -0.38212 D65 -1.54638 0.00186 0.00000 -0.00324 -0.00331 -1.54969 D66 0.56520 -0.00545 0.00000 -0.01069 -0.01110 0.55410 D67 2.66309 -0.00179 0.00000 -0.01102 -0.01102 2.65208 D68 0.00078 0.00033 0.00000 0.00050 0.00050 0.00128 D69 2.10825 0.00197 0.00000 0.00315 0.00315 2.11140 D70 -2.10668 0.00184 0.00000 0.00176 0.00177 -2.10491 D71 -2.10662 -0.00180 0.00000 -0.00306 -0.00304 -2.10966 D72 0.00085 -0.00016 0.00000 -0.00040 -0.00040 0.00045 D73 2.06910 -0.00029 0.00000 -0.00180 -0.00178 2.06733 D74 2.10826 -0.00161 0.00000 -0.00154 -0.00154 2.10671 D75 -2.06745 0.00003 0.00000 0.00112 0.00110 -2.06635 D76 0.00080 -0.00010 0.00000 -0.00028 -0.00028 0.00052 D77 0.61145 0.00690 0.00000 0.01193 0.01214 0.62358 D78 2.60057 0.00356 0.00000 0.00809 0.00777 2.60834 D79 -1.37768 -0.00496 0.00000 -0.01095 -0.01028 -1.38795 D80 -0.66522 -0.00163 0.00000 -0.00748 -0.00790 -0.67311 D81 -2.65434 0.00474 0.00000 0.00750 0.00741 -2.64693 D82 1.32390 -0.00829 0.00000 -0.02178 -0.02150 1.30241 Item Value Threshold Converged? Maximum Force 0.099448 0.000450 NO RMS Force 0.016162 0.000300 NO Maximum Displacement 0.155823 0.001800 NO RMS Displacement 0.031138 0.001200 NO Predicted change in Energy=-5.814984D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535011 1.007614 1.244829 2 6 0 0.985200 0.968943 1.200494 3 6 0 0.120347 3.375857 1.212702 4 6 0 -1.029037 2.379265 1.251031 5 1 0 -0.938133 0.437494 2.107181 6 1 0 -1.697267 2.554135 2.118718 7 6 0 1.484140 1.700811 -0.057603 8 1 0 2.601883 1.675515 -0.090249 9 6 0 0.967952 3.139390 -0.049554 10 1 0 1.810545 3.873553 -0.082192 11 1 0 -0.271981 4.424556 1.204370 12 1 0 1.349565 -0.089627 1.180897 13 6 0 0.990805 3.138144 2.456960 14 1 0 1.840362 3.861846 2.463859 15 1 0 0.388652 3.327007 3.377435 16 6 0 1.508430 1.694677 2.450172 17 1 0 2.624253 1.675491 2.454049 18 1 0 1.165796 1.158365 3.367008 19 8 0 1.019244 1.046487 -1.221410 20 8 0 0.191556 3.360249 -1.224418 21 6 0 -0.525308 2.128658 -1.693633 22 1 0 -0.685081 2.136932 -2.750839 23 1 0 -1.373427 1.874749 -1.091690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521350 0.000000 3 C 2.457458 2.557607 0.000000 4 C 1.457918 2.459413 1.521758 0.000000 5 H 1.109592 2.191741 3.248761 2.124084 0.000000 6 H 2.122792 3.248323 2.190847 1.109050 2.248686 7 C 2.500764 1.538629 2.505870 2.913568 3.485637 8 H 3.473993 2.186075 3.278241 3.934193 4.346620 9 C 2.911838 2.504748 1.538714 2.501455 3.947773 10 H 3.933984 3.280737 2.186600 3.474710 4.914782 11 H 3.427290 3.677198 1.119715 2.181405 4.141919 12 H 2.181663 1.119695 3.677169 3.429008 2.523771 13 C 2.887306 2.506825 1.537005 2.471826 3.337163 14 H 3.908334 3.270517 2.181750 3.449993 4.424188 15 H 3.283404 3.264262 2.181844 2.725739 3.423914 16 C 2.469931 1.536930 2.506886 2.888830 2.771970 17 H 3.448075 2.181078 3.271350 3.910125 3.787287 18 H 2.723805 2.182264 3.263628 3.284090 2.556038 19 O 2.915400 2.423384 3.486959 3.476308 3.909183 20 O 3.487115 3.496914 2.438209 2.929168 4.573647 21 C 3.145059 3.464469 3.227872 2.997931 4.180508 22 H 4.154906 4.446018 4.230048 4.023928 5.152911 23 H 2.629484 3.411410 3.129682 2.421050 3.533831 6 7 8 9 10 6 H 0.000000 7 C 3.947896 0.000000 8 H 4.912657 1.118506 0.000000 9 C 3.485301 1.528406 2.194155 0.000000 10 H 4.346218 2.197260 2.336162 1.118044 0.000000 11 H 2.523083 3.477833 4.182386 2.182066 2.509135 12 H 4.141519 2.181206 2.509948 3.476520 4.185056 13 C 2.771498 2.938083 3.350094 2.506619 2.767688 14 H 3.787353 3.339870 3.447234 2.756862 2.546253 15 H 2.555925 3.955261 4.432905 3.480667 3.780147 16 C 3.335419 2.507900 2.765817 2.937337 3.354347 17 H 4.422668 2.758422 2.544396 3.339815 3.453421 18 H 3.421042 3.481888 3.779208 3.954301 4.436770 19 O 4.561676 1.413760 2.044493 2.399192 3.149013 20 O 3.923523 2.405403 3.151879 1.425438 2.046774 21 C 4.011053 2.626315 3.543375 2.440164 3.331308 22 H 4.991109 3.485577 4.253913 3.321804 4.045452 23 H 3.297447 3.043893 4.104348 2.857870 3.892555 11 12 13 14 15 11 H 0.000000 12 H 4.796646 0.000000 13 C 2.195100 3.489349 0.000000 14 H 2.522884 4.183422 1.116037 0.000000 15 H 2.522550 4.173910 1.116033 1.796701 0.000000 16 C 3.489144 2.195459 1.533487 2.192485 2.185915 17 H 4.184164 2.522179 2.192605 2.322656 2.928832 18 H 4.172794 2.523953 2.185940 2.929083 2.303708 19 O 4.354655 2.677862 4.231577 4.709744 5.171827 20 O 2.691956 4.362129 3.773682 4.071062 4.606191 21 C 3.705907 4.086424 4.532669 5.087738 5.290283 22 H 4.587762 4.955391 5.561672 6.045351 6.334424 23 H 3.603692 4.054394 4.447323 5.188345 5.018670 16 17 18 19 20 16 C 0.000000 17 H 1.115995 0.000000 18 H 1.116071 1.796666 0.000000 19 O 3.760315 4.059642 4.592120 0.000000 20 O 4.243925 4.720968 5.184459 2.457350 0.000000 21 C 4.636330 5.227654 5.423227 1.944153 1.500291 22 H 5.661943 6.185101 6.466173 2.536326 2.143586 23 H 4.569717 5.347281 5.180815 2.535295 2.161828 21 22 23 21 C 0.000000 22 H 1.069243 0.000000 23 H 1.070566 1.815306 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550860 0.592280 1.521256 2 6 0 -0.768002 1.253303 0.168333 3 6 0 -0.602672 -1.288788 -0.059251 4 6 0 -0.455698 -0.856820 1.392490 5 1 0 -1.338296 0.874308 2.250365 6 1 0 -1.193937 -1.360694 2.049077 7 6 0 0.394858 0.896112 -0.773766 8 1 0 0.235289 1.379286 -1.769826 9 6 0 0.492809 -0.623027 -0.910324 10 1 0 0.389581 -0.942574 -1.976746 11 1 0 -0.514533 -2.401608 -0.146568 12 1 0 -0.823957 2.365947 0.280621 13 6 0 -1.980416 -0.818978 -0.552691 14 1 0 -2.123913 -1.129425 -1.615033 15 1 0 -2.781804 -1.312868 0.046792 16 6 0 -2.079914 0.705087 -0.415191 17 1 0 -2.275060 1.178915 -1.406578 18 1 0 -2.930972 0.976665 0.253809 19 8 0 1.613052 1.396244 -0.259385 20 8 0 1.785875 -1.044737 -0.483692 21 6 0 2.355929 -0.180398 0.602047 22 1 0 3.424899 -0.166241 0.582517 23 1 0 1.905086 -0.346395 1.558759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9515634 1.1652417 1.0574915 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5634707356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\endo\endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.006406 0.009969 0.004686 Ang= 1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.440712881933E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008241192 0.101387766 0.056540898 2 6 -0.013153756 -0.027699256 -0.019156096 3 6 -0.028055876 0.013114332 -0.020045257 4 6 0.055502074 -0.083632239 0.052559296 5 1 -0.010493054 -0.016208761 -0.030199868 6 1 -0.017315136 0.005807583 -0.029586019 7 6 0.007383764 -0.024005175 -0.021337566 8 1 -0.002279817 -0.001385697 -0.004223507 9 6 -0.000480010 0.012542983 0.006835397 10 1 -0.005461030 0.001503241 -0.008035904 11 1 0.000852947 -0.002495806 -0.000270805 12 1 -0.000834583 0.002587691 -0.000816187 13 6 0.004275512 0.004627049 0.008952827 14 1 -0.004925270 -0.003035365 0.001374356 15 1 0.004235435 0.000850057 -0.004027328 16 6 0.004953092 -0.001227269 0.009806469 17 1 -0.005760349 -0.000944558 0.001122248 18 1 0.003970849 0.002206748 -0.003860755 19 8 -0.072927054 0.054405627 -0.013527037 20 8 -0.031789938 -0.045445082 -0.035748503 21 6 0.097803769 0.018523638 0.046330108 22 1 0.015155496 -0.001043800 -0.003013742 23 1 0.007584128 -0.010433707 0.010326976 ------------------------------------------------------------------- Cartesian Forces: Max 0.101387766 RMS 0.029176343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090323680 RMS 0.012832631 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.08D-02 DEPred=-5.81D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 5.0454D-01 1.0442D+00 Trust test= 1.04D+00 RLast= 3.48D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04810290 RMS(Int)= 0.01640350 Iteration 2 RMS(Cart)= 0.01920497 RMS(Int)= 0.00213960 Iteration 3 RMS(Cart)= 0.00013513 RMS(Int)= 0.00213727 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00213727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87493 -0.00275 -0.01846 0.00000 -0.01761 2.85732 R2 2.75507 -0.06832 -0.24578 0.00000 -0.24446 2.51061 R3 2.09683 -0.01133 -0.03865 0.00000 -0.03865 2.05818 R4 2.90759 0.01135 0.04684 0.00000 0.04676 2.95434 R5 2.11592 -0.00270 -0.00497 0.00000 -0.00497 2.11095 R6 2.90438 0.00949 0.04048 0.00000 0.04043 2.94480 R7 2.87571 -0.00228 -0.01690 0.00000 -0.01669 2.85902 R8 2.90775 0.01042 0.04718 0.00000 0.04665 2.95439 R9 2.11595 -0.00263 -0.00493 0.00000 -0.00493 2.11103 R10 2.90452 0.00936 0.04073 0.00000 0.04055 2.94507 R11 2.09580 -0.01180 -0.04071 0.00000 -0.04071 2.05509 R12 2.11367 -0.00212 -0.00497 0.00000 -0.00497 2.10870 R13 2.88827 0.00747 0.02064 0.00000 0.01475 2.90302 R14 2.67162 -0.01766 -0.06138 0.00000 -0.06254 2.60908 R15 2.11280 -0.00289 -0.00669 0.00000 -0.00669 2.10611 R16 2.69369 0.00000 -0.01724 0.00000 -0.01892 2.67477 R17 2.10900 -0.00571 -0.01432 0.00000 -0.01432 2.09468 R18 2.10900 -0.00546 -0.01430 0.00000 -0.01430 2.09470 R19 2.89787 0.00789 0.03982 0.00000 0.03946 2.93733 R20 2.10892 -0.00574 -0.01448 0.00000 -0.01448 2.09445 R21 2.10907 -0.00545 -0.01417 0.00000 -0.01417 2.09490 R22 3.67392 -0.09032 -0.40141 0.00000 -0.39751 3.27640 R23 2.83514 -0.06757 -0.22916 0.00000 -0.22569 2.60945 R24 2.02058 0.00071 -0.00286 0.00000 -0.00286 2.01771 R25 2.02308 0.00227 0.00214 0.00000 0.00214 2.02522 A1 1.94190 0.01187 0.04846 0.00000 0.04767 1.98957 A2 1.95263 0.01037 0.08390 0.00000 0.07637 2.02900 A3 1.93584 0.00259 0.02305 0.00000 0.01169 1.94753 A4 1.91322 0.00387 0.01940 0.00000 0.01971 1.93293 A5 1.92806 0.00600 0.02082 0.00000 0.02054 1.94860 A6 1.88019 -0.01124 -0.04682 0.00000 -0.04609 1.83410 A7 1.90695 -0.00588 -0.02144 0.00000 -0.02166 1.88529 A8 1.90694 0.00407 0.00683 0.00000 0.00646 1.91340 A9 1.92823 0.00323 0.02111 0.00000 0.02154 1.94977 A10 1.91355 0.00399 0.02003 0.00000 0.02020 1.93374 A11 1.92720 0.00571 0.01906 0.00000 0.01894 1.94614 A12 1.88186 -0.01082 -0.04336 0.00000 -0.04288 1.83898 A13 1.90799 -0.00558 -0.01940 0.00000 -0.01949 1.88850 A14 1.90536 0.00362 0.00355 0.00000 0.00320 1.90856 A15 1.92763 0.00313 0.01999 0.00000 0.02037 1.94800 A16 1.93917 0.01113 0.04303 0.00000 0.04249 1.98166 A17 1.93461 0.00252 0.02057 0.00000 0.01073 1.94534 A18 1.95145 0.01018 0.08160 0.00000 0.07504 2.02649 A19 1.91470 -0.00004 0.00811 0.00000 0.00744 1.92214 A20 1.91122 -0.00470 -0.01288 0.00000 -0.01299 1.89823 A21 1.92445 0.00793 0.02748 0.00000 0.02922 1.95367 A22 1.93793 0.00823 0.02725 0.00000 0.02840 1.96633 A23 1.86933 -0.00222 -0.01270 0.00000 -0.01190 1.85743 A24 1.90594 -0.00902 -0.03682 0.00000 -0.03992 1.86602 A25 1.91241 -0.00378 -0.01052 0.00000 -0.01022 1.90219 A26 1.91577 0.00012 0.01011 0.00000 0.00914 1.92491 A27 1.93081 0.01041 0.04035 0.00000 0.04242 1.97322 A28 1.94269 0.00986 0.03666 0.00000 0.03728 1.97997 A29 1.90228 -0.01111 -0.04407 0.00000 -0.04742 1.85486 A30 1.85947 -0.00535 -0.03237 0.00000 -0.03114 1.82833 A31 1.91327 0.00125 0.00526 0.00000 0.00564 1.91892 A32 1.91341 0.00162 0.00542 0.00000 0.00562 1.91902 A33 1.91045 -0.00418 -0.01441 0.00000 -0.01537 1.89509 A34 1.87118 -0.00174 -0.00894 0.00000 -0.00910 1.86208 A35 1.93207 0.00429 0.01547 0.00000 0.01592 1.94799 A36 1.92311 -0.00113 -0.00250 0.00000 -0.00234 1.92076 A37 1.91045 -0.00409 -0.01443 0.00000 -0.01523 1.89522 A38 1.91250 0.00100 0.00363 0.00000 0.00395 1.91645 A39 1.91402 0.00178 0.00668 0.00000 0.00687 1.92089 A40 1.93228 0.00424 0.01584 0.00000 0.01624 1.94852 A41 1.92310 -0.00109 -0.00246 0.00000 -0.00234 1.92076 A42 1.87113 -0.00174 -0.00895 0.00000 -0.00909 1.86204 A43 1.77581 0.00316 0.01981 0.00000 0.02015 1.79596 A44 1.97233 -0.00995 -0.04392 0.00000 -0.04383 1.92851 A45 1.57216 0.02835 0.10422 0.00000 0.11166 1.68382 A46 1.94248 -0.01558 -0.06442 0.00000 -0.06637 1.87610 A47 1.93992 -0.01669 -0.06954 0.00000 -0.07248 1.86744 A48 1.95441 -0.01006 -0.04055 0.00000 -0.04046 1.91395 A49 1.97946 0.00177 0.00954 0.00000 0.01144 1.99089 A50 2.02572 0.01318 0.06048 0.00000 0.05777 2.08349 D1 -1.02468 0.00499 0.02906 0.00000 0.03270 -0.99198 D2 -3.12701 0.00599 0.03027 0.00000 0.03342 -3.09359 D3 1.04858 0.00550 0.02105 0.00000 0.02428 1.07286 D4 3.08236 -0.01519 -0.09193 0.00000 -0.09418 2.98819 D5 0.98003 -0.01419 -0.09072 0.00000 -0.09346 0.88658 D6 -1.12756 -0.01468 -0.09994 0.00000 -0.10260 -1.23016 D7 -0.00098 -0.00044 -0.00378 0.00000 -0.00398 -0.00496 D8 -2.18207 -0.02371 -0.15116 0.00000 -0.15110 -2.33317 D9 2.18458 0.02383 0.15244 0.00000 0.15216 2.33674 D10 0.00348 0.00056 0.00506 0.00000 0.00505 0.00853 D11 3.13906 -0.00654 -0.02931 0.00000 -0.02878 3.11028 D12 1.00810 -0.01370 -0.06004 0.00000 -0.06047 0.94763 D13 -1.08943 -0.00454 -0.02370 0.00000 -0.02083 -1.11026 D14 -1.02901 -0.00043 -0.00492 0.00000 -0.00499 -1.03400 D15 3.12321 -0.00759 -0.03566 0.00000 -0.03667 3.08654 D16 1.02569 0.00158 0.00069 0.00000 0.00296 1.02865 D17 1.08241 0.00242 0.01202 0.00000 0.01189 1.09430 D18 -1.04856 -0.00474 -0.01872 0.00000 -0.01979 -1.06835 D19 3.13710 0.00443 0.01762 0.00000 0.01984 -3.12624 D20 -1.02943 0.00476 0.01927 0.00000 0.01906 -1.01037 D21 3.13167 0.00148 0.00652 0.00000 0.00622 3.13790 D22 1.08227 0.00196 0.01134 0.00000 0.01089 1.09317 D23 1.04784 0.00519 0.01929 0.00000 0.01975 1.06759 D24 -1.07424 0.00191 0.00654 0.00000 0.00691 -1.06732 D25 -3.12364 0.00239 0.01136 0.00000 0.01158 -3.11206 D26 -3.13693 0.00253 0.01023 0.00000 0.01058 -3.12635 D27 1.02418 -0.00075 -0.00252 0.00000 -0.00226 1.02192 D28 -1.02522 -0.00027 0.00230 0.00000 0.00241 -1.02281 D29 1.02547 -0.00465 -0.02529 0.00000 -0.02884 0.99663 D30 -3.08612 0.01455 0.08664 0.00000 0.08841 -2.99771 D31 3.12874 -0.00540 -0.02467 0.00000 -0.02754 3.10121 D32 -0.98284 0.01380 0.08726 0.00000 0.08971 -0.89313 D33 -1.04704 -0.00493 -0.01570 0.00000 -0.01865 -1.06569 D34 1.12455 0.01427 0.09623 0.00000 0.09860 1.22315 D35 -1.00761 0.01446 0.06318 0.00000 0.06394 -0.94367 D36 3.13722 0.00456 0.01790 0.00000 0.01794 -3.12802 D37 1.09013 0.00481 0.02745 0.00000 0.02468 1.11481 D38 -3.12251 0.00844 0.03928 0.00000 0.04037 -3.08214 D39 1.02232 -0.00146 -0.00599 0.00000 -0.00563 1.01669 D40 -1.02477 -0.00121 0.00355 0.00000 0.00111 -1.02366 D41 1.05033 0.00581 0.02448 0.00000 0.02552 1.07584 D42 -1.08803 -0.00409 -0.02079 0.00000 -0.02049 -1.10852 D43 -3.13512 -0.00384 -0.01125 0.00000 -0.01375 3.13432 D44 -3.13250 -0.00147 -0.00629 0.00000 -0.00610 -3.13860 D45 -1.08295 -0.00190 -0.01088 0.00000 -0.01051 -1.09346 D46 1.02837 -0.00491 -0.01963 0.00000 -0.01951 1.00886 D47 1.07294 -0.00205 -0.00723 0.00000 -0.00753 1.06541 D48 3.12249 -0.00248 -0.01181 0.00000 -0.01194 3.11055 D49 -1.04937 -0.00549 -0.02056 0.00000 -0.02095 -1.07031 D50 -1.02537 0.00061 0.00209 0.00000 0.00185 -1.02353 D51 1.02418 0.00017 -0.00249 0.00000 -0.00257 1.02161 D52 3.13550 -0.00283 -0.01124 0.00000 -0.01157 3.12393 D53 -0.00111 -0.00066 -0.00403 0.00000 -0.00388 -0.00499 D54 2.12114 0.00342 0.02546 0.00000 0.02574 2.14688 D55 -2.11617 -0.00418 -0.01940 0.00000 -0.02050 -2.13667 D56 -2.11811 -0.00281 -0.02327 0.00000 -0.02301 -2.14112 D57 0.00414 0.00126 0.00622 0.00000 0.00660 0.01075 D58 2.05002 -0.00633 -0.03864 0.00000 -0.03964 2.01038 D59 2.10768 0.00058 -0.00142 0.00000 -0.00007 2.10762 D60 -2.05325 0.00466 0.02807 0.00000 0.02955 -2.02370 D61 -0.00737 -0.00294 -0.01679 0.00000 -0.01669 -0.02407 D62 1.71859 -0.00065 -0.00631 0.00000 -0.00548 1.71311 D63 -2.48212 0.00242 0.01128 0.00000 0.01282 -2.46930 D64 -0.38212 0.00593 0.01558 0.00000 0.01821 -0.36391 D65 -1.54969 -0.00124 -0.00663 0.00000 -0.00692 -1.55662 D66 0.55410 -0.00655 -0.02221 0.00000 -0.02479 0.52931 D67 2.65208 -0.00392 -0.02203 0.00000 -0.02202 2.63006 D68 0.00128 0.00016 0.00101 0.00000 0.00104 0.00233 D69 2.11140 0.00145 0.00629 0.00000 0.00624 2.11764 D70 -2.10491 0.00125 0.00354 0.00000 0.00362 -2.10129 D71 -2.10966 -0.00141 -0.00608 0.00000 -0.00598 -2.11564 D72 0.00045 -0.00012 -0.00079 0.00000 -0.00079 -0.00033 D73 2.06733 -0.00032 -0.00355 0.00000 -0.00341 2.06392 D74 2.10671 -0.00121 -0.00309 0.00000 -0.00314 2.10357 D75 -2.06635 0.00008 0.00220 0.00000 0.00205 -2.06430 D76 0.00052 -0.00012 -0.00056 0.00000 -0.00057 -0.00005 D77 0.62358 0.00535 0.02427 0.00000 0.02558 0.64916 D78 2.60834 0.00381 0.01554 0.00000 0.01313 2.62147 D79 -1.38795 -0.00565 -0.02056 0.00000 -0.01609 -1.40404 D80 -0.67311 -0.00240 -0.01579 0.00000 -0.01852 -0.69163 D81 -2.64693 0.00391 0.01482 0.00000 0.01430 -2.63263 D82 1.30241 -0.00716 -0.04300 0.00000 -0.04111 1.26130 Item Value Threshold Converged? Maximum Force 0.090324 0.000450 NO RMS Force 0.012833 0.000300 NO Maximum Displacement 0.314998 0.001800 NO RMS Displacement 0.062493 0.001200 NO Predicted change in Energy=-8.585611D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554417 1.086629 1.319670 2 6 0 0.947478 0.972843 1.187016 3 6 0 0.094689 3.373299 1.222708 4 6 0 -1.002201 2.337355 1.334979 5 1 0 -1.015767 0.486262 2.102577 6 1 0 -1.725953 2.491102 2.131986 7 6 0 1.446682 1.704213 -0.101403 8 1 0 2.558563 1.641743 -0.172055 9 6 0 0.935604 3.152706 -0.076682 10 1 0 1.749386 3.911241 -0.143795 11 1 0 -0.321767 4.409561 1.197138 12 1 0 1.276409 -0.093100 1.128668 13 6 0 1.002647 3.150160 2.469554 14 1 0 1.837830 3.878943 2.464430 15 1 0 0.424151 3.335465 3.396756 16 6 0 1.521207 1.684990 2.448782 17 1 0 2.628644 1.643525 2.432400 18 1 0 1.196307 1.153765 3.365938 19 8 0 0.949224 1.122266 -1.250365 20 8 0 0.181258 3.327480 -1.261522 21 6 0 -0.401570 2.135462 -1.643866 22 1 0 -0.518391 2.116790 -2.705021 23 1 0 -1.216527 1.827413 -1.019778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512030 0.000000 3 C 2.378992 2.547688 0.000000 4 C 1.328556 2.384332 1.512928 0.000000 5 H 1.089141 2.220212 3.215939 2.003981 0.000000 6 H 2.001224 3.216413 2.218062 1.087509 2.127114 7 C 2.530860 1.563371 2.523292 2.908795 3.522014 8 H 3.496289 2.211356 3.318783 3.928621 4.391459 9 C 2.904934 2.519698 1.563398 2.532326 3.958149 10 H 3.927807 3.323898 2.212404 3.497873 4.941937 11 H 3.333320 3.663621 1.117107 2.185413 4.085797 12 H 2.186359 1.117065 3.663499 3.337925 2.556996 13 C 2.829283 2.527580 1.558462 2.442811 3.362294 14 H 3.851018 3.296958 2.199111 3.423146 4.447947 15 H 3.213899 3.277011 2.199196 2.698449 3.444738 16 C 2.437447 1.558324 2.527568 2.834383 2.827197 17 H 3.417628 2.197069 3.297939 3.856004 3.837938 18 H 2.693837 2.200534 3.276176 3.218558 2.633422 19 O 2.977799 2.441958 3.451589 3.459553 3.938008 20 O 3.496453 3.482348 2.486160 3.020388 4.563174 21 C 3.147374 3.344475 3.161607 3.045495 4.139196 22 H 4.154596 4.313391 4.169140 4.074840 5.100882 23 H 2.541686 3.206735 3.022878 2.418855 3.404129 6 7 8 9 10 6 H 0.000000 7 C 3.958893 0.000000 8 H 4.938329 1.115874 0.000000 9 C 3.521338 1.536211 2.219482 0.000000 10 H 4.390211 2.228093 2.409603 1.114504 0.000000 11 H 2.554636 3.483178 4.222772 2.187072 2.517161 12 H 4.086432 2.184582 2.519022 3.479119 4.228192 13 C 2.827290 2.982910 3.416766 2.547120 2.822491 14 H 3.838902 3.386140 3.532077 2.792612 2.609924 15 H 2.633541 3.992952 4.490080 3.515645 3.824038 16 C 3.360688 2.551346 2.819000 2.979109 3.424867 17 H 4.446476 2.796582 2.605398 3.382234 3.542938 18 H 3.442486 3.519678 3.822467 3.989407 4.497532 19 O 4.524443 1.380667 2.005637 2.345295 3.105340 20 O 3.981568 2.362662 3.111306 1.415425 2.012240 21 C 4.017155 2.445650 3.342510 2.297583 3.167051 22 H 4.999495 3.287941 4.013631 3.177324 3.862996 23 H 3.260922 2.819800 3.873553 2.697685 3.729118 11 12 13 14 15 11 H 0.000000 12 H 4.778369 0.000000 13 C 2.226927 3.520179 0.000000 14 H 2.559578 4.228070 1.108459 0.000000 15 H 2.558983 4.198288 1.108467 1.778508 0.000000 16 C 3.519439 2.228056 1.554368 2.216737 2.196873 17 H 4.228682 2.558148 2.217025 2.371393 2.941502 18 H 4.196242 2.562512 2.196953 2.941235 2.314517 19 O 4.290921 2.691460 4.237099 4.710477 5.173943 20 O 2.732937 4.314247 3.824532 4.114736 4.664613 21 C 3.639945 3.933071 4.463369 4.993269 5.246875 22 H 4.530155 4.775153 5.491597 5.948124 6.293269 23 H 3.518921 3.810370 4.341639 5.067304 4.946900 16 17 18 19 20 16 C 0.000000 17 H 1.108334 0.000000 18 H 1.108574 1.778468 0.000000 19 O 3.785170 4.081044 4.623018 0.000000 20 O 4.273125 4.740302 5.212365 2.335138 0.000000 21 C 4.544202 5.102954 5.349307 1.733798 1.380863 22 H 5.559505 6.043253 6.381548 2.293250 2.009719 23 H 4.421129 5.170753 5.050750 2.289297 2.064569 21 22 23 21 C 0.000000 22 H 1.067729 0.000000 23 H 1.071698 1.846937 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660661 0.568812 1.477331 2 6 0 -0.736299 1.258828 0.134055 3 6 0 -0.620743 -1.281743 -0.017144 4 6 0 -0.596724 -0.756025 1.401305 5 1 0 -1.381608 0.892823 2.226651 6 1 0 -1.284981 -1.228224 2.098446 7 6 0 0.482051 0.862188 -0.761730 8 1 0 0.399073 1.351145 -1.761335 9 6 0 0.548146 -0.669716 -0.855794 10 1 0 0.514156 -1.051578 -1.902286 11 1 0 -0.523663 -2.394318 -0.043233 12 1 0 -0.738711 2.370709 0.241515 13 6 0 -1.983108 -0.810382 -0.609246 14 1 0 -2.081850 -1.160736 -1.656233 15 1 0 -2.819738 -1.264526 -0.041353 16 6 0 -2.054376 0.739492 -0.515048 17 1 0 -2.190200 1.203800 -1.512231 18 1 0 -2.925970 1.043292 0.098926 19 8 0 1.679824 1.283402 -0.219365 20 8 0 1.827394 -1.041684 -0.377681 21 6 0 2.268796 -0.142142 0.572462 22 1 0 3.335580 -0.099456 0.558561 23 1 0 1.757695 -0.212555 1.511799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0319211 1.1641857 1.0654945 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.1893329983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\endo\endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 0.014064 0.018851 0.007600 Ang= 2.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.292583975779E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025446917 -0.014439942 0.036466220 2 6 0.002363602 -0.019826484 -0.014865087 3 6 -0.011002173 0.018104765 -0.018478588 4 6 0.011124394 0.025942148 0.035529917 5 1 -0.007650741 -0.027716983 -0.019229969 6 1 -0.023685786 0.017239344 -0.017871220 7 6 0.015196840 -0.009458696 0.017489889 8 1 -0.001399498 -0.000166801 -0.000402757 9 6 0.008915354 0.017988959 0.032378849 10 1 -0.003148969 0.000059197 -0.002839747 11 1 0.001621157 -0.002844085 0.001652940 12 1 -0.000600362 0.003338199 0.001472696 13 6 0.004161021 -0.003574204 -0.004266309 14 1 -0.002356457 -0.003146030 0.000125084 15 1 0.001738270 0.000607848 -0.002786416 16 6 0.000318769 0.005079150 -0.003409778 17 1 -0.003756636 0.000952663 0.000115399 18 1 0.001857533 0.000826401 -0.002746239 19 8 -0.070421167 0.028147280 -0.034866117 20 8 -0.005403350 0.017050677 -0.011938980 21 6 0.055627777 -0.039560617 0.012881705 22 1 0.003906746 -0.004422372 -0.008926264 23 1 -0.002853243 -0.010180416 0.004514772 ------------------------------------------------------------------- Cartesian Forces: Max 0.070421167 RMS 0.018175809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065045403 RMS 0.008937847 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00493 0.00727 0.00810 0.01064 0.01462 Eigenvalues --- 0.02155 0.02174 0.02929 0.03277 0.03786 Eigenvalues --- 0.04340 0.04598 0.04622 0.04959 0.05072 Eigenvalues --- 0.05106 0.05214 0.05632 0.06584 0.06766 Eigenvalues --- 0.07218 0.07518 0.07729 0.07737 0.08184 Eigenvalues --- 0.08434 0.08577 0.09258 0.09341 0.09438 Eigenvalues --- 0.09505 0.09701 0.10714 0.10904 0.12033 Eigenvalues --- 0.13195 0.17225 0.18607 0.20543 0.24242 Eigenvalues --- 0.25610 0.26163 0.27427 0.27475 0.27660 Eigenvalues --- 0.29590 0.29613 0.29855 0.31406 0.31461 Eigenvalues --- 0.31471 0.31543 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31583 0.36745 0.37225 Eigenvalues --- 0.37270 0.38751 0.48988 RFO step: Lambda=-6.77148613D-02 EMin= 4.93076760D-03 Quartic linear search produced a step of 0.24643. Iteration 1 RMS(Cart)= 0.05376672 RMS(Int)= 0.02192723 Iteration 2 RMS(Cart)= 0.02165296 RMS(Int)= 0.00453258 Iteration 3 RMS(Cart)= 0.00501428 RMS(Int)= 0.00188626 Iteration 4 RMS(Cart)= 0.00001184 RMS(Int)= 0.00188625 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00188625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85732 -0.00036 -0.00434 0.00184 -0.00136 2.85596 R2 2.51061 0.04766 -0.06024 0.14341 0.08541 2.59601 R3 2.05818 0.00470 -0.00952 0.01347 0.00394 2.06212 R4 2.95434 -0.00189 0.01152 -0.00625 0.00523 2.95957 R5 2.11095 -0.00344 -0.00122 -0.00896 -0.01019 2.10076 R6 2.94480 0.00017 0.00996 -0.00132 0.00829 2.95309 R7 2.85902 0.00029 -0.00411 0.00314 -0.00029 2.85873 R8 2.95439 -0.00484 0.01149 -0.01709 -0.00628 2.94812 R9 2.11103 -0.00328 -0.00121 -0.00854 -0.00976 2.10127 R10 2.94507 -0.00040 0.00999 -0.00313 0.00645 2.95152 R11 2.05509 0.00510 -0.01003 0.01460 0.00456 2.05966 R12 2.10870 -0.00136 -0.00123 -0.00345 -0.00467 2.10402 R13 2.90302 0.01322 0.00363 0.02948 0.03148 2.93450 R14 2.60908 0.02467 -0.01541 0.05686 0.04103 2.65011 R15 2.10611 -0.00209 -0.00165 -0.00532 -0.00697 2.09914 R16 2.67477 0.01659 -0.00466 0.03044 0.02587 2.70064 R17 2.09468 -0.00384 -0.00353 -0.00974 -0.01327 2.08141 R18 2.09470 -0.00314 -0.00352 -0.00788 -0.01140 2.08330 R19 2.93733 0.00740 0.00972 0.01700 0.02556 2.96289 R20 2.09445 -0.00379 -0.00357 -0.00960 -0.01317 2.08128 R21 2.09490 -0.00321 -0.00349 -0.00808 -0.01157 2.08333 R22 3.27640 -0.06505 -0.09796 -0.38640 -0.48458 2.79182 R23 2.60945 0.01826 -0.05562 0.06527 0.01084 2.62030 R24 2.01771 0.00852 -0.00071 0.01966 0.01895 2.03667 R25 2.02522 0.00773 0.00053 0.01773 0.01825 2.04347 A1 1.98957 -0.00397 0.01175 -0.00649 0.00425 1.99382 A2 2.02900 0.00267 0.01882 0.03437 0.04244 2.07144 A3 1.94753 0.01334 0.00288 0.09839 0.09097 2.03850 A4 1.93293 0.00793 0.00486 0.02257 0.02688 1.95981 A5 1.94860 -0.00239 0.00506 0.00295 0.00786 1.95646 A6 1.83410 -0.00231 -0.01136 -0.01745 -0.02815 1.80596 A7 1.88529 -0.00025 -0.00534 -0.00415 -0.00953 1.87576 A8 1.91340 -0.01016 0.00159 -0.03745 -0.03532 1.87808 A9 1.94977 0.00711 0.00531 0.03308 0.03806 1.98783 A10 1.93374 0.00853 0.00498 0.02709 0.03100 1.96474 A11 1.94614 -0.00261 0.00467 0.00261 0.00716 1.95330 A12 1.83898 -0.00244 -0.01057 -0.01687 -0.02662 1.81236 A13 1.88850 -0.00032 -0.00480 -0.00169 -0.00629 1.88221 A14 1.90856 -0.01059 0.00079 -0.04609 -0.04474 1.86382 A15 1.94800 0.00736 0.00502 0.03427 0.03885 1.98685 A16 1.98166 -0.00302 0.01047 -0.00382 0.00558 1.98723 A17 1.94534 0.01310 0.00264 0.09843 0.09151 2.03685 A18 2.02649 0.00230 0.01849 0.03324 0.04139 2.06789 A19 1.92214 -0.00283 0.00183 -0.01056 -0.00868 1.91346 A20 1.89823 0.00262 -0.00320 0.01147 0.00773 1.90595 A21 1.95367 0.00239 0.00720 0.01185 0.01995 1.97363 A22 1.96633 0.00017 0.00700 -0.00221 0.00547 1.97180 A23 1.85743 0.00189 -0.00293 0.00440 0.00119 1.85862 A24 1.86602 -0.00424 -0.00984 -0.01497 -0.02558 1.84044 A25 1.90219 0.00393 -0.00252 0.02302 0.02060 1.92279 A26 1.92491 -0.00367 0.00225 -0.00911 -0.00739 1.91752 A27 1.97322 0.00801 0.01045 0.03062 0.04129 2.01451 A28 1.97997 0.00411 0.00919 0.02025 0.02880 2.00877 A29 1.85486 -0.01201 -0.01169 -0.06557 -0.07731 1.77755 A30 1.82833 -0.00046 -0.00767 -0.00071 -0.00786 1.82047 A31 1.91892 -0.00089 0.00139 -0.00461 -0.00303 1.91589 A32 1.91902 -0.00134 0.00138 -0.00442 -0.00307 1.91595 A33 1.89509 0.00382 -0.00379 0.01774 0.01363 1.90871 A34 1.86208 0.00046 -0.00224 -0.00008 -0.00238 1.85969 A35 1.94799 -0.00285 0.00392 -0.01287 -0.00912 1.93887 A36 1.92076 0.00068 -0.00058 0.00372 0.00350 1.92426 A37 1.89522 0.00408 -0.00375 0.01912 0.01510 1.91032 A38 1.91645 -0.00069 0.00097 -0.00421 -0.00315 1.91330 A39 1.92089 -0.00164 0.00169 -0.00504 -0.00331 1.91758 A40 1.94852 -0.00329 0.00400 -0.01332 -0.00945 1.93908 A41 1.92076 0.00092 -0.00058 0.00310 0.00279 1.92356 A42 1.86204 0.00048 -0.00224 -0.00024 -0.00254 1.85950 A43 1.79596 0.00977 0.00497 0.05684 0.06063 1.85659 A44 1.92851 -0.00443 -0.01080 -0.01503 -0.02458 1.90393 A45 1.68382 0.01251 0.02752 0.06144 0.09054 1.77436 A46 1.87610 -0.00954 -0.01636 -0.04202 -0.05895 1.81715 A47 1.86744 -0.00838 -0.01786 -0.04596 -0.06674 1.80070 A48 1.91395 0.00005 -0.00997 0.00671 -0.00269 1.91126 A49 1.99089 0.00419 0.00282 0.02449 0.02830 2.01920 A50 2.08349 0.00168 0.01424 -0.00072 0.01043 2.09392 D1 -0.99198 0.00796 0.00806 0.03566 0.04433 -0.94764 D2 -3.09359 0.00447 0.00824 0.02353 0.03222 -3.06137 D3 1.07286 -0.00136 0.00598 -0.00723 -0.00038 1.07248 D4 2.98819 -0.01095 -0.02321 -0.14338 -0.16745 2.82074 D5 0.88658 -0.01444 -0.02303 -0.15552 -0.17957 0.70701 D6 -1.23016 -0.02027 -0.02528 -0.18628 -0.21216 -1.44232 D7 -0.00496 -0.00018 -0.00098 -0.00280 -0.00392 -0.00888 D8 -2.33317 -0.01336 -0.03724 -0.14291 -0.18415 -2.51732 D9 2.33674 0.01324 0.03750 0.14026 0.18156 2.51830 D10 0.00853 0.00006 0.00124 0.00015 0.00133 0.00986 D11 3.11028 -0.00189 -0.00709 -0.01066 -0.01756 3.09272 D12 0.94763 -0.00200 -0.01490 -0.00865 -0.02385 0.92378 D13 -1.11026 0.00013 -0.00513 -0.00457 -0.00918 -1.11944 D14 -1.03400 -0.00004 -0.00123 0.00445 0.00299 -1.03101 D15 3.08654 -0.00016 -0.00904 0.00646 -0.00330 3.08324 D16 1.02865 0.00198 0.00073 0.01054 0.01137 1.04001 D17 1.09430 0.00234 0.00293 0.01963 0.02236 1.11666 D18 -1.06835 0.00223 -0.00488 0.02164 0.01606 -1.05228 D19 -3.12624 0.00436 0.00489 0.02571 0.03073 -3.09551 D20 -1.01037 -0.00352 0.00470 -0.00597 -0.00231 -1.01268 D21 3.13790 -0.00164 0.00153 0.00088 0.00169 3.13959 D22 1.09317 -0.00084 0.00268 0.00666 0.00857 1.10174 D23 1.06759 -0.00062 0.00487 -0.00812 -0.00288 1.06471 D24 -1.06732 0.00126 0.00170 -0.00127 0.00112 -1.06620 D25 -3.11206 0.00205 0.00285 0.00452 0.00801 -3.10405 D26 -3.12635 -0.00312 0.00261 -0.01699 -0.01482 -3.14117 D27 1.02192 -0.00124 -0.00056 -0.01014 -0.01082 1.01110 D28 -1.02281 -0.00045 0.00059 -0.00436 -0.00394 -1.02675 D29 0.99663 -0.00823 -0.00711 -0.04066 -0.04859 0.94804 D30 -2.99771 0.01065 0.02179 0.13663 0.15895 -2.83876 D31 3.10121 -0.00457 -0.00679 -0.02257 -0.02977 3.07144 D32 -0.89313 0.01430 0.02211 0.15472 0.17777 -0.71536 D33 -1.06569 0.00136 -0.00460 0.00985 0.00445 -1.06124 D34 1.22315 0.02023 0.02430 0.18714 0.21199 1.43514 D35 -0.94367 0.00522 0.01576 0.03751 0.05339 -0.89027 D36 -3.12802 -0.00021 0.00442 0.00211 0.00697 -3.12106 D37 1.11481 -0.00225 0.00608 -0.01025 -0.00445 1.11036 D38 -3.08214 0.00328 0.00995 0.01825 0.02858 -3.05356 D39 1.01669 -0.00215 -0.00139 -0.01715 -0.01784 0.99885 D40 -1.02366 -0.00419 0.00027 -0.02951 -0.02926 -1.05292 D41 1.07584 0.00089 0.00629 0.00534 0.01185 1.08769 D42 -1.10852 -0.00453 -0.00505 -0.03007 -0.03457 -1.14309 D43 3.13432 -0.00657 -0.00339 -0.04243 -0.04600 3.08833 D44 -3.13860 0.00161 -0.00150 -0.00133 -0.00219 -3.14079 D45 -1.09346 0.00085 -0.00259 -0.00680 -0.00868 -1.10214 D46 1.00886 0.00324 -0.00481 0.00606 0.00225 1.01111 D47 1.06541 -0.00166 -0.00186 -0.00031 -0.00274 1.06267 D48 3.11055 -0.00243 -0.00294 -0.00578 -0.00923 3.10132 D49 -1.07031 -0.00004 -0.00516 0.00708 0.00170 -1.06862 D50 -1.02353 0.00104 0.00045 0.01045 0.01109 -1.01244 D51 1.02161 0.00028 -0.00063 0.00498 0.00460 1.02621 D52 3.12393 0.00267 -0.00285 0.01784 0.01553 3.13946 D53 -0.00499 -0.00181 -0.00095 -0.01769 -0.01868 -0.02367 D54 2.14688 -0.00076 0.00634 0.00178 0.00889 2.15577 D55 -2.13667 -0.00652 -0.00505 -0.02858 -0.03339 -2.17006 D56 -2.14112 -0.00018 -0.00567 -0.01091 -0.01681 -2.15793 D57 0.01075 0.00086 0.00163 0.00856 0.01076 0.02150 D58 2.01038 -0.00489 -0.00977 -0.02180 -0.03152 1.97886 D59 2.10762 0.00005 -0.00002 -0.00578 -0.00549 2.10213 D60 -2.02370 0.00110 0.00728 0.01369 0.02208 -2.00162 D61 -0.02407 -0.00466 -0.00411 -0.01667 -0.02019 -0.04426 D62 1.71311 0.00158 -0.00135 0.01056 0.00929 1.72240 D63 -2.46930 0.00071 0.00316 0.00731 0.01107 -2.45823 D64 -0.36391 -0.00031 0.00449 -0.00078 0.00489 -0.35901 D65 -1.55662 -0.00905 -0.00171 -0.05848 -0.05829 -1.61490 D66 0.52931 -0.00746 -0.00611 -0.05542 -0.06162 0.46769 D67 2.63006 -0.00871 -0.00543 -0.06381 -0.06718 2.56288 D68 0.00233 -0.00020 0.00026 -0.00132 -0.00098 0.00134 D69 2.11764 -0.00042 0.00154 -0.00226 -0.00090 2.11673 D70 -2.10129 -0.00129 0.00089 -0.00891 -0.00817 -2.10946 D71 -2.11564 0.00016 -0.00147 0.00075 -0.00045 -2.11609 D72 -0.00033 -0.00006 -0.00019 -0.00019 -0.00037 -0.00070 D73 2.06392 -0.00092 -0.00084 -0.00684 -0.00763 2.05629 D74 2.10357 0.00093 -0.00077 0.00652 0.00597 2.10954 D75 -2.06430 0.00071 0.00051 0.00558 0.00605 -2.05825 D76 -0.00005 -0.00015 -0.00014 -0.00108 -0.00121 -0.00126 D77 0.64916 0.00013 0.00630 -0.01319 -0.00641 0.64275 D78 2.62147 0.00261 0.00324 0.00725 0.00740 2.62887 D79 -1.40404 -0.00706 -0.00396 -0.05136 -0.05100 -1.45504 D80 -0.69163 -0.00255 -0.00456 0.00526 0.00110 -0.69054 D81 -2.63263 0.00252 0.00352 0.02320 0.02724 -2.60538 D82 1.26130 -0.00422 -0.01013 -0.00718 -0.01543 1.24587 Item Value Threshold Converged? Maximum Force 0.065045 0.000450 NO RMS Force 0.008938 0.000300 NO Maximum Displacement 0.330767 0.001800 NO RMS Displacement 0.072247 0.001200 NO Predicted change in Energy=-5.932863D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573598 1.092469 1.399953 2 6 0 0.914853 0.958283 1.175084 3 6 0 0.069320 3.421769 1.265927 4 6 0 -1.022910 2.389988 1.441859 5 1 0 -1.070257 0.378328 2.058821 6 1 0 -1.834049 2.605186 2.137328 7 6 0 1.393636 1.723701 -0.104639 8 1 0 2.499668 1.638239 -0.199782 9 6 0 0.903328 3.195388 -0.032926 10 1 0 1.703291 3.962576 -0.106373 11 1 0 -0.338010 4.455908 1.233360 12 1 0 1.227266 -0.102969 1.065712 13 6 0 1.029006 3.158954 2.469833 14 1 0 1.871338 3.867845 2.436516 15 1 0 0.498207 3.346226 3.417748 16 6 0 1.536750 1.676532 2.415820 17 1 0 2.635653 1.635787 2.354477 18 1 0 1.253883 1.143190 3.338278 19 8 0 0.850982 1.206477 -1.289828 20 8 0 0.178130 3.323029 -1.257740 21 6 0 -0.291866 2.075331 -1.638550 22 1 0 -0.343357 2.022949 -2.713802 23 1 0 -1.097782 1.674926 -1.038958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511310 0.000000 3 C 2.420113 2.606135 0.000000 4 C 1.373751 2.424020 1.512776 0.000000 5 H 1.091226 2.249001 3.345123 2.104675 0.000000 6 H 2.102563 3.345843 2.246989 1.089924 2.355512 7 C 2.555829 1.566139 2.552587 2.945385 3.544201 8 H 3.507418 2.205501 3.351996 3.958366 4.408291 9 C 2.942230 2.542451 1.560076 2.556179 4.025701 10 H 3.961156 3.359991 2.201259 3.507453 5.022695 11 H 3.375793 3.715702 1.111945 2.186454 4.224243 12 H 2.187213 1.111675 3.715469 3.379292 2.548828 13 C 2.825482 2.555848 1.561877 2.420413 3.508236 14 H 3.841209 3.312344 2.194659 3.398540 4.579560 15 H 3.209313 3.302334 2.195447 2.670642 3.621489 16 C 2.413853 1.562710 2.553714 2.830102 2.934156 17 H 3.391991 2.193429 3.310700 3.845357 3.924587 18 H 2.664463 2.197394 3.299962 3.214762 2.761097 19 O 3.045874 2.478199 3.471368 3.517710 3.948473 20 O 3.550187 3.471803 2.527941 3.098532 4.607528 21 C 3.205915 3.258911 3.221698 3.181565 4.142012 22 H 4.223954 4.223748 4.238543 4.226823 5.100107 23 H 2.561701 3.076729 3.118667 2.582900 3.358297 6 7 8 9 10 6 H 0.000000 7 C 4.027578 0.000000 8 H 5.017785 1.113401 0.000000 9 C 3.542819 1.552871 2.236259 0.000000 10 H 4.403348 2.260188 2.458756 1.110816 0.000000 11 H 2.545675 3.500542 4.248008 2.175617 2.491018 12 H 4.225413 2.175805 2.500458 3.491576 4.257821 13 C 2.935013 2.969986 3.406210 2.506177 2.781601 14 H 3.926030 3.359021 3.509417 2.736308 2.550195 15 H 2.761890 3.980150 4.473208 3.477647 3.775122 16 C 3.507455 2.524960 2.787481 2.950339 3.408106 17 H 4.578768 2.756372 2.557877 3.336614 3.512695 18 H 3.621469 3.494310 3.783506 3.962249 4.473982 19 O 4.572874 1.402379 2.023063 2.353361 3.118185 20 O 4.011315 2.316235 3.057340 1.429117 2.015138 21 C 4.112946 2.305958 3.170767 2.293697 3.144823 22 H 5.108290 3.148719 3.814589 3.180556 3.840522 23 H 3.390615 2.661296 3.694213 2.707092 3.734845 11 12 13 14 15 11 H 0.000000 12 H 4.823024 0.000000 13 C 2.253816 3.556826 0.000000 14 H 2.583529 4.249859 1.101435 0.000000 15 H 2.588861 4.237989 1.102434 1.766463 0.000000 16 C 3.554978 2.255038 1.567896 2.216806 2.206878 17 H 4.248842 2.582197 2.216903 2.360719 2.936805 18 H 4.235434 2.591945 2.206370 2.935672 2.330392 19 O 4.282403 2.721178 4.240155 4.691443 5.183073 20 O 2.784852 4.270431 3.826972 4.100159 4.686489 21 C 3.730569 3.790223 4.449467 4.949618 5.273096 22 H 4.636746 4.612062 5.481238 5.902058 6.328919 23 H 3.670769 3.605051 4.363162 5.069861 5.020225 16 17 18 19 20 16 C 0.000000 17 H 1.101367 0.000000 18 H 1.102450 1.766296 0.000000 19 O 3.797770 4.080479 4.646041 0.000000 20 O 4.248746 4.683408 5.199262 2.221159 0.000000 21 C 4.465511 4.970697 5.294057 1.477368 1.386601 22 H 5.474289 5.891676 6.320825 2.029970 2.020464 23 H 4.344681 5.045341 4.997326 2.019916 2.095724 21 22 23 21 C 0.000000 22 H 1.077759 0.000000 23 H 1.081358 1.869593 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734656 0.710374 1.430361 2 6 0 -0.681702 1.302180 0.040749 3 6 0 -0.681851 -1.303503 0.089296 4 6 0 -0.728378 -0.663064 1.459027 5 1 0 -1.330165 1.215642 2.192495 6 1 0 -1.326774 -1.139475 2.235485 7 6 0 0.532465 0.762990 -0.788625 8 1 0 0.500298 1.186837 -1.817692 9 6 0 0.513348 -0.789671 -0.771700 10 1 0 0.492350 -1.271489 -1.772361 11 1 0 -0.605668 -2.411096 0.151391 12 1 0 -0.605917 2.411082 0.061085 13 6 0 -1.987188 -0.798428 -0.603853 14 1 0 -2.052747 -1.213107 -1.622138 15 1 0 -2.868453 -1.170510 -0.055868 16 6 0 -1.987624 0.769215 -0.631991 17 1 0 -2.052675 1.147233 -1.664406 18 1 0 -2.870023 1.159489 -0.098649 19 8 0 1.773547 1.127244 -0.246684 20 8 0 1.812926 -1.093522 -0.260676 21 6 0 2.248665 -0.038507 0.526558 22 1 0 3.322866 0.030737 0.473079 23 1 0 1.746646 0.075373 1.477527 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0420968 1.1583657 1.0604899 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3640847311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\endo\endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999004 0.040843 0.010484 0.014601 Ang= 5.