Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9800. 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 02-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 2\EX2_reactantsPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=120,19=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=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=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=3,19=2,28=1/1; 99/9=1/99; ---------------- EX2_reactantsPM6 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.59464 1.72537 1.0921 H 0.13262 1.35987 1.81235 C -1.90354 1.44279 1.18506 H -2.31112 0.82545 1.98178 C -2.85079 1.96252 0.19616 H -3.90877 1.85319 0.4213 C -2.41166 2.54665 -0.92974 H -3.08837 2.93713 -1.68532 C -0.94786 2.66406 -1.24431 H -0.67823 1.83696 -1.93706 H -0.74732 3.60149 -1.79852 C -0.04772 2.60498 0.00462 H 0.96625 2.26975 -0.288 H 0.07819 3.6282 0.42158 C -3.29857 -0.3091 0.81751 C -2.12729 0.37694 -1.02682 C -1.22484 -0.0086 -0.10631 H -3.7514 -1.30846 0.84295 H -2.1048 0.76472 -2.02189 H -0.16034 -0.06599 -0.03852 H -3.70111 0.43014 1.52171 O -1.86691 -0.44589 1.06182 O -3.43178 0.22255 -0.5344 Add virtual bond connecting atoms H21 and H4 Dist= 2.87D+00. Add virtual bond connecting atoms O22 and H4 Dist= 3.08D+00. The following ModRedundant input section has been read: B 1 17 F B 7 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 estimate D2E/DX2 ! ! R2 R(1,3) 1.3423 estimate D2E/DX2 ! ! R3 R(1,12) 1.5018 estimate D2E/DX2 ! ! R4 R(1,17) 2.2 Frozen ! ! R5 R(3,4) 1.0872 estimate D2E/DX2 ! ! R6 R(3,5) 1.4647 estimate D2E/DX2 ! ! R7 R(4,21) 1.5166 estimate D2E/DX2 ! ! R8 R(4,22) 1.6309 estimate D2E/DX2 ! ! R9 R(5,6) 1.0872 estimate D2E/DX2 ! ! R10 R(5,7) 1.3423 estimate D2E/DX2 ! ! R11 R(7,8) 1.0869 estimate D2E/DX2 ! ! R12 R(7,9) 1.5018 estimate D2E/DX2 ! ! R13 R(7,16) 2.1904 Frozen ! ! R14 R(9,10) 1.1121 estimate D2E/DX2 ! ! R15 R(9,11) 1.1073 estimate D2E/DX2 ! ! R16 R(9,12) 1.5406 estimate D2E/DX2 ! ! R17 R(12,13) 1.1073 estimate D2E/DX2 ! ! R18 R(12,14) 1.1121 estimate D2E/DX2 ! ! R19 R(15,18) 1.0975 estimate D2E/DX2 ! ! R20 R(15,21) 1.0975 estimate D2E/DX2 ! ! R21 R(15,22) 1.4588 estimate D2E/DX2 ! ! R22 R(15,23) 1.4588 estimate D2E/DX2 ! ! R23 R(16,17) 1.3455 estimate D2E/DX2 ! ! R24 R(16,19) 1.0682 estimate D2E/DX2 ! ! R25 R(16,23) 1.4029 estimate D2E/DX2 ! ! R26 R(17,20) 1.0682 estimate D2E/DX2 ! ! R27 R(17,22) 1.4029 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.3989 estimate D2E/DX2 ! ! A2 A(2,1,12) 115.6671 estimate D2E/DX2 ! ! A3 A(3,1,12) 121.9088 estimate D2E/DX2 ! ! A4 A(1,3,4) 122.4022 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.6091 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.9885 estimate D2E/DX2 ! ! A7 A(3,4,21) 105.6223 estimate D2E/DX2 ! ! A8 A(3,4,22) 85.8229 estimate D2E/DX2 ! ! A9 A(21,4,22) 82.8382 estimate D2E/DX2 ! ! A10 A(3,5,6) 116.9913 estimate D2E/DX2 ! ! A11 A(3,5,7) 120.6087 estimate D2E/DX2 ! ! A12 A(6,5,7) 122.3999 estimate D2E/DX2 ! ! A13 A(5,7,8) 122.3965 estimate D2E/DX2 ! ! A14 A(5,7,9) 121.9097 estimate D2E/DX2 ! ! A15 A(8,7,9) 115.6684 estimate D2E/DX2 ! ! A16 A(7,9,10) 107.9781 estimate D2E/DX2 ! ! A17 A(7,9,11) 110.3363 estimate D2E/DX2 ! ! A18 A(7,9,12) 113.3709 estimate D2E/DX2 ! ! A19 A(10,9,11) 105.9001 estimate D2E/DX2 ! ! A20 A(10,9,12) 109.5607 estimate D2E/DX2 ! ! A21 A(11,9,12) 109.4137 estimate D2E/DX2 ! ! A22 A(1,12,9) 113.3716 estimate D2E/DX2 ! ! A23 A(1,12,13) 110.3356 estimate D2E/DX2 ! ! A24 A(1,12,14) 107.9767 estimate D2E/DX2 ! ! A25 A(9,12,13) 109.4145 estimate D2E/DX2 ! ! A26 A(9,12,14) 109.5612 estimate D2E/DX2 ! ! A27 A(13,12,14) 105.9003 estimate D2E/DX2 ! ! A28 A(18,15,21) 116.5615 estimate D2E/DX2 ! ! A29 A(18,15,22) 108.4014 estimate D2E/DX2 ! ! A30 A(18,15,23) 108.4017 estimate D2E/DX2 ! ! A31 A(21,15,22) 108.4016 estimate D2E/DX2 ! ! A32 A(21,15,23) 108.4012 estimate D2E/DX2 ! ! A33 A(22,15,23) 106.2005 estimate D2E/DX2 ! ! A34 A(17,16,19) 136.6522 estimate D2E/DX2 ! ! A35 A(17,16,23) 110.6102 estimate D2E/DX2 ! ! A36 A(19,16,23) 112.7376 estimate D2E/DX2 ! ! A37 A(16,17,20) 136.6523 estimate D2E/DX2 ! ! A38 A(16,17,22) 110.6102 estimate D2E/DX2 ! ! A39 A(20,17,22) 112.7374 estimate D2E/DX2 ! ! A40 A(4,21,15) 91.9516 estimate D2E/DX2 ! ! A41 A(4,22,15) 75.7632 estimate D2E/DX2 ! ! A42 A(4,22,17) 110.5704 estimate D2E/DX2 ! ! A43 A(15,22,17) 106.2895 estimate D2E/DX2 ! ! A44 A(15,23,16) 106.2895 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.4924 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.6538 estimate D2E/DX2 ! ! D3 D(12,1,3,4) -178.5874 estimate D2E/DX2 ! ! D4 D(12,1,3,5) 1.5588 estimate D2E/DX2 ! ! D5 D(2,1,12,9) 158.394 estimate D2E/DX2 ! ! D6 D(2,1,12,13) 35.2776 estimate D2E/DX2 ! ! D7 D(2,1,12,14) -80.0266 estimate D2E/DX2 ! ! D8 D(3,1,12,9) -23.3905 estimate D2E/DX2 ! ! D9 D(3,1,12,13) -146.5069 estimate D2E/DX2 ! ! D10 D(3,1,12,14) 98.1889 estimate D2E/DX2 ! ! D11 D(1,3,4,21) -164.436 estimate D2E/DX2 ! ! D12 D(1,3,4,22) -83.0758 estimate D2E/DX2 ! ! D13 D(5,3,4,21) 15.4227 estimate D2E/DX2 ! ! D14 D(5,3,4,22) 96.783 estimate D2E/DX2 ! ! D15 D(1,3,5,6) -169.212 estimate D2E/DX2 ! ! D16 D(1,3,5,7) 10.6508 estimate D2E/DX2 ! ! D17 D(4,3,5,6) 10.9265 estimate D2E/DX2 ! ! D18 D(4,3,5,7) -169.2107 estimate D2E/DX2 ! ! D19 D(3,4,21,15) 75.9037 estimate D2E/DX2 ! ! D20 D(22,4,21,15) -7.7024 estimate D2E/DX2 ! ! D21 D(3,4,22,15) -100.371 estimate D2E/DX2 ! ! D22 D(3,4,22,17) 1.9781 estimate D2E/DX2 ! ! D23 D(21,4,22,15) 5.9675 estimate D2E/DX2 ! ! D24 D(21,4,22,17) 108.3166 estimate D2E/DX2 ! ! D25 D(3,5,7,8) 179.6459 estimate D2E/DX2 ! ! D26 D(3,5,7,9) 1.5576 estimate D2E/DX2 ! ! D27 D(6,5,7,8) -0.4989 estimate D2E/DX2 ! ! D28 D(6,5,7,9) -178.5872 estimate D2E/DX2 ! ! D29 D(5,7,9,10) 98.1901 estimate D2E/DX2 ! ! D30 D(5,7,9,11) -146.5047 estimate D2E/DX2 ! ! D31 D(5,7,9,12) -23.3892 estimate D2E/DX2 ! ! D32 D(8,7,9,10) -80.019 estimate D2E/DX2 ! ! D33 D(8,7,9,11) 35.2862 estimate D2E/DX2 ! ! D34 D(8,7,9,12) 158.4017 estimate D2E/DX2 ! ! D35 D(7,9,12,1) 32.6136 estimate D2E/DX2 ! ! D36 D(7,9,12,13) 156.2356 estimate D2E/DX2 ! ! D37 D(7,9,12,14) -88.0743 estimate D2E/DX2 ! ! D38 D(10,9,12,1) -88.0753 estimate D2E/DX2 ! ! D39 D(10,9,12,13) 35.5467 estimate D2E/DX2 ! ! D40 D(10,9,12,14) 151.2367 estimate D2E/DX2 ! ! D41 D(11,9,12,1) 156.2355 estimate D2E/DX2 ! ! D42 D(11,9,12,13) -80.1424 estimate D2E/DX2 ! ! D43 D(11,9,12,14) 35.5476 estimate D2E/DX2 ! ! D44 D(18,15,21,4) 131.5798 estimate D2E/DX2 ! ! D45 D(22,15,21,4) 9.0147 estimate D2E/DX2 ! ! D46 D(23,15,21,4) -105.855 estimate D2E/DX2 ! ! D47 D(18,15,22,4) -136.0369 estimate D2E/DX2 ! ! D48 D(18,15,22,17) 116.2947 estimate D2E/DX2 ! ! D49 D(21,15,22,4) -8.6403 estimate D2E/DX2 ! ! D50 D(21,15,22,17) -116.3087 estimate D2E/DX2 ! ! D51 D(23,15,22,4) 107.6612 estimate D2E/DX2 ! ! D52 D(23,15,22,17) -0.0072 estimate D2E/DX2 ! ! D53 D(18,15,23,16) -116.2969 estimate D2E/DX2 ! ! D54 D(21,15,23,16) 116.3065 estimate D2E/DX2 ! ! D55 D(22,15,23,16) 0.0048 estimate D2E/DX2 ! ! D56 D(19,16,17,20) -0.0009 estimate D2E/DX2 ! ! D57 D(19,16,17,22) 179.9984 estimate D2E/DX2 ! ! D58 D(23,16,17,20) 179.9965 estimate D2E/DX2 ! ! D59 D(23,16,17,22) -0.0043 estimate D2E/DX2 ! ! D60 D(17,16,23,15) -0.0005 estimate D2E/DX2 ! ! D61 D(19,16,23,15) 179.9975 estimate D2E/DX2 ! ! D62 D(16,17,22,4) -80.5538 estimate D2E/DX2 ! ! D63 D(16,17,22,15) 0.0072 estimate D2E/DX2 ! ! D64 D(20,17,22,4) 99.4457 estimate D2E/DX2 ! ! D65 D(20,17,22,15) -179.9934 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 -0.594640 1.725371 1.092103 2 1 0 0.132624 1.359865 1.812351 3 6 0 -1.903543 1.442786 1.185059 4 1 0 -2.311121 0.825445 1.981780 5 6 0 -2.850789 1.962519 0.196160 6 1 0 -3.908774 1.853193 0.421296 7 6 0 -2.411664 2.546651 -0.929744 8 1 0 -3.088374 2.937127 -1.685321 9 6 0 -0.947857 2.664059 -1.244310 10 1 0 -0.678228 1.836959 -1.937058 11 1 0 -0.747325 3.601491 -1.798515 12 6 0 -0.047716 2.604976 0.004616 13 1 0 0.966246 2.269750 -0.288001 14 1 0 0.078191 3.628205 0.421582 15 6 0 -3.298567 -0.309102 0.817506 16 6 0 -2.127291 0.376941 -1.026817 17 6 0 -1.224842 -0.008599 -0.106309 18 1 0 -3.751397 -1.308456 0.842949 19 1 0 -2.104802 0.764721 -2.021889 20 1 0 -0.160343 -0.065995 -0.038520 21 1 0 -3.701110 0.430139 1.521706 22 8 0 -1.866908 -0.445895 1.061818 23 8 0 -3.431777 0.222550 -0.534400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086861 0.000000 3 C 1.342282 2.132217 0.000000 4 H 2.132533 2.507230 1.087195 0.000000 5 C 2.439089 3.446160 1.464690 2.184632 0.000000 6 H 3.383755 4.302477 2.184655 2.458428 1.087185 7 C 2.839708 3.924404 2.439077 3.383730 1.342275 8 H 3.924429 5.009620 3.446152 4.302436 2.132201 9 C 2.542582 3.494501 2.882131 3.955584 2.487622 10 H 3.032368 3.865639 3.377038 4.364263 3.047360 11 H 3.449465 4.340224 3.859866 4.943938 3.330093 12 C 1.501818 2.202437 2.487615 3.492694 2.882128 13 H 2.153462 2.436040 3.330085 4.240172 3.859865 14 H 2.126752 2.661309 3.047331 3.999811 3.377018 15 C 3.394953 3.943126 2.269427 1.902047 2.397256 16 C 2.942295 3.759552 2.465458 3.047394 2.129126 17 C 2.200000 2.719681 2.057860 2.497148 2.573032 18 H 4.385351 4.810956 3.331807 2.815114 3.453796 19 H 3.591710 4.479025 3.284021 4.009442 2.628870 20 H 2.162386 2.354703 2.610040 3.082551 3.377638 21 H 3.392984 3.955551 2.090462 1.516577 2.197341 22 O 2.516740 2.796819 1.893052 1.630939 2.741868 23 O 3.599073 4.416524 2.604038 2.819666 1.974527 6 7 8 9 10 6 H 0.000000 7 C 2.132494 0.000000 8 H 2.507151 1.086878 0.000000 9 C 3.492675 1.501822 2.202469 0.000000 10 H 3.999815 2.126769 2.661305 1.112068 0.000000 11 H 4.240150 2.153480 2.436125 1.107310 1.771311 12 C 3.955575 2.542574 3.494541 1.540637 2.181168 13 H 4.943930 3.449462 4.340258 2.175729 2.368753 14 H 4.364236 3.032362 3.865716 2.181180 3.056782 15 C 2.281414 3.463352 4.104428 4.314697 4.365705 16 C 2.729475 2.190419 2.812803 2.582494 2.249438 17 C 3.308795 2.935285 3.826661 2.918025 2.656409 18 H 3.193522 4.449627 4.985652 5.291254 5.202542 19 H 3.226180 2.112397 2.408327 2.355979 1.786618 20 H 4.236206 3.562113 4.506003 3.086633 2.737496 21 H 1.810831 3.485958 4.116486 4.496849 4.804166 22 O 3.140906 3.635713 4.525880 3.979283 3.951916 23 O 1.949327 2.568730 2.968413 3.554546 3.486516 11 12 13 14 15 11 H 0.000000 12 C 2.175725 0.000000 13 H 2.644147 1.107302 0.000000 14 H 2.368759 1.112075 1.771313 0.000000 15 C 5.352116 4.440797 5.105022 5.202080 0.000000 16 C 3.591315 3.217550 3.701154 4.187210 2.289994 17 C 4.015512 2.868572 3.166189 3.899091 2.289994 18 H 6.333196 5.452982 6.028164 6.262102 1.097457 19 H 3.152762 3.424159 3.834425 4.351500 3.261953 20 H 4.110059 2.673692 2.605215 3.730376 3.261953 21 H 5.459505 4.514285 5.333237 5.071589 1.097459 22 O 5.080975 3.706069 4.150120 4.559781 1.458784 23 O 4.496834 4.173531 4.857401 4.983198 1.458783 16 17 18 19 20 16 C 0.000000 17 C 1.345507 0.000000 18 H 2.995716 2.995697 0.000000 19 H 1.068198 2.245395 3.900851 0.000000 20 H 2.245397 1.068199 3.900816 2.899097 0.000000 21 H 2.995782 2.995802 1.867071 3.900925 3.900960 22 O 2.259924 1.402854 2.084038 3.321360 2.065776 23 O 1.402853 2.259923 2.084041 2.065778 3.321361 21 22 23 21 H 0.000000 22 O 2.084042 0.000000 23 O 2.084036 2.333141 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 -0.943273 -1.423617 -0.410183 2 1 0 -0.926168 -2.505366 -0.306296 3 6 0 0.088743 -0.733726 -0.920786 4 1 0 1.004698 -1.216177 -1.252843 5 6 0 0.020628 0.723674 -1.049863 6 1 0 0.803789 1.204740 -1.630559 7 6 0 -0.973962 1.415257 -0.471759 8 1 0 -1.049626 2.497086 -0.544050 9 6 0 -2.032878 0.742811 0.354062 10 1 0 -1.752992 0.850585 1.424923 11 1 0 -3.001266 1.267406 0.239336 12 6 0 -2.215566 -0.749204 0.016309 13 1 0 -2.655240 -1.272627 0.887419 14 1 0 -2.954028 -0.856603 -0.808222 15 6 0 2.159029 -0.049848 -0.291086 16 6 0 0.458486 0.722827 1.033754 17 6 0 0.435475 -0.620622 1.104496 18 1 0 3.191769 -0.048028 0.080203 19 1 0 -0.101696 1.532249 1.448577 20 1 0 -0.151269 -1.362413 1.601010 21 1 0 2.028910 -0.104883 -1.379413 22 8 0 1.453958 -1.174243 0.314437 23 8 0 1.493921 1.155332 0.191844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2152443 1.3231568 1.0975831 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.782528054710 -2.690245861364 -0.775133098129 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -1.750204318472 -4.734455210828 -0.578815783759 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 0.167699492047 -1.386541820862 -1.740034103238 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 1.898603187315 -2.298241241641 -2.367530607766 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 0.038982175259 1.367546287347 -1.983953641373 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 1.518940844446 2.276627748538 -3.081309225963 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -1.840520801006 2.674448951995 -0.891494998277 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.983505180133 4.718808307635 -1.028105289743 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.841583178054 1.403710276433 0.669080812516 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -3.312674825996 1.607372845523 2.692714665918 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -5.671569892821 2.395049675465 0.452279659761 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -4.186813806206 -1.415789851588 0.030818747064 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -5.017677223412 -2.404916625399 1.676978655725 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -5.582304216522 -1.618744315271 -1.527318288437 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 4.079973592998 -0.094198247255 -0.550073171825 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 0.866413124358 1.365944936654 1.953511256638 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 0.822928162210 -1.172805618641 2.087195820429 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 6.031569632064 -0.090759356041 0.151562492931 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -0.192178418880 2.895531585514 2.737413042285 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -0.285857180429 -2.574587437192 3.025470891073 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 3.834084669747 -0.198200560940 -2.606713144830 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 2.747582339587 -2.218998361048 0.594200057022 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 2.823101245628 2.183260894589 0.362533341726 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 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 398.9588804040 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) = 0.175291478723 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 1.0046 ********************************************************************** 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 -- -1.24522 -1.09347 -1.08759 -0.99562 -0.95882 Alpha occ. eigenvalues -- -0.95301 -0.88470 -0.80944 -0.80106 -0.76756 Alpha occ. eigenvalues -- -0.69592 -0.64604 -0.61350 -0.60039 -0.58029 Alpha occ. eigenvalues -- -0.57814 -0.55236 -0.53118 -0.51728 -0.50062 Alpha occ. eigenvalues -- -0.49417 -0.49060 -0.46869 -0.46401 -0.44943 Alpha occ. eigenvalues -- -0.41776 -0.40690 -0.33830 -0.31122 -0.30050 Alpha virt. eigenvalues -- 0.02442 0.04148 0.04994 0.07529 0.08418 Alpha virt. eigenvalues -- 0.10226 0.14818 0.15475 0.15556 0.16786 Alpha virt. eigenvalues -- 0.17026 0.17693 0.17961 0.18035 0.19890 Alpha virt. eigenvalues -- 0.20950 0.21045 0.21185 0.21616 0.21990 Alpha virt. eigenvalues -- 0.22620 0.23365 0.23426 0.23802 0.24111 Alpha virt. eigenvalues -- 0.24361 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.24522 -1.09347 -1.08759 -0.99562 -0.95882 1 1 C 1S 0.13141 -0.14193 -0.27974 -0.11028 0.42057 2 1PX 0.06422 0.04220 -0.02751 -0.05804 -0.03533 3 1PY 0.05647 -0.07131 -0.07184 -0.03458 0.00767 4 1PZ 0.00637 -0.00579 -0.00949 0.07196 0.01833 5 2 H 1S 0.03941 -0.03375 -0.09869 -0.03146 0.19165 6 3 C 1S 0.26686 -0.07953 -0.23448 -0.31765 0.13089 7 1PX 0.04981 0.11627 0.07429 -0.03909 -0.11158 8 1PY 0.04685 -0.07522 0.03643 -0.04577 -0.17413 9 1PZ 0.07836 -0.00437 -0.06490 0.07295 0.05931 10 4 H 1S 0.14994 0.05288 -0.08120 -0.20217 0.03381 11 5 C 1S 0.22574 -0.24519 -0.08950 -0.27780 -0.31917 12 1PX 0.03604 0.07808 0.09227 -0.04764 0.06856 13 1PY -0.05612 -0.03155 0.05945 0.07723 -0.13097 14 1PZ 0.07594 -0.08213 -0.01131 0.05507 -0.04824 15 6 H 1S 0.09705 -0.07325 0.01373 -0.16200 -0.13354 16 7 C 1S 0.12000 -0.30786 -0.13844 -0.04067 -0.38916 17 1PX 0.05336 -0.02997 0.03207 -0.05749 -0.09372 18 1PY -0.05429 0.08016 0.06401 0.03383 0.00681 19 1PZ 0.01067 -0.02957 -0.01412 0.07933 0.02216 20 8 H 1S 0.03223 -0.10514 -0.03607 -0.00388 -0.17313 21 9 C 1S 0.07209 -0.28128 -0.20776 0.08118 -0.05743 22 1PX 0.03736 -0.06448 -0.03042 0.00123 -0.09012 23 1PY -0.01055 0.01820 0.04412 0.00741 -0.14868 24 1PZ -0.01005 0.02998 0.02323 0.03537 0.02187 25 10 H 1S 0.03983 -0.13234 -0.08984 0.06951 -0.04076 26 11 H 1S 0.01796 -0.09971 -0.07388 0.03545 -0.02233 27 12 C 1S 0.06137 -0.21864 -0.23555 0.01638 0.34793 28 1PX 0.03664 -0.04536 -0.06418 -0.02047 0.05361 29 1PY 0.01156 -0.05132 -0.02089 0.01944 -0.09503 30 1PZ -0.00261 0.00045 0.00615 0.03364 -0.02012 31 13 H 1S 0.02008 -0.08081 -0.09063 0.02090 0.16305 32 14 H 1S 0.01859 -0.08292 -0.08835 0.00025 0.14996 33 15 C 1S 0.30255 0.16046 0.15672 -0.32697 0.01163 34 1PX -0.16073 -0.02938 -0.03099 -0.01521 0.00469 35 1PY -0.00856 -0.15360 0.17582 -0.00771 0.11389 36 1PZ 0.06238 0.04601 0.05105 0.14671 0.02659 37 16 C 1S 0.28435 -0.20993 0.07689 0.35089 -0.10865 38 1PX 0.07873 0.03568 0.17785 0.03198 0.09496 39 1PY -0.08544 -0.06549 0.08983 -0.07470 -0.03720 40 1PZ -0.12132 0.06160 -0.08936 0.03851 0.00329 41 17 C 1S 0.29616 0.02630 -0.15587 0.36857 0.04003 42 1PX 0.09004 0.15483 0.03107 0.06757 -0.04404 43 1PY 0.06052 -0.11737 0.08190 0.06263 -0.07516 44 1PZ -0.14097 -0.06625 0.05469 0.01877 -0.00389 45 18 H 1S 0.07937 0.06313 0.06261 -0.12595 0.01152 46 19 H 1S 0.07425 -0.13080 -0.00120 0.13953 -0.10243 47 20 H 1S 0.07612 -0.01027 -0.10025 0.13520 0.07130 48 21 H 1S 0.13635 0.05149 0.03576 -0.24931 -0.01979 49 22 O 1S 0.40808 0.56989 -0.22850 0.17138 -0.12553 50 1PX -0.08198 0.00398 0.09477 -0.13283 -0.06897 51 1PY 0.19388 0.11410 0.01195 0.00951 -0.03365 52 1PZ -0.02042 -0.00607 -0.00872 0.23261 0.01813 53 23 O 1S 0.35465 -0.22309 0.63867 0.05568 0.26455 54 1PX -0.07847 0.10623 -0.01052 -0.13153 0.10695 55 1PY -0.18262 -0.00900 -0.13328 0.03358 -0.04503 56 1PZ 0.01228 -0.02962 0.03109 0.19887 0.01324 6 7 8 9 10 O O O O O Eigenvalues -- -0.95301 -0.88470 -0.80944 -0.80106 -0.76756 1 1 C 1S -0.12201 -0.11356 -0.07618 -0.03639 0.35601 2 1PX -0.18570 -0.02074 -0.10590 0.26525 0.02166 3 1PY -0.00608 -0.00334 0.00615 0.00079 -0.09808 4 1PZ 0.04624 0.03776 0.09300 -0.05264 -0.01948 5 2 H 1S -0.05132 -0.05003 -0.03154 -0.01913 0.22071 6 3 C 1S -0.29167 -0.06945 -0.20297 0.17655 -0.10785 7 1PX 0.02678 0.07845 -0.04487 0.02872 -0.22639 8 1PY 0.00523 0.01752 0.13926 -0.13946 -0.19946 9 1PZ -0.03851 -0.00780 0.03121 0.03961 0.08300 10 4 H 1S -0.09060 0.01928 -0.18431 0.11056 -0.11823 11 5 C 1S -0.14350 -0.16070 0.21955 -0.20181 -0.13672 12 1PX -0.04555 0.07042 -0.03085 -0.01323 -0.22050 13 1PY 0.09026 -0.06462 0.12415 -0.09005 0.17448 14 1PZ -0.00404 -0.01311 -0.04048 0.00213 0.08451 15 6 H 1S -0.05248 -0.04936 0.14359 -0.11069 -0.13677 16 7 C 1S 0.14135 -0.15733 0.13010 0.07132 0.32457 17 1PX -0.14465 -0.06748 0.08440 -0.22685 0.00281 18 1PY 0.00176 0.00534 -0.01421 0.02802 0.09640 19 1PZ 0.07178 0.07645 -0.13871 0.13122 -0.01037 20 8 H 1S 0.07026 -0.07047 0.05290 0.05442 0.20646 21 9 C 1S 0.43573 0.06910 -0.09416 0.34741 -0.15022 22 1PX -0.04413 -0.01860 0.00122 0.00120 0.16355 23 1PY -0.03129 -0.01386 -0.04952 0.18943 0.14174 24 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1.07592 23 1PY 1.00474 24 1PZ 1.08305 25 10 H 1S 0.87055 26 11 H 1S 0.86889 27 12 C 1S 1.08180 28 1PX 1.04370 29 1PY 0.99905 30 1PZ 1.12579 31 13 H 1S 0.87223 32 14 H 1S 0.85719 33 15 C 1S 1.12962 34 1PX 0.96255 35 1PY 0.69640 36 1PZ 1.02948 37 16 C 1S 1.11375 38 1PX 0.93367 39 1PY 0.98998 40 1PZ 0.98589 41 17 C 1S 1.11032 42 1PX 0.93391 43 1PY 0.96561 44 1PZ 0.99402 45 18 H 1S 0.86910 46 19 H 1S 0.80410 47 20 H 1S 0.80807 48 21 H 1S 0.85606 49 22 O 1S 1.86257 50 1PX 1.50930 51 1PY 1.40627 52 1PZ 1.63462 53 23 O 1S 1.86133 54 1PX 1.50966 55 1PY 1.39049 56 1PZ 1.63935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.197022 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859118 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.135619 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.825147 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.095571 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853443 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 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C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.872229 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857188 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.818042 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.023292 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.003852 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869096 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.804099 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.808070 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.856057 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.412761 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.400823 Mulliken charges: 1 1 C -0.197022 2 H 0.140882 3 C -0.135619 4 H 0.174853 5 C -0.095571 6 H 0.146557 7 C -0.213474 8 H 0.141677 9 C -0.246992 10 H 0.129452 11 H 0.131109 12 C -0.250343 13 H 0.127771 14 H 0.142812 15 C 0.181958 16 C -0.023292 17 C -0.003852 18 H 0.130904 19 H 0.195901 20 H 0.191930 21 H 0.143943 22 O -0.412761 23 O -0.400823 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056141 3 C 0.039234 5 C 0.050985 7 C -0.071797 9 C 0.013570 12 C 0.020240 15 C 0.456805 16 C 0.172609 17 C 0.188078 22 O -0.412761 23 O -0.400823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2930 Y= -0.1054 Z= 0.1961 Tot= 0.3680 N-N= 3.989588804040D+02 E-N=-7.204784759818D+02 KE=-3.798109628926D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.245224 -1.156012 2 O -1.093469 -1.019447 3 O -1.087593 -0.986596 4 O -0.995624 -0.982261 5 O -0.958824 -0.979496 6 O -0.953006 -0.960647 7 O -0.884697 -0.826231 8 O -0.809441 -0.765839 9 O -0.801055 -0.802613 10 O -0.767555 -0.786985 11 O -0.695922 -0.678893 12 O -0.646040 -0.627694 13 O -0.613500 -0.626468 14 O -0.600388 -0.599764 15 O -0.580294 -0.505267 16 O -0.578143 -0.529061 17 O -0.552357 -0.562977 18 O -0.531177 -0.507861 19 O -0.517281 -0.510449 20 O -0.500623 -0.488421 21 O -0.494175 -0.366636 22 O -0.490598 -0.474390 23 O -0.468694 -0.450518 24 O -0.464008 -0.488231 25 O -0.449433 -0.467910 26 O -0.417760 -0.441460 27 O -0.406899 -0.434983 28 O -0.338304 -0.330609 29 O -0.311218 -0.300017 30 O -0.300500 -0.332813 31 V 0.024424 -0.295438 32 V 0.041482 -0.264640 33 V 0.049939 -0.199722 34 V 0.075293 -0.162037 35 V 0.084177 -0.253905 36 V 0.102259 -0.141113 37 V 0.148177 -0.217700 38 V 0.154750 -0.118474 39 V 0.155564 -0.236744 40 V 0.167857 -0.222460 41 V 0.170255 -0.260552 42 V 0.176933 -0.226110 43 V 0.179605 -0.239799 44 V 0.180352 -0.232742 45 V 0.198897 -0.264334 46 V 0.209504 -0.237098 47 V 0.210448 -0.234752 48 V 0.211848 -0.257730 49 V 0.216162 -0.265153 50 V 0.219900 -0.274603 51 V 0.226196 -0.255495 52 V 0.233652 -0.270160 53 V 0.234259 -0.267019 54 V 0.238017 -0.217376 55 V 0.241107 -0.238770 56 V 0.243611 -0.239081 Total kinetic energy from orbitals=-3.798109628926D+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 0.025711713 0.032783566 0.012331603 2 1 -0.000205488 0.002176613 0.002057959 3 6 0.009864191 0.118277646 0.048447308 4 1 0.001879810 0.043364480 0.051259685 5 6 -0.009132918 0.082914204 0.030237644 6 1 -0.008767659 0.019517754 0.004822553 7 6 0.002507411 0.040930105 -0.008025413 8 1 -0.000291966 0.001736656 0.001071864 9 6 0.008488006 0.016183436 -0.000556903 10 1 0.005674912 0.004963080 -0.004325378 11 1 0.000003123 0.000434082 0.000343716 12 6 0.002772985 0.004522091 0.000046392 13 1 0.000144247 0.000754753 0.000075762 14 1 -0.000077569 -0.000067359 -0.000235635 15 6 -0.033175344 -0.067539177 -0.018704162 16 6 0.007382835 -0.058036742 -0.045411027 17 6 0.029276468 -0.053051689 -0.039481311 18 1 0.000371879 -0.000495472 -0.000596688 19 1 0.000377610 -0.015792605 -0.011568624 20 1 0.004136540 -0.011700808 -0.007350604 21 1 -0.019651194 -0.009962267 0.009980087 22 8 -0.002136281 -0.099569184 -0.013269537 23 8 -0.025153314 -0.052343162 -0.011149293 ------------------------------------------------------------------- Cartesian Forces: Max 0.118277646 RMS 0.030664428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139141497 RMS 0.025746056 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 --- 0.00533 0.00798 0.01301 0.01440 0.01667 Eigenvalues --- 0.01695 0.01928 0.01991 0.02191 0.02291 Eigenvalues --- 0.02602 0.03648 0.03805 0.03967 0.05032 Eigenvalues --- 0.05424 0.05688 0.05794 0.06111 0.07329 Eigenvalues --- 0.07941 0.08742 0.09472 0.09547 0.09652 Eigenvalues --- 0.10152 0.12200 0.15763 0.15981 0.15992 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.20985 Eigenvalues --- 0.21123 0.21212 0.21568 0.27552 0.27764 Eigenvalues --- 0.30653 0.31016 0.31649 0.32381 0.32382 Eigenvalues --- 0.32887 0.32887 0.33965 0.34685 0.35140 Eigenvalues --- 0.35176 0.35178 0.35292 0.35402 0.37459 Eigenvalues --- 0.37459 0.41343 0.44270 0.52008 0.52947 Eigenvalues --- 0.552941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.99860293D-01 EMin= 5.33093785D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.12886325 RMS(Int)= 0.00738269 Iteration 2 RMS(Cart)= 0.01191661 RMS(Int)= 0.00136647 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00136551 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00136551 Iteration 1 RMS(Cart)= 0.00059490 RMS(Int)= 0.00014446 Iteration 2 RMS(Cart)= 0.00011450 RMS(Int)= 0.00015587 Iteration 3 RMS(Cart)= 0.00002514 RMS(Int)= 0.00016111 Iteration 4 RMS(Cart)= 0.00000554 RMS(Int)= 0.00016238 Iteration 5 RMS(Cart)= 0.00000122 RMS(Int)= 0.00016266 Iteration 6 RMS(Cart)= 0.00000027 RMS(Int)= 0.00016273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05387 0.00049 0.00000 0.00050 0.00050 2.05437 R2 2.53655 0.00472 0.00000 0.00288 0.00385 2.54040 R3 2.83803 0.00094 0.00000 0.00093 0.00069 2.83872 R4 4.15740 0.09922 0.00000 0.00000 0.00000 4.15740 R5 2.05450 0.05271 0.00000 0.05101 0.04924 2.10374 R6 2.76786 0.00135 0.00000 -0.00056 -0.00186 2.76600 R7 2.86591 0.05945 0.00000 0.12472 0.12558 2.99150 R8 3.08203 0.09299 0.00000 0.16318 0.16403 3.24606 R9 2.05448 0.00757 0.00000 0.00764 0.00764 2.06213 R10 2.53653 -0.00357 0.00000 -0.00358 -0.00452 2.53201 R11 2.05390 0.00006 0.00000 0.00006 0.00006 2.05396 R12 2.83803 0.00533 0.00000 0.00604 0.00622 2.84425 R13 4.13929 0.13914 0.00000 0.00000 0.00000 4.13929 R14 2.10150 0.00038 0.00000 0.00040 0.00040 2.10191 R15 2.09251 0.00020 0.00000 0.00021 0.00021 2.09272 R16 2.91138 -0.00973 0.00000 -0.01109 -0.01109 2.90029 R17 2.09250 -0.00012 0.00000 -0.00012 -0.00012 2.09238 R18 2.10152 -0.00016 0.00000 -0.00017 -0.00017 2.10135 R19 2.07389 0.00028 0.00000 0.00029 0.00029 2.07419 R20 2.07390 0.06030 0.00000 0.06742 0.06613 2.14003 R21 2.75670 0.01401 0.00000 0.01494 0.01315 2.76985 R22 2.75670 0.01489 0.00000 0.01291 0.01344 2.77014 R23 2.54264 0.05948 0.00000 0.04643 0.04684 2.58948 R24 2.01860 0.00505 0.00000 0.00490 0.00490 2.02350 R25 2.65101 0.03240 0.00000 0.02884 0.02938 2.68039 R26 2.01860 0.00428 0.00000 0.00415 0.00415 2.02276 R27 2.65101 0.05125 0.00000 0.04482 0.04577 2.69678 A1 2.13626 -0.01090 0.00000 -0.01440 -0.01415 2.12211 A2 2.01877 -0.00967 0.00000 -0.01243 -0.01216 2.00661 A3 2.12771 0.02056 0.00000 0.02688 0.02636 2.15407 A4 2.13632 -0.03669 0.00000 -0.05633 -0.05621 2.08011 A5 2.10503 -0.01114 0.00000 -0.01471 -0.01431 2.09071 A6 2.04184 0.04777 0.00000 0.07087 0.06767 2.10950 A7 1.84346 0.04682 0.00000 0.08887 0.08551 1.92897 A8 1.49789 0.01786 0.00000 0.00209 -0.00086 1.49704 A9 1.44580 -0.03040 0.00000 -0.06839 -0.06632 1.37948 A10 2.04188 0.01649 0.00000 0.02443 0.02472 2.06661 A11 2.10502 -0.01932 0.00000 -0.02768 -0.02936 2.07566 A12 2.13628 0.00287 0.00000 0.00336 0.00359 2.13987 A13 2.13622 -0.01411 0.00000 -0.01917 -0.01959 2.11664 A14 2.12773 0.02760 0.00000 0.03805 0.03807 2.16580 A15 2.01879 -0.01306 0.00000 -0.01768 -0.01810 2.00070 A16 1.88457 0.00622 0.00000 0.01121 0.01142 1.89600 A17 1.92573 0.00330 0.00000 0.00337 0.00329 1.92902 A18 1.97870 -0.01000 0.00000 -0.01339 -0.01362 1.96508 A19 1.84831 -0.00337 0.00000 -0.00539 -0.00543 1.84288 A20 1.91219 -0.00114 0.00000 -0.00532 -0.00537 1.90682 A21 1.90963 0.00536 0.00000 0.00988 0.01012 1.91975 A22 1.97871 -0.01224 0.00000 -0.01940 -0.02033 1.95838 A23 1.92572 0.00664 0.00000 0.00667 0.00654 1.93226 A24 1.88455 0.00139 0.00000 0.00550 0.00606 1.89061 A25 1.90964 -0.00475 0.00000 -0.01028 -0.01006 1.89958 A26 1.91220 0.01164 0.00000 0.02069 0.02100 1.93320 A27 1.84831 -0.00174 0.00000 -0.00149 -0.00158 1.84673 A28 2.03438 0.01333 0.00000 0.02424 0.02519 2.05957 A29 1.89196 -0.00212 0.00000 -0.00433 -0.00396 1.88800 A30 1.89197 -0.00436 0.00000 -0.00407 -0.00331 1.88866 A31 1.89197 -0.01675 0.00000 -0.01746 -0.01783 1.87413 A32 1.89196 0.00243 0.00000 -0.00086 -0.00238 1.88958 A33 1.85355 0.00728 0.00000 0.00071 0.00027 1.85382 A34 2.38503 0.00600 0.00000 0.00547 0.00515 2.39018 A35 1.93051 -0.01358 0.00000 -0.01339 -0.01453 1.91598 A36 1.96764 0.00758 0.00000 0.00792 0.00764 1.97528 A37 2.38503 0.00108 0.00000 -0.00143 -0.00163 2.38340 A38 1.93051 -0.00809 0.00000 -0.00632 -0.00616 1.92436 A39 1.96764 0.00701 0.00000 0.00775 0.00748 1.97512 A40 1.60486 0.02365 0.00000 0.04485 0.04416 1.64902 A41 1.32232 0.02361 0.00000 0.04334 0.04239 1.36471 A42 1.92982 -0.01236 0.00000 -0.03303 -0.03418 1.89564 A43 1.85510 0.00173 0.00000 0.00379 0.00395 1.85905 A44 1.85510 0.01266 0.00000 0.01521 0.01539 1.87049 D1 -0.00859 -0.02766 0.00000 -0.07581 -0.07532 -0.08392 D2 3.13555 -0.00057 0.00000 0.00357 0.00269 3.13824 D3 -3.11694 -0.02677 0.00000 -0.07712 -0.07700 3.08924 D4 0.02721 0.00033 0.00000 0.00225 0.00101 0.02821 D5 2.76450 -0.01427 0.00000 -0.03697 -0.03720 2.72730 D6 0.61571 -0.00422 0.00000 -0.01453 -0.01451 0.60120 D7 -1.39673 -0.00647 0.00000 -0.01941 -0.01961 -1.41634 D8 -0.40824 -0.01519 0.00000 -0.03583 -0.03572 -0.44396 D9 -2.55703 -0.00513 0.00000 -0.01339 -0.01303 -2.57006 D10 1.71372 -0.00738 0.00000 -0.01828 -0.01813 1.69559 D11 -2.86995 0.06664 0.00000 0.17701 0.17527 -2.69468 D12 -1.44995 0.03468 0.00000 0.09583 0.09270 -1.35725 D13 0.26918 0.04040 0.00000 0.10024 0.09628 0.36545 D14 1.68918 0.00844 0.00000 0.01906 0.01370 1.70289 D15 -2.95331 0.00336 0.00000 0.00667 0.00516 -2.94815 D16 0.18589 0.02221 0.00000 0.05530 0.05567 0.24156 D17 0.19070 0.02915 0.00000 0.08205 0.08469 0.27539 D18 -2.95328 0.04799 0.00000 0.13068 0.13520 -2.81808 D19 1.32477 0.00406 0.00000 -0.02118 -0.03064 1.29413 D20 -0.13443 0.00166 0.00000 0.01085 0.01102 -0.12341 D21 -1.75180 -0.04768 0.00000 -0.10440 -0.10353 -1.85533 D22 0.03452 -0.03585 0.00000 -0.08019 -0.08076 -0.04624 D23 0.10415 0.00051 0.00000 -0.00686 -0.00713 0.09702 D24 1.89048 0.01234 0.00000 0.01735 0.01563 1.90612 D25 3.13541 -0.01338 0.00000 -0.03114 -0.03191 3.10351 D26 0.02719 -0.02943 0.00000 -0.07588 -0.07688 -0.04969 D27 -0.00871 0.00652 0.00000 0.02020 0.02087 0.01216 D28 -3.11693 -0.00953 0.00000 -0.02453 -0.02411 -3.14104 D29 1.71374 0.00954 0.00000 0.03078 0.03105 1.74479 D30 -2.55699 0.01079 0.00000 0.03247 0.03283 -2.52416 D31 -0.40822 0.01305 0.00000 0.03826 0.03866 -0.36956 D32 -1.39659 -0.00541 0.00000 -0.01101 -0.01112 -1.40772 D33 0.61586 -0.00416 0.00000 -0.00932 -0.00934 0.60652 D34 2.76463 -0.00190 0.00000 -0.00354 -0.00351 2.76112 D35 0.56921 -0.00012 0.00000 0.00461 0.00493 0.57414 D36 2.72683 -0.00377 0.00000 -0.00824 -0.00804 2.71879 D37 -1.53719 -0.00200 0.00000 -0.00419 -0.00392 -1.54110 D38 -1.53720 -0.00057 0.00000 0.00304 0.00319 -1.53402 D39 0.62041 -0.00421 0.00000 -0.00981 -0.00978 0.61063 D40 2.63958 -0.00245 0.00000 -0.00577 -0.00566 2.63392 D41 2.72682 0.00110 0.00000 0.00693 0.00706 2.73389 D42 -1.39875 -0.00255 0.00000 -0.00592 -0.00590 -1.40465 D43 0.62042 -0.00078 0.00000 -0.00188 -0.00178 0.61864 D44 2.29650 -0.00625 0.00000 -0.00997 -0.01030 2.28620 D45 0.15734 0.00054 0.00000 -0.00747 -0.00838 0.14896 D46 -1.84752 -0.00056 0.00000 0.00124 0.00165 -1.84587 D47 -2.37429 -0.00202 0.00000 -0.00515 -0.00577 -2.38006 D48 2.02973 0.00600 0.00000 0.02059 0.02079 2.05051 D49 -0.15080 0.00195 0.00000 0.01049 0.01105 -0.13975 D50 -2.02997 0.00996 0.00000 0.03624 0.03760 -1.99237 D51 1.87904 0.00034 0.00000 0.00133 -0.00014 1.87890 D52 -0.00013 0.00835 0.00000 0.02707 0.02641 0.02629 D53 -2.02976 -0.01305 0.00000 -0.03526 -0.03607 -2.06583 D54 2.02993 -0.02842 0.00000 -0.06225 -0.06380 1.96613 D55 0.00008 -0.01390 0.00000 -0.04191 -0.04213 -0.04205 D56 -0.00002 0.00396 0.00000 0.01314 0.01397 0.01395 D57 3.14156 0.01790 0.00000 0.04401 0.04355 -3.09807 D58 3.14153 -0.02381 0.00000 -0.05725 -0.05652 3.08501 D59 -0.00007 -0.00987 0.00000 -0.02639 -0.02694 -0.02701 D60 -0.00001 0.01485 0.00000 0.04275 0.04319 0.04318 D61 3.14155 -0.00581 0.00000 -0.00964 -0.00913 3.13242 D62 -1.40593 -0.02293 0.00000 -0.04242 -0.03961 -1.44554 D63 0.00013 0.00058 0.00000 -0.00150 -0.00056 -0.00043 D64 1.73565 -0.01256 0.00000 -0.01945 -0.01748 1.71817 D65 -3.14148 0.01095 0.00000 0.02147 0.02157 -3.11991 Item Value Threshold Converged? Maximum Force 0.082272 0.000450 NO RMS Force 0.021107 0.000300 NO Maximum Displacement 0.543385 0.001800 NO RMS Displacement 0.132805 0.001200 NO Predicted change in Energy=-1.030238D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633576 1.767401 1.122029 2 1 0 0.060333 1.372692 1.859955 3 6 0 -1.956782 1.547509 1.211296 4 1 0 -2.343212 0.880535 2.014505 5 6 0 -2.855970 2.101317 0.197792 6 1 0 -3.930681 2.069774 0.384295 7 6 0 -2.334608 2.574266 -0.942291 8 1 0 -2.969364 2.961637 -1.735010 9 6 0 -0.859367 2.632760 -1.234874 10 1 0 -0.590920 1.768957 -1.882138 11 1 0 -0.616690 3.535874 -1.828061 12 6 0 -0.003794 2.595935 0.038761 13 1 0 1.001226 2.207844 -0.216768 14 1 0 0.159308 3.622458 0.433931 15 6 0 -3.264493 -0.484415 0.849706 16 6 0 -2.301231 0.388045 -1.073661 17 6 0 -1.285627 0.127393 -0.191441 18 1 0 -3.565591 -1.538422 0.905931 19 1 0 -2.392349 0.751931 -2.076594 20 1 0 -0.218099 0.205682 -0.190074 21 1 0 -3.726529 0.240632 1.586782 22 8 0 -1.810341 -0.414645 1.019925 23 8 0 -3.541649 -0.000459 -0.505954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087125 0.000000 3 C 1.344320 2.126046 0.000000 4 H 2.122711 2.458278 1.113251 0.000000 5 C 2.429969 3.434895 1.463705 2.248039 0.000000 6 H 3.392136 4.311808 2.202946 2.567476 1.091230 7 C 2.793914 3.877126 2.415557 3.407556 1.339883 8 H 3.878759 4.962618 3.421373 4.333811 2.118662 9 C 2.520877 3.465774 2.892376 3.978763 2.514237 10 H 3.004469 3.818955 3.388798 4.363902 3.093060 11 H 3.439594 4.328877 3.871322 4.979660 3.343114 12 C 1.502185 2.194809 2.507627 3.509848 2.899111 13 H 2.158458 2.428074 3.350406 4.233863 3.880872 14 H 2.131520 2.665481 3.063910 4.034720 3.385489 15 C 3.473696 3.940040 2.443271 2.017078 2.697757 16 C 3.082978 3.892637 2.585350 3.127472 2.204457 17 C 2.200000 2.751473 2.105908 2.559669 2.552225 18 H 4.424012 4.746796 3.493492 2.928225 3.775278 19 H 3.788885 4.679467 3.410701 4.093415 2.684886 20 H 2.081634 2.375302 2.605256 3.135554 3.271427 21 H 3.480428 3.961881 2.231798 1.583032 2.479781 22 O 2.481235 2.720229 1.976895 1.717740 2.845928 23 O 3.772605 4.522979 2.803026 