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776308147204E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000532981 0.034871906 0.027810341 2 6 -0.004243904 -0.004844060 -0.011930156 3 6 -0.007826982 0.002192343 -0.014334139 4 6 0.023704614 -0.029428726 0.026247845 5 1 -0.002749197 -0.011018977 -0.020032468 6 1 -0.009984443 0.008399004 -0.019173996 7 6 0.017006784 -0.001291851 0.030233024 8 1 -0.002287081 -0.000910015 -0.002516567 9 6 0.005756822 0.003889533 0.016091307 10 1 -0.001141101 -0.001525124 -0.002297348 11 1 0.001334153 -0.001538069 0.003844322 12 1 0.000167308 0.001845021 0.004068081 13 6 0.004092472 -0.007531275 -0.005484400 14 1 0.000576263 -0.001064800 0.000410313 15 1 0.000316288 -0.000137476 -0.000305707 16 6 -0.001206288 0.008449454 -0.005532053 17 1 -0.000156606 0.001225480 0.000449849 18 1 0.000174576 0.000273389 -0.000395352 19 8 -0.005610659 -0.013981497 -0.014833519 20 8 -0.009477251 0.040652679 0.001123723 21 6 0.012448771 -0.034711102 -0.004225581 22 1 -0.005279024 0.002705519 -0.009978356 23 1 -0.015082534 0.003478646 0.000760834 ------------------------------------------------------------------- Cartesian Forces: Max 0.040652679 RMS 0.012829226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031055305 RMS 0.005096103 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.84D-02 DEPred=-5.93D-02 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 7.89D-01 DXNew= 8.4853D-01 2.3666D+00 Trust test= 8.15D-01 RLast= 7.89D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00497 0.00677 0.00808 0.00960 0.01188 Eigenvalues --- 0.01646 0.02127 0.02830 0.03297 0.03754 Eigenvalues --- 0.04207 0.04559 0.04633 0.04925 0.05052 Eigenvalues --- 0.05078 0.05112 0.05604 0.06730 0.07196 Eigenvalues --- 0.07526 0.07851 0.07865 0.08093 0.08145 Eigenvalues --- 0.08319 0.08630 0.09063 0.09422 0.09836 Eigenvalues --- 0.10931 0.11118 0.11441 0.12208 0.13497 Eigenvalues --- 0.13903 0.17337 0.18424 0.20539 0.24069 Eigenvalues --- 0.25893 0.27228 0.27414 0.27638 0.27991 Eigenvalues --- 0.29619 0.29807 0.30341 0.31358 0.31461 Eigenvalues --- 0.31472 0.31558 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31605 0.37045 0.37229 Eigenvalues --- 0.37520 0.40496 0.43721 RFO step: Lambda=-3.07807643D-02 EMin= 4.97254975D-03 Quartic linear search produced a step of 0.12489. Iteration 1 RMS(Cart)= 0.04226478 RMS(Int)= 0.01018695 Iteration 2 RMS(Cart)= 0.00852937 RMS(Int)= 0.00247555 Iteration 3 RMS(Cart)= 0.00016985 RMS(Int)= 0.00246811 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00246811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85596 -0.00089 -0.00017 -0.00808 -0.00713 2.84883 R2 2.59601 -0.01750 0.01067 -0.06579 -0.05250 2.54352 R3 2.06212 -0.00363 0.00049 -0.00954 -0.00905 2.05307 R4 2.95957 -0.00924 0.00065 -0.02411 -0.02384 2.93573 R5 2.10076 -0.00211 -0.00127 -0.00579 -0.00706 2.09370 R6 2.95309 -0.00313 0.00104 -0.00950 -0.00884 2.94426 R7 2.85873 -0.00161 -0.00004 -0.01044 -0.00939 2.84934 R8 2.94812 -0.00901 -0.00078 -0.02601 -0.02738 2.92074 R9 2.10127 -0.00203 -0.00122 -0.00556 -0.00678 2.09449 R10 2.95152 -0.00169 0.00081 -0.00564 -0.00525 2.94627 R11 2.05966 -0.00315 0.00057 -0.00810 -0.00753 2.05213 R12 2.10402 -0.00199 -0.00058 -0.00549 -0.00608 2.09795 R13 2.93450 0.00725 0.00393 0.03065 0.03317 2.96767 R14 2.65011 0.02394 0.00512 0.05409 0.05903 2.70915 R15 2.09914 -0.00172 -0.00087 -0.00467 -0.00554 2.09360 R16 2.70064 0.01469 0.00323 0.03361 0.03702 2.73766 R17 2.08141 -0.00026 -0.00166 -0.00019 -0.00185 2.07956 R18 2.08330 -0.00044 -0.00142 -0.00073 -0.00215 2.08115 R19 2.96289 -0.00745 0.00319 -0.02072 -0.01870 2.94419 R20 2.08128 -0.00023 -0.00164 -0.00010 -0.00175 2.07954 R21 2.08333 -0.00051 -0.00145 -0.00093 -0.00237 2.08096 R22 2.79182 0.00653 -0.06052 0.07619 0.01535 2.80717 R23 2.62030 0.03106 0.00135 0.10714 0.10877 2.72907 R24 2.03667 0.01008 0.00237 0.02433 0.02669 2.06336 R25 2.04347 0.01037 0.00228 0.02493 0.02721 2.07068 A1 1.99382 0.00192 0.00053 0.01229 0.01176 2.00558 A2 2.07144 -0.00094 0.00530 0.03806 0.02832 2.09976 A3 2.03850 0.00464 0.01136 0.07444 0.07218 2.11068 A4 1.95981 -0.00031 0.00336 -0.00525 -0.00114 1.95867 A5 1.95646 0.00116 0.00098 0.00608 0.00620 1.96267 A6 1.80596 0.00009 -0.00352 0.00853 0.00547 1.81143 A7 1.87576 -0.00079 -0.00119 0.00221 0.00081 1.87657 A8 1.87808 -0.00093 -0.00441 -0.01944 -0.02384 1.85425 A9 1.98783 0.00073 0.00475 0.00670 0.01113 1.99896 A10 1.96474 0.00071 0.00387 -0.00367 0.00083 1.96557 A11 1.95330 0.00143 0.00089 0.00782 0.00787 1.96117 A12 1.81236 -0.00079 -0.00332 0.00507 0.00230 1.81466 A13 1.88221 -0.00148 -0.00079 0.00067 -0.00027 1.88195 A14 1.86382 -0.00062 -0.00559 -0.01633 -0.02195 1.84187 A15 1.98685 0.00076 0.00485 0.00534 0.00987 1.99672 A16 1.98723 0.00230 0.00070 0.01448 0.01396 2.00120 A17 2.03685 0.00414 0.01143 0.07546 0.07313 2.10997 A18 2.06789 -0.00044 0.00517 0.04052 0.03045 2.09833 A19 1.91346 0.00156 -0.00108 0.00944 0.00829 1.92175 A20 1.90595 -0.00032 0.00097 0.00009 0.00059 1.90654 A21 1.97363 -0.00265 0.00249 -0.01396 -0.01067 1.96296 A22 1.97180 0.00091 0.00068 0.01065 0.01142 1.98323 A23 1.85862 -0.00042 0.00015 -0.01174 -0.01191 1.84671 A24 1.84044 0.00082 -0.00319 0.00486 0.00149 1.84193 A25 1.92279 -0.00277 0.00257 -0.00627 -0.00363 1.91916 A26 1.91752 0.00239 -0.00092 0.00841 0.00735 1.92487 A27 2.01451 -0.00247 0.00516 -0.02449 -0.01967 1.99484 A28 2.00877 0.00081 0.00360 0.00049 0.00378 2.01255 A29 1.77755 0.00458 -0.00966 0.03722 0.02789 1.80545 A30 1.82047 -0.00253 -0.00098 -0.01554 -0.01631 1.80416 A31 1.91589 0.00044 -0.00038 0.00585 0.00560 1.92149 A32 1.91595 -0.00009 -0.00038 -0.00188 -0.00221 1.91374 A33 1.90871 0.00069 0.00170 0.00541 0.00686 1.91558 A34 1.85969 0.00016 -0.00030 0.00058 0.00022 1.85991 A35 1.93887 0.00015 -0.00114 -0.00440 -0.00574 1.93313 A36 1.92426 -0.00136 0.00044 -0.00571 -0.00497 1.91930 A37 1.91032 -0.00012 0.00189 0.00258 0.00426 1.91458 A38 1.91330 0.00095 -0.00039 0.00724 0.00691 1.92020 A39 1.91758 -0.00016 -0.00041 -0.00234 -0.00267 1.91491 A40 1.93908 0.00029 -0.00118 -0.00380 -0.00514 1.93394 A41 1.92356 -0.00100 0.00035 -0.00469 -0.00410 1.91946 A42 1.85950 0.00005 -0.00032 0.00097 0.00060 1.86010 A43 1.85659 0.00023 0.00757 0.00502 0.01176 1.86835 A44 1.90393 -0.00448 -0.00307 -0.01273 -0.01672 1.88721 A45 1.77436 0.00116 0.01131 0.01188 0.02259 1.79695 A46 1.81715 0.00615 -0.00736 0.04585 0.03805 1.85520 A47 1.80070 0.00805 -0.00834 0.06950 0.06090 1.86160 A48 1.91126 -0.00158 -0.00034 -0.01721 -0.01870 1.89256 A49 2.01920 -0.00603 0.00353 -0.04257 -0.04079 1.97841 A50 2.09392 -0.00391 0.00130 -0.03558 -0.03751 2.05641 D1 -0.94764 0.00003 0.00554 0.00390 0.00908 -0.93856 D2 -3.06137 0.00043 0.00402 0.00043 0.00434 -3.05703 D3 1.07248 -0.00115 -0.00005 -0.01652 -0.01633 1.05615 D4 2.82074 -0.01036 -0.02091 -0.21477 -0.23582 2.58492 D5 0.70701 -0.00996 -0.02243 -0.21825 -0.24056 0.46645 D6 -1.44232 -0.01154 -0.02650 -0.23520 -0.26123 -1.70355 D7 -0.00888 0.00047 -0.00049 0.00213 0.00162 -0.00726 D8 -2.51732 -0.00802 -0.02300 -0.20071 -0.22930 -2.74662 D9 2.51830 0.00857 0.02268 0.20333 0.23153 2.74984 D10 0.00986 0.00009 0.00017 0.00049 0.00062 0.01048 D11 3.09272 -0.00005 -0.00219 0.00436 0.00289 3.09561 D12 0.92378 -0.00201 -0.00298 -0.01532 -0.01752 0.90626 D13 -1.11944 -0.00121 -0.00115 -0.01294 -0.01330 -1.13275 D14 -1.03101 0.00067 0.00037 0.01016 0.01055 -1.02046 D15 3.08324 -0.00129 -0.00041 -0.00952 -0.00986 3.07338 D16 1.04001 -0.00049 0.00142 -0.00715 -0.00564 1.03438 D17 1.11666 0.00054 0.00279 0.00817 0.01061 1.12727 D18 -1.05228 -0.00142 0.00201 -0.01151 -0.00980 -1.06208 D19 -3.09551 -0.00062 0.00384 -0.00913 -0.00558 -3.10109 D20 -1.01268 0.00261 -0.00029 0.02230 0.02102 -0.99166 D21 3.13959 0.00172 0.00021 0.02071 0.02019 -3.12341 D22 1.10174 0.00120 0.00107 0.01666 0.01698 1.11872 D23 1.06471 0.00189 -0.00036 0.01179 0.01178 1.07649 D24 -1.06620 0.00100 0.00014 0.01020 0.01095 -1.05525 D25 -3.10405 0.00048 0.00100 0.00615 0.00774 -3.09631 D26 -3.14117 0.00072 -0.00185 0.00536 0.00320 -3.13797 D27 1.01110 -0.00017 -0.00135 0.00377 0.00237 1.01347 D28 -1.02675 -0.00069 -0.00049 -0.00028 -0.00085 -1.02759 D29 0.94804 0.00045 -0.00607 -0.00211 -0.00795 0.94010 D30 -2.83876 0.01089 0.01985 0.21793 0.23794 -2.60082 D31 3.07144 0.00009 -0.00372 0.00185 -0.00184 3.06959 D32 -0.71536 0.01054 0.02220 0.22188 0.24404 -0.47132 D33 -1.06124 0.00130 0.00056 0.01595 0.01619 -1.04505 D34 1.43514 0.01175 0.02648 0.23599 0.26208 1.69723 D35 -0.89027 0.00142 0.00667 0.00825 0.01404 -0.87623 D36 -3.12106 0.00064 0.00087 0.00600 0.00633 -3.11472 D37 1.11036 0.00378 -0.00056 0.03596 0.03462 1.14499 D38 -3.05356 0.00018 0.00357 0.00027 0.00364 -3.04992 D39 0.99885 -0.00059 -0.00223 -0.00198 -0.00407 0.99478 D40 -1.05292 0.00255 -0.00365 0.02798 0.02423 -1.02869 D41 1.08769 0.00047 0.00148 0.00294 0.00455 1.09224 D42 -1.14309 -0.00030 -0.00432 0.00068 -0.00315 -1.14625 D43 3.08833 0.00284 -0.00574 0.03064 0.02514 3.11347 D44 -3.14079 -0.00134 -0.00027 -0.01914 -0.01867 3.12373 D45 -1.10214 -0.00094 -0.00108 -0.01611 -0.01642 -1.11857 D46 1.01111 -0.00225 0.00028 -0.02092 -0.01962 0.99149 D47 1.06267 -0.00148 -0.00034 -0.01006 -0.01095 1.05172 D48 3.10132 -0.00108 -0.00115 -0.00704 -0.00871 3.09261 D49 -1.06862 -0.00239 0.00021 -0.01184 -0.01190 -1.08052 D50 -1.01244 0.00032 0.00139 -0.00307 -0.00163 -1.01406 D51 1.02621 0.00072 0.00057 -0.00005 0.00061 1.02682 D52 3.13946 -0.00058 0.00194 -0.00485 -0.00258 3.13688 D53 -0.02367 0.00016 -0.00233 0.00420 0.00192 -0.02175 D54 2.15577 0.00172 0.00111 0.01074 0.01177 2.16754 D55 -2.17006 0.00178 -0.00417 0.01460 0.01076 -2.15930 D56 -2.15793 -0.00222 -0.00210 -0.01521 -0.01713 -2.17506 D57 0.02150 -0.00067 0.00134 -0.00867 -0.00728 0.01422 D58 1.97886 -0.00060 -0.00394 -0.00481 -0.00829 1.97057 D59 2.10213 -0.00269 -0.00069 -0.00952 -0.00958 2.09255 D60 -2.00162 -0.00113 0.00276 -0.00298 0.00027 -2.00135 D61 -0.04426 -0.00107 -0.00252 0.00088 -0.00074 -0.04500 D62 1.72240 -0.00120 0.00116 0.02126 0.02267 1.74507 D63 -2.45823 -0.00112 0.00138 0.01682 0.01885 -2.43938 D64 -0.35901 0.00013 0.00061 0.02577 0.02689 -0.33212 D65 -1.61490 -0.00189 -0.00728 -0.04495 -0.05131 -1.66622 D66 0.46769 -0.00348 -0.00770 -0.04033 -0.04757 0.42011 D67 2.56288 -0.00167 -0.00839 -0.03037 -0.03836 2.52451 D68 0.00134 -0.00029 -0.00012 -0.00127 -0.00134 0.00000 D69 2.11673 0.00101 -0.00011 0.00706 0.00680 2.12354 D70 -2.10946 0.00062 -0.00102 0.00294 0.00183 -2.10763 D71 -2.11609 -0.00138 -0.00006 -0.00935 -0.00920 -2.12529 D72 -0.00070 -0.00009 -0.00005 -0.00102 -0.00105 -0.00175 D73 2.05629 -0.00048 -0.00095 -0.00514 -0.00603 2.05027 D74 2.10954 -0.00082 0.00075 -0.00373 -0.00284 2.10670 D75 -2.05825 0.00048 0.00076 0.00460 0.00530 -2.05295 D76 -0.00126 0.00009 -0.00015 0.00048 0.00033 -0.00093 D77 0.64275 -0.00296 -0.00080 -0.05252 -0.05363 0.58911 D78 2.62887 -0.00218 0.00092 -0.05141 -0.05160 2.57727 D79 -1.45504 0.00016 -0.00637 -0.03669 -0.04271 -1.49775 D80 -0.69054 0.00343 0.00014 0.06316 0.06352 -0.62702 D81 -2.60538 -0.00341 0.00340 0.01260 0.01756 -2.58782 D82 1.24587 0.01119 -0.00193 0.13507 0.13115 1.37703 Item Value Threshold Converged? Maximum Force 0.031055 0.000450 NO RMS Force 0.005096 0.000300 NO Maximum Displacement 0.280461 0.001800 NO RMS Displacement 0.048880 0.001200 NO Predicted change in Energy=-2.638904D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556353 1.106966 1.444991 2 6 0 0.924926 0.955383 1.209404 3 6 0 0.074193 3.421585 1.291412 4 6 0 -0.997311 2.378103 1.482462 5 1 0 -1.122048 0.305606 1.912067 6 1 0 -1.923711 2.632183 1.988914 7 6 0 1.397895 1.711056 -0.062872 8 1 0 2.498140 1.615824 -0.176463 9 6 0 0.898267 3.198425 0.003024 10 1 0 1.690028 3.968374 -0.084730 11 1 0 -0.339432 4.449259 1.255914 12 1 0 1.229843 -0.104206 1.100665 13 6 0 1.063220 3.165601 2.469159 14 1 0 1.906199 3.870913 2.415039 15 1 0 0.555207 3.356414 3.427474 16 6 0 1.570873 1.693448 2.419974 17 1 0 2.667877 1.660743 2.339421 18 1 0 1.308878 1.173715 3.354782 19 8 0 0.832913 1.169082 -1.263838 20 8 0 0.142022 3.354338 -1.222754 21 6 0 -0.302850 2.047111 -1.645656 22 1 0 -0.347213 2.033659 -2.736556 23 1 0 -1.178077 1.686529 -1.093715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507536 0.000000 3 C 2.403880 2.610100 0.000000 4 C 1.345971 2.407008 1.507805 0.000000 5 H 1.086439 2.259656 3.394928 2.120228 0.000000 6 H 2.119389 3.396178 2.258603 1.085941 2.462017 7 C 2.541192 1.553521 2.551897 2.927460 3.496539 8 H 3.495422 2.198139 3.360201 3.943511 4.379999 9 C 2.927352 2.547018 1.545587 2.540646 4.011798 10 H 3.946381 3.367236 2.191726 3.493829 5.030988 11 H 3.354658 3.715902 1.108359 2.184906 4.267656 12 H 2.185404 1.107938 3.715254 3.356761 2.521450 13 C 2.812458 2.547778 1.559100 2.416509 3.642159 14 H 3.826821 3.304053 2.195604 3.395372 4.704750 15 H 3.197784 3.289601 2.190521 2.674038 3.796982 16 C 2.412394 1.558033 2.549541 2.818378 3.071791 17 H 3.391510 2.193707 3.305463 3.831787 4.047538 18 H 2.670364 2.190373 3.291635 3.205408 2.957100 19 O 3.044942 2.484162 3.489803 3.514771 3.828033 20 O 3.557424 3.504756 2.515979 3.093429 4.551894 21 C 3.240407 3.294036 3.264615 3.221328 4.044913 22 H 4.288104 4.283879 4.281174 4.282684 5.019585 23 H 2.677211 3.203366 3.204283 2.673507 3.308295 6 7 8 9 10 6 H 0.000000 7 C 4.011405 0.000000 8 H 5.027386 1.110185 0.000000 9 C 3.496849 1.570425 2.257529 0.000000 10 H 4.375445 2.276247 2.489167 1.107884 0.000000 11 H 2.519721 3.500750 4.258154 2.160143 2.479372 12 H 4.268690 2.162692 2.489605 3.496016 4.266478 13 C 3.071959 2.939198 3.385280 2.471863 2.749487 14 H 4.047746 3.326168 3.485929 2.699255 2.510990 15 H 2.956180 3.949663 4.448933 3.445215 3.741375 16 C 3.644058 2.488926 2.758140 2.925577 3.385709 17 H 4.706298 2.717793 2.522004 3.309794 3.486812 18 H 3.800310 3.460783 3.752266 3.937300 4.448105 19 O 4.507775 1.433618 2.038368 2.393208 3.156101 20 O 3.886331 2.371269 3.109413 1.448705 2.017043 21 C 4.022388 2.347483 3.192191 2.342297 3.177940 22 H 5.017335 3.209060 3.850285 3.226949 3.863373 23 H 3.309507 2.774684 3.789580 2.792825 3.801433 11 12 13 14 15 11 H 0.000000 12 H 4.818793 0.000000 13 C 2.255477 3.548545 0.000000 14 H 2.592472 4.241061 1.100457 0.000000 15 H 2.590437 4.224341 1.101297 1.764912 0.000000 16 C 3.549478 2.255756 1.558000 2.203139 2.193648 17 H 4.241900 2.591815 2.203713 2.338958 2.919338 18 H 4.225087 2.592368 2.193692 2.918011 2.310298 19 O 4.299198 2.714718 4.239622 4.688919 5.183623 20 O 2.752171 4.306177 3.809783 4.075868 4.668548 21 C 3.767063 3.810459 4.477597 4.969446 5.309161 22 H 4.666369 4.667102 5.510906 5.915428 6.368619 23 H 3.722467 3.717542 4.461518 5.157096 5.121908 16 17 18 19 20 16 C 0.000000 17 H 1.100444 0.000000 18 H 1.101195 1.764946 0.000000 19 O 3.793418 4.073365 4.643083 0.000000 20 O 4.250840 4.683727 5.202932 2.292239 0.000000 21 C 4.490575 4.985514 5.325869 1.485489 1.444161 22 H 5.512223 5.915690 6.370757 2.075835 2.067641 23 H 4.461254 5.155430 5.122211 2.083452 2.130938 21 22 23 21 C 0.000000 22 H 1.091884 0.000000 23 H 1.095756 1.873436 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726569 0.703670 1.430855 2 6 0 -0.698341 1.304953 0.048710 3 6 0 -0.685221 -1.304395 0.110020 4 6 0 -0.714712 -0.641838 1.464134 5 1 0 -1.102288 1.279825 2.271825 6 1 0 -1.089525 -1.181502 2.328742 7 6 0 0.488052 0.770941 -0.800250 8 1 0 0.448056 1.198984 -1.823818 9 6 0 0.477813 -0.799227 -0.773720 10 1 0 0.446722 -1.289528 -1.766718 11 1 0 -0.602524 -2.407328 0.181842 12 1 0 -0.622745 2.410113 0.069509 13 6 0 -1.986787 -0.799873 -0.584369 14 1 0 -2.057686 -1.214205 -1.601378 15 1 0 -2.866740 -1.167446 -0.033526 16 6 0 -1.994364 0.757683 -0.620833 17 1 0 -2.067238 1.124097 -1.655920 18 1 0 -2.878343 1.142169 -0.088497 19 8 0 1.761345 1.155691 -0.265504 20 8 0 1.795466 -1.136275 -0.274785 21 6 0 2.289127 -0.012163 0.485656 22 1 0 3.375635 0.023434 0.383458 23 1 0 1.868192 0.047552 1.495571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0170906 1.1581754 1.0557328 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.4473621281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\endo\endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.002377 -0.008848 -0.000768 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.999481511750E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9973 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001562518 0.003938679 0.015586571 2 6 -0.001481848 -0.002786440 -0.007011745 3 6 -0.004159896 0.002174136 -0.006301973 4 6 0.002838894 -0.005088231 0.016395028 5 1 0.000873347 -0.005473956 -0.013368266 6 1 -0.003310056 0.005664713 -0.013225669 7 6 0.001392910 0.006318358 0.005862288 8 1 -0.002366918 0.000240661 -0.003340582 9 6 0.002049681 -0.006791949 -0.006256081 10 1 0.000687243 -0.002030010 -0.002122567 11 1 0.000191374 0.000248654 0.004705995 12 1 0.000483882 -0.000311359 0.004741554 13 6 0.003101596 -0.002224155 -0.001420979 14 1 0.000858185 0.000274452 0.000461562 15 1 -0.000336266 0.000633707 0.000744660 16 6 0.001206204 0.003873527 -0.002025918 17 1 0.000870248 0.000385158 0.000464342 18 1 0.000158994 -0.000773077 0.000725843 19 8 -0.013809505 0.009852839 -0.004050738 20 8 -0.008495395 -0.005887332 0.002564177 21 6 0.022791977 -0.008483231 0.007770395 22 1 -0.000156002 0.001848004 -0.000095622 23 1 -0.001826131 0.004396849 -0.000802274 ------------------------------------------------------------------- Cartesian Forces: Max 0.022791977 RMS 0.006002751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015726861 RMS 0.002506585 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.23D-02 DEPred=-2.64D-02 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 7.54D-01 DXNew= 1.4270D+00 2.2611D+00 Trust test= 8.46D-01 RLast= 7.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00492 0.00574 0.00809 0.00904 0.01234 Eigenvalues --- 0.01396 0.02113 0.02830 0.03320 0.03726 Eigenvalues --- 0.04184 0.04517 0.04672 0.04913 0.04966 Eigenvalues --- 0.05067 0.05136 0.05570 0.06777 0.06966 Eigenvalues --- 0.07443 0.07731 0.07916 0.07930 0.08013 Eigenvalues --- 0.08438 0.08694 0.08869 0.09515 0.10021 Eigenvalues --- 0.10654 0.11320 0.12303 0.13453 0.13679 Eigenvalues --- 0.14782 0.17273 0.18359 0.20479 0.24059 Eigenvalues --- 0.25892 0.27151 0.27323 0.27579 0.28562 Eigenvalues --- 0.29610 0.29833 0.31237 0.31449 0.31461 Eigenvalues --- 0.31498 0.31558 0.31581 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.33393 0.37221 0.37358 Eigenvalues --- 0.37552 0.41804 0.43654 RFO step: Lambda=-1.72868664D-02 EMin= 4.91763752D-03 Quartic linear search produced a step of 0.63919. Iteration 1 RMS(Cart)= 0.04978819 RMS(Int)= 0.02360572 Iteration 2 RMS(Cart)= 0.01938944 RMS(Int)= 0.00479787 Iteration 3 RMS(Cart)= 0.00081539 RMS(Int)= 0.00471310 Iteration 4 RMS(Cart)= 0.00000356 RMS(Int)= 0.00471310 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00471310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84883 0.00158 -0.00456 0.00904 0.00632 2.85515 R2 2.54352 0.00196 -0.03356 0.02158 -0.00706 2.53646 R3 2.05307 -0.00216 -0.00578 -0.00707 -0.01285 2.04022 R4 2.93573 -0.00068 -0.01524 0.00697 -0.00868 2.92705 R5 2.09370 -0.00003 -0.00451 0.00253 -0.00198 2.09172 R6 2.94426 0.00178 -0.00565 0.01033 0.00350 2.94776 R7 2.84934 0.00127 -0.00600 0.00940 0.00567 2.85501 R8 2.92074 0.00106 -0.01750 0.01743 -0.00079 2.91995 R9 2.09449 0.00001 -0.00433 0.00260 -0.00173 2.09277 R10 2.94627 0.00228 -0.00335 0.01008 0.00570 2.95197 R11 2.05213 -0.00202 -0.00481 -0.00704 -0.01185 2.04028 R12 2.09795 -0.00202 -0.00388 -0.00643 -0.01031 2.08764 R13 2.96767 -0.00873 0.02120 -0.04719 -0.02815 2.93953 R14 2.70915 -0.00038 0.03773 -0.02278 0.01466 2.72381 R15 2.09360 -0.00075 -0.00354 -0.00116 -0.00470 2.08890 R16 2.73766 -0.00406 0.02366 -0.02882 -0.00514 2.73252 R17 2.07956 0.00081 -0.00118 0.00431 0.00313 2.08270 R18 2.08115 0.00091 -0.00137 0.00476 0.00338 2.08453 R19 2.94419 -0.00032 -0.01195 -0.00100 -0.01621 2.92798 R20 2.07954 0.00082 -0.00112 0.00432 0.00321 2.08274 R21 2.08096 0.00094 -0.00152 0.00497 0.00345 2.08441 R22 2.80717 -0.01573 0.00981 -0.13211 -0.12213 2.68504 R23 2.72907 -0.00886 0.06953 -0.08096 -0.01081 2.71825 R24 2.06336 0.00008 0.01706 -0.00912 0.00794 2.07130 R25 2.07068 -0.00039 0.01739 -0.01084 0.00655 2.07723 A1 2.00558 -0.00093 0.00752 -0.00904 -0.00313 2.00246 A2 2.09976 -0.00272 0.01810 -0.00242 -0.01048 2.08928 A3 2.11068 0.00540 0.04614 0.05405 0.07569 2.18637 A4 1.95867 -0.00134 -0.00073 -0.02672 -0.02684 1.93183 A5 1.96267 -0.00101 0.00396 -0.00733 -0.00476 1.95791 A6 1.81143 0.00265 0.00350 0.02893 0.03440 1.84583 A7 1.87657 0.00147 0.00052 0.02090 0.02156 1.89813 A8 1.85425 -0.00139 -0.01524 0.00431 -0.01079 1.84346 A9 1.99896 -0.00052 0.00712 -0.02160 -0.01564 1.98331 A10 1.96557 -0.00127 0.00053 -0.02728 -0.02607 1.93949 A11 1.96117 -0.00080 0.00503 -0.00747 -0.00403 1.95714 A12 1.81466 0.00240 0.00147 0.02533 0.02906 1.84372 A13 1.88195 0.00141 -0.00017 0.02037 0.02054 1.90249 A14 1.84187 -0.00123 -0.01403 0.00953 -0.00469 1.83718 A15 1.99672 -0.00064 0.00631 -0.02159 -0.01647 1.98025 A16 2.00120 -0.00078 0.00893 -0.00555 0.00044 2.00164 A17 2.10997 0.00525 0.04674 0.05637 0.07676 2.18673 A18 2.09833 -0.00252 0.01946 0.00005 -0.00866 2.08967 A19 1.92175 0.00101 0.00530 0.02380 0.02882 1.95057 A20 1.90654 0.00200 0.00038 0.00982 0.00932 1.91586 A21 1.96296 -0.00100 -0.00682 -0.00549 -0.01056 1.95240 A22 1.98323 -0.00074 0.00730 -0.00199 0.00448 1.98771 A23 1.84671 0.00012 -0.00761 -0.01154 -0.01945 1.82726 A24 1.84193 -0.00163 0.00095 -0.01738 -0.01683 1.82510 A25 1.91916 0.00066 -0.00232 0.00129 -0.00116 1.91800 A26 1.92487 0.00137 0.00470 0.01963 0.02438 1.94925 A27 1.99484 -0.00143 -0.01257 -0.01421 -0.02674 1.96810 A28 2.01255 -0.00138 0.00241 -0.01676 -0.01503 1.99752 A29 1.80545 0.00047 0.01783 -0.00250 0.01556 1.82101 A30 1.80416 0.00006 -0.01043 0.01012 0.00038 1.80453 A31 1.92149 0.00054 0.00358 0.00400 0.00774 1.92923 A32 1.91374 -0.00010 -0.00141 -0.00093 -0.00239 1.91135 A33 1.91558 -0.00036 0.00439 -0.00365 0.00060 1.91617 A34 1.85991 -0.00024 0.00014 -0.00255 -0.00245 1.85746 A35 1.93313 -0.00032 -0.00367 0.00002 -0.00371 1.92942 A36 1.91930 0.00049 -0.00317 0.00320 0.00014 1.91943 A37 1.91458 -0.00047 0.00272 -0.00154 0.00087 1.91545 A38 1.92020 0.00067 0.00441 0.00460 0.00903 1.92923 A39 1.91491 -0.00011 -0.00170 -0.00186 -0.00336 1.91155 A40 1.93394 -0.00025 -0.00329 -0.00109 -0.00424 1.92969 A41 1.91946 0.00044 -0.00262 0.00247 -0.00014 1.91932 A42 1.86010 -0.00026 0.00038 -0.00258 -0.00226 1.85785 A43 1.86835 -0.00037 0.00752 0.01230 0.01866 1.88701 A44 1.88721 -0.00173 -0.01069 -0.00285 -0.01599 1.87123 A45 1.79695 0.00373 0.01444 0.03129 0.04504 1.84200 A46 1.85520 0.00058 0.02432 0.00433 0.02788 1.88308 A47 1.86160 0.00332 0.03893 0.03110 0.07006 1.93166 A48 1.89256 -0.00257 -0.01195 -0.02132 -0.03527 1.85729 A49 1.97841 -0.00398 -0.02607 -0.03642 -0.06631 1.91210 A50 2.05641 0.00005 -0.02398 0.00072 -0.02894 2.02747 D1 -0.93856 -0.00003 0.00580 -0.02575 -0.02142 -0.95998 D2 -3.05703 -0.00023 0.00277 -0.02809 -0.02655 -3.08358 D3 1.05615 -0.00077 -0.01044 -0.01666 -0.02766 1.02849 D4 2.58492 -0.00605 -0.15073 -0.15346 -0.30078 2.28413 D5 0.46645 -0.00625 -0.15377 -0.15580 -0.30591 0.16054 D6 -1.70355 -0.00679 -0.16698 -0.14436 -0.30702 -2.01058 D7 -0.00726 0.00020 0.00104 0.00704 0.00808 0.00082 D8 -2.74662 -0.00416 -0.14656 -0.12403 -0.28442 -3.03104 D9 2.74984 0.00432 0.14799 0.12204 0.28348 3.03332 D10 0.01048 -0.00004 0.00039 -0.00903 -0.00902 0.00146 D11 3.09561 0.00203 0.00185 0.04407 0.04788 -3.13970 D12 0.90626 0.00089 -0.01120 0.02334 0.01442 0.92068 D13 -1.13275 0.00222 -0.00850 0.04186 0.03560 -1.09714 D14 -1.02046 0.00092 0.00675 0.03199 0.03916 -0.98130 D15 3.07338 -0.00023 -0.00630 0.01126 0.00570 3.07908 D16 1.03438 0.00111 -0.00360 0.02977 0.02688 1.06125 D17 1.12727 0.00033 0.00678 0.02038 0.02625 1.15352 D18 -1.06208 -0.00082 -0.00626 -0.00035 -0.00721 -1.06929 D19 -3.10109 0.00052 -0.00357 0.01816 0.01397 -3.08711 D20 -0.99166 0.00035 0.01344 0.00691 0.01962 -0.97204 D21 -3.12341 0.00054 0.01291 0.00628 0.01843 -3.10498 D22 1.11872 0.00052 0.01085 0.00782 0.01788 1.13659 D23 1.07649 -0.00054 0.00753 -0.00795 0.00028 1.07677 D24 -1.05525 -0.00035 0.00700 -0.00858 -0.00091 -1.05617 D25 -3.09631 -0.00036 0.00495 -0.00704 -0.00147 -3.09778 D26 -3.13797 0.00004 0.00205 0.00842 0.01077 -3.12720 D27 1.01347 0.00023 0.00151 0.00780 0.00958 1.02305 D28 -1.02759 0.00022 -0.00054 0.00933 0.00903 -1.01857 D29 0.94010 0.00001 -0.00508 0.01860 0.01488 0.95498 D30 -2.60082 0.00628 0.15209 0.16283 0.31109 -2.28973 D31 3.06959 0.00032 -0.00118 0.01945 0.01956 3.08915 D32 -0.47132 0.00659 0.15599 0.16368 0.31576 -0.15556 D33 -1.04505 0.00067 0.01035 0.00551 0.01639 -1.02865 D34 1.69723 0.00694 0.16752 0.14974 0.31260 2.00982 D35 -0.87623 -0.00131 0.00897 -0.03013 -0.02378 -0.90001 D36 -3.11472 -0.00104 0.00405 -0.02402 -0.02172 -3.13645 D37 1.14499 -0.00116 0.02213 -0.04125 -0.02149 1.12350 D38 -3.04992 -0.00045 0.00233 -0.01693 -0.01565 -3.06556 D39 0.99478 -0.00019 -0.00260 -0.01082 -0.01359 0.98119 D40 -1.02869 -0.00030 0.01548 -0.02804 -0.01335 -1.04204 D41 1.09224 0.00024 0.00291 -0.00773 -0.00452 1.08772 D42 -1.14625 0.00050 -0.00202 -0.00162 -0.00247 -1.14871 D43 3.11347 0.00039 0.01607 -0.01885 -0.00223 3.11124 D44 3.12373 -0.00045 -0.01193 -0.00474 -0.01567 3.10806 D45 -1.11857 -0.00049 -0.01050 -0.00605 -0.01554 -1.13411 D46 0.99149 -0.00017 -0.01254 -0.00499 -0.01651 0.97499 D47 1.05172 0.00042 -0.00700 0.01033 0.00268 1.05440 D48 3.09261 0.00038 -0.00557 0.00903 0.00282 3.09542 D49 -1.08052 0.00070 -0.00761 0.01009 0.00185 -1.07867 D50 -1.01406 -0.00014 -0.00104 -0.00902 -0.01028 -1.02434 D51 1.02682 -0.00018 0.00039 -0.01033 -0.01014 1.01668 D52 3.13688 0.00014 -0.00165 -0.00927 -0.01111 3.12577 D53 -0.02175 0.00024 0.00123 0.00647 0.00777 -0.01398 D54 2.16754 0.00158 0.00752 0.02103 0.02800 2.19553 D55 -2.15930 0.00132 0.00688 0.02405 0.03095 -2.12835 D56 -2.17506 -0.00205 -0.01095 -0.03047 -0.04080 -2.21586 D57 0.01422 -0.00071 -0.00465 -0.01591 -0.02058 -0.00635 D58 1.97057 -0.00097 -0.00530 -0.01289 -0.01762 1.95295 D59 2.09255 -0.00081 -0.00612 -0.00478 -0.00946 2.08309 D60 -2.00135 0.00053 0.00018 0.00978 0.01076 -1.99058 D61 -0.04500 0.00027 -0.00047 0.01280 0.01372 -0.03128 D62 1.74507 0.00102 0.01449 0.00316 0.01776 1.76283 D63 -2.43938 0.00176 0.01205 0.02170 0.03453 -2.40485 D64 -0.33212 0.00016 0.01719 0.00515 0.02249 -0.30964 D65 -1.66622 -0.00205 -0.03280 -0.02732 -0.05888 -1.72510 D66 0.42011 -0.00170 -0.03041 -0.03492 -0.06448 0.35563 D67 2.52451 -0.00300 -0.02452 -0.05033 -0.07451 2.45001 D68 0.00000 -0.00010 -0.00086 -0.00119 -0.00188 -0.00188 D69 2.12354 0.00025 0.00435 0.00284 0.00724 2.13078 D70 -2.10763 0.00005 0.00117 0.00052 0.00182 -2.10581 D71 -2.12529 -0.00033 -0.00588 -0.00379 -0.00954 -2.13484 D72 -0.00175 0.00003 -0.00067 0.00024 -0.00042 -0.00217 D73 2.05027 -0.00017 -0.00385 -0.00208 -0.00585 2.04442 D74 2.10670 -0.00014 -0.00182 -0.00264 -0.00437 2.10233 D75 -2.05295 0.00022 0.00339 0.00139 0.00475 -2.04820 D76 -0.00093 0.00002 0.00021 -0.00093 -0.00068 -0.00161 D77 0.58911 0.00031 -0.03428 -0.01322 -0.04837 0.54074 D78 2.57727 -0.00074 -0.03298 -0.02203 -0.05640 2.52087 D79 -1.49775 0.00160 -0.02730 -0.00041 -0.02870 -1.52645 D80 -0.62702 0.00018 0.04060 0.02671 0.06769 -0.55933 D81 -2.58782 -0.00118 0.01123 0.01584 0.03046 -2.55736 D82 1.37703 0.00447 0.08383 0.06511 0.14387 1.52089 Item Value Threshold Converged? Maximum Force 0.015727 0.000450 NO RMS Force 0.002507 0.000300 NO Maximum Displacement 0.483764 0.001800 NO RMS Displacement 0.067369 0.001200 NO Predicted change in Energy=-1.341332D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551643 1.106647 1.457039 2 6 0 0.937169 0.959396 1.246069 3 6 0 0.085684 3.420455 1.322673 4 6 0 -0.990453 2.374493 1.497110 5 1 0 -1.152876 0.232277 1.656070 6 1 0 -1.998921 2.678295 1.734567 7 6 0 1.385836 1.711858 -0.031301 8 1 0 2.472637 1.614118 -0.203745 9 6 0 0.886495 3.184079 0.022526 10 1 0 1.680243 3.941607 -0.111700 11 1 0 -0.328744 4.447344 1.309307 12 1 0 1.244349 -0.100617 1.161088 13 6 0 1.102985 3.175438 2.482532 14 1 0 1.947530 3.879947 2.411333 15 1 0 0.612607 3.373194 3.450633 16 6 0 1.610019 1.712093 2.435172 