2.926622 2.320102 6 7 8 9 10 6 H 0.000000 7 C 2.135835 0.000000 8 H 2.492189 1.086910 0.000000 9 C 3.517334 1.505113 2.193258 0.000000 10 H 4.047371 2.138290 2.664794 1.112281 0.000000 11 H 4.245764 2.158825 2.423527 1.107419 1.767932 12 C 3.977019 2.528957 3.474853 1.534766 2.172202 13 H 4.970317 3.433429 4.317272 2.163076 2.345422 14 H 4.375078 3.035179 3.863881 2.191373 3.059818 15 C 2.680354 3.664897 4.317770 4.454985 4.437189 16 C 2.758434 2.190419 2.739920 2.672772 2.342161 17 C 3.331760 2.766102 3.640125 2.747237 2.456787 18 H 3.663942 4.673911 5.251723 5.413452 5.249834 19 H 3.187342 2.147296 2.309205 2.568276 2.077811 20 H 4.193806 3.264297 4.189460 2.719107 2.333646 21 H 2.198502 3.712075 4.360214 4.680239 4.919474 22 O 3.327492 3.613687 4.509133 3.908343 3.831067 23 O 2.286866 2.876898 3.257622 3.828812 3.705606 11 12 13 14 15 11 H 0.000000 12 C 2.178107 0.000000 13 H 2.641510 1.107237 0.000000 14 H 2.392964 1.111986 1.770132 0.000000 15 C 5.508541 4.558327 5.155772 5.362993 0.000000 16 C 3.649059 3.374978 3.866802 4.334573 2.321293 17 C 3.839758 2.791019 3.091701 3.833328 2.318234 18 H 6.474505 5.525513 6.012552 6.382190 1.097612 19 H 3.311355 3.685141 4.134608 4.588422 3.294301 20 H 3.732567 2.410726 2.344380 3.493734 3.292096 21 H 5.673700 4.669323 5.429031 5.278782 1.132454 22 O 5.014222 3.645529 4.038783 4.530023 1.465742 23 O 4.775877 4.422034 5.059441 5.263648 1.465894 16 17 18 19 20 16 C 0.000000 17 C 1.370293 0.000000 18 H 3.037872 3.029423 0.000000 19 H 1.070789 2.273473 3.939248 0.000000 20 H 2.270115 1.070396 3.930500 2.929967 0.000000 21 H 3.021782 3.022069 1.911673 3.932148 3.932877 22 O 2.295297 1.427073 2.087288 3.359771 2.093833 23 O 1.418401 2.281425 2.087900 2.086598 3.344885 21 22 23 21 H 0.000000 22 O 2.102972 0.000000 23 O 2.114675 2.344628 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011788 -1.408697 -0.349982 2 1 0 -0.986146 -2.482039 -0.179336 3 6 0 -0.004959 -0.770184 -0.971104 4 1 0 0.910937 -1.339793 -1.246801 5 6 0 -0.082442 0.675879 -1.184014 6 1 0 0.649127 1.143206 -1.845222 7 6 0 -1.008690 1.380064 -0.519577 8 1 0 -1.077374 2.459959 -0.621963 9 6 0 -2.032247 0.770817 0.400484 10 1 0 -1.687931 0.899734 1.450244 11 1 0 -2.991421 1.320102 0.332306 12 6 0 -2.261008 -0.721133 0.122527 13 1 0 -2.648043 -1.200925 1.042298 14 1 0 -3.050385 -0.862108 -0.647877 15 6 0 2.260084 -0.249448 -0.217453 16 6 0 0.589288 0.909130 0.902611 17 6 0 0.345262 -0.427925 1.077079 18 1 0 3.253318 -0.386303 0.229210 19 1 0 0.155246 1.832612 1.227228 20 1 0 -0.376509 -1.025144 1.594885 21 1 0 2.159936 -0.371538 -1.338844 22 8 0 1.341031 -1.203022 0.410590 23 8 0 1.774999 1.085674 0.144466 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2018977 1.2448444 1.0499777 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 394.2462070995 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999084 0.036165 -0.008500 0.021238 Ang= 4.91 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) = 0.106855510341 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024459957 0.031996097 0.017697860 2 1 0.000470834 0.000815121 0.002122978 3 6 -0.005672690 0.081957715 0.042710882 4 1 -0.003334542 0.039306926 0.024405154 5 6 -0.012576833 0.039646184 0.031181111 6 1 0.000707507 0.004124412 0.000713889 7 6 -0.000498759 0.036627988 -0.011452161 8 1 -0.001407032 0.002813817 -0.001179824 9 6 0.003451829 0.012064702 -0.002160844 10 1 0.003937635 0.005041891 -0.004452440 11 1 -0.000513119 0.000548461 0.000676320 12 6 0.003057893 0.007463003 0.002401811 13 1 0.001245066 0.000794986 0.001394196 14 1 -0.000696409 -0.000089543 -0.001011931 15 6 -0.013244409 -0.023295264 -0.013266258 16 6 0.010993091 -0.054221301 -0.005118090 17 6 -0.002997690 -0.056223628 -0.041210035 18 1 -0.000441405 0.002168289 -0.000022007 19 1 -0.001191178 -0.013488892 -0.004770534 20 1 0.001710345 -0.016008495 -0.008548116 21 1 -0.003227767 -0.016163418 -0.006062083 22 8 -0.001905537 -0.070456865 -0.025069763 23 8 -0.002326787 -0.015422188 0.001019887 ------------------------------------------------------------------- Cartesian Forces: Max 0.081957715 RMS 0.021773723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101254281 RMS 0.016333520 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= -6.84D-02 DEPred=-1.03D-01 R= 6.64D-01 TightC=F SS= 1.41D+00 RLast= 4.81D-01 DXNew= 5.0454D-01 1.4430D+00 Trust test= 6.64D-01 RLast= 4.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00545 0.00868 0.01294 0.01530 0.01653 Eigenvalues --- 0.01687 0.01991 0.02145 0.02266 0.02392 Eigenvalues --- 0.02624 0.03604 0.03740 0.03922 0.05433 Eigenvalues --- 0.05628 0.05684 0.05813 0.06656 0.07339 Eigenvalues --- 0.08024 0.09357 0.09385 0.09520 0.10020 Eigenvalues --- 0.10823 0.12104 0.15596 0.15953 0.15970 Eigenvalues --- 0.15990 0.15993 0.15999 0.19159 0.20855 Eigenvalues --- 0.21052 0.21496 0.25541 0.27770 0.29199 Eigenvalues --- 0.30915 0.31557 0.32381 0.32382 0.32886 Eigenvalues --- 0.32887 0.33631 0.33961 0.35047 0.35163 Eigenvalues --- 0.35177 0.35184 0.35423 0.37377 0.37459 Eigenvalues --- 0.38977 0.41544 0.49453 0.52495 0.55332 Eigenvalues --- 0.665491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.60386060D-01 EMin= 5.45177859D-03 Quartic linear search produced a step of 0.85125. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.932 Iteration 1 RMS(Cart)= 0.18422607 RMS(Int)= 0.03000937 Iteration 2 RMS(Cart)= 0.06091747 RMS(Int)= 0.00611497 Iteration 3 RMS(Cart)= 0.00561465 RMS(Int)= 0.00507197 Iteration 4 RMS(Cart)= 0.00003184 RMS(Int)= 0.00507193 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00507193 Iteration 1 RMS(Cart)= 0.00115584 RMS(Int)= 0.00012756 Iteration 2 RMS(Cart)= 0.00004119 RMS(Int)= 0.00012977 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00013000 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00013003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05437 0.00145 0.00042 0.00372 0.00415 2.05851 R2 2.54040 0.00429 0.00328 0.00515 0.00845 2.54885 R3 2.83872 0.00808 0.00059 0.02249 0.02196 2.86068 R4 4.15740 0.08160 0.00000 0.00000 0.00000 4.15740 R5 2.10374 0.01757 0.04191 0.03043 0.06802 2.17175 R6 2.76600 -0.00456 -0.00158 -0.01327 -0.01723 2.74877 R7 2.99150 0.02384 0.10690 0.11365 0.22697 3.21847 R8 3.24606 0.07780 0.13963 0.35443 0.48690 3.73296 R9 2.06213 -0.00069 0.00651 -0.00402 0.00249 2.06461 R10 2.53201 0.00258 -0.00385 0.00533 0.00113 2.53315 R11 2.05396 0.00269 0.00005 0.00716 0.00721 2.06117 R12 2.84425 0.00589 0.00529 0.01577 0.02016 2.86441 R13 4.13929 0.10125 0.00000 0.00000 0.00000 4.13929 R14 2.10191 -0.00037 0.00034 -0.00117 -0.00083 2.10108 R15 2.09272 -0.00003 0.00018 -0.00013 0.00004 2.09276 R16 2.90029 0.00467 -0.00944 0.01744 0.00874 2.90903 R17 2.09238 0.00053 -0.00010 0.00152 0.00141 2.09379 R18 2.10135 -0.00054 -0.00014 -0.00149 -0.00163 2.09971 R19 2.07419 -0.00196 0.00025 -0.00545 -0.00520 2.06898 R20 2.14003 0.01308 0.05629 0.03116 0.08370 2.22373 R21 2.76985 0.00148 0.01119 0.00115 0.00372 2.77357 R22 2.77014 0.00225 0.01144 0.00411 0.01546 2.78559 R23 2.58948 0.00445 0.03987 -0.00338 0.03989 2.62936 R24 2.02350 -0.00001 0.00417 -0.00143 0.00274 2.02623 R25 2.68039 0.01611 0.02501 0.03256 0.05825 2.73864 R26 2.02276 0.00052 0.00353 0.00016 0.00369 2.02645 R27 2.69678 0.00947 0.03896 0.00409 0.04387 2.74065 A1 2.12211 -0.00142 -0.01205 -0.00109 -0.01392 2.10819 A2 2.00661 -0.00027 -0.01035 0.00341 -0.00723 1.99938 A3 2.15407 0.00160 0.02244 -0.00295 0.02048 2.17456 A4 2.08011 0.02961 -0.04785 0.14247 0.08115 2.16126 A5 2.09071 0.00124 -0.01219 0.00452 -0.01124 2.07947 A6 2.10950 -0.03208 0.05760 -0.15631 -0.10279 2.00671 A7 1.92897 -0.01218 0.07279 -0.13192 -0.06048 1.86849 A8 1.49704 0.03458 -0.00073 0.13937 0.10898 1.60601 A9 1.37948 -0.02336 -0.05645 -0.10766 -0.14895 1.23053 A10 2.06661 0.00380 0.02104 0.00822 0.02704 2.09365 A11 2.07566 -0.00583 -0.02499 -0.01563 -0.04761 2.02805 A12 2.13987 0.00143 0.00305 0.00335 0.00584 2.14571 A13 2.11664 -0.00394 -0.01667 -0.00969 -0.02772 2.08891 A14 2.16580 0.00793 0.03241 0.01977 0.04812 2.21392 A15 2.00070 -0.00411 -0.01540 -0.01089 -0.02814 1.97256 A16 1.89600 0.00374 0.00972 0.01490 0.02560 1.92159 A17 1.92902 0.00017 0.00280 -0.00108 0.00198 1.93099 A18 1.96508 -0.00344 -0.01159 -0.00772 -0.02151 1.94357 A19 1.84288 -0.00242 -0.00462 -0.01160 -0.01641 1.82647 A20 1.90682 -0.00239 -0.00457 -0.01466 -0.01882 1.88800 A21 1.91975 0.00435 0.00862 0.01962 0.02943 1.94918 A22 1.95838 -0.00463 -0.01730 -0.01491 -0.03773 1.92066 A23 1.93226 0.00240 0.00557 0.00284 0.00830 1.94056 A24 1.89061 0.00048 0.00516 0.00567 0.01337 1.90398 A25 1.89958 -0.00295 -0.00857 -0.01526 -0.02447 1.87511 A26 1.93320 0.00592 0.01788 0.02498 0.04652 1.97972 A27 1.84673 -0.00088 -0.00135 -0.00214 -0.00391 1.84281 A28 2.05957 -0.00120 0.02144 -0.01277 0.01458 2.07415 A29 1.88800 -0.00175 -0.00337 -0.01046 -0.01261 1.87539 A30 1.88866 0.00417 -0.00282 0.02627 0.02504 1.91370 A31 1.87413 -0.00030 -0.01518 0.01697 -0.00407 1.87006 A32 1.88958 0.00316 -0.00203 0.01002 0.00274 1.89232 A33 1.85382 -0.00465 0.00023 -0.03368 -0.03244 1.82137 A34 2.39018 0.00438 0.00439 0.01236 0.01122 2.40140 A35 1.91598 -0.00509 -0.01237 -0.01077 -0.02716 1.88882 A36 1.97528 -0.00027 0.00650 -0.00814 -0.00599 1.96929 A37 2.38340 -0.00098 -0.00139 -0.00066 -0.00200 2.38141 A38 1.92436 -0.00216 -0.00524 -0.01431 -0.02045 1.90390 A39 1.97512 0.00302 0.00637 0.01419 0.01977 1.99489 A40 1.64902 0.01995 0.03759 0.08136 0.11371 1.76273 A41 1.36471 0.00252 0.03609 0.00003 0.03165 1.39636 A42 1.89564 -0.00087 -0.02909 -0.01613 -0.05079 1.84485 A43 1.85905 0.00651 0.00336 0.03620 0.03972 1.89877 A44 1.87049 0.00510 0.01310 0.02059 0.03204 1.90253 D1 -0.08392 -0.01722 -0.06412 -0.11980 -0.19533 -0.27925 D2 3.13824 0.00153 0.00229 0.01828 0.02282 -3.12213 D3 3.08924 -0.01358 -0.06555 -0.09435 -0.17470 2.91454 D4 0.02821 0.00518 0.00086 0.04373 0.04345 0.07166 D5 2.72730 -0.00783 -0.03167 -0.05088 -0.08760 2.63970 D6 0.60120 -0.00251 -0.01235 -0.02287 -0.03696 0.56424 D7 -1.41634 -0.00305 -0.01669 -0.02513 -0.04476 -1.46110 D8 -0.44396 -0.01128 -0.03040 -0.07486 -0.10724 -0.55119 D9 -2.57006 -0.00596 -0.01109 -0.04685 -0.05659 -2.62665 D10 1.69559 -0.00650 -0.01543 -0.04911 -0.06440 1.63119 D11 -2.69468 0.02708 0.14920 0.19155 0.34231 -2.35237 D12 -1.35725 0.01776 0.07891 0.15307 0.23036 -1.12689 D13 0.36545 0.00974 0.08195 0.05977 0.13628 0.50173 D14 1.70289 0.00041 0.01167 0.02129 0.02432 1.72721 D15 -2.94815 -0.00341 0.00439 -0.03120 -0.02897 -2.97711 D16 0.24156 0.01031 0.04739 0.06104 0.10729 0.34885 D17 0.27539 0.01273 0.07209 0.09505 0.16215 0.43754 D18 -2.81808 0.02646 0.11509 0.18729 0.29841 -2.51968 D19 1.29413 0.02759 -0.02608 0.11010 0.06133 1.35546 D20 -0.12341 -0.00391 0.00938 -0.03233 -0.02232 -0.14573 D21 -1.85533 0.02053 -0.08813 0.17837 0.09734 -1.75799 D22 -0.04624 0.02831 -0.06875 0.21903 0.15351 0.10727 D23 0.09702 0.00341 -0.00607 0.02612 0.01929 0.11631 D24 1.90612 0.01119 0.01331 0.06678 0.07546 1.98158 D25 3.10351 -0.00703 -0.02716 -0.04011 -0.06851 3.03499 D26 -0.04969 -0.01955 -0.06544 -0.13111 -0.20055 -0.25024 D27 0.01216 0.00724 0.01776 0.05609 0.07166 0.08382 D28 -3.14104 -0.00528 -0.02052 -0.03491 -0.06038 3.08177 D29 1.74479 0.00995 0.02643 0.08006 0.10808 1.85287 D30 -2.52416 0.00929 0.02795 0.07408 0.10424 -2.41991 D31 -0.36956 0.01260 0.03291 0.09325 0.12835 -0.24121 D32 -1.40772 -0.00183 -0.00947 -0.00551 -0.01654 -1.42425 D33 0.60652 -0.00249 -0.00795 -0.01149 -0.02038 0.58615 D34 2.76112 0.00082 -0.00299 0.00768 0.00373 2.76485 D35 0.57414 0.00020 0.00419 0.00388 0.00970 0.58384 D36 2.71879 -0.00194 -0.00684 -0.01328 -0.01985 2.69894 D37 -1.54110 -0.00140 -0.00333 -0.01075 -0.01338 -1.55448 D38 -1.53402 -0.00062 0.00271 0.00023 0.00402 -1.53000 D39 0.61063 -0.00277 -0.00832 -0.01693 -0.02553 0.58510 D40 2.63392 -0.00223 -0.00482 -0.01440 -0.01906 2.61487 D41 2.73389 0.00120 0.00601 0.01154 0.01842 2.75231 D42 -1.40465 -0.00094 -0.00503 -0.00563 -0.01112 -1.41578 D43 0.61864 -0.00040 -0.00152 -0.00310 -0.00465 0.61399 D44 2.28620 0.00411 -0.00877 0.04414 0.03509 2.32129 D45 0.14896 0.00755 -0.00713 0.05311 0.04506 0.19402 D46 -1.84587 0.01155 0.00140 0.07879 0.08332 -1.76255 D47 -2.38006 -0.00168 -0.00491 -0.02742 -0.03382 -2.41387 D48 2.05051 -0.00054 0.01770 -0.00570 0.01560 2.06612 D49 -0.13975 -0.00454 0.00940 -0.03887 -0.02671 -0.16646 D50 -1.99237 -0.00339 0.03201 -0.01715 0.02271 -1.96966 D51 1.87890 -0.00331 -0.00012 -0.03572 -0.04075 1.83815 D52 0.02629 -0.00217 0.02248 -0.01400 0.00867 0.03496 D53 -2.06583 -0.00103 -0.03070 -0.00684 -0.04038 -2.10621 D54 1.96613 -0.00458 -0.05431 -0.01583 -0.07912 1.88701 D55 -0.04205 -0.00341 -0.03587 -0.02335 -0.05982 -0.10187 D56 0.01395 0.00449 0.01189 0.03107 0.04453 0.05848 D57 -3.09807 0.01036 0.03707 0.06845 0.10644 -2.99163 D58 3.08501 -0.01547 -0.04812 -0.10235 -0.14600 2.93901 D59 -0.02701 -0.00960 -0.02293 -0.06497 -0.08409 -0.11110 D60 0.04318 0.00811 0.03677 0.05509 0.09152 0.13470 D61 3.13242 -0.00644 -0.00777 -0.04300 -0.04614 3.08628 D62 -1.44554 0.00283 -0.03372 0.04165 0.01648 -1.42906 D63 -0.00043 0.00730 -0.00047 0.04848 0.04726 0.04683 D64 1.71817 0.00727 -0.01488 0.06975 0.06349 1.78166 D65 -3.11991 0.01175 0.01836 0.07658 0.09427 -3.02564 Item Value Threshold Converged? Maximum Force 0.067767 0.000450 NO RMS Force 0.011762 0.000300 NO Maximum Displacement 1.075214 0.001800 NO RMS Displacement 0.230841 0.001200 NO Predicted change in Energy=-1.044001D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656913 1.812807 1.099386 2 1 0 0.078963 1.358228 1.761548 3 6 0 -1.975530 1.726382 1.369615 4 1 0 -2.427689 0.981068 2.118494 5 6 0 -2.928264 2.325517 0.448118 6 1 0 -3.982357 2.400442 0.725481 7 6 0 -2.483228 2.558498 -0.794685 8 1 0 -3.176118 2.912460 -1.559078 9 6 0 -1.040633 2.551215 -1.259929 10 1 0 -0.836150 1.635446 -1.856375 11 1 0 -0.851816 3.388890 -1.959268 12 6 0 -0.066959 2.575158 -0.067826 13 1 0 0.883392 2.116879 -0.406121 14 1 0 0.198452 3.601399 0.265301 15 6 0 -3.286499 -0.484331 0.647076 16 6 0 -1.913257 0.459303 -1.052457 17 6 0 -1.068864 -0.015085 -0.053483 18 1 0 -3.675467 -1.507114 0.610551 19 1 0 -1.823370 0.835047 -2.052671 20 1 0 -0.011227 -0.131990 0.079445 21 1 0 -3.794286 0.290492 1.372700 22 8 0 -1.870052 -0.565244 1.022975 23 8 0 -3.272136 0.089234 -0.710755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089319 0.000000 3 C 1.348793 2.123698 0.000000 4 H 2.205905 2.559876 1.149243 0.000000 5 C 2.417862 3.421135 1.454587 2.201880 0.000000 6 H 3.397602 4.319025 2.212832 2.524303 1.092546 7 C 2.734773 3.813109 2.373683 3.313304 1.340483 8 H 3.824011 4.902831 3.380153 4.220777 2.105889 9 C 2.501771 3.435992 2.910135 3.975302 2.555683 10 H 2.966498 3.742146 3.422495 4.331373 3.188076 11 H 3.446359 4.339863 3.886918 4.990904 3.352298 12 C 1.513806 2.202004 2.535607 3.590844 2.918148 13 H 2.175214 2.433403 3.388091 4.315902 3.911774 14 H 2.150909 2.699046 3.075939 4.146936 3.381960 15 C 3.520817 3.995423 2.669823 2.247225 2.839571 16 C 2.835631 3.563094 2.734191 3.254506 2.600907 17 C 2.200000 2.549085 2.424862 2.748856 3.031070 18 H 4.513591 4.861145 3.731148 3.165738 3.908166 19 H 3.500300 4.294282 3.539728 4.217243 3.113878 20 H 2.288979 2.249079 2.996093 3.352001 3.832019 21 H 3.497892 4.036499 2.317253 1.703141 2.397117 22 O 2.670706 2.836176 2.320093 1.975399 3.131576 23 O 3.617556 4.353447 2.947776 3.084333 2.542085 6 7 8 9 10 6 H 0.000000 7 C 2.140858 0.000000 8 H 2.476165 1.090726 0.000000 9 C 3.552228 1.515778 2.186386 0.000000 10 H 4.141234 2.166121 2.682275 1.111843 0.000000 11 H 4.240895 2.169633 2.406142 1.107441 1.756531 12 C 3.998775 2.523283 3.464747 1.539391 2.161856 13 H 5.003643 3.417622 4.294401 2.149304 2.300400 14 H 4.374155 3.066369 3.897528 2.228127 3.071952 15 C 2.968550 3.461608 4.051850 4.230263 4.094500 16 C 3.348173 2.190419 2.805256 2.276097 1.785989 17 C 3.863936 3.028718 3.908689 2.835878 2.455367 18 H 3.921274 4.463779 4.948664 5.187589 4.901340 19 H 3.850950 2.233433 2.527687 2.046057 1.285991 20 H 4.753993 3.756809 4.687213 3.170676 2.748040 21 H 2.214984 3.400041 3.981478 4.429922 4.581091 22 O 3.653167 3.665738 4.524072 3.951190 3.768640 23 O 2.812272 2.593586 2.949487 3.367870 3.104392 11 12 13 14 15 11 H 0.000000 12 C 2.203568 0.000000 13 H 2.653530 1.107985 0.000000 14 H 2.469196 1.111121 1.767414 0.000000 15 C 5.265221 4.498554 5.026282 5.383663 0.000000 16 C 3.245219 2.975762 3.314598 4.008563 2.380052 17 C 3.907195 2.777296 2.912203 3.845344 2.372526 18 H 6.208690 5.490580 5.911865 6.420542 1.094859 19 H 2.734000 3.170579 3.417715 4.136842 3.342176 20 H 4.154459 2.711723 2.468507 3.743888 3.342717 21 H 5.418506 4.603018 5.327341 5.303810 1.176746 22 O 5.056258 3.781945 4.100921 4.713140 1.467709 23 O 4.278372 4.106865 4.633850 5.033188 1.474072 16 17 18 19 20 16 C 0.000000 17 C 1.391400 0.000000 18 H 3.120541 3.075951 0.000000 19 H 1.072237 2.299730 4.001092 0.000000 20 H 2.290971 1.072349 3.949646 2.960564 0.000000 21 H 3.073785 3.091165 1.956113 3.989263 4.020266 22 O 2.314947 1.450289 2.077676 3.379733 2.129129 23 O 1.449228 2.301586 2.111126 2.110900 3.362572 21 22 23 21 H 0.000000 22 O 2.134776 0.000000 23 O 2.157297 2.323791 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 -0.960419 -1.352394 -0.502121 2 1 0 -0.859626 -2.428892 -0.369425 3 6 0 -0.094970 -0.668359 -1.278225 4 1 0 0.920556 -1.081969 -1.622309 5 6 0 -0.248306 0.772031 -1.410840 6 1 0 0.342194 1.317731 -2.150555 7 6 0 -0.961085 1.381944 -0.453318 8 1 0 -1.028363 2.470518 -0.440571 9 6 0 -1.864513 0.720244 0.568227 10 1 0 -1.380463 0.729334 1.569131 11 1 0 -2.795779 1.304387 0.702187 12 6 0 -2.160121 -0.742671 0.191104 13 1 0 -2.400065 -1.284834 1.127115 14 1 0 -3.053634 -0.859446 -0.458963 15 6 0 2.241264 0.086722 -0.229502 16 6 0 0.340394 0.579650 1.115252 17 6 0 0.471864 -0.804954 1.075495 18 1 0 3.267376 0.086330 0.152348 19 1 0 -0.233939 1.305120 1.657033 20 1 0 0.004790 -1.643962 1.552820 21 1 0 2.068020 0.155245 -1.391407 22 8 0 1.599588 -1.150183 0.231461 23 8 0 1.470949 1.162326 0.420561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9874054 1.2355933 1.1159930 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 391.3371969585 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996961 -0.070120 -0.013269 -0.031239 Ang= -8.94 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) = 0.778878269236E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 1.0021 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 0.015093447 0.012710668 0.014704697 2 1 0.000981637 0.001906396 0.002526428 3 6 -0.013063806 0.020071040 0.026453736 4 1 0.014975808 0.032008939 0.000394223 5 6 0.000604328 0.003642434 0.014509340 6 1 0.004471648 0.002079161 -0.000019056 7 6 -0.003088840 0.037933088 -0.018923850 8 1 -0.001335595 -0.001064442 -0.002103151 9 6 0.013761712 0.048754824 0.012717741 10 1 0.026776029 0.024032573 -0.018809987 11 1 -0.000296426 0.002327366 0.003649405 12 6 -0.001951397 0.002774684 0.004167886 13 1 0.001614714 0.000874684 0.003813435 14 1 -0.003643161 -0.000818382 -0.002716120 15 6 0.007239582 0.014008467 -0.009030436 16 6 -0.027151404 -0.099071953 0.044037959 17 6 -0.041204392 -0.018506722 -0.023358376 18 1 -0.001626471 0.003714436 -0.001311049 19 1 -0.014463976 -0.028419417 -0.012732490 20 1 -0.005443941 -0.005704932 -0.001017261 21 1 0.009063147 -0.027532847 -0.019803114 22 8 0.008651649 -0.016917272 -0.021446295 23 8 0.010035709 -0.008802792 0.004296334 ------------------------------------------------------------------- Cartesian Forces: Max 0.099071953 RMS 0.020353040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.105971511 RMS 0.029019010 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 DE= -2.90D-02 DEPred=-1.04D-01 R= 2.77D-01 Trust test= 2.77D-01 RLast= 1.03D+00 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00540 0.00897 0.01145 0.01498 0.01567 Eigenvalues --- 0.01798 0.02064 0.02178 0.02247 0.02526 Eigenvalues --- 0.02760 0.03722 0.04072 0.04966 0.05400 Eigenvalues --- 0.05467 0.05810 0.05858 0.07314 0.07826 Eigenvalues --- 0.08679 0.09052 0.09230 0.09402 0.09884 Eigenvalues --- 0.11560 0.13567 0.15307 0.15609 0.15882 Eigenvalues --- 0.15902 0.15980 0.16204 0.19499 0.20891 Eigenvalues --- 0.21217 0.22383 0.27313 0.29167 0.30328 Eigenvalues --- 0.30674 0.32313 0.32381 0.32555 0.32887 Eigenvalues --- 0.32889 0.33772 0.33986 0.35035 0.35113 Eigenvalues --- 0.35164 0.35178 0.35964 0.37454 0.37502 Eigenvalues --- 0.41164 0.45389 0.50620 0.53349 0.56586 Eigenvalues --- 0.970101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.23670838D-02 EMin= 5.40276586D-03 Quartic linear search produced a step of -0.35268. Iteration 1 RMS(Cart)= 0.18297042 RMS(Int)= 0.01098645 Iteration 2 RMS(Cart)= 0.01693353 RMS(Int)= 0.00197126 Iteration 3 RMS(Cart)= 0.00019037 RMS(Int)= 0.00196945 Iteration 4 RMS(Cart)= 0.00000169 RMS(Int)= 0.00196945 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00196945 Iteration 1 RMS(Cart)= 0.00099826 RMS(Int)= 0.00025712 Iteration 2 RMS(Cart)= 0.00020175 RMS(Int)= 0.00027722 Iteration 3 RMS(Cart)= 0.00004139 RMS(Int)= 0.00028584 Iteration 4 RMS(Cart)= 0.00000850 RMS(Int)= 0.00028778 Iteration 5 RMS(Cart)= 0.00000174 RMS(Int)= 0.00028818 Iteration 6 RMS(Cart)= 0.00000036 RMS(Int)= 0.00028826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05851 0.00140 -0.00146 0.00579 0.00433 2.06285 R2 2.54885 0.02029 -0.00298 0.01732 0.01533 2.56418 R3 2.86068 0.00900 -0.00774 0.03348 0.02544 2.88612 R4 4.15740 0.10597 0.00000 0.00000 0.00000 4.15740 R5 2.17175 0.02099 -0.02399 0.05131 0.02634 2.19810 R6 2.74877 -0.00152 0.00608 -0.01887 -0.01475 2.73402 R7 3.21847 0.02480 -0.08005 0.17946 0.09773 3.31620 R8 3.73296 -0.03093 -0.17172 0.25168 0.08305 3.81601 R9 2.06461 -0.00418 -0.00088 -0.00767 -0.00855 2.05606 R10 2.53315 0.05562 -0.00040 0.04255 0.04198 2.57513 R11 2.06117 0.00198 -0.00254 0.01032 0.00778 2.06895 R12 2.86441 0.01712 -0.00711 0.03825 0.03158 2.89598 R13 4.13929 0.09181 0.00000 0.00000 0.00000 4.13929 R14 2.10108 -0.00478 0.00029 -0.00624 -0.00594 2.09514 R15 2.09276 -0.00059 -0.00001 -0.00073 -0.00075 2.09201 R16 2.90903 -0.02943 -0.00308 -0.01489 -0.01816 2.89087 R17 2.09379 -0.00014 -0.00050 0.00162 0.00112 2.09491 R18 2.09971 -0.00244 0.00058 -0.00428 -0.00370 2.09601 R19 2.06898 -0.00285 0.00183 -0.00918 -0.00735 2.06163 R20 2.22373 -0.03161 -0.02952 0.00488 -0.02551 2.19822 R21 2.77357 -0.00864 -0.00131 -0.00858 -0.00881 2.76476 R22 2.78559 -0.05450 -0.00545 -0.04693 -0.05181 2.73379 R23 2.62936 0.00725 -0.01407 0.01268 -0.00062 2.62874 R24 2.02623 0.00071 -0.00096 -0.00031 -0.00127 2.02496 R25 2.73864 -0.05424 -0.02055 -0.00172 -0.02220 2.71645 R26 2.02645 -0.00487 -0.00130 -0.00366 -0.00496 2.02148 R27 2.74065 -0.03393 -0.01547 -0.00824 -0.02293 2.71772 A1 2.10819 -0.01133 0.00491 -0.01891 -0.01618 2.09201 A2 1.99938 -0.01264 0.00255 -0.01531 -0.01507 1.98431 A3 2.17456 0.02239 -0.00722 0.02704 0.01326 2.18781 A4 2.16126 -0.07002 -0.02862 0.00804 -0.01355 2.14771 A5 2.07947 -0.03119 0.00397 -0.03629 -0.03181 2.04766 A6 2.00671 0.10538 0.03625 0.00580 0.04060 2.04731 A7 1.86849 0.09643 0.02133 0.06820 0.08515 1.95363 A8 1.60601 0.02080 -0.03843 0.05042 0.01344 1.61946 A9 1.23053 -0.01534 0.05253 -0.09911 -0.04989 1.18064 A10 2.09365 -0.00445 -0.00954 -0.00023 -0.00633 2.08732 A11 2.02805 0.00371 0.01679 -0.01262 0.00067 2.02872 A12 2.14571 0.00337 -0.00206 0.00850 0.00898 2.15469 A13 2.08891 -0.00802 0.00978 -0.03229 -0.02344 2.06547 A14 2.21392 0.01373 -0.01697 0.04646 0.02798 2.24190 A15 1.97256 -0.00791 0.00992 -0.03241 -0.02314 1.94942 A16 1.92159 0.01887 -0.00903 0.05431 0.04483 1.96642 A17 1.93099 0.00939 -0.00070 0.01699 0.01667 1.94766 A18 1.94357 -0.01883 0.00758 -0.03283 -0.02625 1.91732 A19 1.82647 -0.01092 0.00579 -0.03833 -0.03263 1.79384 A20 1.88800 -0.01068 0.00664 -0.04787 -0.04072 1.84728 A21 1.94918 0.01283 -0.01038 0.04741 0.03774 1.98693 A22 1.92066 0.01788 0.01331 -0.00148 0.00983 1.93048 A23 1.94056 0.00681 -0.00293 0.02724 0.02550 1.96606 A24 1.90398 -0.01799 -0.00472 -0.02630 -0.03056 1.87342 A25 1.87511 -0.00737 0.00863 -0.01825 -0.00908 1.86603 A26 1.97972 -0.00231 -0.01641 0.02280 0.00673 1.98646 A27 1.84281 0.00281 0.00138 -0.00250 -0.00130 1.84151 A28 2.07415 0.01255 -0.00514 0.03078 0.02515 2.09930 A29 1.87539 -0.00055 0.00445 -0.00314 0.00095 1.87634 A30 1.91370 -0.01113 -0.00883 0.01741 0.00908 1.92278 A31 1.87006 -0.01379 0.00144 -0.01436 -0.01086 1.85921 A32 1.89232 -0.01380 -0.00097 -0.04434 -0.04639 1.84593 A33 1.82137 0.03013 0.01144 0.01198 0.02299 1.84437 A34 2.40140 -0.00246 -0.00396 0.00814 0.00492 2.40632 A35 1.88882 0.03133 0.00958 0.02443 0.03377 1.92258 A36 1.96929 -0.03088 0.00211 -0.06152 -0.05846 1.91083 A37 2.38141 0.01167 0.00070 0.00792 0.00631 2.38772 A38 1.90390 -0.02172 0.00721 -0.03656 -0.02938 1.87452 A39 1.99489 0.00818 -0.00697 0.01892 0.00936 2.00425 A40 1.76273 0.01038 -0.04010 0.07141 0.03243 1.79515 A41 1.39636 0.01888 -0.01116 0.03620 0.02541 1.42178 A42 1.84485 -0.02820 0.01791 -0.12713 -0.10951 1.73533 A43 1.89877 -0.01428 -0.01401 0.01368 -0.00074 1.89804 A44 1.90253 -0.02444 -0.01130 -0.01670 -0.02711 1.87542 D1 -0.27925 0.02995 0.06889 -0.05446 0.01594 -0.26331 D2 -3.12213 -0.00485 -0.00805 0.03653 0.02775 -3.09438 D3 2.91454 0.06932 0.06161 0.12289 0.18586 3.10041 D4 0.07166 0.03452 -0.01532 0.21388 0.19767 0.26933 D5 2.63970 0.01383 0.03089 0.00781 0.03911 2.67880 D6 0.56424 0.00718 0.01303 0.01430 0.02740 0.59164 D7 -1.46110 0.01066 0.01579 0.01748 0.03323 -1.42788 D8 -0.55119 -0.02340 0.03782 -0.15987 -0.12177 -0.67296 D9 -2.62665 -0.03004 0.01996 -0.15339 -0.13348 -2.76012 D10 1.63119 -0.02656 0.02271 -0.15020 -0.12765 1.50354 D11 -2.35237 -0.01623 -0.12073 0.14481 0.01991 -2.33246 D12 -1.12689 -0.03283 -0.08124 0.05172 -0.03636 -1.16326 D13 0.50173 -0.00247 -0.04806 0.05066 -0.00306 0.49867 D14 1.72721 -0.01907 -0.00858 -0.04244 -0.05933 1.66788 D15 -2.97711 -0.01249 0.01022 -0.09047 -0.08046 -3.05758 D16 0.34885 -0.02810 -0.03784 -0.06623 -0.10175 0.24710 D17 0.43754 -0.01725 -0.05719 -0.00846 -0.06118 0.37636 D18 -2.51968 -0.03286 -0.10524 0.01578 -0.08247 -2.60214 D19 1.35546 -0.01909 -0.02163 -0.02019 -0.04889 1.30657 D20 -0.14573 -0.00083 0.00787 -0.01764 -0.00937 -0.15510 D21 -1.75799 -0.09745 -0.03433 -0.04941 -0.08593 -1.84392 D22 0.10727 -0.10503 -0.05414 -0.01386 -0.07093 0.03635 D23 0.11631 -0.00126 -0.00680 0.01230 0.00508 0.12139 D24 1.98158 -0.00883 -0.02661 0.04784 0.02008 2.00166 D25 3.03499 0.00898 0.02416 0.00786 0.03106 3.06606 D26 -0.25024 -0.01198 0.07073 -0.16251 -0.09212 -0.34236 D27 0.08382 -0.00624 -0.02527 0.03400 0.01069 0.09450 D28 3.08177 -0.02720 0.02129 -0.13636 -0.11249 2.96927 D29 1.85287 0.01691 -0.03812 0.16380 0.12505 1.97792 D30 -2.41991 0.02017 -0.03676 0.15899 0.12232 -2.29760 D31 -0.24121 0.03000 -0.04527 0.20912 0.16433 -0.07688 D32 -1.42425 -0.00302 0.00583 0.00253 0.00816 -1.41609 D33 0.58615 0.00025 0.00719 -0.00227 0.00543 0.59158 D34 2.76485 0.01008 -0.00131 0.04786 0.04744 2.81229 D35 0.58384 -0.02016 -0.00342 -0.06611 -0.06986 0.51398 D36 2.69894 -0.00592 0.00700 -0.04512 -0.03856 2.66038 D37 -1.55448 -0.00848 0.00472 -0.04697 -0.04219 -1.59668 D38 -1.53000 -0.02489 -0.00142 -0.08175 -0.08350 -1.61351 D39 0.58510 -0.01064 0.00900 -0.06075 -0.05220 0.53289 D40 2.61487 -0.01321 0.00672 -0.06261 -0.05584 2.55902 D41 2.75231 -0.01241 -0.00650 -0.03316 -0.03975 2.71256 D42 -1.41578 0.00183 0.00392 -0.01216 -0.00845 -1.42423 D43 0.61399 -0.00073 0.00164 -0.01402 -0.01209 0.60190 D44 2.32129 -0.00528 -0.01237 0.03515 0.02306 2.34435 D45 0.19402 -0.00181 -0.01589 0.02971 0.01315 0.20717 D46 -1.76255 -0.02341 -0.02939 0.04361 0.01283 -1.74972 D47 -2.41387 -0.00638 0.01193 -0.04659 -0.03522 -2.44909 D48 2.06612 0.01630 -0.00550 0.07853 0.07291 2.13903 D49 -0.16646 -0.00024 0.00942 -0.02004 -0.01068 -0.17715 D50 -1.96966 0.02243 -0.00801 0.10508 0.09744 -1.87222 D51 1.83815 -0.00787 0.01437 -0.07073 -0.05733 1.78082 D52 0.03496 0.01480 -0.00306 0.05439 0.05079 0.08575 D53 -2.10621 -0.01470 0.01424 -0.05813 -0.04391 -2.15012 D54 1.88701 -0.01208 0.02790 -0.07742 -0.04803 1.83898 D55 -0.10187 -0.00490 0.02110 -0.04783 -0.02642 -0.12829 D56 0.05848 -0.00004 -0.01570 0.02725 0.01300 0.07148 D57 -2.99163 0.02859 -0.03754 0.17543 0.13693 -2.85469 D58 2.93901 -0.01393 0.05149 -0.13821 -0.08714 2.85187 D59 -0.11110 0.01470 0.02966 0.00997 0.03679 -0.07431 D60 0.13470 -0.00635 -0.03228 0.02617 -0.00540 0.12930 D61 3.08628 -0.01437 0.01627 -0.08625 -0.06957 3.01671 D62 -1.42906 -0.02846 -0.00581 -0.04458 -0.04767 -1.47672 D63 0.04683 -0.02042 -0.01667 -0.04191 -0.05551 -0.00868 D64 1.78166 -0.00745 -0.02239 0.06727 0.04514 1.82680 D65 -3.02564 0.00059 -0.03325 0.06993 0.03729 -2.98835 Item Value Threshold Converged? Maximum Force 0.108339 0.000450 NO RMS Force 0.026441 0.000300 NO Maximum Displacement 0.835357 0.001800 NO RMS Displacement 0.185779 0.001200 NO Predicted change in Energy=-8.796361D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625405 1.794014 1.033238 2 1 0 0.093772 1.349252 1.723591 3 6 0 -1.953187 1.726459 1.304577 4 1 0 -2.402404 1.006090 2.099729 5 6 0 -2.860514 2.280822 0.323450 6 1 0 -3.926565 2.317766 0.537832 7 6 0 -2.331367 2.547177 -0.903746 8 1 0 -3.002452 2.899531 -1.693792 9 6 0 -0.859096 2.731393 -1.287156 10 1 0 -0.485581 1.923882 -1.948687 11 1 0 -0.708640 3.640197 -1.901149 12 6 0 0.014738 2.681107 -0.032518 13 1 0 1.012535 2.315989 -0.348803 14 1 0 0.194519 3.673930 0.428153 15 6 0 -3.346314 -0.636824 0.776533 16 6 0 -2.213581 0.361694 -0.991656 17 6 0 -1.237766 -0.007269 -0.071477 18 1 0 -3.685375 -1.673283 0.808266 19 1 0 -2.265422 0.650754 -2.022194 20 1 0 -0.170965 -0.084499 -0.054780 21 1 0 -3.811026 0.154495 1.491374 22 8 0 -1.906345 -0.636713 1.035362 23 8 0 -3.503566 -0.101263 -0.558106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091611 0.000000 3 C 1.356905 2.123181 0.000000 4 H 2.217194 2.547573 1.163183 0.000000 5 C 2.395097 3.399414 1.446779 2.233824 0.000000 6 H 3.378964 4.301993 2.198127 2.546190 1.088021 7 C 2.688767 3.770838 2.386061 3.376516 1.362700 8 H 3.782752 4.865025 3.386336 4.282053 2.114761 9 C 2.513467 3.447153 2.987307 4.102372 2.608206 10 H 2.988025 3.761845 3.574433 4.572332 3.306103 11 H 3.467844 4.362457 3.935475 5.080785 3.380429 12 C 1.527270 2.205448 2.563572 3.632455 2.924724 13 H 2.205753 2.464452 3.446262 4.401472 3.931116 14 H 2.138338 2.663163 3.028763 4.081120 3.359306 15 C 3.657624 4.083578 2.793697 2.311057 2.992315 16 C 2.945172 3.697528 2.683854 3.163473 2.414762 17 C 2.200000 2.614462 2.326190 2.664097 2.832779 18 H 4.629921 4.924986 3.847732 3.239280 4.068217 19 H 3.651351 4.481584 3.510276 4.139478 2.917756 20 H 2.217907 2.299638 2.881621 3.287950 3.601594 21 H 3.611937 4.090088 2.440806 1.754859 2.605531 22 O 2.747589 2.901411 2.378919 2.019345 3.151074 23 O 3.795821 4.500108 3.035429 3.082674 2.620112 6 7 8 9 10 6 H 0.000000 7 C 2.162275 0.000000 8 H 2.484468 1.094843 0.000000 9 C 3.593193 1.532489 2.188058 0.000000 10 H 4.263601 2.210729 2.711365 1.108698 0.000000 11 H 4.248823 2.196076 2.419330 1.107045 1.731401 12 C 3.998898 2.506229 3.451228 1.529781 2.120239 13 H 5.018051 3.397513 4.274300 2.134495 2.226596 14 H 4.339878 3.069793 3.914457 2.222783 3.028956 15 C 3.020476 3.740497 4.327419 4.667972 4.708273 16 C 3.016598 2.190419 2.748804 2.745437 2.518397 17 C 3.606478 2.900660 3.767692 3.020188 2.796256 18 H 4.007466 4.751484 5.257119 5.637359 5.547889 19 H 3.477364 2.202656 2.389154 2.616696 2.189542 20 H 4.497399 3.509102 4.428105 3.149845 2.778392 21 H 2.366925 3.694715 4.281857 4.803595 5.101308 22 O 3.613554 3.752058 4.599429 4.223146 4.180881 23 O 2.689184 2.916805 3.247408 3.943181 3.891421 11 12 13 14 15 11 H 0.000000 12 C 2.221465 0.000000 13 H 2.669409 1.108579 0.000000 14 H 2.498496 1.109161 1.765450 0.000000 15 C 5.693875 4.791649 5.383778 5.589407 0.000000 16 C 3.720296 3.356341 3.826272 4.334249 2.325213 17 C 4.114812 2.966083 3.246274 3.981494 2.358270 18 H 6.665954 5.775679 6.270842 6.617458 1.090970 19 H 3.372683 3.644211 4.039586 4.603814 3.264821 20 H 4.191841 2.771923 2.692484 3.806914 3.328511 21 H 5.769240 4.831406 5.596879 5.437027 1.163246 22 O 5.324429 3.979806 4.376554 4.833630 1.463046 23 O 4.859413 4.516225 5.126606 5.375930 1.446657 16 17 18 19 20 16 C 0.000000 17 C 1.391071 0.000000 18 H 3.089827 3.088744 0.000000 19 H 1.071565 2.300949 3.927966 0.000000 20 H 2.291093 1.069723 3.952235 2.966153 0.000000 21 H 2.959763 3.015019 1.955299 3.870443 3.962040 22 O 2.280353 1.438155 2.071472 3.336938 2.122474 23 O 1.437482 2.319373 2.090760 2.059632 3.370437 21 22 23 21 H 0.000000 22 O 2.112289 0.000000 23 O 2.088136 2.318827 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033674 -1.347194 -0.345994 2 1 0 -0.947039 -2.421282 -0.171509 3 6 0 -0.159349 -0.724893 -1.176350 4 1 0 0.838595 -1.209731 -1.525682 5 6 0 -0.286994 0.708931 -1.321344 6 1 0 0.342217 1.234823 -2.036412 7 6 0 -1.065113 1.340881 -0.398240 8 1 0 -1.127811 2.433414 -0.431738 9 6 0 -2.138667 0.739610 0.515257 10 1 0 -1.857585 0.777117 1.587077 11 1 0 -3.074907 1.329690 0.486832 12 6 0 -2.331142 -0.741780 0.185610 13 1 0 -2.683842 -1.235507 1.113394 14 1 0 -3.119570 -0.933571 -0.570587 15 6 0 2.393985 -0.074508 -0.247788 16 6 0 0.574576 0.762201 0.933858 17 6 0 0.503340 -0.622091 1.051078 18 1 0 3.414216 -0.153308 0.130543 19 1 0 0.154499 1.623102 1.414104 20 1 0 -0.044805 -1.327777 1.639169 21 1 0 2.189533 -0.097612 -1.392692 22 8 0 1.622464 -1.172545 0.334942 23 8 0 1.774377 1.139256 0.237680 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1362155 1.1107711 0.9845659 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 385.9921357589 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999199 0.037588 -0.007272 0.011656 Ang= 4.59 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) = 0.345288404367E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 1.0009 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 0.015913294 0.019634078 0.018989299 2 1 0.000910198 -0.000185722 -0.000220554 3 6 -0.008974392 0.014662972 0.023756175 4 1 0.015273915 0.033226223 -0.010353677 5 6 0.008455820 0.013416322 0.004252755 6 1 0.002431665 0.001287066 -0.002102253 7 6 -0.003723379 0.034104059 -0.009584857 8 1 -0.000299655 -0.002739739 -0.001274555 9 6 -0.012076459 -0.002933180 0.009933003 10 1 -0.005927031 -0.001011781 -0.004451487 11 1 -0.002551370 0.001792548 0.006364964 12 6 -0.004650958 -0.005865563 0.009760144 13 1 0.000580187 -0.001279797 0.006329907 14 1 -0.002678300 0.000795637 -0.002676895 15 6 0.002139066 0.016748346 0.004435031 16 6 0.009605844 -0.048016687 0.004141501 17 6 -0.037453342 -0.025080433 -0.028963366 18 1 -0.002536694 0.001281938 0.000250540 19 1 0.002395594 -0.006725735 -0.000650201 20 1 -0.003679340 -0.005912744 -0.001673042 21 1 0.006516025 -0.024082429 -0.011732346 22 8 0.008577198 -0.014492805 -0.009447726 23 8 0.011752114 0.001377426 -0.005082360 ------------------------------------------------------------------- Cartesian Forces: Max 0.048016687 RMS 0.013422831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.044890802 RMS 0.008684494 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= -4.34D-02 DEPred=-8.80D-02 R= 4.93D-01 Trust test= 4.93D-01 RLast= 6.50D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00554 0.00891 0.01346 0.01597 0.01708 Eigenvalues --- 0.01820 0.02086 0.02188 0.02356 0.02685 Eigenvalues --- 0.02902 0.03719 0.04005 0.04986 0.05427 Eigenvalues --- 0.05466 0.05657 0.05887 0.07273 0.07778 Eigenvalues --- 0.08547 0.09105 0.09154 0.09387 0.09998 Eigenvalues --- 0.11521 0.13998 0.15044 0.15424 0.15582 Eigenvalues --- 0.15673 0.15705 0.16258 0.19146 0.20651 Eigenvalues --- 0.21193 0.23102 0.27339 0.29016 0.30056 Eigenvalues --- 0.30478 0.32363 0.32380 0.32865 0.32884 Eigenvalues --- 0.32987 0.33417 0.33998 0.35071 0.35137 Eigenvalues --- 0.35172 0.35178 0.36143 0.37455 0.37503 Eigenvalues --- 0.41158 0.45271 0.49665 0.52843 0.56895 Eigenvalues --- 0.918761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.53518646D-02 EMin= 5.53875591D-03 Quartic linear search produced a step of -0.13074. Iteration 1 RMS(Cart)= 0.10024452 RMS(Int)= 0.00399227 Iteration 2 RMS(Cart)= 0.00803180 RMS(Int)= 0.00085158 Iteration 3 RMS(Cart)= 0.00002846 RMS(Int)= 0.00085138 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00085138 Iteration 1 RMS(Cart)= 0.00034189 RMS(Int)= 0.00008304 Iteration 2 RMS(Cart)= 0.00006721 RMS(Int)= 0.00008936 Iteration 3 RMS(Cart)= 0.00001322 RMS(Int)= 0.00009195 Iteration 4 RMS(Cart)= 0.00000260 RMS(Int)= 0.00009251 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00009262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06285 0.00054 -0.00057 0.00226 0.00169 2.06454 R2 2.56418 -0.01235 -0.00200 -0.01363 -0.01540 2.54878 R3 2.88612 -0.01642 -0.00333 -0.03606 -0.03912 2.84700 R4 4.15740 0.04015 0.00000 0.00000 0.00000 4.15740 R5 2.19810 -0.03732 -0.00344 -0.10874 -0.11208 2.08601 R6 2.73402 -0.00265 0.00193 -0.01000 -0.00722 2.72680 R7 3.31620 0.00755 -0.01278 0.03548 0.02347 3.33967 R8 3.81601 0.02346 -0.01086 0.04018 0.02689 3.84290 R9 2.05606 -0.00275 0.00112 -0.01404 -0.01292 2.04314 R10 2.57513 -0.01104 -0.00549 0.00586 0.00036 2.57549 R11 2.06895 0.00022 -0.00102 0.00276 0.00174 2.07069 R12 2.89598 -0.01550 -0.00413 -0.02942 -0.03416 2.86182 R13 4.13929 0.04489 0.00000 0.00000 0.00000 4.13929 R14 2.09514 0.00140 0.00078 0.00048 0.00126 2.09639 R15 2.09201 -0.00241 0.00010 -0.00627 -0.00617 2.08584 R16 2.89087 0.00818 0.00237 0.01806 0.01982 2.91069 R17 2.09491 -0.00086 -0.00015 -0.00180 -0.00194 2.09297 R18 2.09601 -0.00083 0.00048 -0.00346 -0.00297 2.09304 R19 2.06163 -0.00042 0.00096 -0.00360 -0.00264 2.05899 R20 2.19822 -0.01208 0.00334 -0.08807 -0.08362 2.11459 R21 2.76476 -0.00642 0.00115 -0.02310 -0.02188 2.74288 R22 2.73379 0.00478 0.00677 -0.02301 -0.01639 2.71739 R23 2.62874 -0.01937 0.00008 -0.05770 -0.05775 2.57100 R24 2.02496 -0.00130 0.00017 -0.00595 -0.00578 2.01918 R25 2.71645 -0.00939 0.00290 -0.05547 -0.05287 2.66358 R26 2.02148 -0.00327 0.00065 -0.01193 -0.01128 2.01020 R27 2.71772 -0.00393 0.00300 -0.04381 -0.04097 2.67675 A1 2.09201 0.00672 0.00212 0.02597 0.02840 2.12041 A2 1.98431 0.00600 0.00197 0.02499 0.02703 2.01134 A3 2.18781 -0.01279 -0.00173 -0.05443 -0.05519 2.13263 A4 2.14771 -0.01191 0.00177 -0.06736 -0.06734 2.08037 A5 2.04766 0.01315 0.00416 0.03303 0.03566 2.08332 A6 2.04731 -0.00313 -0.00531 0.00517 -0.00192 2.04539 A7 1.95363 -0.00395 -0.01113 0.00916 -0.00277 1.95086 A8 1.61946 0.00716 -0.00176 -0.02821 -0.03019 1.58927 A9 1.18064 -0.01071 0.00652 -0.03503 -0.02847 1.15217 A10 2.08732 0.00172 0.00083 -0.00946 -0.00936 2.07796 A11 2.02872 0.00116 -0.00009 0.01603 0.01699 2.04571 A12 2.15469 -0.00345 -0.00117 -0.01213 -0.01428 2.14040 A13 2.06547 0.00514 0.00306 0.02385 0.02690 2.09236 A14 2.24190 -0.01215 -0.00366 -0.05659 -0.05970 2.18220 A15 1.94942 0.00632 0.00302 0.02480 0.02789 1.97731 A16 1.96642 -0.00500 -0.00586 -0.01830 -0.02501 1.94141 A17 1.94766 -0.00537 -0.00218 -0.02318 -0.02490 1.92276 A18 1.91732 0.00897 0.00343 0.02857 0.03166 1.94898 A19 1.79384 0.00261 0.00427 0.00622 0.01021 1.80405 A20 1.84728 0.00133 0.00532 0.01859 0.02430 1.87158 A21 1.98693 -0.00303 -0.00493 -0.01258 -0.01736 1.96956 A22 1.93048 -0.00033 -0.00128 0.01333 0.01288 1.94337 A23 1.96606 -0.00558 -0.00333 -0.02161 -0.02512 1.94093 A24 1.87342 0.00357 0.00400 -0.00520 -0.00187 1.87155 A25 1.86603 0.00570 0.00119 0.02951 0.03066 1.89669 A26 1.98646 -0.00367 -0.00088 -0.02292 -0.02393 1.96253 A27 1.84151 -0.00005 0.00017 0.00508 0.00545 1.84696 A28 2.09930 -0.00601 -0.00329 -0.03700 -0.03978 2.05952 A29 1.87634 0.00221 -0.00012 0.00530 0.00571 1.88205 A30 1.92278 -0.00373 -0.00119 -0.03281 -0.03397 1.88881 A31 1.85921 0.00112 0.00142 0.01716 0.01739 1.87660 A32 1.84593 0.01014 0.00606 0.03259 0.03814 1.88407 A33 1.84437 -0.00363 -0.00301 0.02370 0.01972 1.86408 A34 2.40632 -0.00080 -0.00064 -0.00580 -0.00638 2.39994 A35 1.92258 -0.00395 -0.00441 0.00753 0.00303 1.92562 A36 1.91083 0.00367 0.00764 -0.00994 -0.00180 1.90903 A37 2.38772 -0.00466 -0.00083 -0.01657 -0.01803 2.36969 A38 1.87452 0.01036 0.00384 0.03168 0.03414 1.90866 A39 2.00425 -0.00670 -0.00122 -0.03347 -0.03580 1.96845 A40 1.79515 0.00988 -0.00424 0.02828 0.02346 1.81862 A41 1.42178 -0.00022 -0.00332 -0.00083 -0.00345 1.41833 A42 1.73533 0.00924 0.01432 0.06203 0.07665 1.81198 A43 1.89804 -0.00536 0.00010 -0.03953 -0.03883 1.85920 A44 1.87542 0.00279 0.00354 -0.01626 -0.01362 1.86180 D1 -0.26331 -0.00555 -0.00208 -0.07259 -0.07385 -0.33715 D2 -3.09438 0.00175 -0.00363 0.03418 0.03072 -3.06367 D3 3.10041 -0.00601 -0.02430 -0.05627 -0.07889 3.02152 D4 0.26933 0.00130 -0.02584 0.05050 0.02567 0.29500 D5 2.67880 0.00075 -0.00511 -0.01714 -0.02182 2.65698 D6 0.59164 -0.00255 -0.00358 -0.04950 -0.05272 0.53892 D7 -1.42788 -0.00162 -0.00434 -0.04065 -0.04469 -1.47257 D8 -0.67296 0.00144 0.01592 -0.03171 -0.01611 -0.68907 D9 -2.76012 -0.00186 0.01745 -0.06407 -0.04702 -2.80714 D10 1.50354 -0.00093 0.01669 -0.05522 -0.03899 1.46456 D11 -2.33246 0.01269 -0.00260 0.12319 0.12084 -2.21162 D12 -1.16326 0.00453 0.00475 0.07236 0.07746 -1.08579 D13 0.49867 0.00809 0.00040 0.02107 0.02511 0.52378 D14 1.66788 -0.00007 0.00776 -0.02977 -0.01827 1.64961 D15 -3.05758 -0.00119 0.01052 -0.03975 -0.03016 -3.08774 D16 0.24710 0.00279 0.01330 -0.00254 0.00997 0.25707 D17 0.37636 0.00751 0.00800 0.07438 0.08439 0.46075 D18 -2.60214 0.01149 0.01078 0.11159 0.12452 -2.47762 D19 1.30657 0.00548 0.00639 -0.02601 -0.01942 1.28715 D20 -0.15510 0.00010 0.00123 0.02699 0.02806 -0.12704 D21 -1.84392 0.00533 0.01123 -0.05181 -0.04014 -1.88406 D22 0.03635 -0.00112 0.00927 -0.09869 -0.08810 -0.05175 D23 0.12139 -0.00074 -0.00066 -0.02570 -0.02543 0.09595 D24 2.00166 -0.00720 -0.00263 -0.07258 -0.07339 1.92827 D25 3.06606 -0.00016 -0.00406 -0.01694 -0.02085 3.04521 D26 -0.34236 -0.00241 0.01204 -0.05142 -0.03863 -0.38099 D27 0.09450 0.00343 -0.00140 0.02143 0.02017 0.11467 D28 2.96927 0.00119 0.01471 -0.01306 0.00239 2.97166 D29 1.97792 0.00736 -0.01635 0.09363 0.07642 2.05434 D30 -2.29760 0.00401 -0.01599 0.07490 0.05859 -2.23901 D31 -0.07688 0.00290 -0.02148 0.06293 0.04098 -0.03591 D32 -1.41609 0.00531 -0.00107 0.06187 0.06059 -1.35550 D33 0.59158 0.00195 -0.00071 0.04314 0.04276 0.63434 D34 2.81229 0.00085 -0.00620 0.03117 0.02515 2.83744 D35 0.51398 0.00337 0.00913 -0.00176 0.00667 0.52065 D36 2.66038 -0.00001 0.00504 -0.00117 0.00393 2.66431 D37 -1.59668 0.00155 0.00552 0.01124 0.01649 -1.58019 D38 -1.61351 0.00356 0.01092 -0.00694 0.00323 -1.61028 D39 0.53289 0.00018 0.00682 -0.00635 0.00050 0.53339 D40 2.55902 0.00174 0.00730 0.00606 0.01305 2.57207 D41 2.71256 0.00112 0.00520 -0.01928 -0.01468 2.69788 D42 -1.42423 -0.00226 0.00110 -0.01870 -0.01741 -1.44164 D43 0.60190 -0.00070 0.00158 -0.00628 -0.00486 0.59704 D44 2.34435 0.00044 -0.00301 -0.03868 -0.04215 2.30220 D45 0.20717 0.00079 -0.00172 -0.03427 -0.03626 0.17091 D46 -1.74972 -0.00001 -0.00168 -0.08244 -0.08466 -1.83438 D47 -2.44909 0.00567 0.00460 0.06118 0.06565 -2.38344 D48 2.13903 -0.00466 -0.00953 -0.00871 -0.01806 2.12097 D49 -0.17715 0.00042 0.00140 0.03029 0.03167 -0.14548 D50 -1.87222 -0.00990 -0.01274 -0.03960 -0.05204 -1.92425 D51 1.78082 0.01073 0.00750 0.08457 0.09223 1.87305 D52 0.08575 0.00041 -0.00664 0.01468 0.00853 0.09428 D53 -2.15012 0.00188 0.00574 0.02779 0.03335 -2.11677 D54 1.83898 0.00467 0.00628 0.07387 0.07995 1.91893 D55 -0.12829 0.00067 0.00345 0.03082 0.03370 -0.09459 D56 0.07148 -0.00036 -0.00170 -0.00876 -0.01055 0.06092 D57 -2.85469 0.00626 -0.01790 0.11047 0.09346 -2.76124 D58 2.85187 -0.00418 0.01139 -0.04296 -0.03037 2.82149 D59 -0.07431 0.00244 -0.00481 0.07627 0.07364 -0.00067 D60 0.12930 -0.00218 0.00071 -0.06986 -0.06866 0.06064 D61 3.01671 -0.00538 0.00910 -0.09413 -0.08402 2.93269 D62 -1.47672 -0.00409 0.00623 -0.07017 -0.06276 -1.53948 D63 -0.00868 -0.00203 0.00726 -0.05616 -0.05029 -0.05897 D64 1.82680 0.00117 -0.00590 0.01920 0.01518 1.84198 D65 -2.98835 0.00322 -0.00488 0.03320 0.02765 -2.96070 Item Value Threshold Converged? Maximum Force 0.038498 0.000450 NO RMS Force 0.006941 0.000300 NO Maximum Displacement 0.311336 0.001800 NO RMS Displacement 0.100333 0.001200 NO Predicted change in Energy=-1.753701D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640040 1.775496 1.120561 2 1 0 0.063448 1.311289 1.815681 3 6 0 -1.964526 1.805216 1.373534 4 1 0 -2.388684 1.097512 2.106867 5 6 0 -2.862692 2.343007 0.380452 6 1 0 -3.917438 2.410939 0.608157 7 6 0 -2.370376 2.511205 -0.879230 8 1 0 -3.037350 2.830176 -1.687993 9 6 0 -0.902298 2.636299 -1.229292 10 1 0 -0.573947 1.805709 -1.887312 11 1 0 -0.733971 3.534288 -1.848656 12 6 0 -0.012912 2.601497 0.027775 13 1 0 0.982457 2.205138 -0.252952 14 1 0 0.170582 3.611349 0.444043 15 6 0 -3.249600 -0.551259 0.733559 16 6 0 -2.227566 0.337231 -1.105892 17 6 0 -1.250742 0.113880 -0.185607 18 1 0 -3.550499 -1.596522 0.797195 19 1 0 -2.296126 0.486002 -2.161766 20 1 0 -0.188826 0.053223 -0.200579 21 1 0 -3.736957 0.178920 1.427441 22 8 0 -1.818253 -0.485829 0.965343 23 8 0 -3.473690 -0.100062 -0.613288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092508 0.000000 3 C 1.348756 2.133573 0.000000 4 H 2.119013 2.478596 1.103872 0.000000 5 C 2.410397 3.418569 1.442960 2.180929 0.000000 6 H 3.377527 4.302882 2.183248 2.511636 1.081182 7 C 2.744904 3.824374 2.395429 3.303882 1.362888 8 H 3.840238 4.919115 3.402123 4.221831 2.132207 9 C 2.516261 3.458348 2.931506 3.963226 2.553515 10 H 3.008751 3.789839 3.544972 4.443904 3.266466 11 H 3.452307 4.359468 3.858298 4.931745 3.304471 12 C 1.506568 2.206144 2.500785 3.496982 2.883131 13 H 2.168785 2.433678 3.389706 4.261475 3.899408 14 H 2.117815 2.680139 2.946991 3.954011 3.288386 15 C 3.517579 3.951754 2.759340 2.312055 2.941285 16 C 3.089650 3.838375 2.893393 3.305420 2.575993 17 C 2.200000 2.676945 2.408532 2.741875 2.808525 18 H 4.466078 4.749031 3.797276 3.212923 4.020777 19 H 3.896035 4.697741 3.787958 4.313205 3.198802 20 H 2.217032 2.389911 2.949647 3.354730 3.567950 21 H 3.497731 3.984478 2.406087 1.767278 2.558085 22 O 2.554578 2.737427 2.331717 2.033577 3.071688 23 O 3.814908 4.516984 3.139287 3.163963 2.707291 6 7 8 9 10 6 H 0.000000 7 C 2.148435 0.000000 8 H 2.494518 1.095762 0.000000 9 C 3.538089 1.514412 2.192360 0.000000 10 H 4.215757 2.177410 2.675373 1.109363 0.000000 11 H 4.175201 2.159701 2.413947 1.103780 1.736401 12 C 3.952022 2.527538 3.484735 1.540272 2.148394 13 H 4.979241 3.424528 4.313800 2.165974 2.291958 14 H 4.263781 3.068849 3.930221 2.214011 3.041361 15 C 3.039137 3.571107 4.164501 4.418499 4.425311 16 C 3.177089 2.190419 2.685027 2.656553 2.345528 17 C 3.608021 2.735300 3.581536 2.751961 2.493219 18 H 4.028664 4.590917 5.102464 5.388543 5.257530 19 H 3.742527 2.398303 2.503802 2.726910 2.186973 20 H 4.485023 3.355802 4.247112 2.870466 2.462640 21 H 2.384473 3.553566 4.150246 4.596980 4.861961 22 O 3.595196 3.562233 4.418403 3.924676 3.864853 23 O 2.827360 2.847234 3.151457 3.805152 3.696432 11 12 13 14 15 11 H 0.000000 12 C 2.216082 0.000000 13 H 2.694260 1.107551 0.000000 14 H 2.465891 1.107588 1.767024 0.000000 15 C 5.448662 4.573198 5.145992 5.395254 0.000000 16 C 3.606064 3.364044 3.810621 4.344336 2.284195 17 C 3.838226 2.786753 3.060241 3.827390 2.298414 18 H 6.423284 5.543455 6.008588 6.410389 1.089572 19 H 3.439537 3.805584 4.165106 4.758433 3.219927 20 H 3.889879 2.564526 2.450589 3.633865 3.256738 21 H 5.568593 4.657945 5.403901 5.293156 1.118995 22 O 5.025495 3.697279 4.070568 4.584113 1.451468 23 O 4.716004 4.436931 5.030013 5.307847 1.437981 16 17 18 19 20 16 C 0.000000 17 C 1.360513 0.000000 18 H 3.018492 3.029894 0.000000 19 H 1.068505 2.266387 3.829597 0.000000 20 H 2.248713 1.063752 3.875314 2.911059 0.000000 21 H 2.953150 2.964358 1.893191 3.879781 3.905826 22 O 2.266050 1.416476 2.064605 3.309325 2.074845 23 O 1.409506 2.273803 2.057852 2.031726 3.314235 21 22 23 21 H 0.000000 22 O 2.082511 0.000000 23 O 2.076467 2.319777 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061378 -1.388329 -0.204478 2 1 0 -1.006668 -2.437162 0.096406 3 6 0 -0.255292 -0.887326 -1.162789 4 1 0 0.669607 -1.429351 -1.426044 5 6 0 -0.298462 0.524708 -1.456779 6 1 0 0.312718 0.912844 -2.259751 7 6 0 -0.921629 1.330933 -0.551722 8 1 0 -0.901555 2.418434 -0.684517 9 6 0 -1.950429 0.870049 0.459515 10 1 0 -1.595306 1.034612 1.497539 11 1 0 -2.854732 1.499796 0.396385 12 6 0 -2.256712 -0.632512 0.314814 13 1 0 -2.582209 -1.024364 1.298263 14 1 0 -3.096056 -0.827894 -0.380943 15 6 0 2.266197 -0.248502 -0.241943 16 6 0 0.669300 0.921841 0.897252 17 6 0 0.406610 -0.397491 1.100609 18 1 0 3.278541 -0.390512 0.135094 19 1 0 0.427818 1.853820 1.360722 20 1 0 -0.181282 -0.961006 1.785009 21 1 0 2.090567 -0.382184 -1.338954 22 8 0 1.397333 -1.178258 0.456190 23 8 0 1.833833 1.074849 0.118048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0576504 1.1807085 1.0515591 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 389.3971612414 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997644 0.062285 -0.006364 0.028052 Ang= 7.87 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) = 0.252244414235E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 1.0007 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 0.019908974 0.023495047 0.014461187 2 1 -0.000967002 -0.000909641 -0.001289134 3 6 -0.007378435 0.012001811 0.010106321 4 1 0.000012975 0.019921387 0.012793320 5 6 0.002969934 0.010351520 -0.004061361 6 1 -0.001608676 0.002145370 -0.000354826 7 6 -0.006831412 0.031566563 -0.002154464 8 1 0.000293981 -0.003235777 0.000847287 9 6 0.000653997 0.003061674 0.003750472 10 1 -0.000218511 0.002777836 -0.005017383 11 1 0.000436277 0.003615347 0.004097719 12 6 0.002004119 0.003385517 0.000347719 13 1 0.000564178 0.000833103 0.001807741 14 1 -0.001003224 0.002664899 -0.002847154 15 6 -0.008083107 -0.006297187 0.006961576 16 6 -0.004195322 -0.025499426 -0.011602914 17 6 0.002789249 -0.041611120 -0.011759781 18 1 -0.002389682 -0.003256808 0.001800023 19 1 0.002408713 0.001867121 -0.002006439 20 1 0.003884126 -0.004481985 -0.002908191 21 1 -0.000909583 -0.009792882 -0.002302601 22 8 0.002621205 -0.022119351 -0.004217711 23 8 -0.004962774 -0.000483017 -0.006451407 ------------------------------------------------------------------- Cartesian Forces: Max 0.041611120 RMS 0.010026242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.047199366 RMS 0.007478261 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= -9.30D-03 DEPred=-1.75D-02 R= 5.31D-01 TightC=F SS= 1.41D+00 RLast= 4.97D-01 DXNew= 8.4853D-01 1.4922D+00 Trust test= 5.31D-01 RLast= 4.97D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00537 0.00905 0.01312 0.01624 0.01713 Eigenvalues --- 0.02027 0.02175 0.02215 0.02456 0.02712 Eigenvalues --- 0.03326 0.03682 0.04004 0.04917 0.05408 Eigenvalues --- 0.05538 0.05804 0.06020 0.07578 0.07954 Eigenvalues --- 0.09128 0.09271 0.09426 0.09553 0.09968 Eigenvalues --- 0.11589 0.14204 0.14953 0.15121 0.15401 Eigenvalues --- 0.15530 0.15654 0.15874 0.19095 0.20656 Eigenvalues --- 0.21310 0.24012 0.27460 0.29014 0.29799 Eigenvalues --- 0.30516 0.32362 0.32384 0.32794 0.32888 Eigenvalues --- 0.32896 0.33953 0.34745 0.35091 0.35170 Eigenvalues --- 0.35178 0.35710 0.37199 0.37453 0.38376 Eigenvalues --- 0.42119 0.45409 0.51430 0.54029 0.57704 Eigenvalues --- 0.826981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.35724380D-02 EMin= 5.37423531D-03 Quartic linear search produced a step of -0.25839. Iteration 1 RMS(Cart)= 0.09541797 RMS(Int)= 0.00566366 Iteration 2 RMS(Cart)= 0.00874900 RMS(Int)= 0.00121685 Iteration 3 RMS(Cart)= 0.00006936 RMS(Int)= 0.00121655 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00121655 Iteration 1 RMS(Cart)= 0.00019332 RMS(Int)= 0.00003795 Iteration 2 RMS(Cart)= 0.00002859 RMS(Int)= 0.00004049 Iteration 3 RMS(Cart)= 0.00000537 RMS(Int)= 0.00004146 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00004167 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00004170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06454 -0.00106 -0.00044 -0.00024 -0.00068 2.06386 R2 2.54878 0.01179 0.00398 0.00095 0.00507 2.55384 R3 2.84700 0.00567 0.01011 -0.01926 -0.00935 2.83765 R4 4.15740 0.04123 0.00000 0.00000 0.00000 4.15740 R5 2.08601 0.01543 0.02896 -0.02148 0.00697 2.09298 R6 2.72680 0.00729 0.00186 0.00649 0.00790 2.73470 R7 3.33967 0.00901 -0.00606 0.16536 0.16100 3.50067 R8 3.84290 0.02236 -0.00695 0.28268 0.27591 4.11881 R9 2.04314 0.00163 0.00334 -0.00036 0.00298 2.04611 R10 2.57549 0.00039 -0.00009 -0.01056 -0.01074 2.56474 R11 2.07069 -0.00175 -0.00045 -0.00174 -0.00219 2.06850 R12 2.86182 0.00031 0.00883 -0.02488 -0.01602 2.84580 R13 4.13929 0.04720 0.00000 0.00000 0.00000 4.13929 R14 2.09639 0.00083 -0.00032 0.00391 0.00358 2.09997 R15 2.08584 0.00071 0.00159 -0.00321 -0.00162 2.08422 R16 2.91069 0.00007 -0.00512 0.01257 0.00760 2.91829 R17 2.09297 -0.00025 0.00050 -0.00200 -0.00149 2.09147 R18 2.09304 0.00119 0.00077 0.00029 0.00106 2.09410 R19 2.05899 0.00389 0.00068 0.00572 0.00640 2.06539 R20 2.11459 -0.00417 0.02161 -0.00756 0.01276 2.12736 R21 2.74288 0.00482 0.00565 0.00051 0.00334 2.74622 R22 2.71739 0.01151 0.00424 0.02993 0.03412 2.75151 R23 2.57100 0.01428 0.01492 0.00940 0.02501 2.59601 R24 2.01918 0.00209 0.00149 0.00278 0.00427 2.02345 R25 2.66358 0.00995 0.01366 0.01221 0.02642 2.69000 R26 2.01020 0.00417 0.00292 0.00258 0.00549 2.01569 R27 2.67675 -0.00135 0.01059 0.00417 0.01480 2.69155 A1 2.12041 0.00009 -0.00734 0.00727 -0.00145 2.11896 A2 2.01134 0.00102 -0.00698 0.01071 0.00272 2.01406 A3 2.13263 -0.00174 0.01426 -0.03934 -0.02902 2.10360 A4 2.08037 0.01424 0.01740 -0.01815 -0.00035 2.08002 A5 2.08332 -0.00688 -0.00921 -0.00265 -0.01370 2.06962 A6 2.04539 -0.00723 0.00050 -0.01182 -0.01074 2.03465 A7 1.95086 -0.00034 0.00072 -0.01001 -0.00899 1.94187 A8 1.58927 0.01444 0.00780 0.05094 0.05442 1.64369 A9 1.15217 -0.00536 0.00736 -0.08750 -0.07738 1.07480 A10 2.07796 -0.00216 0.00242 0.00931 0.01306 2.09102 A11 2.04571 0.00554 -0.00439 0.00056 -0.00714 2.03857 A12 2.14040 -0.00341 0.00369 -0.01857 -0.01342 2.12699 A13 2.09236 0.00003 -0.00695 -0.00254 -0.01030 2.08206 A14 2.18220 -0.00269 0.01543 -0.03266 -0.02202 2.16019 A15 1.97731 0.00141 -0.00721 0.00612 -0.00205 1.97526 A16 1.94141 -0.00070 0.00646 -0.00984 -0.00285 1.93856 A17 1.92276 -0.00033 0.00643 -0.01710 -0.00973 1.91303 A18 1.94898 0.00204 -0.00818 0.01761 0.00700 1.95599 A19 1.80405 0.00012 -0.00264 0.00158 -0.00129 1.80276 A20 1.87158 0.00068 -0.00628 0.02325 0.01761 1.88919 A21 1.96956 -0.00198 0.00449 -0.01606 -0.01094 1.95862 A22 1.94337 0.00118 -0.00333 -0.00754 -0.01358 1.92979 A23 1.94093 -0.00041 0.00649 -0.00776 -0.00015 1.94079 A24 1.87155 0.00116 0.00048 0.00912 0.01020 1.88175 A25 1.89669 -0.00032 -0.00792 0.02548 0.01825 1.91495 A26 1.96253 -0.00181 0.00618 -0.01899 -0.01202 1.95051 A27 1.84696 0.00013 -0.00141 -0.00073 -0.00247 1.84448 A28 2.05952 -0.00016 0.01028 -0.01735 -0.00553 2.05399 A29 1.88205 -0.00157 -0.00148 0.00623 0.00452 1.88657 A30 1.88881 0.00615 0.00878 0.01347 0.02244 1.91125 A31 1.87660 0.00084 -0.00449 -0.00163 -0.00804 1.86856 A32 1.88407 -0.00441 -0.00986 0.01205 0.00199 1.88607 A33 1.86408 -0.00100 -0.00510 -0.01336 -0.01773 1.84636 A34 2.39994 -0.00183 0.00165 -0.01976 -0.01953 2.38042 A35 1.92562 -0.00329 -0.00078 -0.02547 -0.02802 1.89760 A36 1.90903 0.00373 0.00046 0.01202 0.01028 1.91931 A37 2.36969 -0.00057 0.00466 -0.01677 -0.01138 2.35831 A38 1.90866 0.00098 -0.00882 0.02039 0.01150 1.92016 A39 1.96845 0.00062 0.00925 -0.01534 -0.00585 1.96260 A40 1.81862 0.00580 -0.00606 0.06641 0.05834 1.87696 A41 1.41833 -0.00238 0.00089 0.00968 0.00890 1.42723 A42 1.81198 -0.00586 -0.01980 -0.04969 -0.06875 1.74323 A43 1.85920 0.00390 0.01003 0.00125 0.01091 1.87012 A44 1.86180 -0.00055 0.00352 0.01500 0.01795 1.87974 D1 -0.33715 -0.00065 0.01908 -0.05910 -0.04085 -0.37800 D2 -3.06367 0.00072 -0.00794 0.03054 0.02258 -3.04109 D3 3.02152 0.00279 0.02038 0.06130 0.08001 3.10153 D4 0.29500 0.00417 -0.00663 0.15095 0.14344 0.43845 D5 2.65698 -0.00059 0.00564 0.00536 0.01062 2.66760 D6 0.53892 -0.00071 0.01362 -0.01658 -0.00315 0.53577 D7 -1.47257 -0.00131 0.01155 -0.01688 -0.00602 -1.47858 D8 -0.68907 -0.00392 0.00416 -0.10796 -0.10352 -0.79259 D9 -2.80714 -0.00404 0.01215 -0.12991 -0.11729 -2.92443 D10 1.46456 -0.00464 0.01007 -0.13021 -0.12015 1.34440 D11 -2.21162 -0.00048 -0.03122 0.15620 0.12457 -2.08705 D12 -1.08579 -0.00001 -0.02002 0.08460 0.06476 -1.02103 D13 0.52378 -0.00189 -0.00649 0.07067 0.06162 0.58540 D14 1.64961 -0.00142 0.00472 -0.00092 0.00181 1.65142 D15 -3.08774 0.00008 0.00779 -0.06590 -0.05817 3.13727 D16 0.25707 0.00061 -0.00257 -0.01800 -0.02025 0.23682 D17 0.46075 -0.00360 -0.02181 0.02352 0.00118 0.46193 D18 -2.47762 -0.00307 -0.03217 0.07142 0.03909 -2.43853 D19 1.28715 0.01073 0.00502 -0.02291 -0.01971 1.26744 D20 -0.12704 -0.00413 -0.00725 -0.04729 -0.05432 -0.18136 D21 -1.88406 0.00898 0.01037 0.05378 0.06509 -1.81897 D22 -0.05175 0.01305 0.02276 0.06177 0.08450 0.03275 D23 0.09595 0.00265 0.00657 0.03351 0.03907 0.13502 D24 1.92827 0.00672 0.01896 0.04150 0.05847 1.98674 D25 3.04521 -0.00116 0.00539 -0.02437 -0.01916 3.02605 D26 -0.38099 -0.00646 0.00998 -0.15261 -0.14246 -0.52345 D27 0.11467 -0.00082 -0.00521 0.02179 0.01626 0.13093 D28 2.97166 -0.00612 -0.00062 -0.10646 -0.10704 2.86462 D29 2.05434 0.00691 -0.01975 0.21095 0.19097 2.24531 D30 -2.23901 0.00646 -0.01514 0.19714 0.18213 -2.05688 D31 -0.03591 0.00515 -0.01059 0.17623 0.16566 0.12975 D32 -1.35550 0.00177 -0.01566 0.08932 0.07339 -1.28212 D33 0.63434 0.00132 -0.01105 0.07551 0.06455 0.69888 D34 2.83744 0.00001 -0.00650 0.05460 0.04808 2.88552 D35 0.52065 0.00002 -0.00172 -0.03849 -0.04048 0.48017 D36 2.66431 0.00006 -0.00102 -0.03577 -0.03722 2.62709 D37 -1.58019 -0.00105 -0.00426 -0.03168 -0.03591 -1.61610 D38 -1.61028 -0.00082 -0.00083 -0.05254 -0.05332 -1.66359 D39 0.53339 -0.00078 -0.00013 -0.04983 -0.05006 0.48333 D40 2.57207 -0.00189 -0.00337 -0.04573 -0.04874 2.52333 D41 2.69788 -0.00034 0.00379 -0.05987 -0.05638 2.64150 D42 -1.44164 -0.00030 0.00450 -0.05715 -0.05312 -1.49476 D43 0.59704 -0.00141 0.00126 -0.05306 -0.05181 0.54524 D44 2.30220 0.00440 0.01089 0.06447 0.07619 2.37840 D45 0.17091 0.00592 0.00937 0.06975 0.08061 0.25151 D46 -1.83438 0.00885 0.02187 0.08011 0.10417 -1.73021 D47 -2.38344 -0.00373 -0.01696 -0.03454 -0.05058 -2.43402 D48 2.12097 0.00342 0.00467 0.01500 0.02014 2.14112 D49 -0.14548 -0.00440 -0.00818 -0.05301 -0.05973 -0.20522 D50 -1.92425 0.00274 0.01345 -0.00347 0.01099 -1.91326 D51 1.87305 -0.00959 -0.02383 -0.04649 -0.06979 1.80326 D52 0.09428 -0.00244 -0.00220 0.00304 0.00093 0.09521 D53 -2.11677 -0.00220 -0.00862 -0.04089 -0.04984 -2.16662 D54 1.91893 -0.00317 -0.02066 -0.03653 -0.05987 1.85906 D55 -0.09459 -0.00150 -0.00871 -0.03381 -0.04279 -0.13738 D56 0.06092 0.00197 0.00273 0.02140 0.02376 0.08469 D57 -2.76124 -0.00266 -0.02415 0.07231 0.04714 -2.71409 D58 2.82149 -0.00258 0.00785 -0.10232 -0.09318 2.72831 D59 -0.00067 -0.00720 -0.01903 -0.05142 -0.06980 -0.07047 D60 0.06064 0.00533 0.01774 0.05291 0.06977 0.13040 D61 2.93269 0.00128 0.02171 -0.03954 -0.01884 2.91385 D62 -1.53948 0.00912 0.01622 0.03125 0.04953 -1.48995 D63 -0.05897 0.00583 0.01299 0.02816 0.04141 -0.01756 D64 1.84198 0.00591 -0.00392 0.07153 0.06919 1.91117 D65 -2.96070 0.00262 -0.00714 0.06844 0.06108 -2.89962 Item Value Threshold Converged? Maximum Force 0.017394 0.000450 NO RMS Force 0.005096 0.000300 NO Maximum Displacement 0.537460 0.001800 NO RMS Displacement 0.096372 0.001200 NO Predicted change in Energy=-1.905475D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633177 1.748636 1.049045 2 1 0 0.078328 1.263200 1.720535 3 6 0 -1.939083 1.869963 1.375038 4 1 0 -2.372981 1.185485 2.129959 5 6 0 -2.851445 2.409039 0.389540 6 1 0 -3.902611 2.511176 0.628241 7 6 0 -2.394766 2.493392 -0.885738 8 1 0 -3.083482 2.791360 -1.682635 9 6 0 -0.947250 2.702933 -1.244380 10 1 0 -0.604359 1.944831 -1.980995 11 1 0 -0.835094 3.655092 -1.789592 12 6 0 -0.025999 2.626267 -0.007344 13 1 0 0.973245 2.257590 -0.308189 14 1 0 0.145555 3.625673 0.439590 15 6 0 -3.296410 -0.582552 0.723756 16 6 0 -2.114262 0.327973 -1.059563 17 6 0 -1.201958 -0.038975 -0.100273 18 1 0 -3.679299 -1.605010 0.774095 19 1 0 -2.104962 0.484323 -2.118811 20 1 0 -0.152820 -0.231189 -0.089160 21 1 0 -3.754447 0.181938 1.411555 22 8 0 -1.872965 -0.618874 1.014232 23 8 0 -3.409766 -0.087568 -0.640863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092148 0.000000 3 C 1.351436 2.134825 0.000000 4 H 2.124249 2.486481 1.107559 0.000000 5 C 2.406614 3.415855 1.447140 2.180613 0.000000 6 H 3.383451 4.312590 2.196430 2.520393 1.082756 7 C 2.720522 3.797661 2.389020 3.287176 1.357204 8 H 3.814884 4.890182 3.392342 4.197562 2.119887 9 C 2.503822 3.451864 2.922143 3.965038 2.526267 10 H 3.036522 3.825181 3.612485 4.539227 3.299139 11 H 3.425377 4.344707 3.797414 4.881285 3.219772 12 C 1.501619 2.203271 2.478480 3.486007 2.861442 13 H 2.163726 2.430105 3.386024 4.276822 3.890760 14 H 2.121586 2.688237 2.881544 3.892929 3.234921 15 C 3.554302 3.973566 2.877731 2.440509 3.042912 16 C 2.942469 3.662109 2.887162 3.312901 2.640866 17 C 2.200000 2.578786 2.522685 2.800810 2.992240 18 H 4.538876 4.821010 3.932546 3.366258 4.116529 19 H 3.714829 4.484862 3.762246 4.314570 3.248630 20 H 2.333659 2.358309 3.122411 3.443918 3.805592 21 H 3.511165 3.994341 2.479175 1.852473 2.611495 22 O 2.672712 2.801537 2.515723 2.179581 3.242827 23 O 3.733213 4.423525 3.171544 3.220720 2.757988 6 7 8 9 10 6 H 0.000000 7 C 2.136831 0.000000 8 H 2.467717 1.094605 0.000000 9 C 3.503946 1.505933 2.182515 0.000000 10 H 4.243504 2.169347 2.636603 1.111258 0.000000 11 H 4.069904 2.144546 2.410958 1.102924 1.736337 12 C 3.930056 2.529880 3.490281 1.544293 2.166600 13 H 4.971437 3.425298 4.316370 2.182450 2.320546 14 H 4.203016 3.080874 3.953049 2.209395 3.040860 15 C 3.154007 3.586762 4.149619 4.492942 4.577169 16 C 3.288351 2.190419 2.719537 2.652642 2.396471 17 C 3.785173 2.907340 3.748973 2.981932 2.798165 18 H 4.124819 4.604559 5.071350 5.486046 5.444919 19 H 3.858235 2.375040 2.543653 2.650879 2.098544 20 H 4.700656 3.617209 4.501527 3.251880 2.918560 21 H 2.461886 3.531162 4.102839 4.614083 4.953811 22 O 3.750423 3.683526 4.513108 4.122218 4.141658 23 O 2.933768 2.784158 3.078957 3.770293 3.714418 11 12 13 14 15 11 H 0.000000 12 C 2.211227 0.000000 13 H 2.723537 1.106760 0.000000 14 H 2.435526 1.108148 1.765189 0.000000 15 C 5.507506 4.639679 5.230800 5.443990 0.000000 16 C 3.638534 3.278744 3.717618 4.269550 2.325243 17 C 4.078544 2.914624 3.170008 3.941686 2.315433 18 H 6.506201 5.644550 6.143059 6.488562 1.092958 19 H 3.431432 3.656270 3.987254 4.634471 3.261588 20 H 4.296527 2.861439 2.740441 3.904355 3.265953 21 H 5.552725 4.678605 5.442143 5.292829 1.125749 22 O 5.215879 3.871155 4.257201 4.735063 1.453235 23 O 4.685724 4.383620 4.982090 5.253174 1.456037 16 17 18 19 20 16 C 0.000000 17 C 1.373749 0.000000 18 H 3.089994 3.058463 0.000000 19 H 1.070765 2.272389 3.900352 0.000000 20 H 2.258672 1.066658 3.881835 2.905563 0.000000 21 H 2.969505 2.974832 1.898733 3.908417 3.923587 22 O 2.292460 1.424309 2.071948 3.329689 2.080065 23 O 1.423487 2.273546 2.092220 2.052779 3.306463 21 22 23 21 H 0.000000 22 O 2.083060 0.000000 23 O 2.098537 2.320212 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 -0.994399 -1.367824 -0.258828 2 1 0 -0.867474 -2.428964 -0.033751 3 6 0 -0.315849 -0.775532 -1.266370 4 1 0 0.618301 -1.242046 -1.635713 5 6 0 -0.433312 0.657319 -1.431759 6 1 0 0.104905 1.152886 -2.229943 7 6 0 -0.985669 1.348870 -0.402846 8 1 0 -0.995175 2.442906 -0.436817 9 6 0 -2.017737 0.776008 0.532301 10 1 0 -1.722603 0.925734 1.593137 11 1 0 -2.954950 1.351049 0.446275 12 6 0 -2.236232 -0.734989 0.299948 13 1 0 -2.539962 -1.218506 1.248039 14 1 0 -3.063729 -0.925635 -0.412017 15 6 0 2.310846 -0.062787 -0.331596 16 6 0 0.593536 0.766381 0.998850 17 6 0 0.565944 -0.604000 1.090950 18 1 0 3.363992 -0.118834 -0.044718 19 1 0 0.267856 1.590502 1.599928 20 1 0 0.147814 -1.307280 1.775292 21 1 0 2.064914 -0.103449 -1.429400 22 8 0 1.610773 -1.166714 0.303333 23 8 0 1.720893 1.149335 0.218641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0236302 1.1396092 1.0278429 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 386.4297534295 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998190 -0.052331 -0.013520 -0.026376 Ang= -6.90 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) = 0.107010605146E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0003 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 0.018933540 0.019567982 0.018339659 2 1 -0.000687144 -0.001549716 -0.001116492 3 6 -0.016089073 -0.001598361 0.002577665 4 1 0.002154646 0.017867011 0.007461605 5 6 0.002079183 -0.001807209 0.008848091 6 1 -0.000767478 0.000740018 0.001375144 7 6 -0.004060312 0.034149488 -0.007474224 8 1 -0.000578538 -0.005625025 -0.001261073 9 6 0.008039532 -0.001641420 0.000530325 10 1 -0.000082553 0.001692762 -0.001761737 11 1 0.000811385 0.004045540 0.003266901 12 6 0.001305481 -0.001290187 -0.006148325 13 1 -0.000150478 0.000607997 0.000149668 14 1 -0.001064323 0.001954419 -0.001926464 15 6 -0.000987354 0.006302981 -0.001045858 16 6 -0.006705239 -0.034595087 0.003178454 17 6 -0.008511053 -0.019229645 -0.010500797 18 1 -0.001531154 0.000220778 -0.001310721 19 1 0.001648656 0.001071712 0.000266457 20 1 0.001287080 0.000235222 -0.000270937 21 1 0.000852152 -0.011043039 -0.006027849 22 8 0.004834164 -0.008827393 -0.007784315 23 8 -0.000731122 -0.001248828 0.000634821 ------------------------------------------------------------------- Cartesian Forces: Max 0.034595087 RMS 0.008864018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.028803380 RMS 0.004797011 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= -1.45D-02 DEPred=-1.91D-02 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 6.96D-01 DXNew= 1.4270D+00 2.0893D+00 Trust test= 7.62D-01 RLast= 6.96D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00579 0.00921 0.01443 0.01682 0.02049 Eigenvalues --- 0.02167 0.02223 0.02448 0.02600 0.02954 Eigenvalues --- 0.03107 0.03684 0.04094 0.04935 0.05395 Eigenvalues --- 0.05443 0.05817 0.05928 0.07501 0.08068 Eigenvalues --- 0.09174 0.09208 0.09391 0.09463 0.09687 Eigenvalues --- 0.11493 0.14326 0.14877 0.14957 0.15072 Eigenvalues --- 0.15205 0.15469 0.15866 0.19175 0.20258 Eigenvalues --- 0.21377 0.23416 0.27328 0.29138 0.30088 Eigenvalues --- 0.30299 0.32355 0.32381 0.32809 0.32887 Eigenvalues --- 0.32901 0.33950 0.34514 0.35067 0.35166 Eigenvalues --- 0.35178 0.35595 0.37169 0.37456 0.37923 Eigenvalues --- 0.41487 0.45213 0.50446 0.52637 0.57225 Eigenvalues --- 0.898201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.82871164D-03 EMin= 5.79140845D-03 Quartic linear search produced a step of 0.20882. Iteration 1 RMS(Cart)= 0.03915273 RMS(Int)= 0.00274039 Iteration 2 RMS(Cart)= 0.00360007 RMS(Int)= 0.00077578 Iteration 3 RMS(Cart)= 0.00001051 RMS(Int)= 0.00077576 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077576 Iteration 1 RMS(Cart)= 0.00011333 RMS(Int)= 0.00002010 Iteration 2 RMS(Cart)= 0.00001446 RMS(Int)= 0.00002134 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00002180 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00002189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06386 -0.00045 -0.00014 -0.00054 -0.00068 2.06318 R2 2.55384 0.01442 0.00106 0.02606 0.02715 2.58099 R3 2.83765 0.00663 -0.00195 0.01681 0.01473 2.85238 R4 4.15740 0.02806 0.00000 0.00000 0.00000 4.15740 R5 2.09298 0.00141 0.00145 -0.01831 -0.01720 2.07578 R6 2.73470 -0.00201 0.00165 -0.00901 -0.00761 2.72709 R7 3.50067 0.00850 0.03362 0.13790 0.17301 3.67368 R8 4.11881 0.00806 0.05761 0.17472 0.23257 4.35138 R9 2.04611 0.00112 0.00062 0.00092 0.00154 2.04765 R10 2.56474 0.01320 -0.00224 0.02171 0.01950 2.58425 R11 2.06850 -0.00025 -0.00046 0.00053 0.00008 2.06858 R12 2.84580 0.00591 -0.00335 0.01086 0.00755 2.85336 R13 4.13929 0.02880 0.00000 0.00000 0.00000 4.13929 R14 2.09997 -0.00001 0.00075 0.00098 0.00172 2.10170 R15 2.08422 0.00196 -0.00034 0.00520 0.00486 2.08909 R16 2.91829 -0.00444 0.00159 -0.00565 -0.00406 2.91423 R17 2.09147 -0.00038 -0.00031 -0.00156 -0.00188 2.08960 R18 2.09410 0.00082 0.00022 0.00229 0.00251 2.09661 R19 2.06539 0.00027 0.00134 0.00017 0.00150 2.06689 R20 2.12736 -0.00651 0.00267 -0.03042 -0.02883 2.09852 R21 2.74622 0.00136 0.00070 0.00149 -0.00040 2.74582 R22 2.75151 -0.00623 0.00712 -0.01297 -0.00583 2.74568 R23 2.59601 0.00226 0.00522 -0.00450 0.00112 2.59713 R24 2.02345 -0.00009 0.00089 -0.00139 -0.00050 2.02296 R25 2.69000 -0.00531 0.00552 -0.01104 -0.00522 2.68478 R26 2.01569 0.00122 0.00115 0.00230 0.00345 2.01914 R27 2.69155 -0.00561 0.00309 -0.01499 -0.01184 2.67971 A1 2.11896 -0.00016 -0.00030 0.01088 0.01031 2.12927 A2 2.01406 0.00018 0.00057 0.01140 0.01186 2.02593 A3 2.10360 -0.00024 -0.00606 -0.01228 -0.01935 2.08425 A4 2.08002 -0.00495 -0.00007 -0.01200 -0.01202 2.06800 A5 2.06962 -0.00335 -0.00286 0.00650 0.00317 2.07279 A6 2.03465 0.00928 -0.00224 0.00797 0.00552 2.04017 A7 1.94187 0.00798 -0.00188 0.01458 0.01019 1.95206 A8 1.64369 0.00288 0.01136 -0.01707 -0.00733 1.63636 A9 1.07480 -0.00431 -0.01616 -0.05669 -0.06971 1.00508 A10 2.09102 -0.00230 0.00273 -0.01352 -0.01038 2.08064 A11 2.03857 0.00224 -0.00149 0.01291 0.01040 2.04897 A12 2.12699 0.00038 -0.00280 -0.00008 -0.00253 2.12446 A13 2.08206 0.00007 -0.00215 0.01923 0.01627 2.09833 A14 2.16019 -0.00097 -0.00460 -0.01086 -0.01686 2.14333 A15 1.97526 0.00124 -0.00043 0.02159 0.02034 1.99560 A16 1.93856 -0.00031 -0.00060 -0.00581 -0.00667 1.93189 A17 1.91303 0.00106 -0.00203 -0.00801 -0.01005 1.90299 A18 1.95599 0.00019 0.00146 0.00735 0.00809 1.96408 A19 1.80276 0.00068 -0.00027 0.01745 0.01741 1.82017 A20 1.88919 0.00050 0.00368 0.02166 0.02554 1.91473 A21 1.95862 -0.00211 -0.00228 -0.03185 -0.03400 1.92462 A22 1.92979 0.00313 -0.00284 0.01746 0.01373 1.94352 A23 1.94079 0.00008 -0.00003 0.00668 0.00673 1.94752 A24 1.88175 -0.00038 0.00213 0.00215 0.00447 1.88622 A25 1.91495 -0.00078 0.00381 0.00757 0.01130 1.92624 A26 1.95051 -0.00294 -0.00251 -0.03444 -0.03659 1.91391 A27 1.84448 0.00073 -0.00052 -0.00074 -0.00134 1.84314 A28 2.05399 0.00110 -0.00115 -0.00818 -0.00800 2.04599 A29 1.88657 0.00033 0.00094 0.01048 0.01152 1.89810 A30 1.91125 -0.00193 0.00469 -0.01311 -0.00847 1.90278 A31 1.86856 -0.00132 -0.00168 0.00113 -0.00282 1.86574 A32 1.88607 -0.00197 0.00042 -0.00261 -0.00227 1.88380 A33 1.84636 0.00429 -0.00370 0.01545 0.01240 1.85876 A34 2.38042 -0.00350 -0.00408 -0.01455 -0.01891 2.36151 A35 1.89760 0.00502 -0.00585 0.01694 0.01060 1.90820 A36 1.91931 -0.00102 0.00215 0.01289 0.01474 1.93406 A37 2.35831 0.00073 -0.00238 -0.00335 -0.00536 2.35295 A38 1.92016 -0.00319 0.00240 -0.00475 -0.00270 1.91746 A39 1.96260 0.00226 -0.00122 0.00700 0.00574 1.96833 A40 1.87696 0.00435 0.01218 0.03570 0.04591 1.92287 A41 1.42723 0.00111 0.00186 0.00658 0.00683 1.43406 A42 1.74323 -0.00300 -0.01436 -0.04737 -0.06101 1.68222 A43 1.87012 -0.00165 0.00228 -0.00881 -0.00636 1.86376 A44 1.87974 -0.00453 0.00375 -0.01904 -0.01590 1.86384 D1 -0.37800 0.00373 -0.00853 0.03883 0.02988 -0.34812 D2 -3.04109 -0.00100 0.00472 0.03105 0.03580 -3.00528 D3 3.10153 0.00446 0.01671 0.00156 0.01769 3.11922 D4 0.43845 -0.00027 0.02995 -0.00621 0.02362 0.46206 D5 2.66760 0.00079 0.00222 -0.00796 -0.00589 2.66172 D6 0.53577 -0.00044 -0.00066 -0.03430 -0.03505 0.50072 D7 -1.47858 -0.00114 -0.00126 -0.03827 -0.03974 -1.51832 D8 -0.79259 0.00004 -0.02162 0.02743 