17 1 0 2.707555 1.685629 2.338090 18 1 0 1.367690 1.198670 3.380862 19 8 0 0.776770 1.165529 -1.217947 20 8 0 0.078036 3.331673 -1.167218 21 6 0 -0.303515 2.010517 -1.589202 22 1 0 -0.349971 2.036374 -2.683999 23 1 0 -1.225999 1.711097 -1.071841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510878 0.000000 3 C 2.403736 2.605323 0.000000 4 C 1.342234 2.404423 1.510806 0.000000 5 H 1.079638 2.250576 3.436519 2.154238 0.000000 6 H 2.154463 3.437130 2.250786 1.079670 2.589393 7 C 2.516994 1.548927 2.538295 2.902047 3.388428 8 H 3.487406 2.210947 3.360111 3.932438 4.302644 9 C 2.905476 2.539457 1.545171 2.520468 3.942162 10 H 3.934368 3.359952 2.207179 3.489517 4.991062 11 H 3.351383 3.711108 1.107444 2.183996 4.308855 12 H 2.184184 1.106891 3.710331 3.351629 2.470327 13 C 2.840656 2.543065 1.562117 2.448480 3.799230 14 H 3.853276 3.302770 2.205172 3.425484 4.846487 15 H 3.235294 3.285097 2.192737 2.717252 4.025264 16 C 2.448691 1.559886 2.545536 2.842743 3.229619 17 H 3.425470 2.203223 3.303770 3.854484 4.180947 18 H 2.719081 2.190877 3.288770 3.239123 3.203447 19 O 2.987256 2.477821 3.466560 3.457775 3.585313 20 O 3.497707 3.491384 2.491484 3.025971 4.369480 21 C 3.187183 3.268474 3.258591 3.182717 3.796755 22 H 4.248912 4.273412 4.261325 4.243372 4.768188 23 H 2.686140 3.258383 3.221198 2.663660 3.103829 6 7 8 9 10 6 H 0.000000 7 C 3.938130 0.000000 8 H 4.988422 1.104729 0.000000 9 C 3.393011 1.555530 2.243172 0.000000 10 H 4.305915 2.250538 2.460399 1.105396 0.000000 11 H 2.469792 3.495698 4.261952 2.174501 2.512183 12 H 4.309295 2.174137 2.512324 3.494797 4.260230 13 C 3.229307 2.922572 3.395549 2.469529 2.765914 14 H 4.180485 3.313996 3.499765 2.704890 2.537901 15 H 3.201225 3.934690 4.461899 3.444227 3.762068 16 C 3.801162 2.476640 2.778055 2.917377 3.385590 17 H 4.847736 2.713234 2.553668 3.305063 3.485150 18 H 4.029100 3.450587 3.773979 3.930880 4.451896 19 O 4.325535 1.441377 2.026278 2.371783 3.121963 20 O 3.627810 2.371592 3.100385 1.445988 2.013257 21 C 3.790484 2.317361 3.127882 2.321861 3.138060 22 H 4.759707 3.186714 3.781147 3.189255 3.790568 23 H 3.067377 2.811478 3.800382 2.798204 3.787254 11 12 13 14 15 11 H 0.000000 12 H 4.814617 0.000000 13 C 2.245896 3.535355 0.000000 14 H 2.591877 4.231130 1.102115 0.000000 15 H 2.573949 4.208144 1.103086 1.766058 0.000000 16 C 3.536661 2.245644 1.549421 2.194100 2.187521 17 H 4.231380 2.591714 2.194320 2.323367 2.911089 18 H 4.209883 2.575025 2.187391 2.909545 2.302949 19 O 4.287130 2.735245 4.223707 4.680857 5.166854 20 O 2.746520 4.308353 3.794154 4.074511 4.648874 21 C 3.786835 3.796955 4.462545 4.956436 5.300576 22 H 4.664732 4.679025 5.486491 5.885548 6.351956 23 H 3.736574 3.790897 4.494667 5.187264 5.157113 16 17 18 19 20 16 C 0.000000 17 H 1.102140 0.000000 18 H 1.103022 1.766280 0.000000 19 O 3.786597 4.079686 4.636737 0.000000 20 O 4.236416 4.680920 5.186322 2.276616 0.000000 21 C 4.466123 4.959407 5.305993 1.420862 1.438438 22 H 5.491140 5.890064 6.358824 2.043825 2.040003 23 H 4.510226 5.205874 5.178452 2.080883 2.082275 21 22 23 21 C 0.000000 22 H 1.096086 0.000000 23 H 1.099223 1.863406 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655795 0.701855 1.449839 2 6 0 -0.710300 1.303505 0.064993 3 6 0 -0.693655 -1.301152 0.121502 4 6 0 -0.647791 -0.640034 1.479205 5 1 0 -0.723025 1.343963 2.315169 6 1 0 -0.708847 -1.244778 2.371531 7 6 0 0.447830 0.765154 -0.811414 8 1 0 0.425945 1.195654 -1.828575 9 6 0 0.448128 -0.790161 -0.785566 10 1 0 0.420110 -1.264329 -1.783704 11 1 0 -0.631572 -2.404581 0.192366 12 1 0 -0.655704 2.408827 0.087154 13 6 0 -2.010084 -0.794159 -0.549454 14 1 0 -2.107871 -1.204361 -1.567702 15 1 0 -2.879691 -1.162991 0.020235 16 6 0 -2.018331 0.754853 -0.584068 17 1 0 -2.117997 1.118401 -1.619738 18 1 0 -2.892834 1.139314 -0.032622 19 8 0 1.737043 1.136818 -0.284760 20 8 0 1.759066 -1.139691 -0.285416 21 6 0 2.274387 0.014495 0.401172 22 1 0 3.358948 0.010567 0.242689 23 1 0 1.937346 0.001168 1.447363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0253278 1.1720807 1.0696580 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.5479866415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\endo\endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.000133 -0.015531 0.000436 Ang= -1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111954726524 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001834059 0.000554300 0.003721475 2 6 0.001405222 -0.000562660 0.000988732 3 6 0.000567616 0.001574824 0.002950785 4 6 -0.000761063 -0.001753675 0.003180591 5 1 0.000716038 -0.000782379 -0.003569222 6 1 0.000055239 0.001238551 -0.003550747 7 6 0.001938345 0.000683449 0.002514971 8 1 0.000508877 -0.000852956 -0.001383736 9 6 0.001090813 0.002679880 -0.003610274 10 1 0.000952795 0.000331327 -0.000224518 11 1 0.000477134 0.000282963 0.003095367 12 1 0.000688257 -0.000352497 0.003344610 13 6 -0.000614201 0.000637853 -0.001483488 14 1 -0.000388199 0.000458232 -0.000103020 15 1 -0.000401783 0.000680341 -0.000022619 16 6 -0.000000967 -0.000404581 -0.001589390 17 1 0.000009280 -0.000544794 -0.000108761 18 1 0.000138689 -0.000801694 0.000035429 19 8 0.007890801 -0.009854423 0.001414120 20 8 -0.000886948 0.002969223 0.004442838 21 6 -0.010151549 0.005996843 -0.007599744 22 1 -0.000333790 -0.001183806 -0.001739638 23 1 -0.001066547 -0.000994321 -0.000703762 ------------------------------------------------------------------- Cartesian Forces: Max 0.010151549 RMS 0.002781845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012865547 RMS 0.001527917 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.20D-02 DEPred=-1.34D-02 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 9.24D-01 DXNew= 2.4000D+00 2.7713D+00 Trust test= 8.95D-01 RLast= 9.24D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00506 0.00789 0.00809 0.01075 Eigenvalues --- 0.01165 0.02099 0.02786 0.03320 0.03709 Eigenvalues --- 0.04115 0.04500 0.04690 0.04930 0.04990 Eigenvalues --- 0.05065 0.05139 0.05582 0.06930 0.07092 Eigenvalues --- 0.07610 0.07865 0.07924 0.07941 0.08043 Eigenvalues --- 0.08499 0.08817 0.09027 0.09610 0.10178 Eigenvalues --- 0.10399 0.11594 0.12318 0.14283 0.15534 Eigenvalues --- 0.15716 0.16933 0.18332 0.20612 0.24013 Eigenvalues --- 0.25778 0.27173 0.27238 0.27565 0.28745 Eigenvalues --- 0.29635 0.29961 0.31212 0.31457 0.31462 Eigenvalues --- 0.31498 0.31561 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31585 0.33801 0.37226 0.37426 Eigenvalues --- 0.37923 0.43390 0.44978 RFO step: Lambda=-4.11183203D-03 EMin= 4.51308087D-03 Quartic linear search produced a step of 0.15697. Iteration 1 RMS(Cart)= 0.03507356 RMS(Int)= 0.00191593 Iteration 2 RMS(Cart)= 0.00148990 RMS(Int)= 0.00112247 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00112247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85515 0.00138 0.00099 0.00756 0.00903 2.86418 R2 2.53646 0.00079 -0.00111 0.01640 0.01643 2.55288 R3 2.04022 -0.00042 -0.00202 0.00061 -0.00140 2.03882 R4 2.92705 0.00259 -0.00136 0.01628 0.01483 2.94187 R5 2.09172 0.00027 -0.00031 0.00326 0.00295 2.09467 R6 2.94776 -0.00129 0.00055 -0.00435 -0.00414 2.94362 R7 2.85501 0.00120 0.00089 0.00765 0.00899 2.86400 R8 2.91995 0.00333 -0.00012 0.02233 0.02220 2.94215 R9 2.09277 0.00005 -0.00027 0.00240 0.00213 2.09490 R10 2.95197 -0.00174 0.00089 -0.00688 -0.00630 2.94567 R11 2.04028 -0.00048 -0.00186 0.00008 -0.00178 2.03850 R12 2.08764 0.00079 -0.00162 0.00370 0.00209 2.08972 R13 2.93953 0.00309 -0.00442 0.00398 -0.00076 2.93876 R14 2.72381 0.00474 0.00230 -0.00476 -0.00256 2.72125 R15 2.08890 0.00094 -0.00074 0.00475 0.00401 2.09290 R16 2.73252 0.00195 -0.00081 -0.00515 -0.00594 2.72658 R17 2.08270 0.00000 0.00049 0.00152 0.00201 2.08470 R18 2.08453 0.00028 0.00053 0.00258 0.00311 2.08764 R19 2.92798 0.00208 -0.00254 0.00567 0.00215 2.93013 R20 2.08274 0.00003 0.00050 0.00160 0.00210 2.08484 R21 2.08441 0.00037 0.00054 0.00297 0.00352 2.08792 R22 2.68504 0.01287 -0.01917 0.11605 0.09711 2.78215 R23 2.71825 0.00520 -0.00170 -0.01327 -0.01493 2.70333 R24 2.07130 0.00172 0.00125 -0.00293 -0.00168 2.06962 R25 2.07723 0.00083 0.00103 -0.00598 -0.00495 2.07228 A1 2.00246 0.00009 -0.00049 -0.00275 -0.00387 1.99858 A2 2.08928 -0.00130 -0.00165 -0.00189 -0.00962 2.07966 A3 2.18637 0.00127 0.01188 0.01266 0.01835 2.20472 A4 1.93183 -0.00087 -0.00421 -0.01481 -0.01910 1.91273 A5 1.95791 0.00014 -0.00075 -0.00024 -0.00123 1.95668 A6 1.84583 0.00045 0.00540 0.00873 0.01488 1.86070 A7 1.89813 0.00057 0.00338 0.02031 0.02397 1.92210 A8 1.84346 0.00063 -0.00169 0.00988 0.00826 1.85172 A9 1.98331 -0.00093 -0.00246 -0.02443 -0.02731 1.95600 A10 1.93949 -0.00114 -0.00409 -0.01967 -0.02382 1.91568 A11 1.95714 0.00020 -0.00063 -0.00051 -0.00134 1.95580 A12 1.84372 0.00064 0.00456 0.01126 0.01656 1.86029 A13 1.90249 0.00062 0.00322 0.01803 0.02149 1.92397 A14 1.83718 0.00063 -0.00074 0.01342 0.01280 1.84998 A15 1.98025 -0.00099 -0.00259 -0.02302 -0.02606 1.95419 A16 2.00164 0.00018 0.00007 -0.00229 -0.00286 1.99878 A17 2.18673 0.00124 0.01205 0.01251 0.01842 2.20515 A18 2.08967 -0.00137 -0.00136 -0.00308 -0.01051 2.07916 A19 1.95057 0.00031 0.00452 0.00118 0.00561 1.95618 A20 1.91586 -0.00047 0.00146 -0.00001 0.00134 1.91720 A21 1.95240 0.00058 -0.00166 0.00479 0.00317 1.95556 A22 1.98771 0.00003 0.00070 0.00064 0.00124 1.98894 A23 1.82726 -0.00102 -0.00305 -0.01538 -0.01814 1.80911 A24 1.82510 0.00061 -0.00264 0.00889 0.00604 1.83115 A25 1.91800 -0.00045 -0.00018 -0.00264 -0.00324 1.91476 A26 1.94925 0.00022 0.00383 0.00050 0.00425 1.95350 A27 1.96810 -0.00034 -0.00420 -0.00478 -0.00840 1.95971 A28 1.99752 -0.00043 -0.00236 -0.00680 -0.00887 1.98865 A29 1.82101 0.00101 0.00244 0.01159 0.01382 1.83483 A30 1.80453 0.00006 0.00006 0.00289 0.00291 1.80745 A31 1.92923 -0.00037 0.00121 -0.00572 -0.00449 1.92474 A32 1.91135 -0.00047 -0.00038 -0.00525 -0.00560 1.90575 A33 1.91617 0.00024 0.00009 0.00074 0.00073 1.91690 A34 1.85746 -0.00007 -0.00038 -0.00311 -0.00356 1.85390 A35 1.92942 0.00052 -0.00058 0.00674 0.00623 1.93565 A36 1.91943 0.00013 0.00002 0.00646 0.00647 1.92590 A37 1.91545 0.00030 0.00014 0.00208 0.00209 1.91754 A38 1.92923 -0.00040 0.00142 -0.00541 -0.00396 1.92527 A39 1.91155 -0.00041 -0.00053 -0.00510 -0.00561 1.90594 A40 1.92969 0.00057 -0.00067 0.00625 0.00566 1.93535 A41 1.91932 0.00000 -0.00002 0.00566 0.00565 1.92497 A42 1.85785 -0.00007 -0.00035 -0.00369 -0.00411 1.85373 A43 1.88701 -0.00018 0.00293 -0.00071 0.00112 1.88814 A44 1.87123 0.00281 -0.00251 0.03259 0.02925 1.90048 A45 1.84200 -0.00330 0.00707 -0.01632 -0.01012 1.83187 A46 1.88308 0.00074 0.00438 -0.00844 -0.00412 1.87896 A47 1.93166 -0.00021 0.01100 -0.01657 -0.00518 1.92648 A48 1.85729 0.00263 -0.00554 0.02130 0.01558 1.87287 A49 1.91210 0.00088 -0.01041 0.01423 0.00367 1.91577 A50 2.02747 -0.00094 -0.00454 0.00485 -0.00036 2.02710 D1 -0.95998 -0.00134 -0.00336 -0.01355 -0.01717 -0.97716 D2 -3.08358 -0.00154 -0.00417 -0.02893 -0.03344 -3.11702 D3 1.02849 -0.00078 -0.00434 -0.00435 -0.00882 1.01967 D4 2.28413 -0.00202 -0.04721 -0.09499 -0.14098 2.14316 D5 0.16054 -0.00222 -0.04802 -0.11037 -0.15724 0.00330 D6 -2.01058 -0.00146 -0.04819 -0.08578 -0.13263 -2.14320 D7 0.00082 -0.00016 0.00127 -0.00535 -0.00408 -0.00326 D8 -3.03104 -0.00059 -0.04464 -0.08087 -0.12887 3.12327 D9 3.03332 0.00038 0.04450 0.08025 0.12808 -3.12179 D10 0.00146 -0.00005 -0.00142 0.00473 0.00329 0.00474 D11 -3.13970 0.00078 0.00752 0.01462 0.02263 -3.11707 D12 0.92068 0.00087 0.00226 0.01288 0.01567 0.93634 D13 -1.09714 0.00008 0.00559 -0.00087 0.00550 -1.09165 D14 -0.98130 0.00076 0.00615 0.01836 0.02452 -0.95678 D15 3.07908 0.00086 0.00089 0.01662 0.01755 3.09663 D16 1.06125 0.00006 0.00422 0.00287 0.00738 1.06864 D17 1.15352 0.00033 0.00412 0.00611 0.01001 1.16353 D18 -1.06929 0.00043 -0.00113 0.00438 0.00304 -1.06625 D19 -3.08711 -0.00037 0.00219 -0.00937 -0.00713 -3.09424 D20 -0.97204 0.00066 0.00308 0.00419 0.00715 -0.96489 D21 -3.10498 0.00002 0.00289 -0.00148 0.00127 -3.10370 D22 1.13659 0.00059 0.00281 0.00927 0.01189 1.14848 D23 1.07677 0.00017 0.00004 -0.00404 -0.00381 1.07296 D24 -1.05617 -0.00048 -0.00014 -0.00972 -0.00969 -1.06585 D25 -3.09778 0.00010 -0.00023 0.00103 0.00093 -3.09685 D26 -3.12720 0.00076 0.00169 0.01362 0.01539 -3.11181 D27 1.02305 0.00011 0.00150 0.00795 0.00951 1.03256 D28 -1.01857 0.00068 0.00142 0.01870 0.02013 -0.99844 D29 0.95498 0.00138 0.00234 0.02279 0.02539 0.98037 D30 -2.28973 0.00196 0.04883 0.09483 0.14240 -2.14734 D31 3.08915 0.00149 0.00307 0.03150 0.03497 3.12412 D32 -0.15556 0.00207 0.04956 0.10354 0.15198 -0.00358 D33 -1.02865 0.00083 0.00257 0.01027 0.01300 -1.01565 D34 2.00982 0.00141 0.04907 0.08231 0.13001 2.13983 D35 -0.90001 -0.00100 -0.00373 -0.02181 -0.02601 -0.92603 D36 -3.13645 -0.00025 -0.00341 -0.01111 -0.01500 3.13174 D37 1.12350 -0.00025 -0.00337 -0.01200 -0.01603 1.10747 D38 -3.06556 -0.00092 -0.00246 -0.02045 -0.02291 -3.08848 D39 0.98119 -0.00017 -0.00213 -0.00975 -0.01190 0.96929 D40 -1.04204 -0.00016 -0.00210 -0.01064 -0.01293 -1.05497 D41 1.08772 -0.00044 -0.00071 -0.01058 -0.01113 1.07659 D42 -1.14871 0.00031 -0.00039 0.00013 -0.00012 -1.14883 D43 3.11124 0.00031 -0.00035 -0.00077 -0.00115 3.11009 D44 3.10806 -0.00009 -0.00246 0.00132 -0.00096 3.10710 D45 -1.13411 -0.00067 -0.00244 -0.00899 -0.01120 -1.14531 D46 0.97499 -0.00066 -0.00259 -0.00386 -0.00629 0.96869 D47 1.05440 0.00062 0.00042 0.01234 0.01250 1.06690 D48 3.09542 0.00004 0.00044 0.00203 0.00225 3.09768 D49 -1.07867 0.00006 0.00029 0.00716 0.00716 -1.07151 D50 -1.02434 0.00000 -0.00161 -0.00567 -0.00732 -1.03166 D51 1.01668 -0.00058 -0.00159 -0.01598 -0.01757 0.99911 D52 3.12577 -0.00056 -0.00174 -0.01085 -0.01266 3.11311 D53 -0.01398 0.00010 0.00122 0.00511 0.00633 -0.00764 D54 2.19553 -0.00031 0.00439 -0.00177 0.00246 2.19799 D55 -2.12835 0.00016 0.00486 0.00544 0.00999 -2.11836 D56 -2.21586 0.00005 -0.00640 0.00305 -0.00324 -2.21910 D57 -0.00635 -0.00037 -0.00323 -0.00384 -0.00711 -0.01346 D58 1.95295 0.00010 -0.00277 0.00337 0.00041 1.95337 D59 2.08309 0.00089 -0.00148 0.01579 0.01422 2.09732 D60 -1.99058 0.00047 0.00169 0.00890 0.01035 -1.98023 D61 -0.03128 0.00094 0.00215 0.01611 0.01788 -0.01340 D62 1.76283 0.00027 0.00279 0.03268 0.03542 1.79825 D63 -2.40485 0.00032 0.00542 0.02707 0.03258 -2.37227 D64 -0.30964 0.00017 0.00353 0.02487 0.02850 -0.28114 D65 -1.72510 -0.00032 -0.00924 -0.03265 -0.04244 -1.76754 D66 0.35563 -0.00041 -0.01012 -0.03112 -0.04223 0.31340 D67 2.45001 -0.00044 -0.01170 -0.03256 -0.04496 2.40505 D68 -0.00188 0.00001 -0.00030 -0.00102 -0.00132 -0.00320 D69 2.13078 0.00008 0.00114 -0.00229 -0.00115 2.12964 D70 -2.10581 0.00033 0.00029 0.00040 0.00071 -2.10510 D71 -2.13484 -0.00003 -0.00150 0.00122 -0.00030 -2.13513 D72 -0.00217 0.00005 -0.00007 -0.00005 -0.00012 -0.00229 D73 2.04442 0.00029 -0.00092 0.00263 0.00174 2.04616 D74 2.10233 -0.00034 -0.00069 -0.00296 -0.00369 2.09863 D75 -2.04820 -0.00026 0.00075 -0.00423 -0.00351 -2.05171 D76 -0.00161 -0.00001 -0.00011 -0.00154 -0.00165 -0.00326 D77 0.54074 -0.00204 -0.00759 -0.05574 -0.06313 0.47762 D78 2.52087 -0.00026 -0.00885 -0.04290 -0.05196 2.46890 D79 -1.52645 -0.00107 -0.00450 -0.05457 -0.05903 -1.58548 D80 -0.55933 0.00197 0.01062 0.06071 0.07096 -0.48837 D81 -2.55736 0.00146 0.00478 0.06825 0.07344 -2.48392 D82 1.52089 0.00033 0.02258 0.03933 0.06107 1.58196 Item Value Threshold Converged? Maximum Force 0.012866 0.000450 NO RMS Force 0.001528 0.000300 NO Maximum Displacement 0.205850 0.001800 NO RMS Displacement 0.035060 0.001200 NO Predicted change in Energy=-2.629284D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545625 1.100303 1.474834 2 6 0 0.950256 0.958610 1.276137 3 6 0 0.096493 3.422615 1.348378 4 6 0 -0.987950 2.376281 1.509925 5 1 0 -1.151974 0.211370 1.553290 6 1 0 -2.012012 2.694968 1.625635 7 6 0 1.377196 1.703385 -0.022544 8 1 0 2.460633 1.605175 -0.221002 9 6 0 0.874279 3.174249 0.022727 10 1 0 1.671114 3.926780 -0.136476 11 1 0 -0.312957 4.452657 1.365488 12 1 0 1.266101 -0.102821 1.228497 13 6 0 1.120791 3.183135 2.498708 14 1 0 1.960113 3.894439 2.417547 15 1 0 0.633235 3.390450 3.468109 16 6 0 1.629855 1.719225 2.453435 17 1 0 2.727498 1.687587 2.346926 18 1 0 1.397002 1.203039 3.402169 19 8 0 0.763958 1.137908 -1.196359 20 8 0 0.033417 3.320663 -1.140594 21 6 0 -0.338913 2.021419 -1.609398 22 1 0 -0.342588 2.058668 -2.703953 23 1 0 -1.276438 1.710006 -1.133360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515658 0.000000 3 C 2.412766 2.608727 0.000000 4 C 1.350926 2.412694 1.515563 0.000000 5 H 1.078896 2.248234 3.451486 2.171548 0.000000 6 H 2.171632 3.451395 2.247696 1.078728 2.629288 7 C 2.510596 1.556773 2.544677 2.897441 3.332576 8 H 3.488316 2.222771 3.369748 3.934900 4.259312 9 C 2.902756 2.546736 1.556916 2.513246 3.902176 10 H 3.936905 3.365285 2.222252 3.490746 4.962802 11 H 3.362197 3.716458 1.108571 2.188108 4.327555 12 H 2.188731 1.108450 3.716322 3.362423 2.459938 13 C 2.857175 2.544067 1.558781 2.464852 3.858842 14 H 3.869706 3.307827 2.199731 3.437973 4.898676 15 H 3.256935 3.289239 2.186866 2.737017 4.118258 16 C 2.464435 1.557697 2.544384 2.859168 3.289751 17 H 3.437846 2.199223 3.305995 3.870326 4.226036 18 H 2.738425 2.186170 3.291792 3.262679 3.301369 19 O 2.975180 2.485979 3.484406 3.453509 3.477045 20 O 3.479332 3.501497 2.491858 2.993376 4.281339 21 C 3.225472 3.334341 3.301722 3.205830 3.733623 22 H 4.292080 4.326973 4.298201 4.274826 4.710811 23 H 2.776419 3.365775 3.313155 2.741187 3.078878 6 7 8 9 10 6 H 0.000000 7 C 3.896982 0.000000 8 H 4.960068 1.105833 0.000000 9 C 3.336121 1.555125 2.244530 0.000000 10 H 4.264718 2.245629 2.453636 1.107518 0.000000 11 H 2.458442 3.513082 4.279942 2.201560 2.543420 12 H 4.327975 2.199961 2.538741 3.513772 4.273742 13 C 3.288620 2.934641 3.417888 2.488239 2.792859 14 H 4.224173 3.330849 3.528908 2.726330 2.570526 15 H 3.297838 3.947699 4.487330 3.460564 3.789179 16 C 3.860120 2.488887 2.802822 2.931950 3.403328 17 H 4.898778 2.727261 2.583073 3.323625 3.506738 18 H 4.123506 3.461126 3.797419 3.947092 4.473914 19 O 4.253716 1.440023 2.012054 2.375926 3.118347 20 O 3.496756 2.381463 3.111258 1.442845 2.014369 21 C 3.703832 2.358873 3.152516 2.337665 3.136894 22 H 4.683716 3.205283 3.772102 3.187486 3.759890 23 H 3.020477 2.876757 3.848257 2.847126 3.820461 11 12 13 14 15 11 H 0.000000 12 H 4.823336 0.000000 13 C 2.225199 3.525912 0.000000 14 H 2.566181 4.227715 1.103178 0.000000 15 H 2.538618 4.197537 1.104730 1.765868 0.000000 16 C 3.525593 2.225452 1.550557 2.200435 2.194495 17 H 4.225305 2.567513 2.200274 2.337533 2.922795 18 H 4.199053 2.539144 2.193926 2.920652 2.317856 19 O 4.325548 2.769744 4.238373 4.699954 5.181534 20 O 2.771612 4.341929 3.800766 4.086777 4.648096 21 C 3.842074 3.891287 4.511857 5.001001 5.347933 22 H 4.721484 4.766979 5.520289 5.907813 6.389071 23 H 3.833363 3.915254 4.594425 5.277874 5.257781 16 17 18 19 20 16 C 0.000000 17 H 1.103251 0.000000 18 H 1.104882 1.765940 0.000000 19 O 3.795879 4.088092 4.642353 0.000000 20 O 4.246206 4.699766 5.194265 2.302438 0.000000 21 C 4.524818 5.016654 5.366465 1.472250 1.430539 22 H 5.532125 5.922374 6.406481 2.084487 2.044041 23 H 4.616462 5.305129 5.289170 2.120019 2.076051 21 22 23 21 C 0.000000 22 H 1.095195 0.000000 23 H 1.096605 1.860216 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633854 0.681462 1.468877 2 6 0 -0.734004 1.302976 0.090142 3 6 0 -0.705561 -1.305568 0.102125 4 6 0 -0.616813 -0.669343 1.474813 5 1 0 -0.563804 1.325241 2.331813 6 1 0 -0.534776 -1.303862 2.343323 7 6 0 0.431067 0.783773 -0.802371 8 1 0 0.411825 1.231786 -1.813202 9 6 0 0.444598 -0.771293 -0.801021 10 1 0 0.419526 -1.221838 -1.812444 11 1 0 -0.670352 -2.412402 0.153188 12 1 0 -0.719701 2.410625 0.129784 13 6 0 -2.029913 -0.793361 -0.540941 14 1 0 -2.138714 -1.194181 -1.562952 15 1 0 -2.887951 -1.182316 0.036045 16 6 0 -2.044871 0.757096 -0.550220 17 1 0 -2.158935 1.143220 -1.577381 18 1 0 -2.912597 1.135350 0.019639 19 8 0 1.719611 1.166140 -0.285541 20 8 0 1.747721 -1.136079 -0.300416 21 6 0 2.318895 -0.008399 0.369315 22 1 0 3.390569 -0.003826 0.143605 23 1 0 2.048986 -0.032333 1.431915 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0168465 1.1634105 1.0585005 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5507462109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\endo\endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.008012 -0.007770 -0.001393 Ang= -1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113046379492 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002837549 0.011083800 -0.002906016 2 6 -0.000524664 0.001487870 0.001275261 3 6 0.000582688 -0.001203997 0.001224374 4 6 0.004722803 -0.010260051 -0.003011434 5 1 0.000492347 0.000928616 0.000770243 6 1 0.000916552 -0.000494105 0.000612233 7 6 -0.001045421 -0.001614929 0.000819569 8 1 0.000564400 -0.000355637 0.000700784 9 6 0.000020753 0.002353382 0.004040419 10 1 -0.000618454 0.000192015 0.000337784 11 1 0.000703700 -0.000812729 0.000267057 12 1 0.000028270 0.000988485 0.000468182 13 6 0.000009520 -0.000979919 -0.002066773 14 1 -0.000237036 -0.000549119 0.000022462 15 1 0.000208276 -0.000274759 -0.000402521 16 6 -0.000527199 0.000988946 -0.001423999 17 1 -0.000549157 0.000259092 0.000004809 18 1 0.000042906 0.000353327 -0.000391570 19 8 -0.015212153 0.007320182 -0.005680023 20 8 -0.000209137 0.003464203 0.001361310 21 6 0.011252535 -0.008834467 0.003870492 22 1 0.001298264 -0.001439470 -0.000316541 23 1 0.000917754 -0.002600736 0.000423900 ------------------------------------------------------------------- Cartesian Forces: Max 0.015212153 RMS 0.003589296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016073243 RMS 0.001876854 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.09D-03 DEPred=-2.63D-03 R= 4.15D-01 Trust test= 4.15D-01 RLast= 4.66D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00505 0.00665 0.00797 0.01079 Eigenvalues --- 0.01360 0.02092 0.02767 0.03289 0.03706 Eigenvalues --- 0.04107 0.04546 0.04661 0.04898 0.04971 Eigenvalues --- 0.05062 0.05147 0.05597 0.06934 0.07136 Eigenvalues --- 0.07680 0.07813 0.07912 0.07954 0.08248 Eigenvalues --- 0.08477 0.08760 0.09187 0.09623 0.10198 Eigenvalues --- 0.10375 0.11536 0.12304 0.14849 0.15991 Eigenvalues --- 0.16762 0.18352 0.20335 0.22933 0.24177 Eigenvalues --- 0.25774 0.27195 0.27297 0.27594 0.28926 Eigenvalues --- 0.29727 0.30856 0.31217 0.31461 0.31492 Eigenvalues --- 0.31543 0.31579 0.31580 0.31581 0.31582 Eigenvalues --- 0.31582 0.32086 0.33707 0.37203 0.37560 Eigenvalues --- 0.37955 0.43018 0.47195 RFO step: Lambda=-1.56747247D-03 EMin= 4.42953963D-03 Quartic linear search produced a step of -0.33911. Iteration 1 RMS(Cart)= 0.02041169 RMS(Int)= 0.00046637 Iteration 2 RMS(Cart)= 0.00046876 RMS(Int)= 0.00026728 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00026728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86418 -0.00163 -0.00306 0.00044 -0.00268 2.86150 R2 2.55288 -0.01129 -0.00557 -0.02526 -0.03096 2.52192 R3 2.03882 -0.00099 0.00048 -0.00518 -0.00470 2.03412 R4 2.94187 -0.00354 -0.00503 0.00072 -0.00425 2.93763 R5 2.09467 -0.00096 -0.00100 -0.00180 -0.00280 2.09187 R6 2.94362 -0.00197 0.00140 -0.00848 -0.00698 2.93664 R7 2.86400 -0.00145 -0.00305 0.00024 -0.00286 2.86114 R8 2.94215 -0.00402 -0.00753 0.00366 -0.00401 2.93814 R9 2.09490 -0.00101 -0.00072 -0.00242 -0.00314 2.09175 R10 2.94567 -0.00253 0.00214 -0.01085 -0.00863 2.93704 R11 2.03850 -0.00095 0.00060 -0.00514 -0.00453 2.03397 R12 2.08972 0.00046 -0.00071 0.00133 0.00063 2.09035 R13 2.93876 -0.00056 0.00026 0.00993 0.01017 2.94893 R14 2.72125 0.00162 0.00087 0.01309 0.01408 2.73533 R15 2.09290 -0.00036 -0.00136 0.00072 -0.00064 2.09227 R16 2.72658 -0.00035 0.00201 0.00296 0.00490 2.73148 R17 2.08470 -0.00054 -0.00068 -0.00113 -0.00181 2.08289 R18 2.08764 -0.00050 -0.00105 -0.00029 -0.00134 2.08629 R19 2.93013 -0.00282 -0.00073 -0.00812 -0.00858 2.92154 R20 2.08484 -0.00055 -0.00071 -0.00108 -0.00180 2.08305 R21 2.08792 -0.00051 -0.00119 -0.00008 -0.00127 2.08665 R22 2.78215 -0.01607 -0.03293 -0.03697 -0.07009 2.71206 R23 2.70333 0.00457 0.00506 0.02294 0.02801 2.73133 R24 2.06962 0.00026 0.00057 0.00550 0.00607 2.07569 R25 2.07228 0.00014 0.00168 0.00328 0.00496 2.07724 A1 1.99858 0.00108 0.00131 0.00191 0.00333 2.00191 A2 2.07966 -0.00034 0.00326 -0.01273 -0.00838 2.07128 A3 2.20472 -0.00073 -0.00622 0.01041 0.00528 2.21000 A4 1.91273 -0.00107 0.00648 -0.01706 -0.01049 1.90224 A5 1.95668 0.00059 0.00042 0.00129 0.00180 1.95849 A6 1.86070 0.00051 -0.00504 0.01768 0.01240 1.87310 A7 1.92210 -0.00007 -0.00813 0.01631 0.00804 1.93014 A8 1.85172 0.00044 -0.00280 0.00158 -0.00118 1.85054 A9 1.95600 -0.00041 0.00926 -0.02025 -0.01085 1.94515 A10 1.91568 -0.00110 0.00808 -0.01894 -0.01085 1.90482 A11 1.95580 0.00052 0.00045 0.00160 0.00212 1.95792 A12 1.86029 0.00060 -0.00562 0.01780 0.01200 1.87229 A13 1.92397 -0.00003 -0.00729 0.01415 0.00682 1.93080 A14 1.84998 0.00028 -0.00434 0.00320 -0.00117 1.84881 A15 1.95419 -0.00030 0.00884 -0.01817 -0.00921 1.94497 A16 1.99878 0.00124 0.00097 0.00290 0.00394 2.00272 A17 2.20515 -0.00086 -0.00625 0.01000 0.00480 2.20995 A18 2.07916 -0.00037 0.00356 -0.01326 -0.00865 2.07051 A19 1.95618 -0.00008 -0.00190 0.00177 -0.00011 1.95608 A20 1.91720 -0.00092 -0.00045 -0.00449 -0.00508 1.91211 A21 1.95556 -0.00019 -0.00107 -0.00033 -0.00098 1.95459 A22 1.98894 0.00050 -0.00042 0.00797 0.00769 1.99663 A23 1.80911 0.00042 0.00615 -0.00909 -0.00322 1.80589 A24 1.83115 0.00038 -0.00205 0.00418 0.00197 1.83312 A25 1.91476 -0.00031 0.00110 -0.00412 -0.00277 1.91199 A26 1.95350 -0.00036 -0.00144 0.00321 0.00181 1.95531 A27 1.95971 0.00097 0.00285 -0.00736 -0.00483 1.95488 A28 1.98865 0.00119 0.00301 0.00557 0.00834 1.99699 A29 1.83483 -0.00184 -0.00469 -0.00250 -0.00731 1.82752 A30 1.80745 0.00035 -0.00099 0.00498 0.00426 1.81171 A31 1.92474 0.00023 0.00152 -0.00071 0.00084 1.92558 A32 1.90575 0.00020 0.00190 -0.00375 -0.00186 1.90389 A33 1.91690 -0.00043 -0.00025 -0.00016 -0.00042 1.91648 A34 1.85390 0.00001 0.00121 -0.00105 0.00017 1.85407 A35 1.93565 0.00061 -0.00211 0.00306 0.00095 1.93660 A36 1.92590 -0.00061 -0.00219 0.00248 0.00030 1.92620 A37 1.91754 -0.00036 -0.00071 0.00096 0.00025 1.91779 A38 1.92527 0.00018 0.00134 -0.00078 0.00055 1.92582 A39 1.90594 0.00017 0.00190 -0.00368 -0.00176 1.90419 A40 1.93535 0.00057 -0.00192 0.00259 0.00070 1.93605 A41 1.92497 -0.00058 -0.00192 0.00226 0.00032 1.92529 A42 1.85373 0.00001 0.00139 -0.00152 -0.00012 1.85362 A43 1.88814 0.00087 -0.00038 0.01547 0.01487 1.90300 A44 1.90048 -0.00215 -0.00992 0.01292 0.00229 1.90277 A45 1.83187 0.00312 0.00343 0.01779 0.02095 1.85282 A46 1.87896 -0.00237 0.00140 -0.01268 -0.01109 1.86788 A47 1.92648 -0.00316 0.00176 -0.01302 -0.01158 1.91490 A48 1.87287 0.00075 -0.00528 0.01056 0.00546 1.87833 A49 1.91577 0.00129 -0.00125 0.00684 0.00559 1.92136 A50 2.02710 0.00070 0.00012 -0.00657 -0.00655 2.02055 D1 -0.97716 -0.00094 0.00582 -0.01890 -0.01307 -0.99023 D2 -3.11702 -0.00049 0.01134 -0.02850 -0.01711 -3.13413 D3 1.01967 -0.00068 0.00299 -0.01609 -0.01314 1.00653 D4 2.14316 -0.00013 0.04781 -0.03819 0.00932 2.15248 D5 0.00330 0.00032 0.05332 -0.04779 0.00528 0.00858 D6 -2.14320 0.00012 0.04497 -0.03538 0.00925 -2.13395 D7 -0.00326 -0.00006 0.00138 0.00081 0.00218 -0.00108 D8 3.12327 0.00073 0.04370 -0.02750 0.01685 3.14012 D9 -3.12179 -0.00094 -0.04343 0.02207 -0.02210 3.13930 D10 0.00474 -0.00015 -0.00111 -0.00625 -0.00743 -0.00269 D11 -3.11707 -0.00003 -0.00767 0.01972 0.01194 -3.10513 D12 0.93634 0.00010 -0.00531 0.01134 0.00586 0.94220 D13 -1.09165 0.00032 -0.00186 0.00920 0.00719 -1.08446 D14 -0.95678 -0.00006 -0.00831 0.02074 0.01245 -0.94433 D15 3.09663 0.00006 -0.00595 0.01237 0.00637 3.10300 D16 1.06864 0.00029 -0.00250 0.01022 0.00770 1.07634 D17 1.16353 -0.00034 -0.00339 0.00649 0.00317 1.16670 D18 -1.06625 -0.00021 -0.00103 -0.00188 -0.00291 -1.06916 D19 -3.09424 0.00001 0.00242 -0.00403 -0.00158 -3.09582 D20 -0.96489 0.00149 -0.00243 0.01506 0.01268 -0.95221 D21 -3.10370 0.00089 -0.00043 0.01167 0.01126 -3.09244 D22 1.14848 0.00067 -0.00403 0.01612 0.01212 1.16060 D23 1.07296 0.00072 0.00129 0.00465 0.00595 1.07891 D24 -1.06585 0.00012 0.00328 0.00126 0.00453 -1.06132 D25 -3.09685 -0.00010 -0.00032 0.00571 0.00539 -3.09146 D26 -3.11181 0.00067 -0.00522 0.01402 0.00884 -3.10297 D27 1.03256 0.00007 -0.00322 0.01063 0.00742 1.03998 D28 -0.99844 -0.00015 -0.00682 0.01508 0.00828 -0.99016 D29 0.98037 0.00069 -0.00861 0.01742 0.00874 0.98911 D30 -2.14734 -0.00002 -0.04829 0.04331 -0.00479 -2.15213 D31 3.12412 0.00023 -0.01186 0.02312 0.01118 3.13530 D32 -0.00358 -0.00049 -0.05154 0.04902 -0.00236 -0.00594 D33 -1.01565 0.00059 -0.00441 0.01353 0.00917 -1.00649 D34 2.13983 -0.00013 -0.04409 0.03943 -0.00437 2.13546 D35 -0.92603 0.00064 0.00882 -0.01436 -0.00544 -0.93146 D36 3.13174 -0.00041 0.00509 -0.02093 -0.01566 3.11608 D37 1.10747 -0.00125 0.00544 -0.02454 -0.01908 1.08840 D38 -3.08848 0.00076 0.00777 -0.01304 -0.00528 -3.09376 D39 0.96929 -0.00029 0.00404 -0.01961 -0.01550 0.95379 D40 -1.05497 -0.00113 0.00438 -0.02321 -0.01892 -1.07390 D41 1.07659 0.00096 0.00377 -0.00103 0.00271 1.07930 D42 -1.14883 -0.00009 0.00004 -0.00759 -0.00751 -1.15634 D43 3.11009 -0.00092 0.00039 -0.01120 -0.01093 3.09916 D44 3.10710 -0.00096 0.00032 -0.01092 -0.01065 3.09645 D45 -1.14531 -0.00070 0.00380 -0.01479 -0.01105 -1.15636 D46 0.96869 -0.00159 0.00213 -0.01419 -0.01212 0.95658 D47 1.06690 -0.00011 -0.00424 0.00083 -0.00331 1.06359 D48 3.09768 0.00015 -0.00076 -0.00304 -0.00371 3.09397 D49 -1.07151 -0.00075 -0.00243 -0.00244 -0.00478 -1.07628 D50 -1.03166 -0.00009 0.00248 -0.00813 -0.00567 -1.03733 D51 0.99911 0.00017 0.00596 -0.01200 -0.00607 0.99304 D52 3.11311 -0.00072 0.00429 -0.01141 -0.00714 3.10598 D53 -0.00764 -0.00038 -0.00215 0.00266 0.00054 -0.00710 D54 2.19799 -0.00020 -0.00083 0.00791 0.00717 2.20516 D55 -2.11836 -0.00030 -0.00339 0.01504 0.01187 -2.10649 D56 -2.21910 0.00010 0.00110 -0.00225 -0.00113 -2.22023 D57 -0.01346 0.00027 0.00241 0.00299 0.00550 -0.00796 D58 1.95337 0.00018 -0.00014 0.01012 0.01021 1.96357 D59 2.09732 -0.00087 -0.00482 0.00234 -0.00213 2.09518 D60 -1.98023 -0.00069 -0.00351 0.00758 0.00450 -1.97573 D61 -0.01340 -0.00079 -0.00606 0.01471 0.00920 -0.00420 D62 1.79825 -0.00082 -0.01201 0.03074 0.01887 1.81712 D63 -2.37227 -0.00076 -0.01105 0.02706 0.01624 -2.35602 D64 -0.28114 0.00015 -0.00966 0.03375 0.02429 -0.25685 D65 -1.76754 -0.00047 0.01439 -0.05620 -0.04109 -1.80863 D66 0.31340 -0.00147 0.01432 -0.06670 -0.05146 0.26195 D67 2.40505 -0.00076 0.01525 -0.05929 -0.04337 2.36168 D68 -0.00320 0.00001 0.00045 -0.00045 0.00004 -0.00317 D69 2.12964 0.00039 0.00039 0.00096 0.00137 2.13101 D70 -2.10510 0.00039 -0.00024 0.00207 0.00185 -2.10324 D71 -2.13513 -0.00039 0.00010 -0.00149 -0.00137 -2.13651 D72 -0.00229 -0.00002 0.00004 -0.00009 -0.00004 -0.00233 D73 2.04616 -0.00002 -0.00059 0.00103 0.00044 2.04660 D74 2.09863 -0.00040 0.00125 -0.00362 -0.00235 2.09628 D75 -2.05171 -0.00003 0.00119 -0.00222 -0.00102 -2.05273 D76 -0.00326 -0.00002 0.00056 -0.00110 -0.00054 -0.00380 D77 0.47762 -0.00038 0.02141 -0.07514 -0.05397 0.42365 D78 2.46890 0.00091 0.01762 -0.06033 -0.04287 2.42603 D79 -1.58548 -0.00208 0.02002 -0.08671 -0.06649 -1.65197 D80 -0.48837 0.00003 -0.02406 0.08465 0.06117 -0.42720 D81 -2.48392 0.00094 -0.02490 0.08621 0.06149 -2.42243 D82 1.58196 -0.00130 -0.02071 0.08266 0.06221 1.64417 Item Value Threshold Converged? Maximum Force 0.016073 0.000450 NO RMS Force 0.001877 0.000300 NO Maximum Displacement 0.117428 0.001800 NO RMS Displacement 0.020349 0.001200 NO Predicted change in Energy=-1.249762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553015 1.115478 1.468589 2 6 0 0.941933 0.965648 1.279910 3 6 0 0.097521 3.424418 1.365316 4 6 0 -0.986017 2.377089 1.511608 5 1 0 -1.154391 0.226883 1.554607 6 1 0 -2.004322 2.702492 1.636717 7 6 0 1.364484 1.706215 -0.019921 8 1 0 2.445597 1.597835 -0.227396 9 6 0 0.863308 3.183075 0.033885 10 1 0 1.652886 3.940785 -0.134318 11 1 0 -0.308542 4.453549 1.400571 12 1 0 1.254750 -0.095543 1.242547 13 6 0 1.130152 3.181940 2.501297 14 1 0 1.969012 3.891586 2.414098 15 1 0 0.651347 3.388236 3.474460 16 6 0 1.633763 1.721206 2.448427 17 1 0 2.729331 1.686423 2.331861 18 1 0 1.408241 1.203444 3.397289 19 8 0 0.737207 1.139524 -1.194897 20 8 0 0.002146 3.320632 -1.118838 21 6 0 -0.324001 2.005811 -1.622762 22 1 0 -0.280708 2.049872 -2.719430 23 1 0 -1.277198 1.663515 -1.195501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514239 0.000000 3 C 2.401055 2.601129 0.000000 4 C 1.334543 2.400592 1.514052 0.000000 5 H 1.076408 2.239600 3.439090 2.157217 0.000000 6 H 2.157121 3.438657 2.238879 1.076329 2.618733 7 C 2.498286 1.554525 2.544857 2.884529 3.318478 8 H 3.478607 2.220953 3.374403 3.925219 4.244403 9 C 2.887785 2.544748 1.554794 2.500656 3.888802 10 H 3.926534 3.370005 