0.00576 -0.78683 D9 -2.92443 -0.00119 -0.02449 0.00109 -0.02340 -2.94783 D10 1.34440 -0.00189 -0.02509 -0.00288 -0.02809 1.31631 D11 -2.08705 -0.00020 0.02601 0.06639 0.09095 -1.99610 D12 -1.02103 -0.00475 0.01352 -0.00372 0.01048 -1.01055 D13 0.58540 0.00114 0.01287 0.07376 0.08462 0.67002 D14 1.65142 -0.00341 0.00038 0.00366 0.00416 1.65557 D15 3.13727 -0.00026 -0.01215 -0.02055 -0.03278 3.10450 D16 0.23682 -0.00174 -0.00423 -0.01758 -0.02156 0.21525 D17 0.46193 -0.00112 0.00025 -0.02272 -0.02221 0.43972 D18 -2.43853 -0.00260 0.00816 -0.01975 -0.01099 -2.44952 D19 1.26744 -0.00402 -0.00412 -0.09011 -0.09598 1.17146 D20 -0.18136 -0.00084 -0.01134 -0.03455 -0.04621 -0.22757 D21 -1.81897 -0.00821 0.01359 -0.01216 0.00074 -1.81823 D22 0.03275 -0.00944 0.01764 -0.01547 0.00146 0.03421 D23 0.13502 -0.00007 0.00816 0.02191 0.02909 0.16411 D24 1.98674 -0.00130 0.01221 0.01860 0.02981 2.01655 D25 3.02605 -0.00111 -0.00400 -0.08088 -0.08506 2.94098 D26 -0.52345 0.00021 -0.02975 0.01334 -0.01643 -0.53988 D27 0.13093 -0.00224 0.00340 -0.07590 -0.07245 0.05848 D28 2.86462 -0.00092 -0.02235 0.01831 -0.00382 2.86080 D29 2.24531 0.00121 0.03988 0.03750 0.07719 2.32250 D30 -2.05688 0.00246 0.03803 0.05073 0.08873 -1.96815 D31 0.12975 0.00066 0.03459 0.00868 0.04328 0.17303 D32 -1.28212 0.00224 0.01532 0.12669 0.14193 -1.14019 D33 0.69888 0.00350 0.01348 0.13992 0.15347 0.85235 D34 2.88552 0.00169 0.01004 0.09786 0.10801 2.99353 D35 0.48017 -0.00142 -0.00845 -0.02369 -0.03237 0.44779 D36 2.62709 0.00025 -0.00777 0.00160 -0.00628 2.62081 D37 -1.61610 -0.00111 -0.00750 -0.01536 -0.02288 -1.63898 D38 -1.66359 -0.00150 -0.01113 -0.03623 -0.04765 -1.71124 D39 0.48333 0.00018 -0.01045 -0.01094 -0.02156 0.46177 D40 2.52333 -0.00119 -0.01018 -0.02789 -0.03816 2.48517 D41 2.64150 -0.00148 -0.01177 -0.05293 -0.06474 2.57676 D42 -1.49476 0.00020 -0.01109 -0.02765 -0.03865 -1.53341 D43 0.54524 -0.00117 -0.01082 -0.04460 -0.05526 0.48998 D44 2.37840 0.00098 0.01591 0.06052 0.07687 2.45527 D45 0.25151 0.00085 0.01683 0.05137 0.06943 0.32094 D46 -1.73021 -0.00252 0.02175 0.03423 0.05757 -1.67264 D47 -2.43402 -0.00118 -0.01056 -0.03581 -0.04556 -2.47959 D48 2.14112 0.00148 0.00421 0.01118 0.01588 2.15700 D49 -0.20522 -0.00047 -0.01247 -0.03844 -0.04989 -0.25510 D50 -1.91326 0.00219 0.00230 0.00855 0.01156 -1.90171 D51 1.80326 -0.00130 -0.01457 -0.03363 -0.04792 1.75534 D52 0.09521 0.00136 0.00019 0.01336 0.01352 0.10873 D53 -2.16662 -0.00223 -0.01041 -0.01816 -0.02872 -2.19533 D54 1.85906 -0.00083 -0.01250 0.00353 -0.01103 1.84803 D55 -0.13738 -0.00050 -0.00894 -0.00408 -0.01279 -0.15018 D56 0.08469 -0.00154 0.00496 -0.03784 -0.03280 0.05189 D57 -2.71409 -0.00097 0.00984 -0.03477 -0.02506 -2.73915 D58 2.72831 0.00030 -0.01946 0.01038 -0.00838 2.71992 D59 -0.07047 0.00087 -0.01458 0.01345 -0.00064 -0.07112 D60 0.13040 -0.00026 0.01457 -0.00601 0.00796 0.13836 D61 2.91385 -0.00023 -0.00393 0.01972 0.01583 2.92968 D62 -1.48995 -0.00139 0.01034 -0.00845 0.00333 -1.48662 D63 -0.01756 -0.00133 0.00865 -0.01665 -0.00800 -0.02556 D64 1.91117 -0.00091 0.01445 -0.00450 0.01120 1.92237 D65 -2.89962 -0.00085 0.01275 -0.01270 -0.00013 -2.89975 Item Value Threshold Converged? Maximum Force 0.014328 0.000450 NO RMS Force 0.003263 0.000300 NO Maximum Displacement 0.157312 0.001800 NO RMS Displacement 0.039363 0.001200 NO Predicted change in Energy=-5.199494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628159 1.748081 1.053813 2 1 0 0.071574 1.238592 1.719241 3 6 0 -1.943329 1.918995 1.380200 4 1 0 -2.380943 1.268730 2.149781 5 6 0 -2.843130 2.447541 0.383417 6 1 0 -3.894524 2.553568 0.623114 7 6 0 -2.389999 2.506307 -0.905516 8 1 0 -3.084484 2.718358 -1.724645 9 6 0 -0.935613 2.716614 -1.252536 10 1 0 -0.608371 1.991791 -2.030010 11 1 0 -0.819190 3.704717 -1.734430 12 6 0 -0.012969 2.610498 -0.021410 13 1 0 0.985043 2.239101 -0.319330 14 1 0 0.159270 3.620547 0.404116 15 6 0 -3.297161 -0.633550 0.720368 16 6 0 -2.135009 0.333897 -1.021924 17 6 0 -1.214881 -0.046943 -0.074746 18 1 0 -3.687731 -1.654870 0.745990 19 1 0 -2.105999 0.537111 -2.072562 20 1 0 -0.161434 -0.225554 -0.077216 21 1 0 -3.752342 0.102086 1.416671 22 8 0 -1.874768 -0.669850 1.014926 23 8 0 -3.425860 -0.111065 -0.629269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091787 0.000000 3 C 1.365801 2.153539 0.000000 4 H 2.122068 2.490203 1.098455 0.000000 5 C 2.417596 3.426585 1.443114 2.173305 0.000000 6 H 3.391674 4.319790 2.187012 2.504485 1.083571 7 C 2.741890 3.815206 2.401863 3.296439 1.367526 8 H 3.833380 4.900078 3.403127 4.196137 2.139046 9 C 2.520284 3.468492 2.929674 3.970026 2.527323 10 H 3.093502 3.884138 3.662915 4.597334 3.320615 11 H 3.411630 4.336252 3.762102 4.843572 3.187804 12 C 1.509413 2.217914 2.483742 3.481624 2.863608 13 H 2.174637 2.447697 3.400917 4.285789 3.897719 14 H 2.132670 2.722308 2.875577 3.876992 3.223473 15 C 3.592621 3.981336 2.963735 2.549774 3.132540 16 C 2.929027 3.633383 2.884350 3.315736 2.635129 17 C 2.200000 2.554595 2.551943 2.835351 3.013894 18 H 4.586481 4.842697 4.027117 3.496536 4.204116 19 H 3.663970 4.428506 3.722583 4.294070 3.197645 20 H 2.322131 2.329222 3.146156 3.481180 3.814330 21 H 3.549857 4.000691 2.564180 1.944028 2.719456 22 O 2.720650 2.815396 2.615385 2.302651 3.324854 23 O 3.757170 4.423700 3.218231 3.273959 2.812752 6 7 8 9 10 6 H 0.000000 7 C 2.145352 0.000000 8 H 2.489034 1.094645 0.000000 9 C 3.507107 1.509931 2.200122 0.000000 10 H 4.260688 2.168736 2.598516 1.112170 0.000000 11 H 4.042380 2.142598 2.470740 1.105497 1.750980 12 C 3.935114 2.538262 3.513808 1.542143 2.184440 13 H 4.979685 3.435975 4.331934 2.188107 2.350863 14 H 4.197577 3.074970 3.983404 2.181825 3.027721 15 C 3.244075 3.650362 4.154348 4.548940 4.656886 16 C 3.275512 2.190419 2.661010 2.677512 2.468901 17 C 3.798704 2.930899 3.723503 3.017023 2.889178 18 H 4.215307 4.661220 5.058959 5.538785 5.521483 19 H 3.812032 2.306596 2.415847 2.606238 2.088251 20 H 4.706372 3.621553 4.463727 3.261454 2.988273 21 H 2.580642 3.609544 4.142316 4.679144 5.033404 22 O 3.824049 3.747203 4.522014 4.182288 4.237892 23 O 2.981339 2.828420 3.053199 3.819105 3.784484 11 12 13 14 15 11 H 0.000000 12 C 2.186720 0.000000 13 H 2.721359 1.105767 0.000000 14 H 2.353263 1.109477 1.764559 0.000000 15 C 5.566591 4.675468 5.260263 5.490380 0.000000 16 C 3.688017 3.269097 3.722656 4.254336 2.306974 17 C 4.121417 2.917093 3.182057 3.945641 2.304822 18 H 6.565530 5.682089 6.175171 6.538067 1.093753 19 H 3.435686 3.589837 3.940194 4.557736 3.254192 20 H 4.315788 2.840483 2.729020 3.889347 3.261194 21 H 5.613535 4.726851 5.479357 5.357756 1.110490 22 O 5.273522 3.911645 4.291940 4.787265 1.453026 23 O 4.751453 4.407292 5.007536 5.276929 1.452954 16 17 18 19 20 16 C 0.000000 17 C 1.374344 0.000000 18 H 3.080854 3.061702 0.000000 19 H 1.070503 2.264173 3.905239 0.000000 20 H 2.258419 1.068484 3.892991 2.888666 0.000000 21 H 2.935345 2.947074 1.881723 3.882581 3.903033 22 O 2.285605 1.418043 2.080727 3.323071 2.079828 23 O 1.420727 2.280359 2.084046 2.060402 3.312755 21 22 23 21 H 0.000000 22 O 2.069437 0.000000 23 O 2.082762 2.328413 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 -0.989392 -1.374834 -0.286319 2 1 0 -0.826263 -2.434385 -0.079581 3 6 0 -0.359292 -0.732571 -1.313881 4 1 0 0.552890 -1.180494 -1.730885 5 6 0 -0.491096 0.700441 -1.421971 6 1 0 0.033851 1.221553 -2.213804 7 6 0 -1.021657 1.366087 -0.351668 8 1 0 -0.971700 2.458472 -0.302210 9 6 0 -2.043800 0.747443 0.571584 10 1 0 -1.768628 0.920953 1.635114 11 1 0 -3.006916 1.276171 0.449200 12 6 0 -2.228032 -0.763164 0.321921 13 1 0 -2.516963 -1.275529 1.258256 14 1 0 -3.072057 -0.925313 -0.379697 15 6 0 2.346367 -0.041263 -0.321296 16 6 0 0.603121 0.735193 0.974983 17 6 0 0.593508 -0.636981 1.051588 18 1 0 3.400719 -0.071745 -0.031971 19 1 0 0.226921 1.533811 1.580509 20 1 0 0.170784 -1.350690 1.725073 21 1 0 2.116451 -0.071523 -1.407303 22 8 0 1.662269 -1.169723 0.286877 23 8 0 1.738049 1.156799 0.231579 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0173535 1.1164960 1.0066653 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 385.0036661856 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.012896 -0.004840 -0.004258 Ang= -1.65 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) = 0.433828295002E-02 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0001 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 0.005494243 0.022850432 0.014014330 2 1 -0.001678092 0.000296057 -0.001247037 3 6 -0.000029037 -0.005280347 -0.003489657 4 1 0.000494740 0.014273464 0.007974346 5 6 0.003806601 -0.001449824 -0.000270527 6 1 -0.000572799 0.000730157 0.000526660 7 6 -0.003716024 0.027224048 0.003347525 8 1 0.000880362 -0.002213983 0.001195475 9 6 0.002879612 -0.001066443 -0.000776666 10 1 0.000206101 0.002091388 0.000227089 11 1 0.000010700 0.002387063 0.001238350 12 6 -0.000497267 -0.003416960 -0.001289166 13 1 -0.000813670 -0.000282018 0.000101693 14 1 -0.000047057 0.000750570 0.000343576 15 6 -0.002371305 0.003211298 0.000696451 16 6 -0.003147649 -0.031047040 -0.002603331 17 6 -0.006795465 -0.015934450 -0.011101468 18 1 -0.000244093 -0.000276087 -0.000856420 19 1 0.000668097 -0.001260475 -0.000808602 20 1 0.000515645 -0.000106458 -0.000299331 21 1 -0.001418831 -0.005577335 -0.001748737 22 8 0.003706366 -0.006468067 -0.005195323 23 8 0.002668819 0.000565012 0.000020771 ------------------------------------------------------------------- Cartesian Forces: Max 0.031047040 RMS 0.007059893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.027149464 RMS 0.003635482 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= -6.36D-03 DEPred=-5.20D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-01 DXNew= 2.4000D+00 1.5490D+00 Trust test= 1.22D+00 RLast= 5.16D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.00876 0.01235 0.01664 0.01978 Eigenvalues --- 0.02196 0.02226 0.02261 0.02481 0.02638 Eigenvalues --- 0.03136 0.03690 0.04002 0.04791 0.05238 Eigenvalues --- 0.05474 0.05857 0.06048 0.07660 0.08147 Eigenvalues --- 0.09218 0.09344 0.09436 0.09696 0.10113 Eigenvalues --- 0.11736 0.14455 0.14854 0.15063 0.15147 Eigenvalues --- 0.15200 0.15304 0.15786 0.19138 0.20265 Eigenvalues --- 0.21703 0.23453 0.27321 0.29275 0.30184 Eigenvalues --- 0.30491 0.32329 0.32436 0.32671 0.32878 Eigenvalues --- 0.32936 0.33962 0.34579 0.35063 0.35175 Eigenvalues --- 0.35250 0.36024 0.37211 0.37473 0.38009 Eigenvalues --- 0.41754 0.45191 0.50676 0.52849 0.62710 Eigenvalues --- 0.848791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.35423998D-03 EMin= 5.06858647D-03 Quartic linear search produced a step of 0.79893. Iteration 1 RMS(Cart)= 0.05056706 RMS(Int)= 0.01410522 Iteration 2 RMS(Cart)= 0.01949491 RMS(Int)= 0.00171197 Iteration 3 RMS(Cart)= 0.00029906 RMS(Int)= 0.00170730 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00170730 Iteration 1 RMS(Cart)= 0.00019890 RMS(Int)= 0.00003863 Iteration 2 RMS(Cart)= 0.00002974 RMS(Int)= 0.00004121 Iteration 3 RMS(Cart)= 0.00000549 RMS(Int)= 0.00004219 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00004238 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00004242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06318 -0.00197 -0.00054 -0.00815 -0.00869 2.05449 R2 2.58099 -0.00214 0.02169 -0.01104 0.01071 2.59170 R3 2.85238 -0.00156 0.01177 -0.00869 0.00303 2.85540 R4 4.15740 0.02468 0.00000 0.00000 0.00000 4.15740 R5 2.07578 -0.00151 -0.01374 -0.00542 -0.01962 2.05616 R6 2.72709 -0.00396 -0.00608 -0.02226 -0.02857 2.69853 R7 3.67368 0.00556 0.13823 0.13294 0.27411 3.94779 R8 4.35138 0.00735 0.18581 0.18395 0.37056 4.72194 R9 2.04765 0.00074 0.00123 0.00315 0.00438 2.05203 R10 2.58425 -0.00102 0.01558 -0.01232 0.00357 2.58781 R11 2.06858 -0.00188 0.00006 -0.00737 -0.00731 2.06127 R12 2.85336 0.00127 0.00604 0.00286 0.00878 2.86213 R13 4.13929 0.02715 0.00000 0.00000 0.00000 4.13929 R14 2.10170 -0.00146 0.00138 -0.00653 -0.00516 2.09654 R15 2.08909 0.00159 0.00388 0.00642 0.01030 2.09939 R16 2.91423 -0.00329 -0.00325 -0.00507 -0.00859 2.90564 R17 2.08960 -0.00067 -0.00150 -0.00291 -0.00441 2.08519 R18 2.09661 0.00081 0.00201 0.00353 0.00553 2.10214 R19 2.06689 0.00032 0.00120 0.00124 0.00244 2.06933 R20 2.09852 -0.00103 -0.02304 0.01249 -0.01258 2.08595 R21 2.74582 0.00142 -0.00032 0.00562 -0.00023 2.74559 R22 2.74568 -0.00126 -0.00465 0.00778 0.00315 2.74883 R23 2.59713 0.00254 0.00090 0.01386 0.01541 2.61255 R24 2.02296 0.00057 -0.00040 0.00299 0.00259 2.02555 R25 2.68478 -0.00406 -0.00417 0.00414 0.00052 2.68531 R26 2.01914 0.00053 0.00276 0.00295 0.00571 2.02485 R27 2.67971 0.00069 -0.00946 0.01612 0.00672 2.68644 A1 2.12927 -0.00090 0.00824 -0.00848 0.00006 2.12933 A2 2.02593 -0.00064 0.00948 -0.00296 0.00681 2.03274 A3 2.08425 0.00135 -0.01546 0.00969 -0.00631 2.07794 A4 2.06800 -0.00310 -0.00960 0.00708 -0.00221 2.06579 A5 2.07279 -0.00097 0.00253 0.00028 0.00218 2.07497 A6 2.04017 0.00498 0.00441 -0.01248 -0.00828 2.03189 A7 1.95206 0.00433 0.00815 -0.02454 -0.02422 1.92784 A8 1.63636 0.00065 -0.00585 -0.04712 -0.05470 1.58166 A9 1.00508 -0.00197 -0.05570 -0.04084 -0.08959 0.91549 A10 2.08064 -0.00053 -0.00829 0.00581 -0.00172 2.07892 A11 2.04897 0.00042 0.00831 -0.00990 -0.00307 2.04590 A12 2.12446 0.00033 -0.00202 0.00469 0.00320 2.12766 A13 2.09833 -0.00079 0.01300 -0.01093 0.00195 2.10028 A14 2.14333 0.00080 -0.01347 0.00920 -0.00595 2.13738 A15 1.99560 0.00000 0.01625 -0.00394 0.01233 2.00793 A16 1.93189 0.00069 -0.00533 0.00264 -0.00232 1.92958 A17 1.90299 0.00110 -0.00803 -0.00039 -0.00858 1.89440 A18 1.96408 -0.00195 0.00646 -0.00649 -0.00204 1.96204 A19 1.82017 -0.00002 0.01391 0.00655 0.02068 1.84085 A20 1.91473 0.00038 0.02040 -0.00003 0.02084 1.93557 A21 1.92462 -0.00002 -0.02716 -0.00129 -0.02799 1.89663 A22 1.94352 0.00091 0.01097 0.00134 0.01056 1.95408 A23 1.94752 0.00045 0.00537 0.00340 0.00875 1.95626 A24 1.88622 -0.00118 0.00357 -0.01052 -0.00629 1.87993 A25 1.92624 -0.00029 0.00903 -0.00145 0.00785 1.93410 A26 1.91391 -0.00031 -0.02924 0.00475 -0.02417 1.88974 A27 1.84314 0.00035 -0.00107 0.00241 0.00119 1.84433 A28 2.04599 -0.00006 -0.00639 -0.00247 -0.00635 2.03965 A29 1.89810 0.00054 0.00921 -0.00612 0.00332 1.90141 A30 1.90278 -0.00206 -0.00677 -0.01139 -0.01822 1.88456 A31 1.86574 -0.00061 -0.00225 0.00188 -0.00522 1.86052 A32 1.88380 0.00178 -0.00181 0.02746 0.02633 1.91012 A33 1.85876 0.00050 0.00991 -0.01004 0.00107 1.85983 A34 2.36151 -0.00110 -0.01510 -0.00516 -0.01993 2.34158 A35 1.90820 0.00118 0.00847 -0.00377 0.00398 1.91218 A36 1.93406 0.00005 0.01178 0.01073 0.02311 1.95717 A37 2.35295 -0.00018 -0.00428 -0.01587 -0.02007 2.33288 A38 1.91746 -0.00128 -0.00216 -0.00355 -0.00799 1.90948 A39 1.96833 0.00081 0.00458 -0.00341 -0.00013 1.96820 A40 1.92287 0.00238 0.03668 0.02584 0.05893 1.98179 A41 1.43406 0.00050 0.00546 0.00590 0.00839 1.44245 A42 1.68222 0.00156 -0.04874 -0.00537 -0.05263 1.62959 A43 1.86376 -0.00085 -0.00508 0.00775 0.00327 1.86703 A44 1.86384 0.00055 -0.01270 0.01605 0.00150 1.86534 D1 -0.34812 0.00294 0.02387 0.01334 0.03679 -0.31133 D2 -3.00528 -0.00044 0.02860 0.02808 0.05709 -2.94819 D3 3.11922 0.00377 0.01414 0.02012 0.03356 -3.13040 D4 0.46206 0.00039 0.01887 0.03486 0.05386 0.51592 D5 2.66172 0.00085 -0.00470 0.02433 0.01979 2.68150 D6 0.50072 0.00022 -0.02800 0.02273 -0.00521 0.49551 D7 -1.51832 0.00025 -0.03175 0.02421 -0.00769 -1.52602 D8 -0.78683 0.00000 0.00460 0.01674 0.02177 -0.76506 D9 -2.94783 -0.00063 -0.01870 0.01514 -0.00322 -2.95105 D10 1.31631 -0.00060 -0.02244 0.01663 -0.00571 1.31061 D11 -1.99610 -0.00050 0.07266 0.05751 0.12567 -1.87043 D12 -1.01055 -0.00318 0.00838 -0.00317 0.00805 -1.00250 D13 0.67002 0.00123 0.06761 0.04643 0.10870 0.77872 D14 1.65557 -0.00145 0.00332 -0.01425 -0.00892 1.64665 D15 3.10450 0.00022 -0.02619 -0.02651 -0.05271 3.05179 D16 0.21525 -0.00077 -0.01723 -0.02974 -0.04656 0.16869 D17 0.43972 -0.00092 -0.01774 -0.01730 -0.03439 0.40533 D18 -2.44952 -0.00191 -0.00878 -0.02053 -0.02824 -2.47776 D19 1.17146 -0.00286 -0.07668 -0.07905 -0.15675 1.01471 D20 -0.22757 0.00041 -0.03692 -0.01455 -0.05294 -0.28052 D21 -1.81823 -0.00579 0.00059 -0.00084 -0.00416 -1.82239 D22 0.03421 -0.00678 0.00117 0.00805 0.00556 0.03977 D23 0.16411 -0.00061 0.02324 0.00934 0.03156 0.19567 D24 2.01655 -0.00161 0.02382 0.01823 0.04127 2.05782 D25 2.94098 -0.00013 -0.06796 -0.00979 -0.07777 2.86321 D26 -0.53988 -0.00010 -0.01312 -0.03093 -0.04420 -0.58408 D27 0.05848 -0.00101 -0.05788 -0.01321 -0.07064 -0.01216 D28 2.86080 -0.00098 -0.00305 -0.03435 -0.03707 2.82373 D29 2.32250 0.00049 0.06167 0.07661 0.13817 2.46067 D30 -1.96815 0.00146 0.07089 0.08570 0.15683 -1.81132 D31 0.17303 0.00089 0.03457 0.07938 0.11419 0.28721 D32 -1.14019 0.00036 0.11339 0.05516 0.16848 -0.97171 D33 0.85235 0.00134 0.12261 0.06425 0.18713 1.03949 D34 2.99353 0.00077 0.08629 0.05793 0.14449 3.13802 D35 0.44779 -0.00155 -0.02586 -0.07048 -0.09629 0.35150 D36 2.62081 -0.00053 -0.00502 -0.06618 -0.07115 2.54966 D37 -1.63898 -0.00045 -0.01828 -0.06131 -0.07937 -1.71836 D38 -1.71124 -0.00134 -0.03807 -0.06928 -0.10740 -1.81864 D39 0.46177 -0.00032 -0.01722 -0.06498 -0.08226 0.37952 D40 2.48517 -0.00024 -0.03049 -0.06011 -0.09048 2.39468 D41 2.57676 -0.00152 -0.05173 -0.07642 -0.12801 2.44875 D42 -1.53341 -0.00049 -0.03088 -0.07213 -0.10287 -1.63628 D43 0.48998 -0.00042 -0.04415 -0.06726 -0.11110 0.37888 D44 2.45527 -0.00048 0.06142 0.01759 0.07988 2.53515 D45 0.32094 -0.00067 0.05547 0.02583 0.08397 0.40491 D46 -1.67264 -0.00180 0.04599 0.02336 0.07261 -1.60003 D47 -2.47959 0.00094 -0.03640 -0.01025 -0.04508 -2.52467 D48 2.15700 -0.00094 0.01269 -0.00544 0.00817 2.16516 D49 -0.25510 0.00082 -0.03986 -0.01599 -0.05423 -0.30933 D50 -1.90171 -0.00107 0.00923 -0.01118 -0.00098 -1.90269 D51 1.75534 0.00281 -0.03828 0.01160 -0.02598 1.72935 D52 0.10873 0.00092 0.01080 0.01641 0.02726 0.13600 D53 -2.19533 0.00036 -0.02294 0.04594 0.02280 -2.17253 D54 1.84803 