2.221418 3.481096 4.952408 11 H 3.347702 3.707250 1.106907 2.187004 4.313223 12 H 2.187620 1.106968 3.707341 3.347737 2.450572 13 C 2.858287 2.537550 1.554213 2.470919 3.853274 14 H 3.867994 3.301876 2.195602 3.440986 4.891259 15 H 3.261814 3.281680 2.180945 2.748848 4.115905 16 C 2.471636 1.554004 2.536553 2.858507 3.287205 17 H 3.441658 2.195657 3.298675 3.866994 4.221099 18 H 2.752117 2.181120 3.283234 3.265839 3.303972 19 O 2.959629 2.489340 3.490648 3.438929 3.459889 20 O 3.444660 3.490435 2.488150 2.964116 4.249255 21 C 3.225150 3.333171 3.334477 3.224964 3.734945 22 H 4.299622 4.320314 4.326383 4.301885 4.728003 23 H 2.814633 3.396943 3.398295 2.814678 3.105171 6 7 8 9 10 6 H 0.000000 7 C 3.884053 0.000000 8 H 4.949441 1.106164 0.000000 9 C 3.320141 1.560508 2.254971 0.000000 10 H 4.247954 2.256007 2.475171 1.107181 0.000000 11 H 2.449007 3.516342 4.288434 2.203445 2.542836 12 H 4.313458 2.202772 2.538972 3.516167 4.283249 13 C 3.286685 2.930737 3.418413 2.481800 2.792055 14 H 4.219674 3.326522 3.530711 2.718452 2.568420 15 H 3.301533 3.943153 4.486492 3.453198 3.785720 16 C 3.854537 2.483038 2.798986 2.925863 3.405506 17 H 4.891124 2.719206 2.576460 3.317032 3.510402 18 H 4.122177 3.454276 3.790777 3.940606 4.474946 19 O 4.239916 1.447474 2.016111 2.387866 3.132150 20 O 3.464260 2.381160 3.119800 1.445438 2.019607 21 C 3.732700 2.347304 3.127965 2.353749 3.141285 22 H 4.729987 3.179954 3.721198 3.189619 3.741276 23 H 3.103166 2.891763 3.847174 2.898658 3.859723 11 12 13 14 15 11 H 0.000000 12 H 4.812806 0.000000 13 C 2.213240 3.513100 0.000000 14 H 2.555444 4.216622 1.102219 0.000000 15 H 2.521368 4.181177 1.104019 1.764644 0.000000 16 C 3.512300 2.213227 1.546015 2.196388 2.190177 17 H 4.213426 2.556638 2.196053 2.334007 2.918855 18 H 4.182991 2.520682 2.189652 2.916716 2.313473 19 O 4.337373 2.781075 4.241193 4.702768 5.183336 20 O 2.779829 4.337673 3.794340 4.083648 4.639442 21 C 3.890013 3.888206 4.528323 5.011017 5.370668 22 H 4.769995 4.760011 5.525224 5.899683 6.405015 23 H 3.932196 3.930538 4.665540 5.341477 5.338771 16 17 18 19 20 16 C 0.000000 17 H 1.102301 0.000000 18 H 1.104208 1.764563 0.000000 19 O 3.796837 4.087258 4.641394 0.000000 20 O 4.236239 4.692068 5.182180 2.302896 0.000000 21 C 4.526414 5.006385 5.370788 1.435160 1.445360 22 H 5.520867 5.891348 6.401816 2.046726 2.063185 23 H 4.664251 5.338079 5.340128 2.081441 2.094907 21 22 23 21 C 0.000000 22 H 1.098406 0.000000 23 H 1.099229 1.861350 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610106 0.677655 1.466368 2 6 0 -0.725203 1.301931 0.091613 3 6 0 -0.728603 -1.299140 0.108684 4 6 0 -0.611120 -0.656861 1.474711 5 1 0 -0.538086 1.325110 2.323263 6 1 0 -0.537766 -1.293573 2.339409 7 6 0 0.432211 0.774359 -0.802036 8 1 0 0.418455 1.227993 -1.810810 9 6 0 0.426488 -0.786131 -0.796840 10 1 0 0.401341 -1.247108 -1.803179 11 1 0 -0.718796 -2.404598 0.164440 12 1 0 -0.712702 2.408094 0.131925 13 6 0 -2.041602 -0.774513 -0.536588 14 1 0 -2.154247 -1.176691 -1.556612 15 1 0 -2.903521 -1.151999 0.040870 16 6 0 -2.037896 0.771448 -0.548974 17 1 0 -2.146294 1.157223 -1.575860 18 1 0 -2.900589 1.161372 0.019353 19 8 0 1.730950 1.146700 -0.282591 20 8 0 1.724786 -1.156187 -0.280340 21 6 0 2.333686 0.000618 0.336190 22 1 0 3.395959 0.005809 0.056824 23 1 0 2.123239 0.008067 1.415060 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0283061 1.1646722 1.0586776 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8424948067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\endo\endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001927 -0.002317 0.003971 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113894679309 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003124741 -0.007598521 -0.000497105 2 6 0.000919044 -0.000186963 -0.001272408 3 6 0.000951201 0.000906280 -0.001028645 4 6 -0.002285550 0.007910679 -0.000227594 5 1 -0.000959073 -0.000938813 0.000057328 6 1 -0.001403223 0.000133729 0.000203900 7 6 -0.000453637 -0.000041325 -0.000447064 8 1 -0.000035254 0.000254162 0.000373107 9 6 -0.000899802 -0.001666574 -0.001265204 10 1 -0.000462522 -0.000632256 0.000135079 11 1 -0.000075324 0.000144006 -0.000552449 12 1 -0.000031353 -0.000123533 -0.000457497 13 6 -0.000107479 -0.000122761 -0.000113618 14 1 0.000292022 0.000032279 0.000073863 15 1 0.000113762 -0.000044542 0.000390452 16 6 -0.000025165 0.000052381 0.000148016 17 1 0.000224346 0.000116407 0.000026246 18 1 0.000062751 0.000045536 0.000294224 19 8 0.002429765 -0.000739604 0.003036216 20 8 -0.001164702 -0.002206920 -0.000292605 21 6 -0.000164278 0.002616493 0.000895056 22 1 -0.000136023 0.001059367 0.000128696 23 1 0.000085752 0.001030493 0.000392006 ------------------------------------------------------------------- Cartesian Forces: Max 0.007910679 RMS 0.001633995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007684732 RMS 0.000893261 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -8.48D-04 DEPred=-1.25D-03 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 4.0363D+00 6.2508D-01 Trust test= 6.79D-01 RLast= 2.08D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00504 0.00701 0.00796 0.01065 Eigenvalues --- 0.01339 0.02094 0.02753 0.03298 0.03692 Eigenvalues --- 0.04104 0.04543 0.04673 0.04954 0.05032 Eigenvalues --- 0.05063 0.05148 0.05604 0.06907 0.06948 Eigenvalues --- 0.07668 0.07695 0.07929 0.07964 0.08078 Eigenvalues --- 0.08508 0.08900 0.09148 0.09592 0.10295 Eigenvalues --- 0.10576 0.11646 0.12298 0.15176 0.16001 Eigenvalues --- 0.16789 0.18424 0.21023 0.23827 0.25452 Eigenvalues --- 0.25905 0.27164 0.27310 0.27650 0.29091 Eigenvalues --- 0.29844 0.30728 0.31238 0.31460 0.31487 Eigenvalues --- 0.31557 0.31578 0.31581 0.31582 0.31582 Eigenvalues --- 0.31639 0.31897 0.33706 0.37212 0.37902 Eigenvalues --- 0.37989 0.45604 0.53195 RFO step: Lambda=-1.56253356D-04 EMin= 4.42966499D-03 Quartic linear search produced a step of -0.22977. Iteration 1 RMS(Cart)= 0.00613114 RMS(Int)= 0.00003658 Iteration 2 RMS(Cart)= 0.00001585 RMS(Int)= 0.00003455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86150 0.00022 0.00062 -0.00007 0.00054 2.86203 R2 2.52192 0.00768 0.00711 0.00672 0.01381 2.53573 R3 2.03412 0.00132 0.00108 0.00175 0.00283 2.03695 R4 2.93763 -0.00118 0.00098 -0.00520 -0.00422 2.93341 R5 2.09187 0.00013 0.00064 -0.00047 0.00017 2.09204 R6 2.93664 0.00070 0.00160 -0.00081 0.00078 2.93743 R7 2.86114 0.00024 0.00066 -0.00021 0.00044 2.86158 R8 2.93814 -0.00110 0.00092 -0.00555 -0.00460 2.93353 R9 2.09175 0.00014 0.00072 -0.00052 0.00021 2.09196 R10 2.93704 0.00084 0.00198 -0.00092 0.00106 2.93810 R11 2.03397 0.00139 0.00104 0.00194 0.00299 2.03695 R12 2.09035 -0.00013 -0.00014 0.00022 0.00007 2.09042 R13 2.94893 -0.00036 -0.00234 0.00056 -0.00175 2.94718 R14 2.73533 -0.00273 -0.00324 -0.00242 -0.00568 2.72965 R15 2.09227 -0.00078 0.00015 -0.00192 -0.00177 2.09050 R16 2.73148 -0.00150 -0.00113 -0.00206 -0.00318 2.72830 R17 2.08289 0.00024 0.00042 0.00006 0.00048 2.08337 R18 2.08629 0.00029 0.00031 0.00023 0.00053 2.08683 R19 2.92154 0.00073 0.00197 -0.00197 -0.00001 2.92153 R20 2.08305 0.00022 0.00041 0.00000 0.00042 2.08346 R21 2.08665 0.00022 0.00029 0.00008 0.00037 2.08702 R22 2.71206 0.00253 0.01610 -0.00641 0.00972 2.72178 R23 2.73133 -0.00364 -0.00644 -0.00372 -0.01015 2.72118 R24 2.07569 -0.00009 -0.00139 0.00065 -0.00074 2.07494 R25 2.07724 -0.00024 -0.00114 0.00021 -0.00093 2.07631 A1 2.00191 -0.00084 -0.00076 -0.00026 -0.00101 2.00090 A2 2.07128 0.00069 0.00193 0.00161 0.00355 2.07483 A3 2.21000 0.00015 -0.00121 -0.00135 -0.00255 2.20746 A4 1.90224 -0.00010 0.00241 -0.00463 -0.00224 1.90000 A5 1.95849 -0.00048 -0.00041 0.00092 0.00048 1.95897 A6 1.87310 0.00058 -0.00285 0.00379 0.00096 1.87406 A7 1.93014 0.00035 -0.00185 -0.00011 -0.00195 1.92819 A8 1.85054 -0.00075 0.00027 -0.00094 -0.00068 1.84986 A9 1.94515 0.00038 0.00249 0.00084 0.00333 1.94847 A10 1.90482 -0.00007 0.00249 -0.00615 -0.00365 1.90117 A11 1.95792 -0.00041 -0.00049 0.00132 0.00081 1.95872 A12 1.87229 0.00049 -0.00276 0.00371 0.00097 1.87325 A13 1.93080 0.00021 -0.00157 -0.00113 -0.00270 1.92810 A14 1.84881 -0.00063 0.00027 0.00049 0.00075 1.84956 A15 1.94497 0.00039 0.00212 0.00167 0.00379 1.94876 A16 2.00272 -0.00096 -0.00091 -0.00079 -0.00169 2.00103 A17 2.20995 0.00017 -0.00110 -0.00135 -0.00245 2.20750 A18 2.07051 0.00079 0.00199 0.00214 0.00414 2.07465 A19 1.95608 -0.00017 0.00002 -0.00038 -0.00035 1.95572 A20 1.91211 0.00094 0.00117 0.00094 0.00213 1.91424 A21 1.95459 -0.00073 0.00022 -0.00564 -0.00550 1.94909 A22 1.99663 -0.00047 -0.00177 0.00150 -0.00030 1.99634 A23 1.80589 0.00061 0.00074 0.00465 0.00542 1.81131 A24 1.83312 -0.00028 -0.00045 -0.00133 -0.00173 1.83139 A25 1.91199 0.00062 0.00064 0.00158 0.00219 1.91418 A26 1.95531 -0.00002 -0.00042 -0.00074 -0.00116 1.95415 A27 1.95488 -0.00113 0.00111 -0.00578 -0.00465 1.95023 A28 1.99699 -0.00072 -0.00192 0.00091 -0.00098 1.99600 A29 1.82752 0.00096 0.00168 0.00267 0.00441 1.83192 A30 1.81171 0.00025 -0.00098 0.00118 0.00014 1.81186 A31 1.92558 -0.00004 -0.00019 0.00057 0.00037 1.92595 A32 1.90389 0.00005 0.00043 0.00144 0.00187 1.90576 A33 1.91648 0.00044 0.00010 0.00152 0.00163 1.91811 A34 1.85407 0.00004 -0.00004 -0.00049 -0.00053 1.85354 A35 1.93660 -0.00062 -0.00022 -0.00183 -0.00206 1.93454 A36 1.92620 0.00012 -0.00007 -0.00124 -0.00131 1.92489 A37 1.91779 0.00026 -0.00006 0.00081 0.00076 1.91855 A38 1.92582 -0.00002 -0.00013 -0.00018 -0.00030 1.92552 A39 1.90419 0.00006 0.00040 0.00164 0.00204 1.90623 A40 1.93605 -0.00053 -0.00016 -0.00177 -0.00194 1.93411 A41 1.92529 0.00021 -0.00007 -0.00026 -0.00033 1.92496 A42 1.85362 0.00002 0.00003 -0.00023 -0.00020 1.85342 A43 1.90300 -0.00094 -0.00342 0.00053 -0.00276 1.90024 A44 1.90277 -0.00069 -0.00053 -0.00241 -0.00273 1.90004 A45 1.85282 0.00078 -0.00481 0.00676 0.00207 1.85489 A46 1.86788 0.00059 0.00255 0.00105 0.00355 1.87142 A47 1.91490 0.00056 0.00266 -0.00161 0.00109 1.91600 A48 1.87833 -0.00129 -0.00126 -0.00426 -0.00557 1.87277 A49 1.92136 -0.00095 -0.00128 -0.00298 -0.00429 1.91707 A50 2.02055 0.00037 0.00151 0.00168 0.00320 2.02375 D1 -0.99023 0.00039 0.00300 -0.00372 -0.00071 -0.99093 D2 -3.13413 0.00034 0.00393 -0.00091 0.00302 -3.13110 D3 1.00653 -0.00023 0.00302 -0.00516 -0.00212 1.00441 D4 2.15248 0.00028 -0.00214 -0.00201 -0.00414 2.14834 D5 0.00858 0.00023 -0.00121 0.00079 -0.00041 0.00816 D6 -2.13395 -0.00035 -0.00212 -0.00345 -0.00555 -2.13951 D7 -0.00108 0.00006 -0.00050 0.00229 0.00179 0.00071 D8 3.14012 -0.00004 -0.00387 0.00455 0.00065 3.14078 D9 3.13930 0.00018 0.00508 0.00043 0.00554 -3.13835 D10 -0.00269 0.00009 0.00171 0.00269 0.00440 0.00172 D11 -3.10513 0.00043 -0.00274 0.00212 -0.00061 -3.10574 D12 0.94220 0.00043 -0.00135 -0.00032 -0.00164 0.94056 D13 -1.08446 0.00062 -0.00165 0.00408 0.00243 -1.08203 D14 -0.94433 -0.00001 -0.00286 0.00005 -0.00281 -0.94714 D15 3.10300 -0.00001 -0.00146 -0.00240 -0.00384 3.09916 D16 1.07634 0.00018 -0.00177 0.00200 0.00022 1.07656 D17 1.16670 0.00019 -0.00073 0.00043 -0.00030 1.16639 D18 -1.06916 0.00019 0.00067 -0.00201 -0.00133 -1.07049 D19 -3.09582 0.00038 0.00036 0.00238 0.00273 -3.09309 D20 -0.95221 -0.00053 -0.00291 0.00154 -0.00137 -0.95358 D21 -3.09244 -0.00002 -0.00259 0.00334 0.00076 -3.09168 D22 1.16060 -0.00007 -0.00278 0.00276 -0.00002 1.16058 D23 1.07891 -0.00074 -0.00137 -0.00244 -0.00382 1.07509 D24 -1.06132 -0.00023 -0.00104 -0.00064 -0.00169 -1.06301 D25 -3.09146 -0.00028 -0.00124 -0.00122 -0.00247 -3.09393 D26 -3.10297 -0.00057 -0.00203 -0.00269 -0.00473 -3.10771 D27 1.03998 -0.00006 -0.00171 -0.00089 -0.00260 1.03738 D28 -0.99016 -0.00011 -0.00190 -0.00147 -0.00338 -0.99354 D29 0.98911 -0.00023 -0.00201 0.00216 0.00015 0.98925 D30 -2.15213 -0.00015 0.00110 0.00009 0.00119 -2.15094 D31 3.13530 -0.00029 -0.00257 -0.00276 -0.00533 3.12997 D32 -0.00594 -0.00021 0.00054 -0.00483 -0.00429 -0.01023 D33 -1.00649 0.00028 -0.00211 0.00271 0.00059 -1.00590 D34 2.13546 0.00036 0.00100 0.00064 0.00163 2.13709 D35 -0.93146 -0.00089 0.00125 -0.00742 -0.00618 -0.93765 D36 3.11608 -0.00042 0.00360 -0.00931 -0.00573 3.11035 D37 1.08840 0.00002 0.00438 -0.00656 -0.00216 1.08624 D38 -3.09376 -0.00047 0.00121 -0.00411 -0.00291 -3.09667 D39 0.95379 0.00001 0.00356 -0.00600 -0.00246 0.95133 D40 -1.07390 0.00044 0.00435 -0.00325 0.00112 -1.07278 D41 1.07930 -0.00068 -0.00062 -0.00580 -0.00642 1.07288 D42 -1.15634 -0.00020 0.00172 -0.00769 -0.00597 -1.16231 D43 3.09916 0.00023 0.00251 -0.00494 -0.00240 3.09676 D44 3.09645 0.00003 0.00245 -0.00452 -0.00207 3.09438 D45 -1.15636 0.00009 0.00254 -0.00394 -0.00140 -1.15776 D46 0.95658 0.00054 0.00278 -0.00362 -0.00082 0.95575 D47 1.06359 0.00019 0.00076 0.00055 0.00130 1.06490 D48 3.09397 0.00024 0.00085 0.00112 0.00197 3.09594 D49 -1.07628 0.00070 0.00110 0.00145 0.00255 -1.07373 D50 -1.03733 0.00010 0.00130 0.00067 0.00198 -1.03535 D51 0.99304 0.00016 0.00139 0.00125 0.00265 0.99569 D52 3.10598 0.00061 0.00164 0.00158 0.00322 3.10920 D53 -0.00710 0.00025 -0.00012 0.00536 0.00524 -0.00186 D54 2.20516 0.00018 -0.00165 0.00640 0.00474 2.20990 D55 -2.10649 0.00071 -0.00273 0.00986 0.00711 -2.09939 D56 -2.22023 0.00006 0.00026 0.00392 0.00418 -2.21605 D57 -0.00796 -0.00001 -0.00126 0.00495 0.00367 -0.00429 D58 1.96357 0.00052 -0.00234 0.00841 0.00604 1.96961 D59 2.09518 -0.00028 0.00049 -0.00157 -0.00113 2.09405 D60 -1.97573 -0.00036 -0.00103 -0.00054 -0.00164 -1.97738 D61 -0.00420 0.00018 -0.00211 0.00292 0.00073 -0.00348 D62 1.81712 0.00063 -0.00433 0.00269 -0.00166 1.81546 D63 -2.35602 0.00043 -0.00373 0.00215 -0.00164 -2.35766 D64 -0.25685 0.00006 -0.00558 0.00535 -0.00028 -0.25713 D65 -1.80863 -0.00048 0.00944 -0.01120 -0.00186 -1.81049 D66 0.26195 0.00026 0.01182 -0.01070 0.00099 0.26294 D67 2.36168 -0.00001 0.00996 -0.00798 0.00189 2.36357 D68 -0.00317 0.00000 -0.00001 0.00191 0.00190 -0.00127 D69 2.13101 -0.00020 -0.00031 0.00105 0.00074 2.13174 D70 -2.10324 -0.00037 -0.00043 -0.00048 -0.00091 -2.10415 D71 -2.13651 0.00017 0.00032 0.00138 0.00170 -2.13481 D72 -0.00233 -0.00004 0.00001 0.00052 0.00053 -0.00180 D73 2.04660 -0.00021 -0.00010 -0.00101 -0.00111 2.04549 D74 2.09628 0.00043 0.00054 0.00389 0.00443 2.10071 D75 -2.05273 0.00022 0.00023 0.00303 0.00326 -2.04947 D76 -0.00380 0.00005 0.00012 0.00150 0.00162 -0.00217 D77 0.42365 0.00049 0.01240 -0.01033 0.00211 0.42576 D78 2.42603 -0.00035 0.00985 -0.01154 -0.00165 2.42438 D79 -1.65197 0.00088 0.01528 -0.00979 0.00544 -1.64654 D80 -0.42720 -0.00024 -0.01406 0.01319 -0.00096 -0.42817 D81 -2.42243 -0.00069 -0.01413 0.01072 -0.00344 -2.42587 D82 1.64417 0.00038 -0.01429 0.01359 -0.00075 1.64342 Item Value Threshold Converged? Maximum Force 0.007685 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.035140 0.001800 NO RMS Displacement 0.006137 0.001200 NO Predicted change in Energy=-1.628321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551016 1.111845 1.461027 2 6 0 0.945158 0.963853 1.278439 3 6 0 0.099123 3.426167 1.361803 4 6 0 -0.986616 2.380281 1.504450 5 1 0 -1.156204 0.223384 1.540206 6 1 0 -2.007672 2.703418 1.626579 7 6 0 1.368415 1.706091 -0.017534 8 1 0 2.450445 1.600773 -0.221990 9 6 0 0.863307 3.180743 0.033040 10 1 0 1.650624 3.938891 -0.137599 11 1 0 -0.305251 4.456261 1.391315 12 1 0 1.259391 -0.096880 1.237443 13 6 0 1.130051 3.181667 2.499667 14 1 0 1.971215 3.889086 2.413397 15 1 0 0.651969 3.388733 3.473342 16 6 0 1.632780 1.720551 2.449252 17 1 0 2.728911 1.687050 2.335548 18 1 0 1.405725 1.204395 3.398849 19 8 0 0.740251 1.137439 -1.187377 20 8 0 -0.001855 3.317959 -1.114609 21 6 0 -0.327125 2.006308 -1.611937 22 1 0 -0.290603 2.054443 -2.708286 23 1 0 -1.277538 1.667652 -1.176906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514522 0.000000 3 C 2.405954 2.604941 0.000000 4 C 1.341851 2.406055 1.514284 0.000000 5 H 1.077907 2.243332 3.444632 2.163849 0.000000 6 H 2.163876 3.444778 2.243002 1.077909 2.623552 7 C 2.494691 1.552292 2.544078 2.883945 3.316425 8 H 3.475682 2.218748 3.371821 3.924489 4.243872 9 C 2.884405 2.544075 1.552360 2.495596 3.885350 10 H 3.923648 3.369525 2.217712 3.475719 4.949576 11 H 3.354158 3.711224 1.107016 2.187864 4.320131 12 H 2.188282 1.107057 3.711273 3.354425 2.455470 13 C 2.861629 2.538560 1.554775 2.472439 3.859918 14 H 3.870624 3.301199 2.196559 3.442592 4.896997 15 H 3.268151 3.283840 2.183034 2.752903 4.126250 16 C 2.473070 1.554419 2.538459 2.861666 3.293373 17 H 3.442901 2.195966 3.299771 3.869940 4.227174 18 H 2.755459 2.183145 3.285275 3.270283 3.313671 19 O 2.946535 2.480397 3.485346 3.431131 3.445540 20 O 3.435465 3.487883 2.480831 2.951011 4.237565 21 C 3.208317 3.325611 3.322772 3.207281 3.715131 22 H 4.282462 4.313985 4.312672 4.282260 4.706562 23 H 2.792032 3.385916 3.381214 2.789649 3.079501 6 7 8 9 10 6 H 0.000000 7 C 3.885322 0.000000 8 H 4.950539 1.106202 0.000000 9 C 3.318090 1.559580 2.253963 0.000000 10 H 4.245214 2.253764 2.472575 1.106243 0.000000 11 H 2.454800 3.514178 4.283739 2.199406 2.535882 12 H 4.320509 2.199445 2.535859 3.514296 4.281501 13 C 3.291855 2.927532 3.413221 2.481008 2.792768 14 H 4.225687 3.322388 3.522967 2.719432 2.571544 15 H 3.309665 3.940913 4.481830 3.453057 3.786672 16 C 3.859496 2.480953 2.796150 2.926146 3.407807 17 H 4.896004 2.718143 2.574099 3.318604 3.514249 18 H 4.127867 3.453225 3.789331 3.940665 4.477043 19 O 4.233405 1.444469 2.017775 2.383202 3.127130 20 O 3.451822 2.383135 3.123983 1.443756 2.017620 21 C 3.714591 2.346723 3.132300 2.345714 3.133694 22 H 4.707500 3.180226 3.728382 3.180398 3.732015 23 H 3.076594 2.889063 3.848921 2.887322 3.848742 11 12 13 14 15 11 H 0.000000 12 H 4.816936 0.000000 13 C 2.216557 3.515509 0.000000 14 H 2.559030 4.216335 1.102471 0.000000 15 H 2.527988 4.185416 1.104302 1.764723 0.000000 16 C 3.515580 2.216067 1.546008 2.195078 2.189426 17 H 4.215002 2.558852 2.194805 2.330048 2.916160 18 H 4.187155 2.527134 2.189550 2.915212 2.311932 19 O 4.330971 2.769983 4.233805 4.695999 5.176720 20 O 2.769014 4.334053 3.789826 4.082404 4.634846 21 C 3.875857 3.880644 4.517755 5.003052 5.360018 22 H 4.751387 4.753888 5.514678 5.891806 6.393849 23 H 3.913750 3.921564 4.648216 5.327235 5.320707 16 17 18 19 20 16 C 0.000000 17 H 1.102521 0.000000 18 H 1.104403 1.764763 0.000000 19 O 3.789683 4.082627 4.634740 0.000000 20 O 4.233775 4.692603 5.178778 2.304492 0.000000 21 C 4.518422 5.002391 5.362258 1.440304 1.439987 22 H 5.514625 5.890051 6.395093 2.053465 2.054180 23 H 4.649921 5.328164 5.324663 2.086314 2.086806 21 22 23 21 C 0.000000 22 H 1.098013 0.000000 23 H 1.098738 1.862465 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598795 0.674197 1.468865 2 6 0 -0.725228 1.302711 0.096728 3 6 0 -0.723020 -1.302222 0.102503 4 6 0 -0.598173 -0.667651 1.471731 5 1 0 -0.517487 1.316906 2.330375 6 1 0 -0.517754 -1.306640 2.336088 7 6 0 0.426114 0.779031 -0.803150 8 1 0 0.405395 1.234297 -1.811112 9 6 0 0.426476 -0.780547 -0.801009 10 1 0 0.401644 -1.238273 -1.807808 11 1 0 -0.706388 -2.408077 0.150385 12 1 0 -0.710789 2.408845 0.139567 13 6 0 -2.040096 -0.775224 -0.533821 14 1 0 -2.156683 -1.170323 -1.556438 15 1 0 -2.900417 -1.156835 0.043850 16 6 0 -2.040626 0.770777 -0.538091 17 1 0 -2.155661 1.159715 -1.563297 18 1 0 -2.902519 1.155082 0.035630 19 8 0 1.721213 1.152221 -0.283597 20 8 0 1.722726 -1.152270 -0.285265 21 6 0 2.325290 -0.000274 0.333915 22 1 0 3.387627 0.001460 0.056301 23 1 0 2.109866 -0.000552 1.411328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0265971 1.1695083 1.0618417 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0393881825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\endo\endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002017 -0.001517 -0.000818 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114050180711 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020770 0.000605427 0.000103761 2 6 -0.000140300 0.000017030 0.000232038 3 6 0.000057523 -0.000062130 0.000418583 4 6 0.000284950 -0.000574457 0.000010767 5 1 -0.000246259 0.000061882 0.000117637 6 1 -0.000176198 -0.000227665 0.000047304 7 6 0.000055082 0.000350014 -0.000737666 8 1 -0.000021540 0.000261258 0.000104775 9 6 0.000554546 -0.000158536 -0.000357313 10 1 0.000154369 -0.000203597 -0.000027094 11 1 -0.000062959 0.000067747 -0.000043982 12 1 -0.000053336 -0.000083726 -0.000058005 13 6 -0.000340752 0.000097197 -0.000026726 14 1 0.000098040 0.000098410 0.000002630 15 1 -0.000000092 0.000012996 0.000113273 16 6 -0.000095702 -0.000205852 0.000101026 17 1 0.000155999 -0.000029875 0.000023136 18 1 -0.000006024 0.000006745 0.000054450 19 8 -0.000221832 0.000264975 0.000120549 20 8 -0.000238205 -0.000290201 -0.000102668 21 6 0.000289012 -0.000132960 -0.000147866 22 1 -0.000016215 0.000086201 -0.000133187 23 1 -0.000009339 0.000039116 0.000184575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737666 RMS 0.000216255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725738 RMS 0.000129430 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.56D-04 DEPred=-1.63D-04 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 4.0363D+00 1.1997D-01 Trust test= 9.55D-01 RLast= 4.00D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00444 0.00502 0.00681 0.00793 0.01070 Eigenvalues --- 0.01401 0.02089 0.02798 0.03300 0.03700 Eigenvalues --- 0.04102 0.04521 0.04671 0.04966 0.05053 Eigenvalues --- 0.05065 0.05147 0.05581 0.06839 0.06951 Eigenvalues --- 0.07677 0.07802 0.07916 0.07966 0.08154 Eigenvalues --- 0.08536 0.08812 0.09169 0.09598 0.10315 Eigenvalues --- 0.10528 0.11643 0.12294 0.14874 0.16000 Eigenvalues --- 0.16737 0.18424 0.20908 0.23770 0.25540 Eigenvalues --- 0.25924 0.27172 0.27310 0.27682 0.29400 Eigenvalues --- 0.29972 0.31115 0.31307 0.31461 0.31471 Eigenvalues --- 0.31542 0.31577 0.31581 0.31582 0.31582 Eigenvalues --- 0.31623 0.32252 0.33882 0.37216 0.37814 Eigenvalues --- 0.37978 0.45276 0.56736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.30285889D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96279 0.03721 Iteration 1 RMS(Cart)= 0.00157782 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86203 0.00005 -0.00002 0.00007 0.00005 2.86208 R2 2.53573 -0.00073 -0.00051 -0.00044 -0.00096 2.53477 R3 2.03695 0.00010 -0.00011 0.00069 0.00058 2.03753 R4 2.93341 0.00062 0.00016 0.00160 0.00176 2.93516 R5 2.09204 0.00007 -0.00001 0.00024 0.00024 2.09227 R6 2.93743 0.00007 -0.00003 0.00048 0.00045 2.93788 R7 2.86158 0.00018 -0.00002 0.00049 0.00047 2.86206 R8 2.93353 0.00063 0.00017 0.00148 0.00166 2.93519 R9 2.09196 0.00008 -0.00001 0.00031 0.00030 2.09225 R10 2.93810 -0.00008 -0.00004 0.00011 0.00007 2.93816 R11 2.03695 0.00010 -0.00011 0.00072 0.00061 2.03756 R12 2.09042 -0.00007 0.00000 -0.00015 -0.00015 2.09027 R13 2.94718 -0.00050 0.00007 -0.00183 -0.00176 2.94542 R14 2.72965 -0.00005 0.00021 -0.00083 -0.00062 2.72903 R15 2.09050 -0.00003 0.00007 -0.00019 -0.00013 2.09037 R16 2.72830 0.00019 0.00012 0.00023 0.00035 2.72865 R17 2.08337 0.00014 -0.00002 0.00043 0.00042 2.08378 R18 2.08683 0.00010 -0.00002 0.00032 0.00030 2.08713 R19 2.92153 0.00011 0.00000 0.00090 0.00090 2.92243 R20 2.08346 0.00015 -0.00002 0.00047 0.00046 2.08392 R21 2.08702 0.00004 -0.00001 0.00014 0.00012 2.08714 R22 2.72178 -0.00025 -0.00036 -0.00002 -0.00038 2.72140 R23 2.72118 -0.00020 0.00038 -0.00121 -0.00083 2.72035 R24 2.07494 0.00014 0.00003 0.00018 0.00020 2.07515 R25 2.07631 0.00007 0.00003 0.00004 0.00007 2.07638 A1 2.00090 0.00008 0.00004 -0.00001 0.00003 2.00093 A2 2.07483 0.00021 -0.00013 0.00209 0.00196 2.07679 A3 2.20746 -0.00029 0.00009 -0.00208 -0.00199 2.20547 A4 1.90000 0.00003 0.00008 0.00132 0.00141 1.90141 A5 1.95897 0.00002 -0.00002 -0.00051 -0.00053 1.95844 A6 1.87406 -0.00013 -0.00004 -0.00162 -0.00166 1.87240 A7 1.92819 -0.00005 0.00007 -0.00070 -0.00062 1.92757 A8 1.84986 0.00015 0.00003 0.00070 0.00073 1.85059 A9 1.94847 -0.00002 -0.00012 0.00087 0.00075 1.94922 A10 1.90117 -0.00001 0.00014 0.00051 0.00065 1.90182 A11 1.95872 0.00005 -0.00003 -0.00021 -0.00024 1.95848 A12 1.87325 -0.00011 -0.00004 -0.00110 -0.00114 1.87212 A13 1.92810 -0.00004 0.00010 -0.00086 -0.00076 1.92735 A14 1.84956 0.00016 -0.00003 0.00091 0.00089 1.85044 A15 1.94876 -0.00004 -0.00014 0.00080 0.00066 1.94942 A16 2.00103 0.00006 0.00006 -0.00011 -0.00005 2.00098 A17 2.20750 -0.00031 0.00009 -0.00219 -0.00210 2.20540 A18 2.07465 0.00025 -0.00015 0.00231 0.00215 2.07680 A19 1.95572 0.00009 0.00001 0.00003 0.00005 1.95577 A20 1.91424 -0.00005 -0.00008 0.00003 -0.00005 1.91420 A21 1.94909 -0.00003 0.00020 -0.00004 0.00017 1.94926 A22 1.99634 -0.00009 0.00001 -0.00217 -0.00216 1.99418 A23 1.81131 0.00006 -0.00020 0.00205 0.00185 1.81317 A24 1.83139 0.00002 0.00006 0.00021 0.00027 1.83166 A25 1.91418 -0.00003 -0.00008 0.00006 -0.00002 1.91416 A26 1.95415 0.00011 0.00004 0.00087 0.00091 1.95506 A27 1.95023 -0.00002 0.00017 -0.00032 -0.00015 1.95008 A28 1.99600 -0.00008 0.00004 -0.00167 -0.00164 1.99437 A29 1.83192 -0.00005 -0.00016 -0.00015 -0.00032 1.83160 A30 1.81186 0.00006 -0.00001 0.00119 0.00119 1.81304 A31 1.92595 0.00001 -0.00001 0.00003 0.00002 1.92597 A32 1.90576 0.00005 -0.00007 0.00065 0.00058 1.90634 A33 1.91811 -0.00006 -0.00006 -0.00016 -0.00022 1.91789 A34 1.85354 -0.00002 0.00002 -0.00015 -0.00013 1.85341 A35 1.93454 0.00002 0.00008 -0.00011 -0.00003 1.93451 A36 1.92489 0.00001 0.00005 -0.00025 -0.00020 1.92470 A37 1.91855 -0.00008 -0.00003 -0.00043 -0.00046 1.91809 A38 1.92552 0.00003 0.00001 0.00028 0.00029 1.92581 A39 1.90623 0.00004 -0.00008 0.00040 0.00032 1.90655 A40 1.93411 0.00003 0.00007 0.00019 0.00027 1.93438 A41 1.92496 0.00001 0.00001 -0.00033 -0.00032 1.92464 A42 1.85342 -0.00003 0.00001 -0.00009 -0.00009 1.85333 A43 1.90024 0.00011 0.00010 0.00001 0.00011 1.90035 A44 1.90004 0.00004 0.00010 0.00026 0.00037 1.90040 A45 1.85489 -0.00010 -0.00008 -0.00053 -0.00061 1.85428 A46 1.87142 0.00014 -0.00013 0.00154 0.00140 1.87283 A47 1.91600 -0.00003 -0.00004 -0.00068 -0.00072 1.91528 A48 1.87277 -0.00001 0.00021 -0.00029 -0.00008 1.87269 A49 1.91707 -0.00010 0.00016 -0.00132 -0.00116 1.91591 A50 2.02375 0.00009 -0.00012 0.00120 0.00108 2.02483 D1 -0.99093 0.00002 0.00003 0.00181 0.00184 -0.98909 D2 -3.13110 0.00004 -0.00011 0.00211 0.00199 -3.12911 D3 1.00441 0.00014 0.00008 0.00246 0.00253 1.00694 D4 2.14834 -0.00001 0.00015 0.00421 0.00436 2.15270 D5 0.00816 0.00001 0.00002 0.00450 0.00452 0.01268 D6 -2.13951 0.00012 0.00021 0.00485 0.00506 -2.13445 D7 0.00071 -0.00004 -0.00007 -0.00135 -0.00142 -0.00071 D8 3.14078 -0.00005 -0.00002 -0.00070 -0.00073 3.14005 D9 -3.13835 -0.00001 -0.00021 -0.00397 -0.00417 3.14067 D10 0.00172 -0.00002 -0.00016 -0.00331 -0.00348 -0.00176 D11 -3.10574 -0.00014 0.00002 -0.00396 -0.00394 -3.10968 D12 0.94056 -0.00005 0.00006 -0.00114 -0.00108 0.93949 D13 -1.08203 -0.00003 -0.00009 -0.00139 -0.00148 -1.08351 D14 -0.94714 -0.00012 0.00010 -0.00417 -0.00406 -0.95120 D15 3.09916 -0.00003 0.00014 -0.00134 -0.00120 3.09796 D16 1.07656 -0.00001 -0.00001 -0.00159 -0.00160 1.07496 D17 1.16639 -0.00008 0.00001 -0.00308 -0.00307 1.16333 D18 -1.07049 0.00001 0.00005 -0.00025 -0.00020 -1.07069 D19 -3.09309 0.00003 -0.00010 -0.00050 -0.00060 -3.09369 D20 -0.95358 -0.00005 0.00005 -0.00148 -0.00143 -0.95501 D21 -3.09168 -0.00005 -0.00003 -0.00162 -0.00165 -3.09333 D22 1.16058 -0.00006 0.00000 -0.00190 -0.00190 1.15868 D23 1.07509 0.00000 0.00014 -0.00038 -0.00024 1.07485 D24 -1.06301 0.00000 0.00006 -0.00052 -0.00046 -1.06347 D25 -3.09393 -0.00001 0.00009 -0.00080 -0.00071 -3.09464 D26 -3.10771 0.00003 0.00018 -0.00029 -0.00012 -3.10782 D27 1.03738 0.00002 0.00010 -0.00043 -0.00034 1.03704 D28 -0.99354 0.00001 0.00013 -0.00072 -0.00059 -0.99413 D29 0.98925 0.00000 -0.00001 0.00036 0.00035 0.98960 D30 -2.15094 0.00001 -0.00004 -0.00024 -0.00028 -2.15122 D31 3.12997 -0.00003 0.00020 -0.00051 -0.00031 3.12965 D32 -0.01023 -0.00002 0.00016 -0.00111 -0.00095 -0.01117 D33 -1.00590 -0.00013 -0.00002 -0.00040 -0.00042 -1.00632 D34 2.13709 -0.00011 -0.00006 -0.00099 -0.00105 2.13604 D35 -0.93765 0.00009 0.00023 0.00005 0.00028 -0.93737 D36 3.11035 0.00013 0.00021 0.00155 0.00176 3.11212 D37 1.08624 0.00000 0.00008 -0.00029 -0.00021 1.08603 D38 -3.09667 0.00006 0.00011 0.00053 0.00064 -3.09603 D39 0.95133 0.00010 0.00009 0.00203 0.00213 0.95346 D40 -1.07278 -0.00003 -0.00004 0.00019 0.00015 -1.07263 D41 1.07288 0.00004 0.00024 -0.00051 -0.00027 1.07260 D42 -1.16231 0.00008 0.00022 0.00099 0.00121 -1.16110 D43 3.09676 -0.00005 0.00009 -0.00085 -0.00076 3.09600 D44 3.09438 0.00002 0.00008 0.00064 0.00071 3.09509 D45 -1.15776 0.00003 0.00005 0.00085 0.00090 -1.15686 D46 0.95575 0.00003 0.00003 0.00086 0.00089 0.95664 D47 1.06490 0.00001 -0.00005 0.00012 0.00007 1.06497 D48 3.09594 0.00002 -0.00007 0.00033 0.00026 3.09620 D49 -1.07373 0.00002 -0.00009 0.00034 0.00025 -1.07349 D50 -1.03535 -0.00002 -0.00007 0.00013 0.00006 -1.03530 D51 0.99569 -0.00001 -0.00010 0.00035 0.00025 0.99593 D52 3.10920 -0.00001 -0.00012 0.00035 0.00023 3.10943 D53 -0.00186 -0.00001 -0.00020 0.00053 0.00034 -0.00152 D54 2.20990 0.00006 -0.00018 0.00044 0.00026 2.21016 D55 -2.09939 0.00006 -0.00026 0.00097 0.00070 -2.09868 D56 -2.21605 -0.00002 -0.00016 0.00216 0.00201 -2.21404 D57 -0.00429 0.00004 -0.00014 0.00207 0.00193 -0.00236 D58 1.96961 0.00005 -0.00022 0.00260 0.00237 1.97198 D59 2.09405 -0.00006 0.00004 0.00062 0.00067 2.09471 D60 -1.97738 0.00001 0.00006 0.00053 0.00059 -1.97678 D61 -0.00348 0.00001 -0.00003 0.00106 0.00103 -0.00245 D62 1.81546 -0.00006 0.00006 -0.00096 -0.00090 1.81455 D63 -2.35766 0.00007 0.00006 0.00031 0.00037 -2.35729 D64 -0.25713 0.00000 0.00001 -0.00111 -0.00110 -0.25823 D65 -1.81049 0.00004 0.00007 -0.00032 -0.00025 -1.81074 D66 0.26294 -0.00003 -0.00004 -0.00050 -0.00054 0.26240 D67 2.36357 -0.00011 -0.00007 -0.00191 -0.00198 2.36159 D68 -0.00127 -0.00001 -0.00007 0.00012 0.00004 -0.00122 D69 2.13174 -0.00001 -0.00003 0.00031 0.00028 2.13202 D70 -2.10415 -0.00002 0.00003 0.00011 0.00014 -2.10401 D71 -2.13481 0.00000 -0.00006 0.00025 0.00019 -2.13462 D72 -0.00180 0.00001 -0.00002 0.00044 0.00042 -0.00138 D73 2.04549 0.00000 0.00004 0.00024 0.00029 2.04578 D74 2.10071 0.00002 -0.00016 0.00066 0.00050 2.10121 D75 -2.04947 0.00002 -0.00012 0.00085 0.00073 -2.04874 D76 -0.00217 0.00001 -0.00006 0.00065 0.00059 -0.00158 D77 0.42576 -0.00005 -0.00008 0.00072 0.00064 0.42640 D78 2.42438 -0.00004 0.00006 0.00085 0.00091 2.42529 D79 -1.64654 0.00014 -0.00020 0.00295 0.00274 -1.64379 D80 -0.42817 0.00007 0.00004 0.00000 0.00004 -0.42813 D81 -2.42587 -0.00004 0.00013 -0.00137 -0.00124 -2.42712 D82 1.64342 -0.00008 0.00003 -0.00181 -0.00178 1.64164 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.011648 0.001800 NO RMS Displacement 0.001578 0.001200 NO Predicted change in Energy=-6.765399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550862 1.112208 1.462522 2 6 0 0.945038 0.964118 1.277567 3 6 0 0.099487 3.426139 1.361363 4 6 0 -0.986367 2.380168 1.505174 5 1 0 -1.157448 0.224756 1.546370 6 1 0 -2.008300 2.701265 1.628166 7 6 0 1.368765 1.706980 -0.019009 8 1 0 2.451277 1.604171 -0.221752 9 6 0 0.863900 3.180725 0.031707 10 1 0 1.652349 3.937556 -0.139116 11 1 0 -0.305233 4.456292 1.389987 12 1 0 1.258520 -0.096918 1.235329 13 6 0 1.129561 3.181491 2.500015 14 1 0 1.971039 3.888959 2.414395 15 1 0 0.651190 3.388270 3.473790 16 6 0 1.632323 1.719886 2.449494 17 1 0 2.728793 1.686001 2.336826 18 1 0 1.404244 1.203683 3.398896 19 8 0 0.741486 1.138426 -1.188971 20 8 0 -0.001874 3.317408 -1.115776 21 6 0 -0.326649 2.006171 -1.613241 22 1 0 -0.291792 2.055075 -2.709718 23 1 0 -1.275961 1.667282 -1.175898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514549 0.000000 3 C 2.405715 2.604520 0.000000 4 C 1.341345 2.405687 1.514534 0.000000 5 H 1.078215 2.244852 3.444265 2.162583 0.000000 6 H 2.162560 3.444243 2.244859 1.078229 2.619873 7 C 2.496729 1.553221 2.544012 2.884954 3.321016 8 H 3.477304 2.219545 3.369975 3.924517 4.248757 9 C 2.885749 2.544032 1.553236 2.497095 3.888162 10 H 3.924535 3.368770 2.219091 3.477350 4.951838 11 H 3.353877 3.710942 1.107173 2.188036 4.319331 12 H 2.188028 1.107182 3.710953 3.353847 2.457056 13 C 2.860445 2.538733 1.554810 2.471635 3.857736 14 H 3.869934 3.301477 2.196767 3.442293 4.895639 15 H 3.266586 3.284243 2.183611 2.751965 4.122371 16 C 2.471778 1.554657 2.538684 2.860988 3.291485 17 H 3.442352 2.196571 3.300433 3.869875 4.226456 18 H 2.753243 2.183643 3.285307 3.268841 3.309443 19 O 2.949791 2.481054 3.485685 3.433048 3.452946 20 O 3.436847 3.487508 2.481595 2.952460 4.241093 21 C 3.210882 3.325633 3.323577 3.209301 3.721130 22 H 4.285290 4.314903 4.313539 4.284091 4.713143 23 H 2.791977 3.383308 3.379811 2.789304 3.083127 6 7 8 9 10 6 H 0.000000 7 C 3.886690 0.000000 8 H 4.951125 1.106122 0.000000 9 C 3.320858 1.558648 2.251561 0.000000 10 H 4.248771 2.251736 2.467752 1.106176 0.000000 11 H 2.457089 3.513723 4.281430 2.199743 2.537591 12 H 4.319290 2.199901 2.537608 3.513883 4.280325 13 C 3.291946 2.928631 3.412167 2.482563 2.794629 14 H 4.226572 3.323435 3.521385 2.721131 2.573780 15 H 3.309259 3.942244 4.481110 3.454889 3.789080 16 C 3.858993 2.482566 2.796360 2.927494 3.408719 17 H 4.896225 2.720307 2.574884 3.320482 3.515469 18 H 4.125978 3.454944 3.790218 3.941906 4.478074 19 O 4.235570 1.444142 2.018865 2.382441 3.125219 20 O 3.454648 2.382232 3.122885 1.443941 2.018638 21 C 3.717234 2.346384 3.132845 2.345812 3.133644 22 H 4.709692 3.180965 3.730646 3.180900 3.732481 23 H 3.077047 2.886961 3.847945 2.885797 3.847604 11 12 13 14 15 11 H 0.000000 12 H 4.816737 0.000000 13 C 2.217185 3.516251 0.000000 14 H 2.559822 4.217238 1.102691 0.000000 15 H 2.529357 4.186417 1.104461 1.764938 0.000000 16 C 3.516332 2.216913 1.546483 2.195641 2.189819 17 H 4.216198 2.560038 2.195601 2.330930 2.916649 18 H 4.187778 2.528600 2.189785 2.915683 2.311951 19 O 4.330691 2.769591 4.234777 4.696965 5.177962 20 O 2.769103 4.332887 3.791116 4.084258 4.636338 21 C 3.875942 3.879445 4.518937 5.004609 5.361366 22 H 4.751169 4.753729 5.516374 5.894071 6.395498 23 H 3.912116 3.917909 4.646687 5.326261 5.319333 16 17 18 19 20 16 C 0.000000 17 H 1.102764 0.000000 18 H 1.104468 1.764952 0.000000 19 O 3.790794 4.084173 4.635950 0.000000 20 O 4.234835 4.694517 5.179504 2.303455 0.000000 21 C 4.519441 5.004125 5.362974 1.440104 1.439546 22 H 5.516525 5.893026 6.396606 2.054405 2.053824 23 H 4.648048 5.327066 5.322326 2.085654 2.085624 21 22 23 21 C 0.000000 22 H 1.098121 0.000000 23 H 1.098776 1.863216 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602069 0.673111 1.468934 2 6 0 -0.724894 1.302341 0.096767 3 6 0 -0.723013 -1.302175 0.101060 4 6 0 -0.600600 -0.668231 1.471076 5 1 0 -0.525924 1.313864 2.332754 6 1 0 -0.521528 -1.306002 2.336856 7 6 0 0.427795 0.778747 -0.803043 8 1 0 0.406116 1.232211 -1.811708 9 6 0 0.428113 -0.779900 -0.801535 10 1 0 0.404247 -1.235538 -1.809230 11 1 0 -0.705409 -2.408189 0.148555 12 1 0 -0.709193 2.408540 0.140673 13 6 0 -2.040123 -0.775134 -0.535245 14 1 0 -2.156429 -1.169728 -1.558326 15 1 0 -2.900982 -1.156902 0.041825 16 6 0 -2.040645 0.771345 -0.538685 17 1 0 -2.155821 1.161196 -1.563790 18 1 0 -2.902696 1.155039 0.035333 19 8 0 1.722312 1.151983 -0.282980 20 8 0 1.723891 -1.151471 -0.283985 21 6 0 2.325811 0.000051 0.335678 22 1 0 3.388847 0.000729 0.060320 23 1 0 2.106903 -0.000248 1.412427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269899 1.1686522 1.0614233 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0078474487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\endo\endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000196 0.000433 -0.000031 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056677212 A.U. after 9 cycles NFock= 8 Conv=0.75D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116484 -0.000005036 0.000003660 2 6 -0.000041363 -0.000021231 0.000123365 3 6 -0.000026492 -0.000023766 0.000127866 4 6 0.000064017 0.000081306 -0.000078810 5 1 -0.000008874 0.000038479 -0.000029582 6 1 0.000032940 -0.000032297 0.000040997 7 6 0.000012864 -0.000026001 -0.000030909 8 1 -0.000023533 0.000003260 0.000030365 9 6 0.000107829 0.000052253 0.000079097 10 1 -0.000009997 -0.000038157 -0.000010957 11 1 0.000009245 -0.000023225 -0.000010481 12 1 -0.000009157 0.000024472 -0.000033660 13 6 -0.000132947 0.000004369 -0.000150915 14 1 0.000007312 0.000002501 0.000000890 15 1 0.000012919 -0.000002743 -0.000009397 16 6 -0.000040260 -0.000033851 -0.000078279 17 1 -0.000011653 0.000001646 0.000010388 18 1 0.000001541 0.000008196 -0.000018133 19 8 -0.000005233 -0.000086557 -0.000028418 20 8 -0.000096735 0.000284740 0.000055701 21 6 0.000123196 -0.000161816 -0.000014029 22 1 0.000020907 -0.000007442 -0.000038835 23 1 -0.000103009 -0.000039099 0.000060076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284740 RMS 0.000067179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222684 RMS 0.000036426 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -6.50D-06 DEPred=-6.77D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 4.0363D+00 5.0436D-02 Trust test= 9.60D-01 RLast= 1.68D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00459 0.00496 0.00658 0.00783 0.01066 Eigenvalues --- 0.01384 0.02090 0.02807 0.03298 0.03684 Eigenvalues --- 0.04112 0.04523 0.04672 0.04957 0.05057 Eigenvalues --- 0.05061 0.05158 0.05547 0.06642 0.06948 Eigenvalues --- 0.07676 0.07812 0.07931 0.07963 0.08289 Eigenvalues --- 0.08494 0.08549 0.09206 0.09585 0.10311 Eigenvalues --- 0.10518 0.11647 0.12340 0.14548 0.16001 Eigenvalues --- 0.16754 0.18424 0.20674 0.24010 0.25557 Eigenvalues --- 0.25958 0.27174 0.27295 0.27646 0.29188 Eigenvalues --- 0.29581 0.31242 0.31456 0.31461 0.31520 Eigenvalues --- 0.31556 0.31575 0.31582 0.31582 0.31614 Eigenvalues --- 0.31625 0.32539 0.36190 0.37377 0.37767 Eigenvalues --- 0.38947 0.45991 0.56347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-4.19208330D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96014 0.03822 0.00164 Iteration 1 RMS(Cart)= 0.00081660 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86208 -0.00010 0.00000 -0.00029 -0.00029 2.86179 R2 2.53477 0.00000 0.00002 -0.00002 0.00000 2.53477 R3 2.03753 -0.00003 -0.00003 0.00000 -0.00003 2.03750 R4 2.93516 -0.00004 -0.00006 0.00012 0.00005 2.93522 R5 2.09227 -0.00002 -0.00001 -0.00004 -0.00005 2.09222 R6 2.93788 -0.00011 -0.00002 -0.00029 -0.00031 2.93757 R7 2.86206 -0.00011 -0.00002 -0.00027 -0.00029 2.86176 R8 2.93519 -0.00004 -0.00006 0.00015 0.00009 2.93528 R9 2.09225 -0.00003 -0.00001 -0.00004 -0.00005 2.09221 R10 2.93816 -0.00017 0.00000 -0.00056 -0.00057 2.93760 R11 2.03756 -0.00004 -0.00003 -0.00002 -0.00005 2.03751 R12 2.09027 -0.00003 0.00001 -0.00013 -0.00012 2.09015 R13 2.94542 0.00007 0.00007 -0.00002 0.00006 2.94547 R14 2.72903 0.00000 0.00003 -0.00010 -0.00007 2.72897 R15 2.09037 -0.00003 0.00001 -0.00014 -0.00013 2.09024 R16 2.72865 0.00004 -0.00001 0.00017 0.00016 2.72881 R17 2.08378 0.00001 -0.00002 0.00009 0.00007 2.08386 R18 2.08713 -0.00001 -0.00001 0.00001 0.00000 2.08713 R19 2.92243 0.00001 -0.00004 0.00014 0.00010 2.92253 R20 2.08392 -0.00001 -0.00002 0.00004 0.00002 2.08394 R21 2.08714 -0.00002 -0.00001 -0.00003 -0.00004 2.08711 R22 2.72140 -0.00002 0.00000 -0.00026 -0.00026 2.72114 R23 2.72035 0.00022 0.00005 0.00058 0.00063 2.72097 R24 2.07515 0.00004 -0.00001 0.00017 0.00016 2.07531 R25 2.07638 0.00012 0.00000 0.00035 0.00035 2.07674 A1 2.00093 0.00002 0.00000 0.00014 0.00014 2.00107 A2 2.07679 0.00002 -0.00008 0.00028 0.00020 2.07698 A3 2.20547 -0.00004 0.00008 -0.00042 -0.00034 2.20513 A4 1.90141 -0.00001 -0.00005 -0.00008 -0.00013 1.90128 A5 1.95844 0.00002 0.00002 0.00004 0.00006 1.95851 A6 1.87240 -0.00001 0.00006 -0.00015 -0.00008 1.87231 A7 1.92757 -0.00002 0.00003 -0.00018 -0.00016 1.92741 A8 1.85059 0.00000 -0.00003 -0.00005 -0.00008 1.85051 A9 1.94922 0.00002 -0.00004 0.00041 0.00037 1.94960 A10 1.90182 -0.00001 -0.00002 -0.00020 -0.00022 1.90160 A11 1.95848 0.00001 0.00001 0.00006 0.00007 1.95855 A12 1.87212 -0.00001 0.00004 -0.00012 -0.00008 1.87204 A13 1.92735 0.00000 0.00003 0.00000 0.00004 1.92738 A14 1.85044 0.00000 -0.00004 0.00006 0.00002 1.85046 A15 1.94942 0.00001 -0.00003 0.00019 0.00015 1.94958 A16 2.00098 0.00001 0.00000 0.00009 0.00010 2.00108 A17 2.20540 -0.00003 0.00009 -0.00040 -0.00031 2.20509 A18 2.07680 0.00002 -0.00009 0.00031 0.00021 2.07701 A19 1.95577 0.00001 0.00000 0.00003 0.00003 1.95580 A20 1.91420 -0.00001 0.00000 0.00004 0.00004 1.91424 A21 1.94926 -0.00006 0.00000 -0.00032 -0.00032 1.94894 A22 1.99418 -0.00001 0.00009 -0.00031 -0.00022 1.99395 A23 1.81317 0.00001 -0.00008 0.00034 0.00025 1.81342 A24 1.83166 0.00006 -0.00001 0.00022 0.00021 1.83187 A25 1.91416 0.00000 0.00000 0.00006 0.00005 1.91422 A26 1.95506 0.00003 -0.00003 0.00043 0.00039 1.95546 A27 1.95008 -0.00005 0.00001 -0.00062 -0.00061 1.94948 A28 1.99437 -0.00001 0.00007 -0.00033 -0.00026 1.99410 A29 1.83160 0.00003 0.00001 0.00010 0.00011 1.83171 A30 1.81304 0.00001 -0.00005 0.00031 0.00027 1.81331 A31 1.92597 -0.00001 0.00000 0.00003 0.00003 1.92600 A32 1.90634 -0.00001 -0.00003 0.00005 0.00002 1.90636 A33 1.91789 0.00003 0.00001 0.00018 0.00018 1.91808 A34 1.85341 0.00000 0.00001 -0.00011 -0.00010 1.85331 A35 1.93451 -0.00001 0.00000 -0.00004 -0.00004 1.93447 A36 1.92470 -0.00002 0.00001 -0.00012 -0.00011 1.92459 A37 1.91809 0.00000 0.00002 0.00001 0.00003 1.91812 A38 1.92581 0.00000 -0.00001 0.00007 0.00006 1.92587 A39 1.90655 0.00000 -0.00002 0.00003 0.00001 1.90656 A40 1.93438 0.00000 -0.00001 0.00000 -0.00001 1.93437 A41 1.92464 0.00000 0.00001 -0.00003 -0.00002 1.92462 A42 1.85333 0.00000 0.00000 -0.00007 -0.00007 1.85326 A43 1.90035 -0.00005 0.00000 -0.00029 -0.00029 1.90006 A44 1.90040 -0.00011 -0.00001 -0.00034 -0.00035 1.90006 A45 1.85428 0.00008 0.00002 0.00036 0.00038 1.85466 A46 1.87283 -0.00003 -0.00006 0.00007 0.00001 1.87283 A47 1.91528 -0.00002 0.00003 -0.00013 -0.00010 1.91518 A48 1.87269 -0.00001 0.00001 -0.00009 -0.00008 1.87261 A49 1.91591 -0.00002 0.00005 -0.00041 -0.00036 1.91556 A50 2.02483 0.00001 -0.00005 0.00023 0.00019 2.02501 D1 -0.98909 -0.00002 -0.00007 -0.00026 -0.00033 -0.98942 D2 -3.12911 0.00000 -0.00008 0.00000 -0.00008 -3.12919 D3 1.00694 -0.00003 -0.00010 -0.00044 -0.00053 1.00641 D4 2.15270 -0.00001 -0.00017 -0.00156 -0.00173 2.15097 D5 0.01268 0.00001 -0.00018 -0.00130 -0.00148 0.01120 D6 -2.13445 -0.00002 -0.00019 -0.00174 -0.00193 -2.13638 D7 -0.00071 0.00000 0.00005 0.00059 0.00064 -0.00007 D8 3.14005 0.00002 0.00003 0.00278 0.00281 -3.14033 D9 3.14067 0.00000 0.00016 0.00200 0.00216 -3.14036 D10 -0.00176 0.00002 0.00013 0.00420 0.00433 0.00257 D11 -3.10968 -0.00001 0.00016 -0.00095 -0.00079 -3.11047 D12 0.93949 0.00000 0.00005 -0.00060 -0.00055 0.93893 D13 -1.08351 -0.00003 0.00006 -0.00071 -0.00065 -1.08417 D14 -0.95120 -0.00001 0.00017 -0.00106 -0.00090 -0.95210 D15 3.09796 0.00000 0.00005 -0.00072 -0.00066 3.09730 D16 1.07496 -0.00003 0.00006 -0.00083 -0.00076 1.07420 D17 1.16333 0.00001 0.00012 -0.00071 -0.00059 1.16274 D18 -1.07069 0.00002 0.00001 -0.00036 -0.00035 -1.07104 D19 -3.09369 -0.00001 0.00002 -0.00047 -0.00045 -3.09414 D20 -0.95501 0.00002 0.00006 -0.00021 -0.00015 -0.95516 D21 -3.09333 0.00002 0.00006 -0.00026 -0.00020 -3.09352 D22 1.15868 0.00002 0.00008 -0.00023 -0.00015 1.15853 D23 1.07485 0.00000 0.00002 -0.00039 -0.00038 1.07447 D24 -1.06347 0.00000 0.00002 -0.00044 -0.00042 -1.06389 D25 -3.09464 0.00000 0.00003 -0.00041 -0.00038 -3.09502 D26 -3.10782 0.00000 0.00001 -0.00042 -0.00041 -3.10823 D27 1.03704 -0.00001 0.00002 -0.00047 -0.00045 1.03659 D28 -0.99413 -0.00001 0.00003 -0.00044 -0.00041 -0.99454 D29 0.98960 0.00000 -0.00001 -0.00034 -0.00036 0.98925 D30 -2.15122 -0.00002 0.00001 -0.00236 -0.00235 -2.15357 D31 3.12965 0.00000 0.00002 -0.00044 -0.00042 3.12924 D32 -0.01117 -0.00001 0.00004 -0.00246 -0.00241 -0.01359 D33 -1.00632 0.00002 0.00002 -0.00025 -0.00023 -1.00655 D34 2.13604 0.00000 0.00004 -0.00227 -0.00223 2.13381 D35 -0.93737 0.00001 0.00000 -0.00043 -0.00043 -0.93780 D36 3.11212 0.00001 -0.00006 -0.00036 -0.00043 3.11169 D37 1.08603 0.00001 0.00001 -0.00063 -0.00062 1.08540 D38 -3.09603 0.00000 -0.00002 -0.00037 -0.00039 -3.09642 D39 0.95346 0.00000 -0.00008 -0.00031 -0.00039 0.95307 D40 -1.07263 0.00000 -0.00001 -0.00058 -0.00059 -1.07322 D41 1.07260 -0.00001 0.00002 -0.00063 -0.00061 1.07199 D42 -1.16110 -0.00001 -0.00004 -0.00057 -0.00061 -1.16171 D43 3.09600 0.00000 0.00003 -0.00084 -0.00081 3.09519 D44 3.09509 -0.00001 -0.00003 -0.00035 -0.00037 3.09472 D45 -1.15686 -0.00002 -0.00003 -0.00043 -0.00047 -1.15733 D46 0.95664 -0.00002 -0.00003 -0.00044 -0.00047 0.95617 D47 1.06497 0.00001 0.00000 -0.00009 -0.00010 1.06487 D48 3.09620 0.00000 -0.00001 -0.00017 -0.00019 3.09601 D49 -1.07349 0.00000 -0.00001 -0.00018 -0.00019 -1.07368 D50 -1.03530 0.00000 -0.00001 -0.00024 -0.00024 -1.03554 D51 0.99593 0.00000 -0.00001 -0.00032 -0.00033 0.99560 D52 3.10943 -0.00001 -0.00001 -0.00032 -0.00034 3.10910 D53 -0.00152 -0.00001 -0.00002 0.00078 0.00076 -0.00077 D54 2.21016 0.00002 -0.00002 0.00115 0.00113 2.21129 D55 -2.09868 0.00004 -0.00004 0.00142 0.00138 -2.09730 D56 -2.21404 -0.00001 -0.00009 0.00094 0.00085 -2.21319 D57 -0.00236 0.00001 -0.00008 0.00130 0.00122 -0.00113 D58 1.97198 0.00004 -0.00010 0.00158 0.00148 1.97346 D59 2.09471 -0.00005 -0.00002 0.00055 0.00053 2.09524 D60 -1.97678 -0.00002 -0.00002 0.00092 0.00090 -1.97589 D61 -0.00245 0.00000 -0.00004 0.00119 0.00115 -0.00129 D62 1.81455 -0.00002 0.00004 -0.00092 -0.00088 1.81367 D63 -2.35729 -0.00002 -0.00001 -0.00084 -0.00085 -2.35814 D64 -0.25823 0.00000 0.00004 -0.00094 -0.00090 -0.25913 D65 -1.81074 -0.00001 0.00001 -0.00093 -0.00092 -1.81166 D66 0.26240 -0.00002 0.00002 -0.00113 -0.00111 0.26129 D67 2.36159 -0.00002 0.00008 -0.00131 -0.00124 2.36035 D68 -0.00122 0.00000 0.00000 0.00055 0.00054 -0.00068 D69 2.13202 0.00001 -0.00001 0.00064 0.00063 2.13265 D70 -2.10401 0.00001 0.00000 0.00053 0.00052 -2.10349 D71 -2.13462 -0.00001 -0.00001 0.00042 0.00041 -2.13421 D72 -0.00138 0.00000 -0.00002 0.00051 0.00049 -0.00088 D73 2.04578 0.00000 -0.00001 0.00040 0.00039 2.04617 D74 2.10121 0.00000 -0.00003 0.00064 0.00062 2.10182 D75 -2.04874 0.00001 -0.00003 0.00074 0.00070 -2.04803 D76 -0.00158 0.00001 -0.00003 0.00063 0.00060 -0.00098 D77 0.42640 0.00001 -0.00003 0.00035 0.00032 0.42672 D78 2.42529 0.00002 -0.00003 0.00045 0.00041 2.42570 D79 -1.64379 -0.00001 -0.00012 0.00070 0.00058 -1.64321 D80 -0.42813 0.00000 0.00000 0.00049 0.00049 -0.42764 D81 -2.42712 0.00001 0.00006 0.00029 0.00034 -2.42678 D82 1.64164 0.00001 0.00007 0.00033 0.00040 1.64204 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005181 0.001800 NO RMS Displacement 0.000817 0.001200 YES Predicted change in Energy=-6.139748D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550797 1.112623 1.461814 2 6 0 0.944969 0.964199 1.277314 3 6 0 0.099653 3.426497 1.361456 4 6 0 -0.986105 2.380629 1.505095 5 1 0 -1.158012 0.225432 1.543628 6 1 0 -2.007802 2.701513 1.630361 7 6 0 1.369126 1.707368 -0.018980 8 1 0 2.451738 1.605098 -0.221112 9 6 0 0.863868 3.181013 0.031643 10 1 0 1.652154 3.937761 -0.139854 11 1 0 -0.304976 4.456656 1.390183 12 1 0 1.258210 -0.096862 1.234628 13 6 0 1.129570 3.181487 2.499762 14 1 0 1.971327 3.888679 2.414102 15 1 0 0.651428 3.388475 3.473606 16 6 0 1.631897 1.719670 2.449425 17 1 0 2.728423 1.685442 2.337321 18 1 0 1.403246 1.203552 3.398714 19 8 0 0.742458 1.138437 -1.189043 20 8 0 -0.002963 3.317204 -1.115205 21 6 0 -0.326449 2.005300 -1.612710 22 1 0 -0.292092 2.054386 -2.709279 23 1 0 -1.275386 1.665554 -1.174751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514393 0.000000 3 C 2.405654 2.604718 0.000000 4 C 1.341345 2.405661 1.514379 0.000000 5 H 1.078198 2.244822 3.444086 2.162385 0.000000 6 H 2.162370 3.444091 2.244834 1.078204 2.619283 7 C 2.496513 1.553250 2.544125 2.884995 3.320286 8 H 3.477066 2.219546 3.369618 3.924284 4.248303 9 C 2.885291 2.544118 1.553284 2.496813 3.887101 10 H 3.924250 3.369057 2.219365 3.477201 4.951013 11 H 3.353821 3.711113 1.107148 2.187929 4.319082 12 H 2.187915 1.107155 3.711119 3.353813 2.457129 13 C 2.860275 2.538666 1.554510 2.471199 3.858172 14 H 3.869684 3.301255 2.196552 3.441935 4.895903 15 H 3.266827 3.284354 2.183364 2.751783 4.123558 16 C 2.471444 1.554494 2.538642 2.860517 3.291930 17 H 3.442081 2.196477 3.300609 3.869574 4.226813 18 H 2.752841 2.183494 3.285005 3.268073 3.310302 19 O 2.949613 2.480784 3.486182 3.433562 3.451501 20 O 3.435306 3.487027 2.481194 2.951222 4.238229 21 C 3.209346 3.324550 3.323707 3.208851 3.717781 22 H 4.283908 4.314134 4.313588 4.283577 4.709789 23 H 2.789667 3.381494 3.379941 2.788654 3.078525 6 7 8 9 10 6 H 0.000000 7 C 3.887453 0.000000 8 H 4.951523 1.106059 0.000000 9 C 3.321492 1.558678 2.251383 0.000000 10 H 4.249382 2.251526 2.467236 1.106108 0.000000 11 H 2.457200 3.513821 4.281019 2.199794 2.537838 12 H 4.319067 2.199791 2.537785 3.513850 4.280488 13 C 3.290796 2.928221 3.411200 2.482380 2.795106 14 H 4.225764 3.322747 3.519928 2.720913 2.574290 15 H 3.307715 3.942000 4.480233 3.454748 3.789493 16 C 3.857757 2.482382 2.795896 2.927637 3.409501 17 H 4.895306 2.720353 2.574604 3.321061 3.516772 18 H 4.123858 3.454797 3.789949 3.941883 4.478762 19 O 4.237473 1.444107 2.018985 2.382631 3.124830 20 O 3.454937 2.382417 3.123502 1.444023 2.018865 21 C 3.718760 2.345999 3.132894 2.345858 3.133462 22 H 4.711148 3.180846 3.731145 3.180910 3.732177 23 H 3.078685 2.886347 3.847667 2.885898 3.847653 11 12 13 14 15 11 H 0.000000 12 H 4.816874 0.000000 13 C 2.217012 3.516346 0.000000 14 H 2.559797 4.217135 1.102729 0.000000 15 H 2.529105 4.186738 1.104461 1.764904 0.000000 16 C 3.516327 2.217016 1.546536 2.195691 2.189788 17 H 4.216421 2.560090 2.195648 2.330953 2.916397 18 H 4.187469 2.528908 2.189803 2.915833 2.311866 19 O 4.331293 2.768781 4.234524 4.696446 5.177958 20 O 2.768850 4.332219 3.790652 4.084166 4.635784 21 C 3.876465 3.877830 4.518389 5.004209 5.360973 22 H 4.751490 4.752443 5.515940 5.893788 6.395162 23 H 3.912906 3.915397 4.645850 5.325721 5.318674 16 17 18 19 20 16 C 0.000000 17 H 1.102773 0.000000 18 H 1.104449 1.764898 0.000000 19 O 3.790433 4.083934 4.635557 0.000000 20 O 4.234556 4.695003 5.178842 2.303938 0.000000 21 C 4.518589 5.003728 5.361810 1.439967 1.439878 22 H 5.515976 5.893030 6.395754 2.054355 2.054113 23 H 4.646491 5.325931 5.320254 2.085606 2.085798 21 22 23 21 C 0.000000 22 H 1.098205 0.000000 23 H 1.098962 1.863554 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601070 0.671911 1.469167 2 6 0 -0.724191 1.302449 0.097799 3 6 0 -0.723578 -1.302267 0.099940 4 6 0 -0.600706 -0.669433 1.470256 5 1 0 -0.522538 1.311618 2.333527 6 1 0 -0.524047 -1.307663 2.335882 7 6 0 0.427879 0.778973 -0.802920 8 1 0 0.405639 1.232691 -1.811389 9 6 0 0.427853 -0.779705 -0.802183 10 1 0 0.404455 -1.234545 -1.810175 11 1 0 -0.706459 -2.408301 0.146555 12 1 0 -0.707629 2.408571 0.142656 13 6 0 -2.040175 -0.774015 -0.535689 14 1 0 -2.156696 -1.167464 -1.559228 15 1 0 -2.901240 -1.156046 0.040900 16 6 0 -2.040262 0.772520 -0.537482 17 1 0 -2.155934 1.163488 -1.562115 18 1 0 -2.901917 1.155817 0.037360 19 8 0 1.722546 1.151952 -0.283142 20 8 0 1.723161 -1.151986 -0.283738 21 6 0 2.325310 -0.000072 0.335746 22 1 0 3.388512 0.000122 0.060692 23 1 0 2.105834 -0.000179 1.412569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269763 1.1689775 1.0615918 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0216617677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\endo\endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000326 -0.000038 0.000153 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057164239 A.U. after 9 cycles NFock= 8 Conv=0.37D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002166 -0.000034086 -0.000085898 2 6 -0.000007147 -0.000010750 0.000030812 3 6 -0.000006601 0.000004437 0.000025324 4 6 -0.000011298 0.000030034 0.000082445 5 1 0.000005392 0.000010148 0.000046383 6 1 0.000003406 -0.000007543 -0.000054678 7 6 0.000021602 -0.000027782 0.000001649 8 1 -0.000000350 -0.000016628 0.000010860 9 6 0.000024095 0.000036791 0.000029264 10 1 -0.000015056 -0.000008280 -0.000000776 11 1 0.000005802 -0.000003324 -0.000017352 12 1 0.000004952 0.000010564 -0.000011825 13 6 -0.000009941 0.000006266 -0.000017717 14 1 0.000007314 -0.000008199 0.000004141 15 1 0.000014611 -0.000001277 0.000006800 16 6 0.000015637 -0.000003885 -0.000021348 17 1 -0.000011402 0.000006445 0.000010434 18 1 -0.000000595 0.000005693 -0.000001086 19 8 0.000022494 -0.000005393 -0.000021382 20 8 -0.000036186 0.000048012 0.000009012 21 6 0.000002380 -0.000023464 -0.000044204 22 1 0.000011229 -0.000005506 0.000014095 23 1 -0.000038173 -0.000002273 0.000005048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085898 RMS 0.000024017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041803 RMS 0.000009892 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -4.87D-07 DEPred=-6.14D-07 R= 7.93D-01 Trust test= 7.93D-01 RLast= 9.50D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00423 0.00637 0.00707 0.00828 0.01080 Eigenvalues --- 0.01373 0.02089 0.02799 0.03257 0.03613 Eigenvalues --- 0.04109 0.04518 0.04678 0.04879 0.05041 Eigenvalues --- 0.05084 0.05148 0.05513 0.06756 0.06952 Eigenvalues --- 0.07681 0.07757 0.07892 0.07964 0.08189 Eigenvalues --- 0.08527 0.08814 0.09198 0.09553 0.10331 Eigenvalues --- 0.10510 0.11660 0.12345 0.14237 0.16002 Eigenvalues --- 0.16755 0.18409 0.20553 0.23768 0.25583 Eigenvalues --- 0.25965 0.27186 0.27330 0.27602 0.28954 Eigenvalues --- 0.29514 0.31210 0.31449 0.31462 0.31512 Eigenvalues --- 0.31561 0.31573 0.31582 0.31586 0.31598 Eigenvalues --- 0.31676 0.32590 0.36112 0.37201 0.37537 Eigenvalues --- 0.38276 0.45370 0.56663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-6.09536745D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83376 0.18093 -0.01445 -0.00024 Iteration 1 RMS(Cart)= 0.00046957 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86179 0.00000 0.00005 -0.00015 -0.00010 2.86169 R2 2.53477 0.00003 -0.00001 0.00005 0.00004 2.53482 R3 2.03750 -0.00001 0.00001 -0.00004 -0.00002 2.03748 R4 2.93522 0.00000 0.00002 0.00004 0.00005 2.93527 R5 2.09222 -0.00001 0.00001 -0.00005 -0.00004 2.09218 R6 2.93757 0.00000 0.00006 -0.00015 -0.00009 2.93748 R7 2.86176 0.00000 0.00006 -0.00014 -0.00008 2.86168 R8 2.93528 -0.00001 0.00001 0.00005 0.00006 2.93534 R9 2.09221 -0.00001 0.00001 -0.00004 -0.00003 2.09218 R10 2.93760 0.00000 0.00010 -0.00032 -0.00022 2.93738 R11 2.03751 -0.00001 0.00002 -0.00006 -0.00004 2.03747 R12 2.09015 0.00000 0.00002 -0.00007 -0.00005 2.09009 R13 2.94547 0.00004 -0.00004 0.00011 0.00008 2.94555 R14 2.72897 0.00002 0.00000 -0.00004 -0.00004 2.72893 R15 2.09024 -0.00002 0.00002 -0.00012 -0.00010 2.09014 R16 2.72881 0.00003 -0.00002 0.00014 0.00011 2.72892 R17 2.08386 0.00000 -0.00001 0.00004 0.00004 2.08389 R18 2.08713 0.00000 0.00000 0.00000 0.00001 2.08714 R19 2.92253 0.00000 0.00000 0.00005 0.00005 2.92258 R20 2.08394 -0.00001 0.00000 -0.00002 -0.00002 2.08392 R21 2.08711 0.00000 0.00001 -0.00003 -0.00002 2.08709 R22 2.72114 0.00002 0.00004 -0.00013 -0.00010 2.72105 R23 2.72097 0.00004 -0.00012 0.00035 0.00023 2.72121 R24 2.07531 -0.00001 -0.00002 0.00006 0.00004 2.07534 R25 2.07674 0.00004 -0.00006 0.00027 0.00021 2.07695 A1 2.00107 0.00000 -0.00002 0.00008 0.00006 2.00113 A2 2.07698 0.00001 0.00000 0.00014 0.00013 2.07712 A3 2.20513 -0.00001 0.00003 -0.00021 -0.00019 2.20494 A4 1.90128 0.00000 0.00004 -0.00012 -0.00007 1.90121 A5 1.95851 0.00000 -0.00002 0.00009 0.00008 1.95858 A6 1.87231 0.00000 -0.00001 0.00005 0.00004 1.87235 A7 1.92741 0.00000 0.00002 -0.00013 -0.00011 1.92730 A8 1.85051 -0.00001 0.00002 -0.00011 -0.00009 1.85042 A9 1.94960 0.00000 -0.00005 0.00020 0.00015 1.94974 A10 1.90160 0.00000 0.00005 -0.00017 -0.00012 1.90148 A11 1.95855 0.00000 -0.00001 0.00008 0.00007 1.95862 A12 1.87204 0.00001 0.00000 0.00003 0.00003 1.87207 A13 1.92738 -0.00001 -0.00002 -0.00013 -0.00015 1.92723 A14 1.85046 -0.00001 0.00001 -0.00003 -0.00002 1.85044 A15 1.94958 0.00001 -0.00002 0.00021 0.00019 1.94977 A16 2.00108 0.00000 -0.00002 0.00005 0.00003 2.00111 A17 2.20509 0.00000 0.00002 -0.00019 -0.00017 2.20492 A18 2.07701 0.00000 0.00000 0.00014 0.00014 2.07715 A19 1.95580 -0.00001 0.00000 -0.00006 -0.00007 1.95573 A20 1.91424 -0.00001 -0.00001 -0.00003 -0.00004 1.91420 A21 1.94894 0.00001 0.00005 -0.00009 -0.00003 1.94891 A22 1.99395 0.00001 0.00001 -0.00002 -0.00001 1.99394 A23 1.81342 0.00000 -0.00001 0.00012 0.00011 1.81353 A24 1.83187 0.00000 -0.00003 0.00009 0.00005 1.83193 A25 1.91422 0.00001 -0.00001 0.00008 0.00007 1.91429 A26 1.95546 -0.00001 -0.00005 0.00018 0.00013 1.95559 A27 1.94948 0.00000 0.00010 -0.00041 -0.00032 1.94916 A28 1.99410 0.00000 0.00002 -0.00012 -0.00010 1.99400 A29 1.83171 0.00000 -0.00002 0.00013 0.00011 1.83181 A30 1.81331 0.00000 -0.00003 0.00012 0.00009 1.81340 A31 1.92600 0.00001 0.00000 0.00009 0.00008 1.92608 A32 1.90636 0.00001 0.00001 0.00013 0.00013 1.90649 A33 1.91808 0.00000 -0.00003 0.00007 0.00004 1.91811 A34 1.85331 0.00000 0.00001 -0.00010 -0.00008 1.85323 A35 1.93447 -0.00001 0.00000 -0.00010 -0.00009 1.93438 A36 1.92459 -0.00001 0.00001 -0.00009 -0.00008 1.92451 A37 1.91812 0.00001 -0.00001 0.00007 0.00006 1.91818 A38 1.92587 0.00000 -0.00001 0.00008 0.00007 1.92594 A39 1.90656 0.00000 0.00000 0.00003 0.00004 1.90660 A40 1.93437 -0.00001 0.00001 -0.00006 -0.00006 1.93431 A41 1.92462 -0.00001 0.00000 -0.00005 -0.00005 1.92457 A42 1.85326 0.00000 0.00001 -0.00007 -0.00006 1.85320 A43 1.90006 0.00001 0.00005 -0.00008 -0.00003 1.90003 A44 1.90006 0.00000 0.00006 -0.00012 -0.00006 1.89999 A45 1.85466 0.00000 -0.00007 0.00032 0.00025 1.85491 A46 1.87283 -0.00001 0.00002 -0.00013 -0.00011 1.87273 A47 1.91518 0.00001 0.00001 0.00004 0.00005 1.91523 A48 1.87261 0.00000 0.00001 -0.00011 -0.00010 1.87251 A49 1.91556 0.00000 0.00004 -0.00023 -0.00019 1.91536 A50 2.02501 0.00000 -0.00001 0.00013 0.00011 2.02513 D1 -0.98942 0.00000 0.00008 -0.00053 -0.00045 -0.98987 D2 -3.12919 0.00000 0.00004 -0.00035 -0.00031 -3.12950 D3 1.00641 -0.00001 0.00013 -0.00069 -0.00056 1.00584 D4 2.15097 0.00001 0.00035 0.00153 0.00188 2.15285 D5 0.01120 0.00001 0.00031 0.00171 0.00202 0.01322 D6 -2.13638 0.00000 0.00039 0.00137 0.00176 -2.13462 D7 -0.00007 0.00000 -0.00013 0.00082 0.00069 0.00062 D8 -3.14033 -0.00002 -0.00048 -0.00116 -0.00163 3.14122 D9 -3.14036 -0.00002 -0.00042 -0.00141 -0.00183 3.14099 D10 0.00257 -0.00003 -0.00077 -0.00339 -0.00416 -0.00159 D11 -3.11047 0.00000 0.00007 -0.00054 -0.00046 -3.11093 D12 0.93893 0.00000 0.00008 -0.00044 -0.00037 0.93857 D13 -1.08417 0.00000 0.00009 -0.00048 -0.00039 -1.08456 D14 -0.95210 0.00000 0.00009 -0.00058 -0.00049 -0.95259 D15 3.09730 0.00000 0.00009 -0.00049 -0.00039 3.09691 D16 1.07420 0.00000 0.00010 -0.00052 -0.00042 1.07378 D17 1.16274 0.00000 0.00005 -0.00048 -0.00043 1.16232 D18 -1.07104 0.00000 0.00006 -0.00038 -0.00033 -1.07137 D19 -3.09414 0.00000 0.00007 -0.00042 -0.00035 -3.09450 D20 -0.95516 0.00001 0.00000 -0.00016 -0.00015 -0.95531 D21 -3.09352 0.00000 0.00001 -0.00018 -0.00017 -3.09369 D22 1.15853 0.00000 0.00000 -0.00016 -0.00016 1.15837 D23 1.07447 0.00001 0.00006 -0.00032 -0.00026 1.07421 D24 -1.06389 0.00000 0.00006 -0.00034 -0.00028 -1.06417 D25 -3.09502 0.00000 0.00005 -0.00032 -0.00027 -3.09529 D26 -3.10823 0.00000 0.00007 -0.00043 -0.00037 -3.10860 D27 1.03659 0.00000 0.00007 -0.00045 -0.00038 1.03621 D28 -0.99454 -0.00001 0.00006 -0.00043 -0.00037 -0.99491 D29 0.98925 0.00000 0.00006 -0.00047 -0.00040 0.98884 D30 -2.15357 0.00002 0.00039 0.00135 0.00174 -2.15184 D31 3.12924 -0.00001 0.00006 -0.00070 -0.00064 3.12860 D32 -0.01359 0.00001 0.00039 0.00112 0.00151 -0.01208 D33 -1.00655 0.00001 0.00003 -0.00037 -0.00033 -1.00688 D34 2.13381 0.00002 0.00036 0.00145 0.00181 2.13562 D35 -0.93780 0.00000 0.00007 -0.00044 -0.00036 -0.93816 D36 3.11169 0.00000 0.00010 -0.00047 -0.00038 3.11131 D37 1.08540 0.00000 0.00010 -0.00048 -0.00038 1.08503 D38 -3.09642 0.00000 0.00007 -0.00034 -0.00027 -3.09668 D39 0.95307 0.00000 0.00010 -0.00038 -0.00028 0.95279 D40 -1.07322 0.00001 0.00010 -0.00038 -0.00028 -1.07350 D41 1.07199 0.00000 0.00010 -0.00050 -0.00040 1.07159 D42 -1.16171 0.00000 0.00012 -0.00054 -0.00042 -1.16212 D43 3.09519 0.00001 0.00012 -0.00054 -0.00041 3.09478 D44 3.09472 -0.00001 0.00007 -0.00048 -0.00041 3.09431 D45 -1.15733 0.00000 0.00009 -0.00047 -0.00038 -1.15771 D46 0.95617 0.00000 0.00009 -0.00046 -0.00037 0.95580 D47 1.06487 -0.00001 0.00002 -0.00029 -0.00027 1.06460 D48 3.09601 0.00000 0.00004 -0.00028 -0.00025 3.09577 D49 -1.07368 0.00000 0.00004 -0.00027 -0.00023 -1.07391 D50 -1.03554 0.00000 0.00004 -0.00023 -0.00018 -1.03572 D51 0.99560 0.00001 0.00006 -0.00022 -0.00016 0.99545 D52 3.10910 0.00001 0.00006 -0.00021 -0.00015 3.10895 D53 -0.00077 0.00000 -0.00012 0.00074 0.00062 -0.00015 D54 2.21129 0.00000 -0.00018 0.00095 0.00077 2.21206 D55 -2.09730 0.00000 -0.00022 0.00111 0.00089 -2.09641 D56 -2.21319 0.00001 -0.00011 0.00086 0.00075 -2.21244 D57 -0.00113 0.00001 -0.00017 0.00107 0.00090 -0.00024 D58 1.97346 0.00000 -0.00021 0.00123 0.00102 1.97448 D59 2.09524 0.00001 -0.00008 0.00067 0.00059 2.09583 D60 -1.97589 0.00000 -0.00014 0.00088 0.00074 -1.97515 D61 -0.00129 0.00000 -0.00018 0.00104 0.00086 -0.00043 D62 1.81367 -0.00001 0.00013 -0.00050 -0.00037 1.81330 D63 -2.35814 -0.00001 0.00015 -0.00055 -0.00040 -2.35854 D64 -0.25913 0.00000 0.00013 -0.00047 -0.00034 -0.25946 D65 -1.81166 -0.00001 0.00015 -0.00127 -0.00112 -1.81278 D66 0.26129 -0.00001 0.00018 -0.00131 -0.00113 0.26016 D67 2.36035 0.00000 0.00018 -0.00134 -0.00116 2.35919 D68 -0.00068 0.00000 -0.00009 0.00057 0.00049 -0.00020 D69 2.13265 0.00001 -0.00010 0.00068 0.00058 2.13323 D70 -2.10349 0.00000 -0.00009 0.00052 0.00044 -2.10305 D71 -2.13421 0.00000 -0.00006 0.00048 0.00042 -2.13379 D72 -0.00088 0.00000 -0.00008 0.00059 0.00051 -0.00037 D73 2.04617 -0.00001 -0.00006 0.00043 0.00037 2.04654 D74 2.10182 0.00001 -0.00009 0.00072 0.00063 2.10245 D75 -2.04803 0.00001 -0.00011 0.00082 0.00072 -2.04731 D76 -0.00098 0.00001 -0.00009 0.00067 0.00058 -0.00041 D77 0.42672 0.00000 -0.00004 -0.00026 -0.00031 0.42641 D78 2.42570 0.00000 -0.00006 -0.00029 -0.00035 2.42536 D79 -1.64321 0.00000 -0.00006 -0.00019 -0.00025 -1.64345 D80 -0.42764 0.00001 -0.00008 0.00101 0.00092 -0.42671 D81 -2.42678 0.00002 -0.00008 0.00105 0.00097 -2.42580 D82 1.64204 0.00002 -0.00009 0.00112 0.00102 1.64306 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002172 0.001800 NO RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-2.418262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550870 1.112765 1.461457 2 6 0 0.944855 0.964191 1.277158 3 6 0 0.099699 3.426645 1.361777 4 6 0 -0.986034 2.380820 1.505469 5 1 0 -1.158102 0.225742 1.544777 6 1 0 -2.007925 2.701561 1.629341 7 6 0 1.369198 1.707604 -0.018970 8 1 0 2.451884 1.605632 -0.220707 9 6 0 0.863571 3.181162 0.031731 10 1 0 1.651620 3.937973 -0.140225 11 1 0 -0.304846 4.456821 1.390470 12 1 0 1.258023 -0.096858 1.234160 13 6 0 1.129812 3.181435 2.499703 14 1 0 1.971822 3.888324 2.413784 15 1 0 0.652154 3.388613 3.473748 16 6 0 1.631737 1.719455 2.449367 17 1 0 2.728275 1.684985 2.337539 18 1 0 1.402805 1.203417 3.398620 19 8 0 0.742973 1.138618 -1.189219 20 8 0 -0.004036 3.317104 -1.114636 21 6 0 -0.326307 2.005000 -1.612757 22 1 0 -0.291552 2.054593 -2.709309 23 1 0 -1.275271 1.664509 -1.175158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514343 0.000000 3 C 2.405663 2.604828 0.000000 4 C 1.341368 2.405681 1.514336 0.000000 5 H 1.078186 2.244851 3.444028 2.162294 0.000000 6 H 2.162283 3.444038 2.244864 1.078183 2.618975 7 C 2.496429 1.553279 2.544247 2.885178 3.320914 8 H 3.476941 2.219500 3.369439 3.924268 4.248886 9 C 2.884965 2.544142 1.553315 2.496696 3.887284 10 H 3.924047 3.369254 2.219443 3.477104 4.951205 11 H 3.353845 3.711208 1.107133 2.187927 4.319015 12 H 2.187909 1.107135 3.711210 3.353848 2.457278 13 C 2.860427 2.538700 1.554393 2.471091 3.857792 14 H 3.869706 3.301081 2.196523 3.441877 4.895519 15 H 3.267425 3.284586 2.183363 2.751987 4.123313 16 C 2.471399 1.554447 2.538600 2.860258 3.291301 17 H 3.442056 2.196484 3.300743 3.869448 4.226321 18 H 2.752756 2.183472 3.284746 3.267545 3.309203 19 O 2.949709 2.480765 3.486610 3.434222 3.452849 20 O 3.434296 3.486728 2.481005 2.950576 4.238027 21 C 3.208940 3.324265 3.324215 3.209332 3.718557 22 H 4.283640 4.313885 4.313856 4.284050 4.710930 23 H 2.789429 3.381310 3.381081 2.789717 3.079258 6 7 8 9 10 6 H 0.000000 7 C 3.887138 0.000000 8 H 4.951124 1.106031 0.000000 9 C 3.320823 1.558719 2.251390 0.000000 10 H 4.248805 2.251447 2.467127 1.106053 0.000000 11 H 2.457331 3.513850 4.280739 2.199699 2.537713 12 H 4.318997 2.199722 2.537797 3.513808 4.280621 13 C 3.291383 2.928002 3.410522 2.482292 2.795327 14 H 4.226363 3.322196 3.518762 2.720749 2.574482 15 H 3.309063 3.941957 4.479626 3.454738 3.789661 16 C 3.857994 2.482288 2.795513 2.927735 3.410015 17 H 4.895566 2.720430 2.574357 3.321509 3.517735 18 H 4.124059 3.454744 3.789706 3.941851 4.479189 19 O 4.237277 1.444087 2.019032 2.382698 3.124486 20 O 3.453097 2.382593 3.124065 1.444084 2.018948 21 C 3.718096 2.345919 3.132992 2.345955 3.133198 22 H 4.710456 3.180632 3.731105 3.180687 3.731385 23 H 3.078551 2.886494 3.847873 2.886427 3.847911 11 12 13 14 15 11 H 0.000000 12 H 4.816949 0.000000 13 C 2.217037 3.516425 0.000000 14 H 2.559996 4.216954 1.102748 0.000000 15 H 2.529222 4.187045 1.104465 1.764868 0.000000 16 C 3.516360 2.217067 1.546560 2.195658 2.189756 17 H 4.216615 2.560089 2.195619 2.330823 2.916093 18 H 4.187287 2.529144 2.189779 2.915888 2.311753 19 O 4.331650 2.768473 4.234489 4.696018 5.178223 20 O 2.768574 4.331833 3.790444 4.084123 4.635620 21 C 3.877017 3.877221 4.518474 5.004132 5.361371 22 H 4.751744 4.751934 5.515783 5.893345 6.395341 23 H 3.914228 3.914691 4.646514 5.326300 5.319759 16 17 18 19 20 16 C 0.000000 17 H 1.102765 0.000000 18 H 1.104440 1.764843 0.000000 19 O 3.790327 4.083867 4.635499 0.000000 20 O 4.234425 4.695408 5.178451 2.304210 0.000000 21 C 4.518442 5.003771 5.361554 1.439917 1.440000 22 H 5.515732 5.892933 6.395479 2.054247 2.054162 23 H 4.646600 5.326148 5.320164 2.085682 2.085851 21 22 23 21 C 0.000000 22 H 1.098224 0.000000 23 H 1.099073 1.863730 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600542 0.671001 1.469490 2 6 0 -0.723886 1.302461 0.098622 3 6 0 -0.723962 -1.302367 0.099162 4 6 0 -0.601020 -0.670367 1.469809 5 1 0 -0.523387 1.309992 2.334489 6 1 0 -0.522943 -1.308983 2.334998 7 6 0 0.427880 0.779247 -0.802687 8 1 0 0.405198 1.233276 -1.810976 9 6 0 0.427748 -0.779471 -0.802463 10 1 0 0.404751 -1.233851 -1.810612 11 1 0 -0.706903 -2.408417 0.145048 12 1 0 -0.706924 2.408531 0.144114 13 6 0 -2.040223 -0.773392 -0.536275 14 1 0 -2.156624 -1.165865 -1.560223 15 1 0 -2.901583 -1.155724 0.039681 16 6 0 -2.040113 0.773168 -0.536753 17 1 0 -2.156086 1.164958 -1.561028 18 1 0 -2.901616 1.156029 0.038590 19 8 0 1.722698 1.152036 -0.283205 20 8 0 1.722762 -1.152174 -0.283416 21 6 0 2.325388 -0.000057 0.335509 22 1 0 3.388456 -0.000130 0.059861 23 1 0 2.106365 -0.000061 1.412537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269414 1.1690445 1.0615950 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0225109334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\endo\endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000245 -0.000018 0.000055 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057258361 A.U. after 8 cycles NFock= 7 Conv=0.81D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012464 -0.000010460 0.000129500 2 6 0.000002119 0.000006695 -0.000021675 3 6 0.000001693 0.000002063 -0.000016561 4 6 -0.000044475 -0.000014261 -0.000102404 5 1 0.000000557 -0.000004891 -0.000039482 6 1 0.000003929 0.000009369 0.000023406 7 6 -0.000001884 -0.000005947 0.000017550 8 1 0.000008376 -0.000018085 -0.000002434 9 6 -0.000011443 0.000008704 -0.000001053 10 1 -0.000003957 0.000010256 0.000002095 11 1 0.000001514 0.000004205 -0.000001105 12 1 0.000006390 0.000001086 -0.000000613 13 6 0.000031383 0.000002038 0.000031195 14 1 0.000000601 -0.000006717 0.000000520 15 1 0.000006843 0.000001498 0.000003690 16 6 0.000027916 0.000004160 0.000003968 17 1 -0.000005978 0.000002735 0.000004407 18 1 -0.000004442 -0.000000880 0.000003865 19 8 0.000026832 0.000028979 -0.000007937 20 8 0.000005926 -0.000048146 0.000007972 21 6 -0.000047714 0.000023301 -0.000038349 22 1 -0.000003212 -0.000008849 0.000021225 23 1 0.000011491 0.000013147 -0.000017781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129500 RMS 0.000025919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049790 RMS 0.000010895 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -9.41D-08 DEPred=-2.42D-07 R= 3.89D-01 Trust test= 3.89D-01 RLast= 8.07D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00386 0.00633 0.00733 0.00848 0.01333 Eigenvalues --- 0.01637 0.02089 0.02796 0.03186 0.03553 Eigenvalues --- 0.04097 0.04502 0.04654 0.04840 0.05035 Eigenvalues --- 0.05085 0.05152 0.05515 0.06792 0.06949 Eigenvalues --- 0.07649 0.07751 0.07880 0.07964 0.08247 Eigenvalues --- 0.08514 0.09018 0.09206 0.09537 0.10311 Eigenvalues --- 0.10507 0.11652 0.12338 0.14226 0.16001 Eigenvalues --- 0.16741 0.18389 0.21802 0.24111 0.25527 Eigenvalues --- 0.25907 0.27225 0.27367 0.27631 0.29351 Eigenvalues --- 0.30026 0.31130 0.31450 0.31462 0.31522 Eigenvalues --- 0.31567 0.31573 0.31581 0.31583 0.31594 Eigenvalues --- 0.31821 0.32569 0.36354 0.37095 0.37683 Eigenvalues --- 0.39114 0.44277 0.56532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.12113125D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.61632 0.36294 0.01794 0.00247 0.00033 Iteration 1 RMS(Cart)= 0.00018097 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86169 0.00003 0.00004 0.00000 0.00004 2.86174 R2 2.53482 0.00001 -0.00002 0.00003 0.00001 2.53483 R3 2.03748 0.00000 0.00001 -0.00002 -0.00001 2.03747 R4 2.93527 0.00001 -0.00003 0.00009 0.00006 2.93534 R5 2.09218 0.00000 0.00001 -0.00002 -0.00001 2.09218 R6 2.93748 0.00002 0.00004 -0.00005 -0.00001 2.93747 R7 2.86168 0.00003 0.00004 0.00001 0.00005 2.86173 R8 2.93534 -0.00001 -0.00003 -0.00003 -0.00005 2.93529 R9 2.09218 0.00000 0.00001 -0.00001 0.00000 2.09218 R10 2.93738 0.00005 0.00010 0.00001 0.00011 2.93749 R11 2.03747 0.00000 0.00001 -0.00002 -0.00001 2.03746 R12 2.09009 0.00001 0.00002 -0.00001 0.00001 2.09011 R13 2.94555 0.00000 -0.00003 0.00003 0.00001 2.94556 R14 2.72893 0.00002 0.00002 0.00000 0.00002 2.72894 R15 2.09014 0.00000 0.00004 -0.00005 -0.00001 2.09013 R16 2.72892 0.00001 -0.00005 0.00007 0.00002 2.72894 R17 2.08389 0.00000 -0.00002 0.00001 0.00000 2.08389 R18 2.08714 0.00000 0.00000 0.00001 0.00000 2.08714 R19 2.92258 0.00000 -0.00002 0.00001 -0.00002 2.92256 R20 2.08392 -0.00001 0.00000 -0.00002 -0.00002 2.08391 R21 2.08709 0.00000 0.00001 0.00000 0.00001 2.08709 R22 2.72105 0.00002 0.00004 -0.00003 0.00001 2.72106 R23 2.72121 -0.00002 -0.00010 0.00007 -0.00003 2.72118 R24 2.07534 -0.00002 -0.00002 -0.00002 -0.00004 2.07531 R25 2.07695 -0.00002 -0.00009 0.00008 -0.00001 2.07694 A1 2.00113 0.00000 -0.00002 0.00000 -0.00002 2.00111 A2 2.07712 -0.00001 -0.00006 0.00005 -0.00001 2.07711 A3 2.20494 0.00001 0.00009 -0.00005 0.00003 2.20497 A4 1.90121 0.00001 0.00003 0.00013 0.00016 1.90136 A5 1.95858 0.00000 -0.00003 0.00005 0.00003 1.95861 A6 1.87235 0.00001 -0.00001 -0.00007 -0.00008 1.87227 A7 1.92730 0.00000 0.00005 -0.00010 -0.00005 1.92725 A8 1.85042 -0.00001 0.00003 -0.00007 -0.00003 1.85039 A9 1.94974 0.00000 -0.00007 0.00005 -0.00002 1.94972 A10 1.90148 0.00000 0.00005 -0.00021 -0.00016 1.90132 A11 1.95862 0.00000 -0.00003 0.00003 0.00001 1.95862 A12 1.87207 0.00001 -0.00001 0.00023 0.00022 1.87229 A13 1.92723 0.00000 0.00006 -0.00011 -0.00005 1.92718 A14 1.85044 -0.00001 0.00000 -0.00002 -0.00001 1.85043 A15 1.94977 0.00000 -0.00008 0.00008 0.00000 1.94977 A16 2.00111 -0.00001 -0.00001 -0.00001 -0.00002 2.00109 A17 2.20492 0.00001 0.00008 -0.00004 0.00004 2.20496 A18 2.07715 -0.00001 -0.00006 0.00004 -0.00002 2.07713 A19 1.95573 -0.00001 0.00003 -0.00014 -0.00012 1.95562 A20 1.91420 0.00000 0.00001 0.00002 0.00003 1.91424 A21 1.94891 0.00003 0.00002 0.00013 0.00015 1.94906 A22 1.99394 0.00001 0.00001 0.00004 0.00006 1.99400 A23 1.81353 -0.00001 -0.00005 -0.00002 -0.00008 1.81345 A24 1.83193 -0.00002 -0.00003 -0.00001 -0.00004 1.83189 A25 1.91429 0.00000 -0.00003 -0.00003 -0.00006 1.91423 A26 1.95559 -0.00001 -0.00006 0.00006 0.00000 1.95559 A27 1.94916 0.00001 0.00014 -0.00017 -0.00004 1.94912 A28 1.99400 0.00001 0.00005 0.00002 0.00007 1.99407 A29 1.83181 -0.00001 -0.00004 0.00006 0.00002 1.83183 A30 1.81340 0.00000 -0.00004 0.00005 0.00001 1.81341 A31 1.92608 0.00000 -0.00003 0.00003 -0.00001 1.92607 A32 1.90649 0.00001 -0.00005 0.00014 0.00008 1.90657 A33 1.91811 -0.00001 -0.00002 0.00005 0.00003 1.91815 A34 1.85323 0.00000 0.00003 -0.00006 -0.00003 1.85320 A35 1.93438 0.00000 0.00004 -0.00012 -0.00008 1.93430 A36 1.92451 0.00000 0.00003 -0.00003 0.00000 1.92451 A37 1.91818 0.00000 -0.00002 -0.00004 -0.00006 1.91812 A38 1.92594 0.00000 -0.00003 0.00011 0.00008 1.92602 A39 1.90660 0.00000 -0.00002 0.00001 -0.00001 1.90659 A40 1.93431 0.00000 0.00002 -0.00001 0.00001 1.93432 A41 1.92457 0.00000 0.00002 -0.00005 -0.00003 1.92454 A42 1.85320 0.00000 0.00003 -0.00002 0.00001 1.85321 A43 1.90003 0.00003 0.00002 0.00009 0.00011 1.90014 A44 1.89999 0.00004 0.00003 0.00007 0.00010 1.90010 A45 1.85491 -0.00004 -0.00010 0.00008 -0.00002 1.85489 A46 1.87273 0.00001 0.00004 -0.00009 -0.00006 1.87267 A47 1.91523 0.00002 -0.00002 0.00010 0.00009 1.91532 A48 1.87251 0.00002 0.00004 -0.00001 0.00003 1.87254 A49 1.91536 0.00000 0.00009 -0.00010 -0.00002 1.91535 A50 2.02513 -0.00001 -0.00005 0.00003 -0.00002 2.02510 D1 -0.98987 0.00002 0.00017 0.00060 0.00078 -0.98909 D2 -3.12950 0.00002 0.00011 0.00060 0.00071 -3.12879 D3 1.00584 0.00002 0.00022 0.00055 0.00077 1.00662 D4 2.15285 -0.00001 -0.00070 0.00009 -0.00060 2.15224 D5 0.01322 -0.00001 -0.00076 0.00009 -0.00067 0.01255 D6 -2.13462 -0.00001 -0.00065 0.00004 -0.00061 -2.13523 D7 0.00062 -0.00002 -0.00027 -0.00079 -0.00106 -0.00044 D8 3.14122 0.00000 0.00057 -0.00040 0.00017 3.14140 D9 3.14099 0.00001 0.00067 -0.00024 0.00043 3.14143 D10 -0.00159 0.00003 0.00151 0.00016 0.00167 0.00008 D11 -3.11093 0.00001 0.00021 -0.00025 -0.00005 -3.11098 D12 0.93857 0.00000 0.00016 -0.00022 -0.00006 0.93850 D13 -1.08456 0.00001 0.00017 -0.00029 -0.00012 -1.08468 D14 -0.95259 0.00001 0.00022 -0.00016 0.00006 -0.95253 D15 3.09691 0.00000 0.00017 -0.00012 0.00004 3.09695 D16 1.07378 0.00001 0.00018 -0.00020 -0.00002 1.07377 D17 1.16232 0.00000 0.00018 -0.00020 -0.00001 1.16230 D18 -1.07137 -0.00001 0.00013 -0.00016 -0.00003 -1.07140 D19 -3.09450 0.00000 0.00015 -0.00023 -0.00009 -3.09458 D20 -0.95531 0.00000 0.00007 -0.00011 -0.00004 -0.95536 D21 -3.09369 0.00000 0.00007 -0.00014 -0.00007 -3.09376 D22 1.15837 -0.00001 0.00007 -0.00019 -0.00012 1.15825 D23 1.07421 0.00000 0.00011 -0.00003 0.00008 1.07429 D24 -1.06417 0.00000 0.00012 -0.00006 0.00006 -1.06411 D25 -3.09529 0.00000 0.00011 -0.00010 0.00001 -3.09528 D26 -3.10860 0.00000 0.00015 -0.00016 -0.00001 -3.10861 D27 1.03621 0.00000 0.00016 -0.00019 -0.00004 1.03617 D28 -0.99491 0.00000 0.00015 -0.00024 -0.00009 -0.99500 D29 0.98884 0.00001 0.00016 0.00068 0.00084 0.98968 D30 -2.15184 0.00000 -0.00062 0.00032 -0.00030 -2.15214 D31 3.12860 0.00001 0.00026 0.00041 0.00066 3.12926 D32 -0.01208 -0.00001 -0.00052 0.00004 -0.00048 -0.01256 D33 -1.00688 0.00002 0.00013 0.00069 0.00082 -1.00606 D34 2.13562 0.00000 -0.00065 0.00033 -0.00032 2.13530 D35 -0.93816 0.00000 0.00015 -0.00028 -0.00013 -0.93829 D36 3.11131 -0.00001 0.00015 -0.00034 -0.00018 3.11113 D37 1.08503 0.00000 0.00016 -0.00033 -0.00017 1.08486 D38 -3.09668 0.00000 0.00011 -0.00010 0.00001 -3.09668 D39 0.95279 0.00000 0.00011 -0.00016 -0.00005 0.95274 D40 -1.07350 0.00000 0.00012 -0.00015 -0.00003 -1.07353 D41 1.07159 0.00000 0.00017 -0.00013 0.00004 1.07163 D42 -1.16212 0.00000 0.00017 -0.00018 -0.00001 -1.16213 D43 3.09478 0.00000 0.00018 -0.00017 0.00000 3.09478 D44 3.09431 0.00000 0.00016 -0.00032 -0.00016 3.09416 D45 -1.15771 0.00000 0.00015 -0.00030 -0.00015 -1.15786 D46 0.95580 0.00000 0.00015 -0.00022 -0.00007 0.95573 D47 1.06460 -0.00001 0.00011 -0.00017 -0.00007 1.06453 D48 3.09577 0.00000 0.00010 -0.00016 -0.00006 3.09571 D49 -1.07391 0.00000 0.00009 -0.00008 0.00001 -1.07390 D50 -1.03572 0.00000 0.00007 -0.00007 0.00000 -1.03572 D51 0.99545 0.00000 0.00007 -0.00005 0.00001 0.99546 D52 3.10895 0.00000 0.00006 0.00003 0.00009 3.10904 D53 -0.00015 0.00000 -0.00025 0.00017 -0.00008 -0.00023 D54 2.21206 -0.00001 -0.00032 0.00025 -0.00007 2.21199 D55 -2.09641 -0.00001 -0.00037 0.00036 -0.00002 -2.09642 D56 -2.21244 0.00001 -0.00031 0.00031 0.00000 -2.21244 D57 -0.00024 0.00000 -0.00038 0.00039 0.00001 -0.00022 D58 1.97448 -0.00001 -0.00043 0.00050 0.00007 1.97455 D59 2.09583 0.00002 -0.00024 0.00033 0.00009 2.09592 D60 -1.97515 0.00001 -0.00030 0.00041 0.00010 -1.97505 D61 -0.00043 0.00001 -0.00036 0.00052 0.00016 -0.00027 D62 1.81330 0.00000 0.00016 0.00000 0.00016 1.81346 D63 -2.35854 -0.00001 0.00017 -0.00012 0.00005 -2.35849 D64 -0.25946 0.00000 0.00015 -0.00009 0.00006 -0.25940 D65 -1.81278 -0.00001 0.00045 -0.00069 -0.00024 -1.81302 D66 0.26016 0.00000 0.00046 -0.00078 -0.00032 0.25984 D67 2.35919 0.00000 0.00048 -0.00071 -0.00023 2.35896 D68 -0.00020 0.00000 -0.00020 0.00007 -0.00013 -0.00032 D69 2.13323 0.00000 -0.00024 0.00018 -0.00006 2.13317 D70 -2.10305 0.00000 -0.00018 0.00012 -0.00006 -2.10311 D71 -2.13379 0.00000 -0.00017 0.00008 -0.00009 -2.13388 D72 -0.00037 0.00000 -0.00021 0.00019 -0.00002 -0.00039 D73 2.04654 0.00000 -0.00015 0.00013 -0.00002 2.04651 D74 2.10245 0.00000 -0.00026 0.00025 0.00000 2.10245 D75 -2.04731 0.00000 -0.00029 0.00036 0.00006 -2.04725 D76 -0.00041 0.00000 -0.00024 0.00030 0.00007 -0.00034 D77 0.42641 0.00000 0.00011 -0.00038 -0.00028 0.42613 D78 2.42536 0.00000 0.00012 -0.00040 -0.00028 2.42507 D79 -1.64345 0.00000 0.00007 -0.00036 -0.00029 -1.64375 D80 -0.42671 0.00001 -0.00036 0.00075 0.00039 -0.42632 D81 -2.42580 0.00001 -0.00038 0.00083 0.00045 -2.42535 D82 1.64306 0.00001 -0.00040 0.00087 0.00047 1.64354 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001167 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-1.097418D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3414 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5533 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5544 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5143 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5544 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.106 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5587 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4441 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1061 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4441 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1027 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1045 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5466 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1028 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1044 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4399 -DE/DX = 0.0 ! ! R23 R(20,21) 1.44 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6562 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.01 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.3337 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.931 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.2185 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.2777 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.4263 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0213 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.7121 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.9467 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.2205 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.2615 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.4222 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0225 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.7137 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.6553 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.3327 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0119 -DE/DX = 0.0 ! ! A19 A(2,7,8) 112.0553 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6758 -DE/DX = 0.0 ! ! A21 A(2,7,19) 111.6642 -DE/DX = 0.0 ! ! A22 A(8,7,9) 114.2445 -DE/DX = 0.0 ! ! A23 A(8,7,19) 103.9077 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9617 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6807 -DE/DX = 0.0 ! ! A26 A(3,9,10) 112.0468 -DE/DX = 0.0 ! ! A27 A(3,9,20) 111.6787 -DE/DX = 0.0 ! ! A28 A(7,9,10) 114.2477 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9552 -DE/DX = 0.0 ! ! A30 A(10,9,20) 103.9004 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.3562 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2338 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.8998 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.1821 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8317 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.2664 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.9034 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.3485 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2401 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8277 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.2697 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.1806 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.8637 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.8617 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.2786 -DE/DX = 0.0 ! ! A46 A(19,21,22) 107.2993 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.7345 -DE/DX = 0.0 ! ! A48 A(20,21,22) 107.2872 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.7422 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0312 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -56.7153 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.3071 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.6307 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 123.3491 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.7573 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.3049 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0356 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9789 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.9656 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0911 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -178.2433 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 53.7759 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.1406 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -54.5794 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.4397 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 61.5233 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 66.5958 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -61.3851 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -177.3015 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7354 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -177.2555 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.3699 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.5476 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -60.9725 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -177.3471 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.1095 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.3704 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.0042 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 56.6566 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -123.2912 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.2556 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.6922 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.6901 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.3621 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -53.7525 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 178.265 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.1675 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.4268 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 54.5907 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -61.5068 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 61.3976 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -66.5848 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 177.3177 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 177.2911 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.3318 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7632 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 60.9972 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 177.3743 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.5307 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.3424 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.0348 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.1298 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0087 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 126.7415 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -120.1154 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -126.7637 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0135 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 113.1296 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 120.0821 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -113.1677 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0246 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 103.8946 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -135.1345 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -14.8662 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -103.8644 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 14.906 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 135.1717 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0112 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 122.225 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.496 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -122.2573 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0211 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.2579 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.4615 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.3023 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0233 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 24.4315 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 138.9626 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -94.163 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -24.4488 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -138.9882 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 94.1406 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550870 1.112765 1.461457 2 6 0 0.944855 0.964191 1.277158 3 6 0 0.099699 3.426645 1.361777 4 6 0 -0.986034 2.380820 1.505469 5 1 0 -1.158102 0.225742 1.544777 6 1 0 -2.007925 2.701561 1.629341 7 6 0 1.369198 1.707604 -0.018970 8 1 0 2.451884 1.605632 -0.220707 9 6 0 0.863571 3.181162 0.031731 10 1 0 1.651620 3.937973 -0.140225 11 1 0 -0.304846 4.456821 1.390470 12 1 0 1.258023 -0.096858 1.234160 13 6 0 1.129812 3.181435 2.499703 14 1 0 1.971822 3.888324 2.413784 15 1 0 0.652154 3.388613 3.473748 16 6 0 1.631737 1.719455 2.449367 17 1 0 2.728275 1.684985 2.337539 18 1 0 1.402805 1.203417 3.398620 19 8 0 0.742973 1.138618 -1.189219 20 8 0 -0.004036 3.317104 -1.114636 21 6 0 -0.326307 2.005000 -1.612757 22 1 0 -0.291552 2.054593 -2.709309 23 1 0 -1.275271 1.664509 -1.175158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514343 0.000000 3 C 2.405663 2.604828 0.000000 4 C 1.341368 2.405681 1.514336 0.000000 5 H 1.078186 2.244851 3.444028 2.162294 0.000000 6 H 2.162283 3.444038 2.244864 1.078183 2.618975 7 C 2.496429 1.553279 2.544247 2.885178 3.320914 8 H 3.476941 2.219500 3.369439 3.924268 4.248886 9 C 2.884965 2.544142 1.553315 2.496696 3.887284 10 H 3.924047 3.369254 2.219443 3.477104 4.951205 11 H 3.353845 3.711208 1.107133 2.187927 4.319015 12 H 2.187909 1.107135 3.711210 3.353848 2.457278 13 C 2.860427 2.538700 1.554393 2.471091 3.857792 14 H 3.869706 3.301081 2.196523 3.441877 4.895519 15 H 3.267425 3.284586 2.183363 2.751987 4.123313 16 C 2.471399 1.554447 2.538600 2.860258 3.291301 17 H 3.442056 2.196484 3.300743 3.869448 4.226321 18 H 2.752756 2.183472 3.284746 3.267545 3.309203 19 O 2.949709 2.480765 3.486610 3.434222 3.452849 20 O 3.434296 3.486728 2.481005 2.950576 4.238027 21 C 3.208940 3.324265 3.324215 3.209332 3.718557 22 H 4.283640 4.313885 4.313856 4.284050 4.710930 23 H 2.789429 3.381310 3.381081 2.789717 3.079258 6 7 8 9 10 6 H 0.000000 7 C 3.887138 0.000000 8 H 4.951124 1.106031 0.000000 9 C 3.320823 1.558719 2.251390 0.000000 10 H 4.248805 2.251447 2.467127 1.106053 0.000000 11 H 2.457331 3.513850 4.280739 2.199699 2.537713 12 H 4.318997 2.199722 2.537797 3.513808 4.280621 13 C 3.291383 2.928002 3.410522 2.482292 2.795327 14 H 4.226363 3.322196 3.518762 2.720749 2.574482 15 H 3.309063 3.941957 4.479626 3.454738 3.789661 16 C 3.857994 2.482288 2.795513 2.927735 3.410015 17 H 4.895566 2.720430 2.574357 3.321509 3.517735 18 H 4.124059 3.454744 3.789706 3.941851 4.479189 19 O 4.237277 1.444087 2.019032 2.382698 3.124486 20 O 3.453097 2.382593 3.124065 1.444084 2.018948 21 C 3.718096 2.345919 3.132992 2.345955 3.133198 22 H 4.710456 3.180632 3.731105 3.180687 3.731385 23 H 3.078551 2.886494 3.847873 2.886427 3.847911 11 12 13 14 15 11 H 0.000000 12 H 4.816949 0.000000 13 C 2.217037 3.516425 0.000000 14 H 2.559996 4.216954 1.102748 0.000000 15 H 2.529222 4.187045 1.104465 1.764868 0.000000 16 C 3.516360 2.217067 1.546560 2.195658 2.189756 17 H 4.216615 2.560089 2.195619 2.330823 2.916093 18 H 4.187287 2.529144 2.189779 2.915888 2.311753 19 O 4.331650 2.768473 4.234489 4.696018 5.178223 20 O 2.768574 4.331833 3.790444 4.084123 4.635620 21 C 3.877017 3.877221 4.518474 5.004132 5.361371 22 H 4.751744 4.751934 5.515783 5.893345 6.395341 23 H 3.914228 3.914691 4.646514 5.326300 5.319759 16 17 18 19 20 16 C 0.000000 17 H 1.102765 0.000000 18 H 1.104440 1.764843 0.000000 19 O 3.790327 4.083867 4.635499 0.000000 20 O 4.234425 4.695408 5.178451 2.304210 0.000000 21 C 4.518442 5.003771 5.361554 1.439917 1.440000 22 H 5.515732 5.892933 6.395479 2.054247 2.054162 23 H 4.646600 5.326148 5.320164 2.085682 2.085851 21 22 23 21 C 0.000000 22 H 1.098224 0.000000 23 H 1.099073 1.863730 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600542 0.671001 1.469490 2 6 0 -0.723886 1.302461 0.098622 3 6 0 -0.723962 -1.302367 0.099162 4 6 0 -0.601020 -0.670367 1.469809 5 1 0 -0.523387 1.309992 2.334489 6 1 0 -0.522943 -1.308983 2.334998 7 6 0 0.427880 0.779247 -0.802687 8 1 0 0.405198 1.233276 -1.810976 9 6 0 0.427748 -0.779471 -0.802463 10 1 0 0.404751 -1.233851 -1.810612 11 1 0 -0.706903 -2.408417 0.145048 12 1 0 -0.706924 2.408531 0.144114 13 6 0 -2.040223 -0.773392 -0.536275 14 1 0 -2.156624 -1.165865 -1.560223 15 1 0 -2.901583 -1.155724 0.039681 16 6 0 -2.040113 0.773168 -0.536753 17 1 0 -2.156086 1.164958 -1.561028 18 1 0 -2.901616 1.156029 0.038590 19 8 0 1.722698 1.152036 -0.283205 20 8 0 1.722762 -1.152174 -0.283416 21 6 0 2.325388 -0.000057 0.335509 22 1 0 3.388456 -0.000130 0.059861 23 1 0 2.106365 -0.000061 1.412537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269414 1.1690445 1.0615950 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16107 -1.10572 -1.04412 -0.96523 -0.96063 Alpha occ. eigenvalues -- -0.95218 -0.85738 -0.80247 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66413 -0.63923 -0.63775 -0.61713 -0.58688 Alpha occ. eigenvalues -- -0.55833 -0.53872 -0.51920 -0.51503 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48549 -0.47211 -0.46957 -0.44222 Alpha occ. eigenvalues -- -0.41846 -0.41594 -0.38069 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03700 0.06161 0.08178 0.11363 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13297 0.13585 0.14172 0.14834 Alpha virt. eigenvalues -- 0.15502 0.16499 0.17156 0.19036 0.19120 Alpha virt. eigenvalues -- 0.19570 0.20030 0.20334 0.20881 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22444 0.22494 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159100 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122503 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122506 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159155 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854599 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854596 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.899158 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862680 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.899184 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862662 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858965 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858964 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.271151 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867846 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858610 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.271146 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867847 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858621 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483778 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483770 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773325 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865793 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884041 Mulliken charges: 1 1 C -0.159100 2 C -0.122503 3 C -0.122506 4 C -0.159155 5 H 0.145401 6 H 0.145404 7 C 0.100842 8 H 0.137320 9 C 0.100816 10 H 0.137338 11 H 0.141035 12 H 0.141036 13 C -0.271151 14 H 0.132154 15 H 0.141390 16 C -0.271146 17 H 0.132153 18 H 0.141379 19 O -0.483778 20 O -0.483770 21 C 0.226675 22 H 0.134207 23 H 0.115959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013699 2 C 0.018533 3 C 0.018529 4 C -0.013750 7 C 0.238162 9 C 0.238153 13 C 0.002393 16 C 0.002386 19 O -0.483778 20 O -0.483770 21 C 0.476841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2778 Y= -0.0001 Z= -0.0400 Tot= 2.2782 N-N= 3.880225109334D+02 E-N=-6.996426868454D+02 KE=-3.767619949458D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C9H12O2|WL5015|07-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-0.5508698059,1.1127654284,1.4614565075|C,0.944855 0923,0.9641907542,1.2771576477|C,0.0996986852,3.4266448811,1.361777248 7|C,-0.9860344594,2.3808202598,1.5054687641|H,-1.1581020228,0.22574181 87,1.5447773685|H,-2.0079250294,2.7015610957,1.6293411222|C,1.36919833 89,1.7076039828,-0.0189697708|H,2.4518835304,1.6056322075,-0.220707393 7|C,0.8635705967,3.1811622308,0.0317306425|H,1.6516195015,3.9379732749 ,-0.1402251485|H,-0.3048459513,4.4568213866,1.3904700965|H,1.258023173 9,-0.0968584928,1.2341597821|C,1.1298121295,3.1814352603,2.4997031133| H,1.9718220553,3.8883237521,2.4137840809|H,0.6521540524,3.3886133241,3 .473747864|C,1.6317371053,1.7194549614,2.4493667411|H,2.7282753768,1.6 849852335,2.337539497|H,1.4028048256,1.2034174413,3.3986201814|O,0.742 9734668,1.1386182077,-1.1892192802|O,-0.0040357921,3.317103814,-1.1146 364426|C,-0.3263065349,2.0049998012,-1.6127567741|H,-0.2915524848,2.05 45933982,-2.7093094885|H,-1.2752711001,1.6645087384,-1.1751580791||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.1140573|RMSD=8.109e-009|RMSF=2.5 92e-005|Dipole=0.199687,0.0386015,0.8729257|PG=C01 [X(C9H12O2)]||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 4 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 16:35:43 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\endo\endo-opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5508698059,1.1127654284,1.4614565075 C,0,0.9448550923,0.9641907542,1.2771576477 C,0,0.0996986852,3.4266448811,1.3617772487 C,0,-0.9860344594,2.3808202598,1.5054687641 H,0,-1.1581020228,0.2257418187,1.5447773685 H,0,-2.0079250294,2.7015610957,1.6293411222 C,0,1.3691983389,1.7076039828,-0.0189697708 H,0,2.4518835304,1.6056322075,-0.2207073937 C,0,0.8635705967,3.1811622308,0.0317306425 H,0,1.6516195015,3.9379732749,-0.1402251485 H,0,-0.3048459513,4.4568213866,1.3904700965 H,0,1.2580231739,-0.0968584928,1.2341597821 C,0,1.1298121295,3.1814352603,2.4997031133 H,0,1.9718220553,3.8883237521,2.4137840809 H,0,0.6521540524,3.3886133241,3.473747864 C,0,1.6317371053,1.7194549614,2.4493667411 H,0,2.7282753768,1.6849852335,2.337539497 H,0,1.4028048256,1.2034174413,3.3986201814 O,0,0.7429734668,1.1386182077,-1.1892192802 O,0,-0.0040357921,3.317103814,-1.1146364426 C,0,-0.3263065349,2.0049998012,-1.6127567741 H,0,-0.2915524848,2.0545933982,-2.7093094885 H,0,-1.2752711001,1.6645087384,-1.1751580791 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3414 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5533 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1071 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5544 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5143 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5533 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5544 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.106 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5587 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4441 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1061 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4441 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1027 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5466 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1028 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1044 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4399 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.44 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6562 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.01 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.3337 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.931 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.2185 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 107.2777 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.4263 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.0213 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.7121 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.9467 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.2205 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 107.2615 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.4222 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0225 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.7137 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.6553 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.3327 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0119 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 112.0553 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.6758 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 111.6642 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 114.2445 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 103.9077 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.9617 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.6807 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 112.0468 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 111.6787 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 114.2477 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9552 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 103.9004 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.3562 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.2338 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.8998 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.1821 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8317 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.2664 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.9034 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.3485 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.2401 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.8277 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.2697 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.1806 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.8637 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 108.8617 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.2786 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 107.2993 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.7345 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 107.2872 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.7422 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.0312 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -56.7153 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.3071 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.6307 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 123.3491 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7573 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.3049 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0356 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9789 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.9656 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0911 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -178.2433 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 53.7759 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.1406 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -54.5794 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.4397 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 61.5233 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 66.5958 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -61.3851 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -177.3015 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7354 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -177.2555 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.3699 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.5476 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -60.9725 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -177.3471 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.1095 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.3704 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.0042 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 56.6566 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -123.2912 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.2556 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.6922 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.6901 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.3621 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -53.7525 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 178.265 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 62.1675 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.4268 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 54.5907 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -61.5068 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 61.3976 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -66.5848 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 177.3177 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 177.2911 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.3318 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7632 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 60.9972 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 177.3743 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.5307 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.3424 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.0348 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.1298 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0087 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 126.7415 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -120.1154 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -126.7637 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0135 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 113.1296 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 120.0821 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -113.1677 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0246 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 103.8946 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -135.1345 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -14.8662 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -103.8644 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 14.906 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 135.1717 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0112 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 122.225 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.496 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -122.2573 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0211 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 117.2579 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.4615 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -117.3023 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0233 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 24.4315 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 138.9626 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -94.163 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -24.4488 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -138.9882 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 94.1406 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550870 1.112765 1.461457 2 6 0 0.944855 0.964191 1.277158 3 6 0 0.099699 3.426645 1.361777 4 6 0 -0.986034 2.380820 1.505469 5 1 0 -1.158102 0.225742 1.544777 6 1 0 -2.007925 2.701561 1.629341 7 6 0 1.369198 1.707604 -0.018970 8 1 0 2.451884 1.605632 -0.220707 9 6 0 0.863571 3.181162 0.031731 10 1 0 1.651620 3.937973 -0.140225 11 1 0 -0.304846 4.456821 1.390470 12 1 0 1.258023 -0.096858 1.234160 13 6 0 1.129812 3.181435 2.499703 14 1 0 1.971822 3.888324 2.413784 15 1 0 0.652154 3.388613 3.473748 16 6 0 1.631737 1.719455 2.449367 17 1 0 2.728275 1.684985 2.337539 18 1 0 1.402805 1.203417 3.398620 19 8 0 0.742973 1.138618 -1.189219 20 8 0 -0.004036 3.317104 -1.114636 21 6 0 -0.326307 2.005000 -1.612757 22 1 0 -0.291552 2.054593 -2.709309 23 1 0 -1.275271 1.664509 -1.175158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514343 0.000000 3 C 2.405663 2.604828 0.000000 4 C 1.341368 2.405681 1.514336 0.000000 5 H 1.078186 2.244851 3.444028 2.162294 0.000000 6 H 2.162283 3.444038 2.244864 1.078183 2.618975 7 C 2.496429 1.553279 2.544247 2.885178 3.320914 8 H 3.476941 2.219500 3.369439 3.924268 4.248886 9 C 2.884965 2.544142 1.553315 2.496696 3.887284 10 H 3.924047 3.369254 2.219443 3.477104 4.951205 11 H 3.353845 3.711208 1.107133 2.187927 4.319015 12 H 2.187909 1.107135 3.711210 3.353848 2.457278 13 C 2.860427 2.538700 1.554393 2.471091 3.857792 14 H 3.869706 3.301081 2.196523 3.441877 4.895519 15 H 3.267425 3.284586 2.183363 2.751987 4.123313 16 C 2.471399 1.554447 2.538600 2.860258 3.291301 17 H 3.442056 2.196484 3.300743 3.869448 4.226321 18 H 2.752756 2.183472 3.284746 3.267545 3.309203 19 O 2.949709 2.480765 3.486610 3.434222 3.452849 20 O 3.434296 3.486728 2.481005 2.950576 4.238027 21 C 3.208940 3.324265 3.324215 3.209332 3.718557 22 H 4.283640 4.313885 4.313856 4.284050 4.710930 23 H 2.789429 3.381310 3.381081 2.789717 3.079258 6 7 8 9 10 6 H 0.000000 7 C 3.887138 0.000000 8 H 4.951124 1.106031 0.000000 9 C 3.320823 1.558719 2.251390 0.000000 10 H 4.248805 2.251447 2.467127 1.106053 0.000000 11 H 2.457331 3.513850 4.280739 2.199699 2.537713 12 H 4.318997 2.199722 2.537797 3.513808 4.280621 13 C 3.291383 2.928002 3.410522 2.482292 2.795327 14 H 4.226363 3.322196 3.518762 2.720749 2.574482 15 H 3.309063 3.941957 4.479626 3.454738 3.789661 16 C 3.857994 2.482288 2.795513 2.927735 3.410015 17 H 4.895566 2.720430 2.574357 3.321509 3.517735 18 H 4.124059 3.454744 3.789706 3.941851 4.479189 19 O 4.237277 1.444087 2.019032 2.382698 3.124486 20 O 3.453097 2.382593 3.124065 1.444084 2.018948 21 C 3.718096 2.345919 3.132992 2.345955 3.133198 22 H 4.710456 3.180632 3.731105 3.180687 3.731385 23 H 3.078551 2.886494 3.847873 2.886427 3.847911 11 12 13 14 15 11 H 0.000000 12 H 4.816949 0.000000 13 C 2.217037 3.516425 0.000000 14 H 2.559996 4.216954 1.102748 0.000000 15 H 2.529222 4.187045 1.104465 1.764868 0.000000 16 C 3.516360 2.217067 1.546560 2.195658 2.189756 17 H 4.216615 2.560089 2.195619 2.330823 2.916093 18 H 4.187287 2.529144 2.189779 2.915888 2.311753 19 O 4.331650 2.768473 4.234489 4.696018 5.178223 20 O 2.768574 4.331833 3.790444 4.084123 4.635620 21 C 3.877017 3.877221 4.518474 5.004132 5.361371 22 H 4.751744 4.751934 5.515783 5.893345 6.395341 23 H 3.914228 3.914691 4.646514 5.326300 5.319759 16 17 18 19 20 16 C 0.000000 17 H 1.102765 0.000000 18 H 1.104440 1.764843 0.000000 19 O 3.790327 4.083867 4.635499 0.000000 20 O 4.234425 4.695408 5.178451 2.304210 0.000000 21 C 4.518442 5.003771 5.361554 1.439917 1.440000 22 H 5.515732 5.892933 6.395479 2.054247 2.054162 23 H 4.646600 5.326148 5.320164 2.085682 2.085851 21 22 23 21 C 0.000000 22 H 1.098224 0.000000 23 H 1.099073 1.863730 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600542 0.671001 1.469490 2 6 0 -0.723886 1.302461 0.098622 3 6 0 -0.723962 -1.302367 0.099162 4 6 0 -0.601020 -0.670367 1.469809 5 1 0 -0.523387 1.309992 2.334489 6 1 0 -0.522943 -1.308983 2.334998 7 6 0 0.427880 0.779247 -0.802687 8 1 0 0.405198 1.233276 -1.810976 9 6 0 0.427748 -0.779471 -0.802463 10 1 0 0.404751 -1.233851 -1.810612 11 1 0 -0.706903 -2.408417 0.145048 12 1 0 -0.706924 2.408531 0.144114 13 6 0 -2.040223 -0.773392 -0.536275 14 1 0 -2.156624 -1.165865 -1.560223 15 1 0 -2.901583 -1.155724 0.039681 16 6 0 -2.040113 0.773168 -0.536753 17 1 0 -2.156086 1.164958 -1.561028 18 1 0 -2.901616 1.156029 0.038590 19 8 0 1.722698 1.152036 -0.283205 20 8 0 1.722762 -1.152174 -0.283416 21 6 0 2.325388 -0.000057 0.335509 22 1 0 3.388456 -0.000130 0.059861 23 1 0 2.106365 -0.000061 1.412537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269414 1.1690445 1.0615950 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0225109334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\endo\endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057258364 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.19D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16107 -1.10572 -1.04412 -0.96523 -0.96063 Alpha occ. eigenvalues -- -0.95218 -0.85738 -0.80247 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66413 -0.63923 -0.63775 -0.61713 -0.58688 Alpha occ. eigenvalues -- -0.55833 -0.53872 -0.51920 -0.51503 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48549 -0.47211 -0.46957 -0.44222 Alpha occ. eigenvalues -- -0.41846 -0.41594 -0.38069 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03700 0.06161 0.08178 0.11363 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13297 0.13585 0.14172 0.14834 Alpha virt. eigenvalues -- 0.15502 0.16499 0.17156 0.19036 0.19120 Alpha virt. eigenvalues -- 0.19570 0.20030 0.20334 0.20881 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22444 0.22494 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159100 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122503 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122506 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159155 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854599 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854596 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.899158 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862680 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.899184 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862662 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858965 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858964 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.271151 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867846 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858610 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.271147 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867847 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858621 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483778 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483770 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773325 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865793 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884041 Mulliken charges: 1 1 C -0.159100 2 C -0.122503 3 C -0.122506 4 C -0.159155 5 H 0.145401 6 H 0.145404 7 C 0.100842 8 H 0.137320 9 C 0.100816 10 H 0.137338 11 H 0.141035 12 H 0.141036 13 C -0.271151 14 H 0.132154 15 H 0.141390 16 C -0.271147 17 H 0.132153 18 H 0.141379 19 O -0.483778 20 O -0.483770 21 C 0.226675 22 H 0.134207 23 H 0.115959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013699 2 C 0.018533 3 C 0.018529 4 C -0.013750 7 C 0.238162 9 C 0.238153 13 C 0.002393 16 C 0.002386 19 O -0.483778 20 O -0.483770 21 C 0.476841 APT charges: 1 1 C -0.180110 2 C -0.121291 3 C -0.121326 4 C -0.180183 5 H 0.162871 6 H 0.162877 7 C 0.267568 8 H 0.093265 9 C 0.267588 10 H 0.093303 11 H 0.125646 12 H 0.125650 13 C -0.278394 14 H 0.128529 15 H 0.137293 16 C -0.278385 17 H 0.128528 18 H 0.137282 19 O -0.648306 20 O -0.648292 21 C 0.472312 22 H 0.108889 23 H 0.044660 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017239 2 C 0.004360 3 C 0.004320 4 C -0.017305 7 C 0.360833 9 C 0.360891 13 C -0.012572 16 C -0.012575 19 O -0.648306 20 O -0.648292 21 C 0.625860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2778 Y= -0.0001 Z= -0.0400 Tot= 2.2782 N-N= 3.880225109334D+02 E-N=-6.996426868524D+02 KE=-3.767619949189D+01 Exact polarizability: 67.202 0.010 75.391 4.154 -0.002 58.122 Approx polarizability: 46.583 0.010 61.819 5.054 -0.001 43.061 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 --- -3.5395 -3.1499 -1.3254 -0.0031 0.0606 0.2239 Low frequencies --- 101.4588 185.1824 224.1263 Diagonal vibrational polarizability: 11.8122458 6.1720559 12.3800797 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 -- 101.4587 185.1824 224.1263 Red. masses -- 4.5745 2.5986 1.8994 Frc consts -- 0.0277 0.0525 0.0562 IR Inten -- 0.3351 7.1703 0.0618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 0.11 0.00 -0.04 0.02 0.08 -0.01 2 6 -0.07 0.03 -0.07 0.02 0.00 -0.04 -0.01 0.02 -0.03 3 6 0.07 0.03 0.07 0.02 0.00 -0.04 0.01 0.02 0.03 4 6 0.06 0.12 0.03 0.11 0.00 -0.04 -0.02 0.08 0.01 5 1 -0.11 0.17 -0.06 0.17 0.00 -0.05 0.05 0.10 -0.03 6 1 0.11 0.17 0.06 0.17 0.00 -0.05 -0.05 0.10 0.03 7 6 0.03 0.05 0.05 0.00 0.00 -0.07 -0.01 -0.04 -0.01 8 1 0.18 0.11 0.07 0.02 0.02 -0.06 0.01 -0.06 -0.02 9 6 -0.03 0.05 -0.05 0.00 0.00 -0.07 0.01 -0.04 0.01 10 1 -0.18 0.11 -0.07 0.02 -0.02 -0.06 -0.01 -0.06 0.02 11 1 0.14 0.04 0.13 0.02 0.00 -0.04 -0.01 0.02 0.10 12 1 -0.14 0.04 -0.13 0.02 0.00 -0.04 0.01 0.02 -0.10 13 6 0.00 -0.08 0.11 -0.02 0.00 0.06 0.08 -0.01 -0.14 14 1 -0.09 -0.22 0.17 -0.09 0.00 0.06 0.35 0.17 -0.24 15 1 0.06 0.00 0.24 0.02 0.00 0.12 -0.01 -0.21 -0.41 16 6 0.00 -0.08 -0.11 -0.02 0.00 0.06 -0.08 -0.01 0.14 17 1 0.09 -0.22 -0.17 -0.09 0.00 0.06 -0.35 0.17 0.24 18 1 -0.06 0.00 -0.24 0.02 0.00 0.12 0.01 -0.21 0.41 19 8 -0.03 -0.03 0.27 0.00 -0.02 -0.03 -0.04 -0.02 0.04 20 8 0.03 -0.03 -0.27 0.00 0.02 -0.03 0.04 -0.02 -0.04 21 6 0.00 -0.16 0.00 -0.21 0.00 0.22 0.00 -0.03 0.00 22 1 0.00 -0.07 0.00 -0.11 0.00 0.60 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 -0.58 0.00 0.14 0.00 -0.08 0.00 4 5 6 A A A Frequencies -- 238.9525 317.5954 352.4955 Red. masses -- 4.0483 4.6114 2.7529 Frc consts -- 0.1362 0.2741 0.2015 IR Inten -- 13.7436 0.7911 1.9256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 0.11 -0.05 0.06 0.03 0.13 0.00 0.07 2 6 0.03 0.00 0.10 -0.07 0.04 0.03 -0.03 0.00 0.09 3 6 0.03 0.00 0.10 0.07 0.04 -0.03 -0.03 0.00 0.09 4 6 -0.17 0.00 0.11 0.05 0.06 -0.03 0.13 0.00 0.07 5 1 -0.36 0.00 0.13 -0.12 0.04 0.04 0.33 0.00 0.06 6 1 -0.36 0.00 0.13 0.12 0.04 -0.04 0.33 0.00 0.06 7 6 0.00 0.00 0.05 0.05 0.19 0.06 -0.08 0.01 0.03 8 1 -0.13 -0.01 0.04 0.03 0.31 0.11 -0.12 0.00 0.03 9 6 0.00 0.00 0.05 -0.05 0.19 -0.06 -0.08 -0.01 0.03 10 1 -0.13 0.01 0.04 -0.03 0.31 -0.11 -0.12 0.00 0.03 11 1 0.04 0.00 0.11 0.26 0.04 -0.02 -0.06 0.00 0.13 12 1 0.04 0.00 0.11 -0.26 0.04 0.02 -0.06 0.00 0.13 13 6 0.07 0.00 -0.02 0.04 -0.15 -0.04 0.09 0.00 -0.14 14 1 0.17 0.00 -0.03 0.12 -0.12 -0.07 0.33 0.01 -0.18 15 1 0.02 0.00 -0.11 0.05 -0.26 -0.10 -0.04 -0.01 -0.36 16 6 0.07 0.00 -0.02 -0.04 -0.15 0.04 0.09 0.00 -0.14 17 1 0.17 0.00 -0.03 -0.12 -0.12 0.07 0.33 -0.01 -0.18 18 1 0.02 0.00 -0.11 -0.05 -0.26 0.10 -0.04 0.01 -0.36 19 8 0.11 -0.03 -0.21 0.20 -0.05 -0.12 -0.08 0.00 -0.01 20 8 0.11 0.03 -0.21 -0.20 -0.05 0.12 -0.08 0.00 -0.01 21 6 -0.07 0.00 0.04 0.00 -0.11 0.00 -0.08 0.00 -0.02 22 1 0.01 0.00 0.38 0.00 -0.31 0.00 -0.09 0.00 -0.03 23 1 -0.43 0.00 -0.04 0.00 0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 375.9440 457.3034 527.6783 Red. masses -- 3.3034 4.1014 3.5174 Frc consts -- 0.2751 0.5053 0.5770 IR Inten -- 0.3358 3.0927 0.1485 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.02 -0.04 -0.07 0.00 0.03 0.13 0.12 0.10 2 6 0.08 -0.03 -0.04 0.17 0.02 0.01 -0.08 0.06 0.13 3 6 -0.08 -0.03 0.04 0.17 -0.02 0.01 0.08 0.06 -0.13 4 6 -0.23 -0.02 0.04 -0.07 0.00 0.03 -0.13 0.12 -0.10 5 1 0.58 0.00 -0.09 -0.43 0.00 0.06 0.41 0.02 0.14 6 1 -0.58 0.00 0.09 -0.43 0.00 0.06 -0.41 0.02 -0.14 7 6 0.07 0.06 -0.04 -0.01 0.00 -0.15 -0.11 -0.02 0.07 8 1 0.13 0.04 -0.04 -0.01 0.03 -0.13 -0.23 0.04 0.10 9 6 -0.07 0.06 0.04 -0.01 0.00 -0.15 0.11 -0.02 -0.07 10 1 -0.13 0.04 0.04 -0.01 -0.03 -0.13 0.23 0.04 -0.10 11 1 0.03 -0.03 0.03 0.27 -0.02 0.03 0.13 0.06 -0.05 12 1 -0.03 -0.03 -0.03 0.27 0.02 0.03 -0.13 0.06 0.05 13 6 -0.06 -0.11 -0.01 0.18 -0.01 0.07 0.00 -0.03 0.00 14 1 -0.05 -0.11 -0.01 0.12 0.00 0.07 -0.21 -0.08 0.05 15 1 -0.10 -0.08 -0.04 0.19 0.01 0.10 0.12 -0.03 0.20 16 6 0.06 -0.11 0.01 0.18 0.01 0.07 0.00 -0.03 0.00 17 1 0.05 -0.11 0.01 0.12 0.00 0.07 0.21 -0.08 -0.05 18 1 0.10 -0.08 0.04 0.19 -0.01 0.10 -0.12 -0.03 -0.20 19 8 0.05 0.08 0.05 -0.15 0.04 0.06 -0.10 -0.09 -0.04 20 8 -0.05 0.08 -0.05 -0.15 -0.04 0.06 0.10 -0.09 0.04 21 6 0.00 0.03 0.00 -0.12 0.00 -0.06 0.00 -0.02 0.00 22 1 0.00 -0.03 0.00 -0.15 0.00 -0.18 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.02 0.00 10 11 12 A A A Frequencies -- 589.2193 621.6311 689.8890 Red. masses -- 4.2542 6.6805 6.7939 Frc consts -- 0.8702 1.5210 1.9051 IR Inten -- 0.1710 2.2289 0.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.14 -0.14 -0.02 0.01 -0.24 0.00 0.00 0.00 2 6 -0.15 0.01 -0.09 -0.01 0.36 0.00 -0.01 -0.03 -0.01 3 6 0.15 0.01 0.09 -0.01 -0.36 0.00 -0.01 0.03 -0.01 4 6 -0.08 -0.14 0.14 -0.02 -0.01 -0.24 0.00 0.00 0.00 5 1 0.36 -0.06 -0.21 0.05 -0.19 -0.08 0.08 0.01 -0.02 6 1 -0.36 -0.06 0.21 0.05 0.19 -0.08 0.08 -0.01 -0.02 7 6 -0.05 0.09 -0.04 -0.09 0.05 0.19 0.13 0.07 0.10 8 1 0.00 0.11 -0.03 -0.09 -0.19 0.07 -0.06 -0.16 0.00 9 6 0.05 0.09 0.04 -0.09 -0.05 0.19 0.13 -0.07 0.10 10 1 0.00 0.11 0.03 -0.09 0.19 0.07 -0.06 0.16 0.00 11 1 0.17 0.01 -0.08 -0.04 -0.34 0.01 -0.08 0.02 -0.02 12 1 -0.17 0.01 0.08 -0.04 0.34 0.01 -0.08 -0.02 -0.02 13 6 0.17 0.13 0.08 0.13 -0.04 0.07 -0.03 0.01 -0.01 14 1 0.24 0.06 0.10 0.02 0.06 0.05 -0.09 -0.03 0.01 15 1 0.21 0.06 0.11 0.08 0.09 0.08 0.01 0.02 0.06 16 6 -0.17 0.13 -0.08 0.13 0.04 0.07 -0.03 -0.01 -0.01 17 1 -0.24 0.06 -0.10 0.02 -0.06 0.05 -0.09 0.03 0.01 18 1 -0.21 0.06 -0.11 0.08 -0.09 0.08 0.01 -0.02 0.06 19 8 -0.01 -0.06 -0.03 -0.01 -0.01 -0.02 0.05 0.36 0.01 20 8 0.01 -0.06 0.03 -0.01 0.01 -0.02 0.05 -0.36 0.01 21 6 0.00 -0.07 0.00 -0.02 0.00 -0.01 -0.22 0.00 -0.20 22 1 0.00 -0.01 0.00 -0.02 0.00 -0.01 -0.17 0.00 0.11 23 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 -0.59 0.00 -0.26 13 14 15 A A A Frequencies -- 753.8186 787.0587 834.8433 Red. masses -- 5.4731 1.2791 1.4773 Frc consts -- 1.8324 0.4668 0.6066 IR Inten -- 0.6010 21.4346 55.5463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 2 6 0.09 0.12 -0.02 -0.01 0.02 0.01 -0.02 0.01 0.01 3 6 -0.09 0.12 0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.01 4 6 0.02 -0.06 0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 5 1 -0.27 -0.07 -0.02 -0.16 -0.03 0.01 0.67 -0.01 -0.06 6 1 0.27 -0.07 0.02 -0.16 0.03 0.01 0.67 0.01 -0.06 7 6 -0.05 0.20 -0.19 0.01 0.01 -0.03 0.02 0.00 -0.06 8 1 -0.04 0.16 -0.21 0.04 0.03 -0.02 0.03 0.07 -0.02 9 6 0.05 0.20 0.19 0.01 -0.01 -0.03 0.02 0.00 -0.06 10 1 0.04 0.16 0.21 0.04 -0.03 -0.02 0.03 -0.07 -0.02 11 1 0.04 0.11 -0.15 0.00 -0.02 -0.01 0.06 -0.01 0.01 12 1 -0.04 0.11 0.15 0.00 0.01 -0.01 0.06 0.01 0.01 13 6 -0.14 -0.08 -0.04 -0.05 0.00 0.08 0.03 -0.01 0.04 14 1 -0.08 -0.07 -0.05 0.36 0.29 -0.11 0.08 0.09 0.00 15 1 -0.21 -0.04 -0.14 -0.17 -0.29 -0.35 0.00 -0.04 -0.04 16 6 0.14 -0.08 0.04 -0.05 0.00 0.08 0.03 0.01 0.04 17 1 0.08 -0.07 0.05 0.36 -0.29 -0.11 0.08 -0.09 0.00 18 1 0.21 -0.04 0.14 -0.17 0.29 -0.35 0.00 0.04 -0.04 19 8 -0.17 -0.12 -0.03 0.01 0.01 0.01 0.01 0.00 0.01 20 8 0.17 -0.12 0.03 0.01 -0.01 0.01 0.01 0.00 0.01 21 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.32 0.00 0.01 0.00 0.01 0.01 0.00 0.02 23 1 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 893.5802 912.3655 924.6886 Red. masses -- 2.9543 2.4795 3.1997 Frc consts -- 1.3899 1.2161 1.6119 IR Inten -- 31.0963 17.3660 12.7843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.13 -0.02 0.00 -0.03 -0.01 -0.09 -0.08 2 6 0.03 0.03 -0.03 0.07 -0.10 -0.07 -0.01 0.26 0.02 3 6 -0.03 0.03 0.03 0.07 0.10 -0.07 0.01 0.26 -0.02 4 6 0.02 -0.03 0.13 -0.02 0.00 -0.03 0.01 -0.09 0.08 5 1 0.07 0.12 -0.24 0.13 0.09 -0.12 0.01 -0.21 0.03 6 1 -0.07 0.12 0.24 0.13 -0.10 -0.12 -0.01 -0.21 -0.03 7 6 -0.03 -0.03 0.21 -0.01 -0.13 0.15 -0.01 -0.10 0.02 8 1 -0.06 0.24 0.29 -0.11 -0.39 0.00 -0.01 -0.41 -0.11 9 6 0.03 -0.03 -0.21 -0.01 0.13 0.15 0.01 -0.10 -0.02 10 1 0.06 0.24 -0.29 -0.11 0.39 0.00 0.01 -0.41 0.11 11 1 0.00 0.05 0.04 0.27 0.09 -0.25 -0.04 0.22 -0.03 12 1 0.00 0.05 -0.04 0.27 -0.09 -0.25 0.04 0.22 0.03 13 6 -0.09 -0.01 0.02 0.01 0.00 0.03 0.00 -0.06 -0.03 14 1 0.13 0.01 -0.02 0.08 0.15 -0.05 -0.08 -0.16 0.02 15 1 -0.25 0.04 -0.22 0.08 -0.21 -0.03 0.12 -0.18 0.08 16 6 0.09 -0.01 -0.02 0.01 -0.01 0.03 0.00 -0.06 0.03 17 1 -0.13 0.01 0.02 0.08 -0.15 -0.05 0.08 -0.16 -0.02 18 1 0.25 0.04 0.22 0.08 0.21 -0.03 -0.12 -0.18 -0.08 19 8 -0.02 -0.05 -0.02 -0.06 -0.02 -0.03 0.04 0.04 0.02 20 8 0.02 -0.05 0.02 -0.06 0.02 -0.03 -0.04 0.04 -0.02 21 6 0.00 0.11 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 22 1 0.00 0.32 0.00 -0.05 0.00 -0.07 0.00 -0.28 0.00 23 1 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 954.6624 965.6977 966.2284 Red. masses -- 1.5861 2.2640 1.8363 Frc consts -- 0.8517 1.2440 1.0101 IR Inten -- 5.6233 0.9959 0.4327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.07 -0.01 0.00 -0.03 0.09 -0.01 0.08 2 6 0.00 0.02 -0.01 -0.06 -0.08 -0.04 0.03 0.04 -0.02 3 6 0.00 0.02 0.01 -0.06 0.07 -0.04 -0.03 0.05 0.01 4 6 0.12 0.00 -0.07 0.00 0.00 -0.02 -0.10 -0.01 -0.08 5 1 0.57 -0.10 0.07 -0.05 0.09 -0.10 -0.33 -0.19 0.24 6 1 -0.57 -0.10 -0.07 -0.07 -0.08 -0.08 0.33 -0.20 -0.25 7 6 0.00 0.00 -0.02 0.03 0.06 0.03 0.01 0.00 0.01 8 1 -0.02 -0.06 -0.05 0.04 0.11 0.05 0.09 -0.01 0.00 9 6 0.00 0.00 0.02 0.03 -0.06 0.03 -0.01 -0.01 -0.01 10 1 0.02 -0.06 0.05 0.05 -0.11 0.05 -0.09 -0.01 0.00 11 1 -0.02 0.01 -0.01 -0.54 0.06 -0.13 -0.03 0.03 0.00 12 1 0.02 0.01 0.01 -0.54 -0.06 -0.13 -0.01 0.03 -0.01 13 6 -0.03 0.00 0.07 0.11 0.14 0.06 0.04 0.00 0.12 14 1 0.26 -0.03 0.02 0.06 0.19 0.02 0.41 -0.10 0.08 15 1 -0.16 -0.01 -0.17 0.08 0.11 0.05 -0.11 -0.04 -0.16 16 6 0.03 0.00 -0.07 0.11 -0.14 0.07 -0.03 -0.01 -0.12 17 1 -0.26 -0.03 -0.02 0.09 -0.18 0.03 -0.41 -0.11 -0.08 18 1 0.16 -0.01 0.17 0.08 -0.11 0.03 0.12 -0.05 0.16 19 8 -0.01 0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.03 0.01 20 8 0.01 0.01 0.00 -0.01 0.03 -0.02 -0.01 -0.03 -0.01 21 6 0.00 -0.03 0.00 -0.05 0.00 0.02 0.00 0.07 0.00 22 1 0.00 -0.06 0.00 -0.09 -0.01 -0.22 0.00 0.19 -0.01 23 1 0.00 0.03 0.00 0.14 0.00 0.04 0.00 -0.07 0.00 22 23 24 A A A Frequencies -- 988.4940 1000.2231 1034.8066 Red. masses -- 1.8858 1.7092 2.0043 Frc consts -- 1.0857 1.0075 1.2645 IR Inten -- 42.1380 14.3768 3.5188 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.02 0.01 0.00 0.00 0.01 0.02 0.15 2 6 0.00 -0.02 0.00 -0.04 -0.01 -0.01 -0.02 0.11 -0.07 3 6 0.00 -0.02 0.00 -0.04 0.01 -0.01 -0.02 -0.11 -0.07 4 6 -0.05 0.01 0.02 0.01 0.00 0.00 0.01 -0.02 0.15 5 1 -0.19 0.06 -0.04 -0.05 0.03 -0.02 0.00 0.13 0.07 6 1 0.19 0.06 0.04 -0.05 -0.03 -0.02 0.00 -0.13 0.07 7 6 -0.07 0.01 0.03 -0.05 -0.05 -0.02 0.00 -0.02 -0.04 8 1 -0.35 -0.05 0.01 -0.04 -0.02 -0.01 0.14 -0.40 -0.22 9 6 0.07 0.01 -0.03 -0.05 0.05 -0.02 0.00 0.02 -0.04 10 1 0.35 -0.05 -0.01 -0.04 0.02 -0.01 0.14 0.40 -0.22 11 1 0.04 -0.02 -0.03 -0.08 0.01 -0.10 -0.13 -0.10 -0.29 12 1 -0.04 -0.02 0.03 -0.08 -0.01 -0.10 -0.13 0.10 -0.29 13 6 -0.04 0.00 0.05 0.05 0.04 0.02 0.00 0.02 -0.01 14 1 0.16 0.02 0.01 0.03 0.04 0.01 -0.16 0.23 -0.08 15 1 -0.17 0.05 -0.14 0.00 0.09 0.00 0.01 -0.03 -0.03 16 6 0.04 0.00 -0.05 0.05 -0.04 0.02 0.00 -0.02 -0.01 17 1 -0.16 0.02 -0.01 0.03 -0.04 0.01 -0.16 -0.23 -0.08 18 1 0.17 0.05 0.14 0.00 -0.09 0.00 0.01 0.03 -0.03 19 8 -0.03 0.08 -0.01 -0.01 0.01 0.04 0.01 0.02 -0.01 20 8 0.03 0.08 0.01 -0.01 -0.01 0.04 0.01 -0.02 -0.01 21 6 0.00 -0.18 0.00 0.16 0.00 -0.10 0.01 0.00 0.04 22 1 0.00 -0.61 0.00 0.30 0.00 0.68 -0.01 0.00 -0.06 23 1 0.00 0.23 0.00 -0.53 0.00 -0.18 0.10 0.00 0.04 25 26 27 A A A Frequencies -- 1049.7568 1062.0053 1067.8838 Red. masses -- 2.2878 1.6479 1.3006 Frc consts -- 1.4854 1.0950 0.8738 IR Inten -- 2.2560 2.9339 4.5271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.01 0.00 -0.01 0.01 -0.01 0.01 2 6 0.06 0.02 -0.04 0.09 0.01 0.00 -0.05 0.01 -0.01 3 6 0.06 -0.02 -0.04 -0.09 0.01 0.00 0.05 0.01 0.01 4 6 0.00 0.00 0.05 0.01 0.00 0.00 -0.01 -0.01 -0.01 5 1 0.04 0.09 -0.02 0.05 -0.02 0.01 -0.02 -0.06 0.05 6 1 0.04 -0.09 -0.02 -0.05 -0.02 -0.01 0.02 -0.06 -0.05 7 6 0.03 0.09 0.06 0.06 0.02 0.04 0.05 -0.01 0.00 8 1 0.28 0.25 0.12 0.00 0.24 0.12 0.25 0.03 0.01 9 6 0.03 -0.09 0.06 -0.06 0.02 -0.04 -0.05 -0.01 0.00 10 1 0.28 -0.25 0.12 0.00 0.24 -0.12 -0.25 0.03 -0.01 11 1 -0.03 -0.02 0.04 -0.44 0.00 0.04 0.28 0.01 0.06 12 1 -0.03 0.02 0.04 0.44 0.00 -0.04 -0.28 0.01 -0.06 13 6 -0.03 -0.03 -0.03 0.09 -0.02 0.00 -0.04 0.01 -0.01 14 1 -0.16 0.20 -0.10 0.02 -0.18 0.06 -0.04 0.10 -0.04 15 1 0.16 -0.30 0.06 0.16 -0.07 0.10 -0.04 0.02 -0.03 16 6 -0.03 0.03 -0.03 -0.09 -0.02 0.00 0.04 0.01 0.01 17 1 -0.16 -0.20 -0.10 -0.02 -0.18 -0.06 0.04 0.10 0.04 18 1 0.16 0.30 0.06 -0.16 -0.07 -0.10 0.04 0.02 0.03 19 8 -0.01 -0.10 0.03 -0.06 0.00 -0.01 -0.03 -0.04 0.02 20 8 -0.01 0.10 0.03 0.06 0.00 0.01 0.03 -0.04 -0.02 21 6 -0.08 0.00 -0.18 0.00 -0.04 0.00 0.00 0.07 0.00 22 1 0.00 0.00 0.12 0.00 -0.19 0.00 0.00 -0.42 0.00 23 1 -0.35 0.00 -0.18 0.00 0.45 0.00 0.00 0.68 0.00 28 29 30 A A A Frequencies -- 1081.5681 1086.5177 1108.8589 Red. masses -- 2.9709 1.5273 1.5146 Frc consts -- 2.0476 1.0623 1.0973 IR Inten -- 14.1110 14.3016 40.5916 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.01 0.00 0.02 0.01 0.03 2 6 -0.03 0.01 -0.02 -0.02 0.02 0.02 -0.07 0.01 -0.03 3 6 0.03 0.01 0.02 -0.02 -0.02 0.02 -0.07 -0.01 -0.03 4 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 5 1 -0.02 -0.12 0.09 0.01 -0.12 0.09 -0.08 0.22 -0.12 6 1 0.02 -0.12 -0.09 0.01 0.12 0.09 -0.08 -0.22 -0.12 7 6 0.19 0.01 0.10 0.09 -0.04 0.01 -0.05 -0.05 0.01 8 1 0.06 -0.25 -0.05 0.24 -0.16 -0.06 0.04 0.38 0.20 9 6 -0.19 0.01 -0.10 0.09 0.04 0.01 -0.05 0.05 0.01 10 1 -0.06 -0.25 0.05 0.24 0.16 -0.06 0.04 -0.38 0.20 11 1 0.29 0.01 0.22 0.01 -0.02 -0.19 0.30 -0.02 -0.30 12 1 -0.29 0.01 -0.23 0.01 0.02 -0.19 0.30 0.02 -0.30 13 6 0.00 0.02 -0.01 -0.02 0.01 0.02 0.04 -0.04 0.02 14 1 -0.04 0.08 -0.03 0.20 -0.29 0.11 0.00 0.01 0.00 15 1 0.02 0.01 0.02 -0.24 0.32 -0.11 -0.08 0.14 -0.04 16 6 0.00 0.02 0.01 -0.02 -0.02 0.02 0.04 0.04 0.02 17 1 0.05 0.09 0.03 0.20 0.29 0.11 0.00 -0.02 0.00 18 1 -0.03 0.01 -0.02 -0.24 -0.32 -0.11 -0.08 -0.14 -0.04 19 8 -0.09 0.06 -0.08 -0.02 -0.06 0.01 0.05 0.01 0.01 20 8 0.09 0.06 0.08 -0.02 0.06 0.01 0.05 -0.01 0.01 21 6 0.00 -0.18 0.00 -0.07 0.00 -0.09 -0.07 0.00 -0.02 22 1 0.00 0.56 0.00 -0.06 0.00 -0.05 -0.07 0.00 -0.12 23 1 0.00 -0.19 0.00 -0.15 0.00 -0.08 0.06 0.00 0.00 31 32 33 A A A Frequencies -- 1115.2609 1115.5865 1144.4363 Red. masses -- 1.3608 1.3120 1.1289 Frc consts -- 0.9972 0.9620 0.8712 IR Inten -- 0.7030 0.9063 0.3442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 0.02 -0.01 2 6 -0.05 -0.03 -0.04 0.01 -0.01 0.05 0.01 -0.01 0.03 3 6 -0.05 0.03 -0.04 -0.01 -0.01 -0.05 -0.01 -0.01 -0.03 4 6 0.00 0.01 0.01 0.00 0.02 0.03 0.00 0.02 0.01 5 1 -0.05 0.35 -0.27 -0.02 0.16 -0.12 -0.01 0.17 -0.12 6 1 -0.05 -0.35 -0.27 0.02 0.16 0.12 0.01 0.17 0.12 7 6 -0.01 0.04 0.00 0.04 -0.01 -0.01 0.03 0.00 0.01 8 1 0.16 -0.25 -0.13 0.03 -0.09 -0.04 0.04 -0.19 -0.07 9 6 -0.01 -0.04 0.00 -0.04 -0.01 0.01 -0.04 0.00 -0.01 10 1 0.16 0.25 -0.13 -0.03 -0.09 0.04 -0.04 -0.19 0.07 11 1 0.00 0.03 0.39 -0.04 -0.02 -0.37 0.11 -0.02 -0.42 12 1 0.00 -0.03 0.39 0.04 -0.02 0.37 -0.11 -0.02 0.42 13 6 0.04 -0.08 0.03 -0.01 -0.01 0.09 0.03 0.00 -0.03 14 1 0.09 -0.10 0.04 0.01 0.32 -0.06 0.12 -0.32 0.08 15 1 -0.07 0.07 -0.03 0.12 -0.41 -0.01 -0.10 0.27 -0.04 16 6 0.04 0.08 0.03 0.01 -0.01 -0.09 -0.03 0.00 0.03 17 1 0.09 0.10 0.04 0.00 0.32 0.06 -0.12 -0.32 -0.08 18 1 -0.07 -0.07 -0.03 -0.12 -0.41 0.01 0.10 0.27 0.04 19 8 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.02 0.00 0.06 0.00 0.00 0.05 0.00 23 1 -0.02 0.00 -0.01 0.00 0.06 0.00 0.00 0.10 0.00 34 35 36 A A A Frequencies -- 1145.2502 1156.0527 1183.9845 Red. masses -- 4.0556 1.7012 1.4852 Frc consts -- 3.1340 1.3396 1.2266 IR Inten -- 155.0496 6.2078 2.2883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.02 0.02 0.01 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.12 0.02 0.00 0.05 0.03 0.01 3 6 0.03 0.04 0.02 0.12 -0.02 0.00 0.05 -0.03 0.01 4 6 -0.01 0.02 -0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 5 1 0.03 -0.23 0.12 0.08 0.31 -0.22 0.01 0.20 -0.15 6 1 0.03 0.23 0.12 0.08 -0.31 -0.22 0.01 -0.20 -0.15 7 6 -0.18 -0.08 -0.05 -0.08 0.06 0.01 0.02 0.02 0.01 8 1 0.15 -0.36 -0.16 -0.09 0.03 -0.01 -0.08 0.03 0.02 9 6 -0.18 0.08 -0.05 -0.08 -0.06 0.01 0.02 -0.02 0.01 10 1 0.15 0.36 -0.16 -0.09 -0.03 -0.01 -0.08 -0.03 0.02 11 1 -0.02 0.05 0.29 -0.19 -0.04 -0.24 0.30 0.00 0.24 12 1 -0.01 -0.05 0.29 -0.19 0.04 -0.25 0.30 0.00 0.24 13 6 0.00 0.10 -0.01 -0.06 0.04 0.00 -0.04 0.13 -0.01 14 1 -0.03 0.11 -0.02 0.27 -0.35 0.10 -0.15 0.26 -0.06 15 1 0.07 -0.03 0.03 -0.04 -0.02 -0.03 -0.21 0.34 -0.11 16 6 0.00 -0.10 -0.01 -0.06 -0.04 0.00 -0.04 -0.13 -0.01 17 1 -0.03 -0.10 -0.02 0.27 0.35 0.10 -0.15 -0.26 -0.06 18 1 0.07 0.02 0.03 -0.04 0.02 -0.03 -0.21 -0.34 -0.11 19 8 0.18 -0.03 0.09 0.02 0.01 0.01 -0.02 0.00 0.00 20 8 0.18 0.03 0.09 0.02 -0.01 0.01 -0.02 0.00 0.00 21 6 -0.19 0.00 -0.12 0.01 0.00 0.01 0.01 0.00 0.00 22 1 -0.13 0.00 -0.13 0.03 0.00 0.05 0.01 0.00 0.00 23 1 0.13 0.00 -0.03 0.06 0.00 0.02 -0.03 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9459 1214.0791 1216.3943 Red. masses -- 1.8936 1.6050 1.6125 Frc consts -- 1.5931 1.3938 1.4058 IR Inten -- 0.7888 9.8554 0.6408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.04 2 6 0.16 -0.01 0.01 0.02 -0.03 -0.06 0.02 0.03 0.05 3 6 -0.16 -0.01 -0.01 0.02 0.03 -0.06 -0.02 0.03 -0.05 4 6 0.03 -0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.04 5 1 0.04 0.00 -0.01 0.04 -0.24 0.18 0.00 -0.06 0.03 6 1 -0.04 0.00 0.01 0.04 0.24 0.18 0.00 -0.06 -0.03 7 6 -0.02 0.03 0.02 -0.09 0.05 0.04 0.06 -0.10 -0.08 8 1 -0.32 -0.17 -0.06 0.57 0.08 0.02 -0.11 0.51 0.21 9 6 0.02 0.03 -0.02 -0.08 -0.05 0.04 -0.06 -0.10 0.08 10 1 0.32 -0.17 0.06 0.57 -0.08 0.02 0.11 0.50 -0.21 11 1 0.50 0.01 0.18 0.16 0.03 0.04 0.31 0.02 -0.09 12 1 -0.50 0.01 -0.18 0.16 -0.03 0.04 -0.31 0.02 0.09 13 6 0.08 0.00 0.03 0.00 0.02 0.01 0.01 0.01 0.01 14 1 -0.07 0.11 -0.01 0.09 -0.03 0.01 0.06 -0.06 0.02 15 1 0.08 -0.02 0.05 -0.05 0.10 -0.01 -0.01 0.03 -0.02 16 6 -0.08 0.00 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.01 17 1 0.08 0.11 0.01 0.09 0.03 0.01 -0.06 -0.06 -0.02 18 1 -0.08 -0.02 -0.05 -0.05 -0.10 -0.01 0.01 0.03 0.02 19 8 0.01 -0.03 0.03 -0.03 0.05 -0.04 -0.01 0.03 -0.01 20 8 -0.01 -0.03 -0.03 -0.03 -0.05 -0.04 0.01 0.03 0.01 21 6 0.00 0.04 0.00 0.06 0.00 0.05 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.04 0.00 0.05 0.00 -0.10 0.00 23 1 0.00 0.14 0.00 0.05 0.00 0.03 0.00 -0.28 0.00 40 41 42 A A A Frequencies -- 1232.1955 1234.2679 1266.0027 Red. masses -- 1.6109 1.8918 1.4284 Frc consts -- 1.4410 1.6980 1.3489 IR Inten -- 3.6782 3.3135 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 -0.05 0.02 2 6 0.07 0.00 -0.07 -0.01 -0.05 -0.06 0.00 0.01 0.12 3 6 -0.07 0.00 0.07 -0.01 0.05 -0.06 0.00 0.01 -0.12 4 6 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 -0.05 -0.02 5 1 0.02 -0.02 0.04 0.02 -0.22 0.17 -0.03 0.34 -0.27 6 1 -0.02 -0.03 -0.04 0.02 0.22 0.17 0.03 0.34 0.27 7 6 -0.08 -0.01 0.05 -0.02 0.16 0.01 0.00 0.01 -0.02 8 1 0.51 0.05 0.03 -0.41 -0.17 -0.10 0.26 -0.04 -0.04 9 6 0.08 0.00 -0.05 -0.02 -0.16 0.01 0.00 0.01 0.02 10 1 -0.50 0.05 -0.03 -0.42 0.17 -0.11 -0.26 -0.04 0.04 11 1 0.16 -0.01 -0.23 0.21 0.03 -0.22 0.00 0.03 0.39 12 1 -0.17 0.00 0.23 0.21 -0.03 -0.21 0.01 0.02 -0.39 13 6 0.03 0.00 0.00 0.02 -0.05 0.02 0.02 0.01 0.03 14 1 -0.12 0.04 0.00 -0.03 0.06 -0.01 0.02 -0.08 0.05 15 1 0.04 -0.05 0.01 -0.15 0.17 -0.10 -0.07 -0.01 -0.12 16 6 -0.03 0.00 0.00 0.02 0.05 0.02 -0.02 0.01 -0.03 17 1 0.12 0.04 0.00 -0.03 -0.06 -0.01 -0.02 -0.08 -0.05 18 1 -0.04 -0.05 -0.01 -0.15 -0.18 -0.10 0.08 -0.01 0.13 19 8 -0.04 0.03 -0.05 0.02 -0.03 0.03 -0.02 0.01 -0.02 20 8 0.04 0.03 0.05 0.02 0.03 0.03 0.02 0.01 0.02 21 6 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 22 1 0.00 -0.31 0.00 0.04 0.00 0.13 0.00 -0.18 0.00 23 1 0.00 -0.36 0.00 0.07 0.00 0.00 0.00 -0.20 0.00 43 44 45 A A A Frequencies -- 1269.8440 1284.4886 1290.7041 Red. masses -- 1.6489 1.1249 1.1235 Frc consts -- 1.5666 1.0935 1.1028 IR Inten -- 9.2925 19.2631 3.7384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.02 -0.02 0.00 0.00 0.01 2 6 -0.10 0.01 0.07 -0.02 -0.01 0.00 0.00 0.00 -0.02 3 6 -0.10 -0.01 0.07 0.02 -0.01 0.00 0.00 0.00 -0.02 4 6 0.01 0.00 -0.02 0.00 0.02 0.02 0.00 0.00 0.01 5 1 -0.05 0.09 -0.08 0.00 -0.10 0.07 0.01 -0.03 0.03 6 1 -0.05 -0.09 -0.08 0.00 -0.10 -0.07 0.01 0.03 0.03 7 6 0.02 0.07 -0.02 -0.01 -0.01 -0.01 -0.02 0.01 0.00 8 1 0.10 -0.14 -0.10 0.01 0.01 0.00 -0.06 -0.01 -0.01 9 6 0.02 -0.07 -0.02 0.01 -0.01 0.01 -0.02 -0.01 0.00 10 1 0.10 0.14 -0.10 -0.01 0.01 0.00 -0.06 0.00 -0.01 11 1 0.43 -0.01 -0.14 -0.01 -0.01 -0.02 0.02 0.00 0.03 12 1 0.43 0.01 -0.14 0.01 -0.01 0.02 0.02 0.00 0.03 13 6 0.00 0.09 -0.02 0.04 0.03 0.02 0.01 0.01 0.01 14 1 0.08 -0.17 0.06 -0.42 -0.16 0.14 -0.05 -0.09 0.05 15 1 0.25 -0.30 0.13 -0.18 -0.17 -0.42 -0.02 -0.07 -0.09 16 6 0.00 -0.09 -0.02 -0.04 0.03 -0.02 0.01 -0.01 0.01 17 1 0.09 0.17 0.06 0.42 -0.16 -0.14 -0.05 0.09 0.05 18 1 0.25 0.30 0.13 0.18 -0.17 0.42 -0.02 0.07 -0.09 19 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 20 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 21 6 0.01 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.05 22 1 0.02 0.00 0.04 0.00 0.15 0.00 -0.12 0.00 -0.65 23 1 0.02 0.00 0.00 0.00 0.14 0.00 -0.70 0.00 -0.10 46 47 48 A A A Frequencies -- 1293.3540 1293.8562 1296.3260 Red. masses -- 1.6059 1.1333 1.6183 Frc consts -- 1.5827 1.1178 1.6022 IR Inten -- 6.3666 22.8220 0.2758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.08 0.00 0.00 -0.01 0.01 -0.03 0.07 2 6 -0.02 -0.02 0.04 0.00 -0.01 0.03 -0.01 0.00 -0.07 3 6 0.02 -0.02 -0.04 0.00 0.01 0.03 0.01 0.00 0.07 4 6 0.00 0.04 0.08 0.00 0.00 -0.01 -0.01 -0.03 -0.07 5 1 0.01 -0.26 0.16 -0.01 0.03 -0.03 -0.01 0.15 -0.08 6 1 -0.01 -0.26 -0.17 -0.01 -0.03 -0.03 0.01 0.15 0.08 7 6 0.06 0.04 0.02 -0.01 0.01 -0.01 0.06 0.02 0.02 8 1 -0.08 -0.15 -0.07 0.03 -0.04 -0.03 -0.29 -0.04 -0.01 9 6 -0.06 0.04 -0.02 -0.01 -0.01 -0.01 -0.06 0.02 -0.02 10 1 0.08 -0.15 0.07 0.02 0.05 -0.03 0.29 -0.04 0.01 11 1 -0.14 -0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 -0.04 12 1 0.14 -0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 0.04 13 6 0.03 -0.04 0.02 -0.04 -0.04 -0.02 -0.04 0.07 -0.03 14 1 -0.07 0.14 -0.04 0.34 0.28 -0.17 -0.05 -0.28 0.11 15 1 -0.12 0.18 -0.06 0.13 0.25 0.39 0.13 -0.34 -0.04 16 6 -0.04 -0.03 -0.02 -0.04 0.04 -0.02 0.04 0.07 0.03 17 1 0.08 0.13 0.04 0.33 -0.28 -0.17 0.05 -0.28 -0.11 18 1 0.12 0.17 0.08 0.12 -0.26 0.39 -0.13 -0.34 0.04 19 8 -0.04 -0.02 -0.01 0.01 0.00 0.00 -0.02 -0.02 0.00 20 8 0.04 -0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 21 6 0.00 0.11 0.00 0.02 0.00 0.01 0.00 0.09 0.00 22 1 0.00 -0.52 0.00 -0.03 0.01 -0.16 0.00 -0.38 0.00 23 1 0.00 -0.48 0.00 -0.17 0.01 -0.03 0.00 -0.33 0.00 49 50 51 A A A Frequencies -- 1312.0829 1332.5518 1746.0506 Red. masses -- 1.7608 1.7888 8.3671 Frc consts -- 1.7860 1.8715 15.0292 IR Inten -- 19.8545 16.6996 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 -0.01 0.05 -0.10 0.00 0.57 -0.05 2 6 0.03 -0.05 0.14 0.02 -0.06 0.08 0.00 -0.04 0.00 3 6 0.03 0.05 0.14 -0.02 -0.06 -0.08 0.00 0.04 0.00 4 6 -0.01 0.00 -0.06 0.01 0.05 0.10 0.00 -0.57 -0.05 5 1 0.00 0.11 -0.13 0.02 -0.26 0.15 0.03 0.15 0.29 6 1 0.00 -0.11 -0.13 -0.02 -0.26 -0.15 0.02 -0.15 0.29 7 6 -0.03 0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 8 1 0.27 -0.12 -0.08 0.18 -0.08 -0.04 0.01 -0.01 -0.01 9 6 -0.03 -0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 10 1 0.27 0.12 -0.08 -0.18 -0.08 0.04 0.01 0.01 -0.01 11 1 -0.08 0.02 -0.31 0.08 -0.03 0.11 0.02 -0.01 0.24 12 1 -0.08 -0.02 -0.31 -0.08 -0.03 -0.11 0.02 0.01 0.24 13 6 0.03 -0.06 -0.01 -0.07 0.07 -0.02 0.00 -0.01 0.00 14 1 -0.39 0.16 -0.03 0.27 -0.33 0.09 -0.01 0.01 0.00 15 1 -0.13 0.04 -0.18 0.18 -0.28 0.10 0.00 0.01 0.00 16 6 0.03 0.06 -0.01 0.07 0.07 0.02 0.00 0.01 0.00 17 1 -0.39 -0.16 -0.03 -0.27 -0.33 -0.09 -0.01 -0.01 0.00 18 1 -0.13 -0.04 -0.18 -0.18 -0.28 -0.10 0.00 -0.01 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 23 1 -0.07 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2660.4554 2666.5870 2688.6342 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5439 4.5298 4.6513 IR Inten -- 22.5497 0.1304 66.8587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.03 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.03 0.06 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 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 0.02 0.00 -0.05 -0.03 0.00 0.06 14 1 0.00 0.00 0.00 0.08 0.19 0.46 -0.08 -0.19 -0.46 15 1 0.00 0.00 0.00 -0.40 -0.18 0.24 0.39 0.18 -0.23 16 6 0.00 0.00 0.00 -0.02 0.00 0.05 -0.03 0.00 0.06 17 1 0.00 0.00 0.00 -0.08 0.19 -0.46 -0.07 0.19 -0.46 18 1 0.00 0.00 0.00 0.40 -0.18 -0.24 0.39 -0.18 -0.23 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.48 0.00 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.13 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 0.01 55 56 57 A A A Frequencies -- 2695.7937 2702.4459 2705.2830 Red. masses -- 1.0673 1.0615 1.0494 Frc consts -- 4.5701 4.5676 4.5251 IR Inten -- 17.4146 69.9329 41.0175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 0.04 0.00 0.02 -0.04 0.00 -0.01 0.02 8 1 -0.03 0.28 -0.64 0.02 -0.25 0.57 -0.01 0.13 -0.28 9 6 0.00 -0.03 -0.05 0.00 -0.02 -0.04 0.00 0.01 0.02 10 1 0.03 0.28 0.65 0.02 0.25 0.57 -0.01 -0.13 -0.28 11 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 12 1 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.01 0.01 0.01 0.03 0.00 0.00 -0.01 15 1 -0.02 -0.01 0.01 -0.04 -0.02 0.02 0.02 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.01 0.01 -0.01 0.03 0.00 0.00 -0.01 18 1 0.02 -0.01 -0.01 -0.04 0.02 0.02 0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.00 -0.02 22 1 0.00 0.00 0.00 0.37 0.00 -0.09 0.76 0.00 -0.18 23 1 0.00 0.00 0.00 -0.05 0.00 0.23 -0.09 0.00 0.43 58 59 60 A A A Frequencies -- 2717.5454 2719.0010 2748.0512 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6448 4.6532 4.6805 IR Inten -- 97.8399 1.2568 27.2899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 -0.02 -0.03 0.00 0.04 0.05 0.00 0.00 0.00 6 1 0.00 -0.02 0.03 0.00 -0.04 0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.02 -0.04 0.00 -0.04 0.09 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.02 0.04 0.00 0.04 0.09 0.00 0.00 -0.01 11 1 -0.01 0.70 -0.03 -0.01 0.69 -0.03 0.00 -0.04 0.00 12 1 0.01 0.70 0.03 -0.01 -0.69 -0.03 0.00 -0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 14 1 0.00 -0.01 -0.03 0.00 -0.02 -0.05 -0.05 -0.17 -0.47 15 1 -0.02 -0.01 0.01 -0.03 -0.02 0.02 -0.39 -0.17 0.27 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 17 1 0.00 -0.01 0.03 0.00 0.02 -0.04 0.05 -0.17 0.46 18 1 0.02 -0.01 -0.01 -0.03 0.02 0.02 0.38 -0.17 -0.26 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.6995 2765.9772 2778.5970 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8299 4.9337 IR Inten -- 55.9906 93.7687 73.7398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.05 5 1 0.00 0.02 0.03 0.05 0.42 0.56 0.05 0.42 0.56 6 1 0.00 -0.02 0.03 -0.05 0.42 -0.56 0.05 -0.42 0.56 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 12 1 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.07 0.00 13 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.17 0.45 0.00 0.00 0.00 0.00 -0.01 -0.02 15 1 0.39 0.17 -0.27 0.00 0.00 0.00 -0.02 -0.01 0.01 16 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.05 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 18 1 0.39 -0.17 -0.27 0.00 0.00 0.00 -0.02 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.376591543.774531700.02791 X 0.99970 0.00000 0.02439 Y 0.00000 1.00000 -0.00002 Z -0.02439 0.00002 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05611 0.05095 Rotational constants (GHZ): 2.02694 1.16904 1.06160 Zero-point vibrational energy 485021.8 (Joules/Mol) 115.92300 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.98 266.44 322.47 343.80 456.95 (Kelvin) 507.16 540.90 657.96 759.21 847.75 894.39 992.60 1084.58 1132.40 1201.15 1285.66 1312.69 1330.42 1373.54 1389.42 1390.19 1422.22 1439.10 1488.85 1510.36 1527.99 1536.44 1556.13 1563.25 1595.40 1604.61 1605.08 1646.59 1647.76 1663.30 1703.49 1719.26 1746.79 1750.12 1772.85 1775.83 1821.49 1827.02 1848.09 1857.03 1860.85 1861.57 1865.12 1887.79 1917.24 2512.17 3827.80 3836.62 3868.34 3878.64 3888.21 3892.29 3909.94 3912.03 3953.83 3954.76 3979.62 3997.78 Zero-point correction= 0.184735 (Hartree/Particle) Thermal correction to Energy= 0.193004 Thermal correction to Enthalpy= 0.193949 Thermal correction to Gibbs Free Energy= 0.151866 Sum of electronic and zero-point Energies= 0.070678 Sum of electronic and thermal Energies= 0.078947 Sum of electronic and thermal Enthalpies= 0.079891 Sum of electronic and thermal Free Energies= 0.037809 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.112 34.988 88.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.335 29.026 18.366 Vibration 1 0.604 1.948 3.426 Vibration 2 0.631 1.860 2.276 Vibration 3 0.649 1.804 1.926 Vibration 4 0.657 1.781 1.811 Vibration 5 0.704 1.640 1.322 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.055 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.140196D-69 -69.853265 -160.843086 Total V=0 0.131457D+16 15.118783 34.812285 Vib (Bot) 0.347538D-83 -83.458997 -192.171443 Vib (Bot) 1 0.202220D+01 0.305824 0.704185 Vib (Bot) 2 0.108265D+01 0.034486 0.079408 Vib (Bot) 3 0.881016D+00 -0.055016 -0.126679 Vib (Bot) 4 0.820976D+00 -0.085670 -0.197261 Vib (Bot) 5 0.592741D+00 -0.227135 -0.522997 Vib (Bot) 6 0.522560D+00 -0.281864 -0.649015 Vib (Bot) 7 0.482297D+00 -0.316686 -0.729195 Vib (Bot) 8 0.372765D+00 -0.428564 -0.986806 Vib (Bot) 9 0.303735D+00 -0.517505 -1.191598 Vib (Bot) 10 0.256225D+00 -0.591378 -1.361698 Vib (V=0) 0.325875D+02 1.513051 3.483928 Vib (V=0) 1 0.258309D+01 0.412140 0.948988 Vib (V=0) 2 0.169253D+01 0.228536 0.526223 Vib (V=0) 3 0.151301D+01 0.179842 0.414101 Vib (V=0) 4 0.146125D+01 0.164725 0.379292 Vib (V=0) 5 0.127546D+01 0.105668 0.243309 Vib (V=0) 6 0.122324D+01 0.087510 0.201499 Vib (V=0) 7 0.119470D+01 0.077259 0.177896 Vib (V=0) 8 0.112366D+01 0.050636 0.116593 Vib (V=0) 9 0.108503D+01 0.035440 0.081604 Vib (V=0) 10 0.106183D+01 0.026054 0.059993 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547209D+06 5.738153 13.212586 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012465 -0.000010461 0.000129501 2 6 0.000002117 0.000006694 -0.000021673 3 6 0.000001695 0.000002064 -0.000016561 4 6 -0.000044474 -0.000014262 -0.000102405 5 1 0.000000556 -0.000004891 -0.000039483 6 1 0.000003928 0.000009369 0.000023406 7 6 -0.000001885 -0.000005947 0.000017553 8 1 0.000008376 -0.000018086 -0.000002434 9 6 -0.000011445 0.000008706 -0.000001055 10 1 -0.000003956 0.000010256 0.000002094 11 1 0.000001514 0.000004205 -0.000001104 12 1 0.000006390 0.000001087 -0.000000613 13 6 0.000031385 0.000002037 0.000031196 14 1 0.000000601 -0.000006718 0.000000520 15 1 0.000006843 0.000001498 0.000003690 16 6 0.000027916 0.000004160 0.000003968 17 1 -0.000005978 0.000002734 0.000004408 18 1 -0.000004443 -0.000000880 0.000003864 19 8 0.000026833 0.000028981 -0.000007939 20 8 0.000005929 -0.000048148 0.000007972 21 6 -0.000047717 0.000023301 -0.000038348 22 1 -0.000003212 -0.000008850 0.000021225 23 1 0.000011491 0.000013147 -0.000017781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129501 RMS 0.000025920 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049791 RMS 0.000010895 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 --- 0.00222 0.00425 0.00589 0.01010 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04088 0.04772 0.04967 0.05627 Eigenvalues --- 0.05808 0.06162 0.06204 0.06534 0.07039 Eigenvalues --- 0.07177 0.07191 0.07644 0.07919 0.08492 Eigenvalues --- 0.09001 0.09542 0.09741 0.09754 0.10040 Eigenvalues --- 0.14219 0.16119 0.18078 0.22177 0.23157 Eigenvalues --- 0.23591 0.24647 0.25111 0.25212 0.25389 Eigenvalues --- 0.25393 0.25540 0.25611 0.25892 0.26697 Eigenvalues --- 0.27422 0.28018 0.29403 0.30040 0.30078 Eigenvalues --- 0.30581 0.31561 0.33296 0.33946 0.34235 Eigenvalues --- 0.42129 0.46281 0.64208 Angle between quadratic step and forces= 60.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021516 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86169 0.00003 0.00000 0.00006 0.00006 2.86175 R2 2.53482 0.00001 0.00000 0.00000 0.00000 2.53482 R3 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R4 2.93527 0.00001 0.00000 0.00002 0.00002 2.93529 R5 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R6 2.93748 0.00002 0.00000 0.00004 0.00004 2.93752 R7 2.86168 0.00003 0.00000 0.00007 0.00007 2.86175 R8 2.93534 -0.00001 0.00000 -0.00005 -0.00005 2.93529 R9 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R10 2.93738 0.00005 0.00000 0.00014 0.00014 2.93752 R11 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R12 2.09009 0.00001 0.00000 0.00006 0.00006 2.09015 R13 2.94555 0.00000 0.00000 -0.00001 -0.00001 2.94554 R14 2.72893 0.00002 0.00000 0.00000 0.00000 2.72893 R15 2.09014 0.00000 0.00000 0.00002 0.00002 2.09015 R16 2.72892 0.00001 0.00000 0.00000 0.00000 2.72893 R17 2.08389 0.00000 0.00000 -0.00001 -0.00001 2.08388 R18 2.08714 0.00000 0.00000 -0.00002 -0.00002 2.08711 R19 2.92258 0.00000 0.00000 -0.00002 -0.00002 2.92255 R20 2.08392 -0.00001 0.00000 -0.00004 -0.00004 2.08388 R21 2.08709 0.00000 0.00000 0.00003 0.00003 2.08711 R22 2.72105 0.00002 0.00000 0.00007 0.00007 2.72112 R23 2.72121 -0.00002 0.00000 -0.00009 -0.00009 2.72112 R24 2.07534 -0.00002 0.00000 -0.00008 -0.00008 2.07526 R25 2.07695 -0.00002 0.00000 -0.00009 -0.00009 2.07685 A1 2.00113 0.00000 0.00000 -0.00005 -0.00005 2.00108 A2 2.07712 -0.00001 0.00000 -0.00006 -0.00006 2.07706 A3 2.20494 0.00001 0.00000 0.00011 0.00011 2.20505 A4 1.90121 0.00001 0.00000 0.00017 0.00017 1.90137 A5 1.95858 0.00000 0.00000 0.00002 0.00002 1.95860 A6 1.87235 0.00001 0.00000 -0.00005 -0.00005 1.87230 A7 1.92730 0.00000 0.00000 -0.00006 -0.00006 1.92724 A8 1.85042 -0.00001 0.00000 -0.00001 -0.00001 1.85041 A9 1.94974 0.00000 0.00000 -0.00006 -0.00006 1.94969 A10 1.90148 0.00000 0.00000 -0.00011 -0.00011 1.90137 A11 1.95862 0.00000 0.00000 -0.00002 -0.00002 1.95860 A12 1.87207 0.00001 0.00000 0.00023 0.00023 1.87230 A13 1.92723 0.00000 0.00000 0.00001 0.00001 1.92724 A14 1.85044 -0.00001 0.00000 -0.00003 -0.00003 1.85041 A15 1.94977 0.00000 0.00000 -0.00008 -0.00008 1.94969 A16 2.00111 -0.00001 0.00000 -0.00003 -0.00003 2.00108 A17 2.20492 0.00001 0.00000 0.00013 0.00013 2.20505 A18 2.07715 -0.00001 0.00000 -0.00009 -0.00009 2.07706 A19 1.95573 -0.00001 0.00000 -0.00018 -0.00018 1.95555 A20 1.91420 0.00000 0.00000 0.00002 0.00002 1.91422 A21 1.94891 0.00003 0.00000 0.00025 0.00025 1.94916 A22 1.99394 0.00001 0.00000 0.00018 0.00018 1.99413 A23 1.81353 -0.00001 0.00000 -0.00017 -0.00017 1.81336 A24 1.83193 -0.00002 0.00000 -0.00010 -0.00010 1.83183 A25 1.91429 0.00000 0.00000 -0.00007 -0.00007 1.91422 A26 1.95559 -0.00001 0.00000 -0.00003 -0.00003 1.95555 A27 1.94916 0.00001 0.00000 0.00000 0.00000 1.94916 A28 1.99400 0.00001 0.00000 0.00013 0.00013 1.99413 A29 1.83181 -0.00001 0.00000 0.00002 0.00002 1.83183 A30 1.81340 0.00000 0.00000 -0.00004 -0.00004 1.81336 A31 1.92608 0.00000 0.00000 -0.00005 -0.00005 1.92603 A32 1.90649 0.00001 0.00000 0.00006 0.00006 1.90655 A33 1.91811 -0.00001 0.00000 0.00000 0.00000 1.91811 A34 1.85323 0.00000 0.00000 0.00000 0.00000 1.85323 A35 1.93438 0.00000 0.00000 -0.00005 -0.00005 1.93433 A36 1.92451 0.00000 0.00000 0.00004 0.00004 1.92455 A37 1.91818 0.00000 0.00000 -0.00007 -0.00007 1.91811 A38 1.92594 0.00000 0.00000 0.00009 0.00009 1.92603 A39 1.90660 0.00000 0.00000 -0.00005 -0.00005 1.90655 A40 1.93431 0.00000 0.00000 0.00002 0.00002 1.93433 A41 1.92457 0.00000 0.00000 -0.00002 -0.00002 1.92455 A42 1.85320 0.00000 0.00000 0.00003 0.00003 1.85323 A43 1.90003 0.00003 0.00000 0.00012 0.00012 1.90015 A44 1.89999 0.00004 0.00000 0.00015 0.00015 1.90015 A45 1.85491 -0.00004 0.00000 -0.00013 -0.00013 1.85478 A46 1.87273 0.00001 0.00000 -0.00008 -0.00008 1.87265 A47 1.91523 0.00002 0.00000 0.00014 0.00014 1.91536 A48 1.87251 0.00002 0.00000 0.00014 0.00014 1.87265 A49 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A50 2.02513 -0.00001 0.00000 -0.00008 -0.00008 2.02505 D1 -0.98987 0.00002 0.00000 0.00048 0.00048 -0.98939 D2 -3.12950 0.00002 0.00000 0.00043 0.00043 -3.12907 D3 1.00584 0.00002 0.00000 0.00052 0.00052 1.00636 D4 2.15285 -0.00001 0.00000 -0.00077 -0.00077 2.15208 D5 0.01322 -0.00001 0.00000 -0.00082 -0.00082 0.01240 D6 -2.13462 -0.00001 0.00000 -0.00072 -0.00072 -2.13535 D7 0.00062 -0.00002 0.00000 -0.00062 -0.00062 0.00000 D8 3.14122 0.00000 0.00000 0.00024 0.00024 3.14146 D9 3.14099 0.00001 0.00000 0.00073 0.00073 -3.14146 D10 -0.00159 0.00003 0.00000 0.00159 0.00159 0.00000 D11 -3.11093 0.00001 0.00000 -0.00004 -0.00004 -3.11097 D12 0.93857 0.00000 0.00000 -0.00016 -0.00016 0.93841 D13 -1.08456 0.00001 0.00000 -0.00020 -0.00020 -1.08476 D14 -0.95259 0.00001 0.00000 0.00006 0.00006 -0.95253 D15 3.09691 0.00000 0.00000 -0.00006 -0.00006 3.09684 D16 1.07378 0.00001 0.00000 -0.00010 -0.00010 1.07368 D17 1.16232 0.00000 0.00000 -0.00005 -0.00005 1.16226 D18 -1.07137 -0.00001 0.00000 -0.00017 -0.00017 -1.07155 D19 -3.09450 0.00000 0.00000 -0.00022 -0.00022 -3.09471 D20 -0.95531 0.00000 0.00000 -0.00025 -0.00025 -0.95556 D21 -3.09369 0.00000 0.00000 -0.00029 -0.00029 -3.09398 D22 1.15837 -0.00001 0.00000 -0.00035 -0.00035 1.15803 D23 1.07421 0.00000 0.00000 -0.00009 -0.00009 1.07412 D24 -1.06417 0.00000 0.00000 -0.00013 -0.00013 -1.06430 D25 -3.09529 0.00000 0.00000 -0.00019 -0.00019 -3.09548 D26 -3.10860 0.00000 0.00000 -0.00021 -0.00021 -3.10880 D27 1.03621 0.00000 0.00000 -0.00025 -0.00025 1.03596 D28 -0.99491 0.00000 0.00000 -0.00030 -0.00030 -0.99521 D29 0.98884 0.00001 0.00000 0.00055 0.00055 0.98939 D30 -2.15184 0.00000 0.00000 -0.00024 -0.00024 -2.15208 D31 3.12860 0.00001 0.00000 0.00047 0.00047 3.12907 D32 -0.01208 -0.00001 0.00000 -0.00032 -0.00032 -0.01240 D33 -1.00688 0.00002 0.00000 0.00052 0.00052 -1.00636 D34 2.13562 0.00000 0.00000 -0.00027 -0.00027 2.13535 D35 -0.93816 0.00000 0.00000 -0.00025 -0.00025 -0.93841 D36 3.11131 -0.00001 0.00000 -0.00034 -0.00034 3.11097 D37 1.08503 0.00000 0.00000 -0.00027 -0.00027 1.08476 D38 -3.09668 0.00000 0.00000 -0.00016 -0.00016 -3.09684 D39 0.95279 0.00000 0.00000 -0.00025 -0.00025 0.95253 D40 -1.07350 0.00000 0.00000 -0.00018 -0.00018 -1.07368 D41 1.07159 0.00000 0.00000 -0.00005 -0.00005 1.07155 D42 -1.16212 0.00000 0.00000 -0.00014 -0.00014 -1.16226 D43 3.09478 0.00000 0.00000 -0.00007 -0.00007 3.09471 D44 3.09431 0.00000 0.00000 -0.00033 -0.00033 3.09398 D45 -1.15771 0.00000 0.00000 -0.00032 -0.00032 -1.15803 D46 0.95580 0.00000 0.00000 -0.00023 -0.00023 0.95556 D47 1.06460 -0.00001 0.00000 -0.00030 -0.00030 1.06430 D48 3.09577 0.00000 0.00000 -0.00029 -0.00029 3.09548 D49 -1.07391 0.00000 0.00000 -0.00021 -0.00021 -1.07412 D50 -1.03572 0.00000 0.00000 -0.00024 -0.00024 -1.03596 D51 0.99545 0.00000 0.00000 -0.00023 -0.00023 0.99521 D52 3.10895 0.00000 0.00000 -0.00015 -0.00015 3.10880 D53 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D54 2.21206 -0.00001 0.00000 0.00015 0.00015 2.21221 D55 -2.09641 -0.00001 0.00000 0.00018 0.00018 -2.09623 D56 -2.21244 0.00001 0.00000 0.00023 0.00023 -2.21221 D57 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D58 1.97448 -0.00001 0.00000 0.00026 0.00026 1.97474 D59 2.09583 0.00002 0.00000 0.00040 0.00040 2.09623 D60 -1.97515 0.00001 0.00000 0.00040 0.00040 -1.97474 D61 -0.00043 0.00001 0.00000 0.00043 0.00043 0.00000 D62 1.81330 0.00000 0.00000 -0.00019 -0.00019 1.81312 D63 -2.35854 -0.00001 0.00000 -0.00037 -0.00037 -2.35891 D64 -0.25946 0.00000 0.00000 -0.00028 -0.00028 -0.25975 D65 -1.81278 -0.00001 0.00000 -0.00034 -0.00034 -1.81312 D66 0.26016 0.00000 0.00000 -0.00041 -0.00041 0.25975 D67 2.35919 0.00000 0.00000 -0.00028 -0.00028 2.35891 D68 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D69 2.13323 0.00000 0.00000 0.00028 0.00028 2.13351 D70 -2.10305 0.00000 0.00000 0.00031 0.00031 -2.10274 D71 -2.13379 0.00000 0.00000 0.00029 0.00029 -2.13351 D72 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D73 2.04654 0.00000 0.00000 0.00040 0.00040 2.04694 D74 2.10245 0.00000 0.00000 0.00029 0.00029 2.10274 D75 -2.04731 0.00000 0.00000 0.00038 0.00038 -2.04694 D76 -0.00041 0.00000 0.00000 0.00041 0.00041 0.00000 D77 0.42641 0.00000 0.00000 0.00001 0.00001 0.42642 D78 2.42536 0.00000 0.00000 0.00007 0.00007 2.42543 D79 -1.64345 0.00000 0.00000 0.00001 0.00001 -1.64345 D80 -0.42671 0.00001 0.00000 0.00029 0.00029 -0.42642 D81 -2.42580 0.00001 0.00000 0.00037 0.00037 -2.42543 D82 1.64306 0.00001 0.00000 0.00038 0.00038 1.64345 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001042 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-1.158843D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3414 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5533 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5544 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5143 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5544 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.106 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5587 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4441 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1061 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4441 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1027 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1045 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5466 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1028 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1044 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4399 -DE/DX = 0.0 ! ! R23 R(20,21) 1.44 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6562 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.01 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.3337 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.931 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.2185 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.2777 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.4263 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0213 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.7121 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.9467 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.2205 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.2615 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.4222 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0225 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.7137 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.6553 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.3327 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0119 -DE/DX = 0.0 ! ! A19 A(2,7,8) 112.0553 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6758 -DE/DX = 0.0 ! ! A21 A(2,7,19) 111.6642 -DE/DX = 0.0 ! ! A22 A(8,7,9) 114.2445 -DE/DX = 0.0 ! ! A23 A(8,7,19) 103.9077 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9617 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6807 -DE/DX = 0.0 ! ! A26 A(3,9,10) 112.0468 -DE/DX = 0.0 ! ! A27 A(3,9,20) 111.6787 -DE/DX = 0.0 ! ! A28 A(7,9,10) 114.2477 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9552 -DE/DX = 0.0 ! ! A30 A(10,9,20) 103.9004 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.3562 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2338 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.8998 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.1821 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8317 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.2664 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.9034 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.3485 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2401 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8277 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.2697 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.1806 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.8637 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.8617 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.2786 -DE/DX = 0.0 ! ! A46 A(19,21,22) 107.2993 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.7345 -DE/DX = 0.0 ! ! A48 A(20,21,22) 107.2872 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.7422 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0312 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -56.7153 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.3071 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.6307 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 123.3491 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.7573 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.3049 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0356 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9789 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -180.0344 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0911 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -178.2433 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 53.7759 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.1406 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -54.5794 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.4397 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 61.5233 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 66.5958 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -61.3851 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -177.3015 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7354 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -177.2555 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.3699 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.5476 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -60.9725 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -177.3471 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.1095 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.3704 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.0042 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 56.6566 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -123.2912 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.2556 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.6922 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.6901 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.3621 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -53.7525 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 178.265 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.1675 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.4268 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 54.5907 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -61.5068 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 61.3976 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -66.5848 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 177.3177 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 177.2911 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.3318 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7632 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 60.9972 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 177.3743 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.5307 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.3424 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.0348 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.1298 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0087 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 126.7415 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -120.1154 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -126.7637 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0135 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 113.1296 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 120.0821 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -113.1677 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0246 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 103.8946 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -135.1345 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -14.8662 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -103.8644 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 14.906 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 135.1717 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0112 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 122.225 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.496 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -122.2573 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0211 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.2579 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.4615 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.3023 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0233 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 24.4315 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 138.9626 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -94.163 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -24.4488 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -138.9882 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 16:36:09 2018.