0.00060 -0.00881 0.03776 0.02524 1.87327 D55 -0.15018 0.00021 -0.01022 0.02753 0.01806 -0.13212 D56 0.05189 -0.00079 -0.02620 -0.01789 -0.04336 0.00853 D57 -2.73915 0.00159 -0.02002 0.06943 0.04917 -2.68998 D58 2.71992 -0.00022 -0.00670 -0.00982 -0.01498 2.70494 D59 -0.07112 0.00216 -0.00051 0.07750 0.07755 0.00643 D60 0.13836 -0.00143 0.00636 -0.06385 -0.05867 0.07969 D61 2.92968 -0.00144 0.01265 -0.06150 -0.04841 2.88127 D62 -1.48662 -0.00285 0.00266 -0.06324 -0.05787 -1.54449 D63 -0.02556 -0.00194 -0.00639 -0.05801 -0.06448 -0.09004 D64 1.92237 -0.00093 0.00895 0.00610 0.01777 1.94014 D65 -2.89975 -0.00002 -0.00011 0.01134 0.01116 -2.88860 Item Value Threshold Converged? Maximum Force 0.005520 0.000450 NO RMS Force 0.001696 0.000300 NO Maximum Displacement 0.292097 0.001800 NO RMS Displacement 0.053992 0.001200 NO Predicted change in Energy=-4.267662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639319 1.763206 1.070075 2 1 0 0.036896 1.234996 1.737685 3 6 0 -1.946964 2.007128 1.403982 4 1 0 -2.393025 1.423301 2.206523 5 6 0 -2.838024 2.487595 0.396837 6 1 0 -3.891475 2.601774 0.634238 7 6 0 -2.383367 2.484862 -0.894895 8 1 0 -3.082957 2.587825 -1.725416 9 6 0 -0.930705 2.730771 -1.245954 10 1 0 -0.612882 2.067197 -2.076326 11 1 0 -0.832481 3.765208 -1.639017 12 6 0 0.000320 2.574962 -0.032231 13 1 0 0.977168 2.162652 -0.337733 14 1 0 0.215558 3.587701 0.374558 15 6 0 -3.295609 -0.664723 0.706253 16 6 0 -2.148473 0.312216 -1.044456 17 6 0 -1.219205 -0.022254 -0.077036 18 1 0 -3.680075 -1.690041 0.700592 19 1 0 -2.096743 0.488022 -2.100550 20 1 0 -0.162670 -0.199719 -0.096042 21 1 0 -3.746913 0.033194 1.432675 22 8 0 -1.871263 -0.696665 0.991111 23 8 0 -3.437799 -0.124509 -0.636830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087187 0.000000 3 C 1.371469 2.154819 0.000000 4 H 2.117200 2.481892 1.088071 0.000000 5 C 2.410870 3.410578 1.427998 2.146092 0.000000 6 H 3.386690 4.303229 2.174221 2.471079 1.085889 7 C 2.724628 3.788181 2.388202 3.278079 1.369413 8 H 3.803437 4.853524 3.379470 4.158397 2.138690 9 C 2.526871 3.475010 2.928925 3.970826 2.528985 10 H 3.161162 3.957454 3.727723 4.682553 3.353286 11 H 3.374092 4.308120 3.686835 4.765291 3.130367 12 C 1.511014 2.220236 2.485368 3.473679 2.871921 13 H 2.180483 2.460084 3.407096 4.286966 3.898829 14 H 2.131511 2.724932 2.869569 3.852977 3.245781 15 C 3.617054 3.972200 3.073183 2.724943 3.200348 16 C 2.975594 3.656182 2.984658 3.444297 2.699088 17 C 2.200000 2.540016 2.615614 2.946545 3.023983 18 H 4.616019 4.842239 4.143367 3.690152 4.272465 19 H 3.715245 4.454484 3.822546 4.417398 3.284011 20 H 2.332402 2.336833 3.209977 3.593116 3.823886 21 H 3.575131 3.981780 2.671527 2.089079 2.814804 22 O 2.752251 2.815982 2.736181 2.498743 3.380429 23 O 3.782656 4.422678 3.306264 3.401753 2.872505 6 7 8 9 10 6 H 0.000000 7 C 2.150885 0.000000 8 H 2.494366 1.090776 0.000000 9 C 3.509690 1.514576 2.209639 0.000000 10 H 4.287435 2.169064 2.548619 1.109441 0.000000 11 H 3.984810 2.144353 2.541325 1.110948 1.767118 12 C 3.948540 2.536586 3.517618 1.537598 2.193665 13 H 4.984099 3.421614 4.311733 2.188059 2.357981 14 H 4.231691 3.095509 4.036068 2.162014 3.000846 15 C 3.321181 3.649075 4.066608 4.575288 4.733196 16 C 3.331388 2.190419 2.552521 2.715321 2.550049 17 C 3.812147 2.882672 3.606000 3.004787 2.954757 18 H 4.297530 4.653691 4.954009 5.558026 5.588897 19 H 3.894621 2.350134 2.350004 2.668315 2.167077 20 H 4.720769 3.574442 4.353543 3.240362 3.043537 21 H 2.693697 3.645204 4.115886 4.731068 5.125661 22 O 3.884368 3.733816 4.431207 4.199575 4.316436 23 O 3.042048 2.826171 2.944094 3.848270 3.854333 11 12 13 14 15 11 H 0.000000 12 C 2.166103 0.000000 13 H 2.745242 1.103433 0.000000 14 H 2.276923 1.112405 1.765834 0.000000 15 C 5.584941 4.680177 5.228821 5.524619 0.000000 16 C 3.742791 3.280538 3.700432 4.281477 2.309830 17 C 4.115119 2.869630 3.108991 3.910787 2.310360 18 H 6.583486 5.680896 6.132802 6.567862 1.095045 19 H 3.542784 3.609839 3.919290 4.591395 3.262551 20 H 4.306978 2.780196 2.634092 3.835240 3.267294 21 H 5.644212 4.759022 5.475936 5.427274 1.103836 22 O 5.282513 3.905585 4.249126 4.805283 1.452902 23 O 4.787688 4.412862 4.981214 5.305698 1.454620 16 17 18 19 20 16 C 0.000000 17 C 1.382502 0.000000 18 H 3.065947 3.072800 0.000000 19 H 1.071875 2.263860 3.885523 0.000000 20 H 2.259420 1.071504 3.902284 2.869090 0.000000 21 H 2.961257 2.944760 1.873487 3.926017 3.903591 22 O 2.288716 1.421601 2.083986 3.318538 2.085221 23 O 1.421004 2.290412 2.073230 2.077523 3.320328 21 22 23 21 H 0.000000 22 O 2.060519 0.000000 23 O 2.098397 2.330577 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012250 -1.373095 -0.261735 2 1 0 -0.829740 -2.420820 -0.036042 3 6 0 -0.452974 -0.756245 -1.351521 4 1 0 0.403049 -1.227947 -1.829663 5 6 0 -0.536704 0.665314 -1.457996 6 1 0 -0.023436 1.165147 -2.274009 7 6 0 -0.994494 1.349567 -0.363684 8 1 0 -0.840429 2.426399 -0.283123 9 6 0 -2.039210 0.779471 0.573065 10 1 0 -1.800893 1.037142 1.625524 11 1 0 -3.011566 1.272776 0.360039 12 6 0 -2.210693 -0.739321 0.405520 13 1 0 -2.447855 -1.216125 1.371944 14 1 0 -3.095171 -0.920909 -0.244224 15 6 0 2.363975 -0.077018 -0.327849 16 6 0 0.647645 0.770217 0.965100 17 6 0 0.583633 -0.608468 1.045361 18 1 0 3.416819 -0.094032 -0.027261 19 1 0 0.298924 1.571392 1.585929 20 1 0 0.157281 -1.289236 1.754515 21 1 0 2.151989 -0.166249 -1.407457 22 8 0 1.669702 -1.174538 0.323580 23 8 0 1.771231 1.149530 0.182203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9930801 1.0981919 1.0001974 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7612074996 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.012832 -0.007094 0.005290 Ang= 1.79 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) = -0.880464156126E-04 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0000 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 0.002789152 0.020402714 0.008346402 2 1 -0.000218402 0.000320984 0.000325174 3 6 0.006681161 -0.013459952 -0.002553831 4 1 -0.000375648 0.010277681 0.010700078 5 6 -0.001506508 0.000918304 -0.004976236 6 1 -0.000106833 0.000515206 -0.000515206 7 6 -0.001803329 0.021657218 -0.001841758 8 1 0.000277938 0.001960076 0.000092410 9 6 -0.003443078 0.000213034 -0.001294713 10 1 0.000632201 0.001821451 0.000749674 11 1 -0.001189646 -0.000422657 -0.000381072 12 6 0.000103957 -0.001640965 0.002840339 13 1 -0.000370133 -0.001099758 0.000211529 14 1 0.001117936 -0.000329638 0.001200739 15 6 0.000685137 0.001869160 -0.000441192 16 6 0.001673029 -0.022279207 0.006969860 17 6 -0.011288071 -0.018692413 -0.012073112 18 1 0.000363553 -0.000527696 0.000210115 19 1 -0.000926300 -0.000382878 0.000968648 20 1 -0.000945323 0.000317087 0.000493172 21 1 -0.002604169 -0.002179098 -0.002599207 22 8 0.005154303 -0.000805602 -0.005729939 23 8 0.005299073 0.001546948 -0.000701872 ------------------------------------------------------------------- Cartesian Forces: Max 0.022279207 RMS 0.006343507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022028644 RMS 0.002973906 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.43D-03 DEPred=-4.27D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.78D-01 DXNew= 2.6051D+00 2.3341D+00 Trust test= 1.04D+00 RLast= 7.78D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00420 0.00716 0.01272 0.01654 0.01832 Eigenvalues --- 0.02188 0.02236 0.02397 0.02542 0.02916 Eigenvalues --- 0.03135 0.03726 0.03896 0.04713 0.05036 Eigenvalues --- 0.05504 0.05889 0.06086 0.07614 0.08147 Eigenvalues --- 0.09176 0.09329 0.09461 0.09711 0.10326 Eigenvalues --- 0.11797 0.14296 0.14652 0.15063 0.15175 Eigenvalues --- 0.15236 0.15358 0.15774 0.19288 0.20309 Eigenvalues --- 0.21799 0.23680 0.27414 0.29424 0.30305 Eigenvalues --- 0.30542 0.32344 0.32420 0.32862 0.32883 Eigenvalues --- 0.33401 0.33982 0.34860 0.35098 0.35175 Eigenvalues --- 0.35383 0.36093 0.37456 0.37580 0.40049 Eigenvalues --- 0.41802 0.47081 0.50549 0.53211 0.63570 Eigenvalues --- 0.839221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.58736390D-03 EMin= 4.20020417D-03 Quartic linear search produced a step of 0.26928. Iteration 1 RMS(Cart)= 0.05499392 RMS(Int)= 0.00703740 Iteration 2 RMS(Cart)= 0.01042541 RMS(Int)= 0.00116287 Iteration 3 RMS(Cart)= 0.00007934 RMS(Int)= 0.00116223 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00116223 Iteration 1 RMS(Cart)= 0.00013087 RMS(Int)= 0.00002427 Iteration 2 RMS(Cart)= 0.00001893 RMS(Int)= 0.00002588 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00002650 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00002663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05449 -0.00009 -0.00234 -0.00411 -0.00645 2.04804 R2 2.59170 -0.00378 0.00288 -0.00608 -0.00275 2.58895 R3 2.85540 -0.00261 0.00081 -0.01459 -0.01397 2.84143 R4 4.15740 0.01633 0.00000 0.00000 0.00000 4.15740 R5 2.05616 0.00390 -0.00528 -0.01596 -0.02139 2.03477 R6 2.69853 0.00820 -0.00769 0.01120 0.00390 2.70242 R7 3.94779 0.00249 0.07381 0.14396 0.21911 4.16690 R8 4.72194 0.00502 0.09978 0.18984 0.28903 5.01097 R9 2.05203 0.00005 0.00118 0.00071 0.00189 2.05392 R10 2.58781 0.00094 0.00096 0.00163 0.00259 2.59040 R11 2.06127 -0.00006 -0.00197 -0.00372 -0.00569 2.05558 R12 2.86213 -0.00257 0.00236 -0.01102 -0.00888 2.85325 R13 4.13929 0.02203 0.00000 0.00000 0.00000 4.13929 R14 2.09654 -0.00147 -0.00139 -0.00652 -0.00791 2.08863 R15 2.09939 -0.00036 0.00277 0.00235 0.00513 2.10451 R16 2.90564 0.00317 -0.00231 0.01254 0.00986 2.91549 R17 2.08519 0.00002 -0.00119 -0.00218 -0.00337 2.08182 R18 2.10214 0.00036 0.00149 0.00340 0.00489 2.10703 R19 2.06933 0.00037 0.00066 0.00254 0.00320 2.07254 R20 2.08595 -0.00116 -0.00339 -0.02227 -0.02633 2.05962 R21 2.74559 -0.00064 -0.00006 -0.00167 -0.00455 2.74104 R22 2.74883 -0.00273 0.00085 -0.00459 -0.00387 2.74497 R23 2.61255 -0.00619 0.00415 -0.01448 -0.00986 2.60269 R24 2.02555 -0.00106 0.00070 -0.00261 -0.00191 2.02364 R25 2.68531 -0.00614 0.00014 -0.02209 -0.02143 2.66388 R26 2.02485 -0.00099 0.00154 -0.00164 -0.00010 2.02475 R27 2.68644 -0.00616 0.00181 -0.01690 -0.01513 2.67131 A1 2.12933 -0.00043 0.00002 0.00225 0.00231 2.13164 A2 2.03274 -0.00069 0.00183 0.00418 0.00627 2.03900 A3 2.07794 0.00095 -0.00170 -0.00245 -0.00457 2.07337 A4 2.06579 0.00135 -0.00059 0.00491 0.00274 2.06853 A5 2.07497 -0.00279 0.00059 0.00485 0.00459 2.07956 A6 2.03189 0.00314 -0.00223 0.02941 0.02617 2.05807 A7 1.92784 0.00063 -0.00652 -0.02099 -0.03452 1.89332 A8 1.58166 0.00034 -0.01473 -0.05960 -0.07519 1.50647 A9 0.91549 -0.00068 -0.02413 -0.03979 -0.06009 0.85540 A10 2.07892 -0.00056 -0.00046 -0.00016 -0.00098 2.07794 A11 2.04590 0.00252 -0.00083 0.01864 0.01742 2.06333 A12 2.12766 -0.00150 0.00086 -0.00661 -0.00613 2.12153 A13 2.10028 0.00133 0.00052 0.00644 0.00711 2.10739 A14 2.13738 -0.00208 -0.00160 -0.02266 -0.02478 2.11259 A15 2.00793 0.00048 0.00332 0.00813 0.01149 2.01942 A16 1.92958 0.00032 -0.00062 -0.00452 -0.00526 1.92432 A17 1.89440 -0.00039 -0.00231 -0.01506 -0.01689 1.87752 A18 1.96204 -0.00003 -0.00055 0.01194 0.01014 1.97218 A19 1.84085 -0.00040 0.00557 0.00546 0.01099 1.85184 A20 1.93557 -0.00010 0.00561 0.00993 0.01604 1.95161 A21 1.89663 0.00058 -0.00754 -0.00898 -0.01641 1.88023 A22 1.95408 0.00223 0.00284 0.01954 0.02122 1.97530 A23 1.95626 -0.00065 0.00236 -0.01068 -0.00799 1.94827 A24 1.87993 -0.00198 -0.00169 -0.01323 -0.01485 1.86508 A25 1.93410 -0.00037 0.00211 0.00665 0.00880 1.94290 A26 1.88974 0.00040 -0.00651 -0.00435 -0.01024 1.87950 A27 1.84433 0.00022 0.00032 0.00033 0.00048 1.84481 A28 2.03965 -0.00024 -0.00171 -0.00516 -0.00549 2.03415 A29 1.90141 -0.00074 0.00089 -0.00363 -0.00276 1.89865 A30 1.88456 0.00104 -0.00491 -0.00062 -0.00544 1.87912 A31 1.86052 0.00178 -0.00141 0.01369 0.00931 1.86983 A32 1.91012 -0.00127 0.00709 -0.00668 0.00104 1.91117 A33 1.85983 -0.00064 0.00029 0.00325 0.00431 1.86413 A34 2.34158 -0.00022 -0.00537 -0.01196 -0.01722 2.32436 A35 1.91218 0.00174 0.00107 0.00136 0.00230 1.91448 A36 1.95717 -0.00175 0.00622 0.00037 0.00655 1.96372 A37 2.33288 0.00054 -0.00540 0.00075 -0.00446 2.32843 A38 1.90948 0.00085 -0.00215 0.00976 0.00657 1.91605 A39 1.96820 -0.00077 -0.00004 -0.00194 -0.00213 1.96607 A40 1.98179 0.00000 0.01587 0.01154 0.02409 2.00588 A41 1.44245 -0.00100 0.00226 -0.01028 -0.00982 1.43263 A42 1.62959 -0.00001 -0.01417 -0.02695 -0.04086 1.58873 A43 1.86703 -0.00094 0.00088 -0.00972 -0.00842 1.85861 A44 1.86534 -0.00098 0.00040 -0.00362 -0.00422 1.86112 D1 -0.31133 0.00325 0.00991 0.07563 0.08483 -0.22651 D2 -2.94819 -0.00125 0.01537 -0.01570 -0.00019 -2.94838 D3 -3.13040 0.00399 0.00904 0.06047 0.06888 -3.06152 D4 0.51592 -0.00051 0.01450 -0.03087 -0.01614 0.49979 D5 2.68150 0.00097 0.00533 0.03971 0.04482 2.72632 D6 0.49551 0.00023 -0.00140 0.02393 0.02252 0.51802 D7 -1.52602 0.00151 -0.00207 0.03742 0.03502 -1.49100 D8 -0.76506 0.00030 0.00586 0.05378 0.05934 -0.70572 D9 -2.95105 -0.00045 -0.00087 0.03800 0.03704 -2.91402 D10 1.31061 0.00084 -0.00154 0.05149 0.04954 1.36015 D11 -1.87043 -0.00211 0.03384 0.04049 0.07216 -1.79828 D12 -1.00250 -0.00289 0.00217 -0.02590 -0.02093 -1.02343 D13 0.77872 0.00059 0.02927 0.12279 0.15006 0.92878 D14 1.64665 -0.00019 -0.00240 0.05640 0.05697 1.70362 D15 3.05179 0.00167 -0.01419 0.05195 0.03782 3.08961 D16 0.16869 0.00004 -0.01254 0.00398 -0.00854 0.16015 D17 0.40533 -0.00227 -0.00926 -0.03087 -0.04009 0.36524 D18 -2.47776 -0.00391 -0.00760 -0.07884 -0.08646 -2.56422 D19 1.01471 -0.00018 -0.04221 -0.12926 -0.17004 0.84467 D20 -0.28052 0.00033 -0.01426 -0.04079 -0.05562 -0.33613 D21 -1.82239 -0.00105 -0.00112 -0.01185 -0.01645 -1.83884 D22 0.03977 -0.00202 0.00150 -0.01873 -0.01970 0.02006 D23 0.19567 -0.00027 0.00850 0.02533 0.03324 0.22891 D24 2.05782 -0.00123 0.01111 0.01844 0.02999 2.08781 D25 2.86321 0.00157 -0.02094 0.03577 0.01461 2.87783 D26 -0.58408 0.00061 -0.01190 0.00524 -0.00671 -0.59079 D27 -0.01216 -0.00028 -0.01902 -0.01481 -0.03390 -0.04607 D28 2.82373 -0.00124 -0.00998 -0.04534 -0.05523 2.76850 D29 2.46067 0.00009 0.03721 0.03635 0.07313 2.53380 D30 -1.81132 -0.00044 0.04223 0.03182 0.07389 -1.73743 D31 0.28721 0.00001 0.03075 0.01795 0.04843 0.33565 D32 -0.97171 -0.00065 0.04537 0.00740 0.05251 -0.91920 D33 1.03949 -0.00118 0.05039 0.00286 0.05327 1.09276 D34 3.13802 -0.00074 0.03891 -0.01101 0.02781 -3.11735 D35 0.35150 -0.00100 -0.02593 -0.04233 -0.06883 0.28268 D36 2.54966 -0.00044 -0.01916 -0.03641 -0.05585 2.49382 D37 -1.71836 -0.00014 -0.02137 -0.03489 -0.05645 -1.77480 D38 -1.81864 -0.00132 -0.02892 -0.05284 -0.08213 -1.90077 D39 0.37952 -0.00076 -0.02215 -0.04692 -0.06915 0.31037 D40 2.39468 -0.00046 -0.02437 -0.04540 -0.06975 2.32493 D41 2.44875 -0.00112 -0.03447 -0.05971 -0.09457 2.35418 D42 -1.63628 -0.00055 -0.02770 -0.05379 -0.08159 -1.71787 D43 0.37888 -0.00026 -0.02992 -0.05227 -0.08219 0.29670 D44 2.53515 0.00034 0.02151 0.06935 0.09153 2.62668 D45 0.40491 0.00007 0.02261 0.06681 0.09153 0.49644 D46 -1.60003 0.00050 0.01955 0.05908 0.08099 -1.51904 D47 -2.52467 -0.00036 -0.01214 -0.04774 -0.05931 -2.58398 D48 2.16516 -0.00016 0.00220 -0.01745 -0.01448 2.15069 D49 -0.30933 0.00005 -0.01460 -0.04744 -0.06175 -0.37108 D50 -1.90269 0.00025 -0.00026 -0.01714 -0.01691 -1.91960 D51 1.72935 -0.00087 -0.00700 -0.04692 -0.05384 1.67551 D52 0.13600 -0.00067 0.00734 -0.01663 -0.00900 0.12699 D53 -2.17253 0.00045 0.00614 -0.00400 0.00200 -2.17053 D54 1.87327 0.00090 0.00680 0.00757 0.01202 1.88528 D55 -0.13212 -0.00022 0.00486 -0.00686 -0.00171 -0.13383 D56 0.00853 0.00103 -0.01168 0.01483 0.00310 0.01163 D57 -2.68998 -0.00058 0.01324 -0.01014 0.00294 -2.68704 D58 2.70494 0.00007 -0.00403 -0.01413 -0.01755 2.68739 D59 0.00643 -0.00155 0.02088 -0.03911 -0.01771 -0.01128 D60 0.07969 0.00120 -0.01580 0.02815 0.01164 0.09133 D61 2.88127 0.00067 -0.01304 0.00251 -0.01081 2.87046 D62 -1.54449 0.00241 -0.01558 0.05338 0.03889 -1.50560 D63 -0.09004 0.00134 -0.01736 0.03430 0.01645 -0.07359 D64 1.94014 0.00089 0.00478 0.03404 0.03997 1.98011 D65 -2.88860 -0.00018 0.00300 0.01496 0.01753 -2.87107 Item Value Threshold Converged? Maximum Force 0.008133 0.000450 NO RMS Force 0.001773 0.000300 NO Maximum Displacement 0.222486 0.001800 NO RMS Displacement 0.056712 0.001200 NO Predicted change in Energy=-2.860830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664947 1.762646 1.078536 2 1 0 -0.013448 1.235167 1.765474 3 6 0 -1.972907 2.037020 1.380017 4 1 0 -2.420819 1.541036 2.224276 5 6 0 -2.839304 2.517981 0.348945 6 1 0 -3.888055 2.688669 0.577666 7 6 0 -2.379608 2.505002 -0.942395 8 1 0 -3.065655 2.624060 -1.778097 9 6 0 -0.921770 2.746558 -1.252365 10 1 0 -0.608304 2.135369 -2.118261 11 1 0 -0.817060 3.808817 -1.569984 12 6 0 -0.002029 2.527907 -0.033127 13 1 0 0.953551 2.066953 -0.329813 14 1 0 0.261212 3.530828 0.376819 15 6 0 -3.257000 -0.727690 0.731082 16 6 0 -2.187770 0.323952 -1.006808 17 6 0 -1.229749 -0.020736 -0.079286 18 1 0 -3.610820 -1.765304 0.699375 19 1 0 -2.151579 0.522265 -2.058526 20 1 0 -0.172042 -0.181359 -0.138124 21 1 0 -3.716568 -0.078866 1.476542 22 8 0 -1.829315 -0.728655 0.987310 23 8 0 -3.446022 -0.156916 -0.591212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083776 0.000000 3 C 1.370011 2.151982 0.000000 4 H 2.108297 2.469714 1.076754 0.000000 5 C 2.414676 3.411397 1.430062 2.155555 0.000000 6 H 3.390695 4.305361 2.176282 2.486196 1.086888 7 C 2.752329 3.813627 2.403749 3.310398 1.370783 8 H 3.829593 4.878718 3.392993 4.196159 2.141681 9 C 2.543057 3.495240 2.921946 3.973344 2.508660 10 H 3.218950 4.030833 3.756296 4.743002 3.348262 11 H 3.350314 4.288909 3.630117 4.702263 3.072135 12 C 1.503622 2.215011 2.474330 3.452583 2.862902 13 H 2.166929 2.452994 3.389479 4.264543 3.879418 14 H 2.115808 2.697010 2.868650 3.816498 3.261875 15 C 3.611266 3.929810 3.116671 2.841821 3.294674 16 C 2.955925 3.639167 2.945794 3.460565 2.660137 17 C 2.200000 2.541617 2.629868 3.027239 3.036302 18 H 4.611764 4.804215 4.195677 3.830576 4.366299 19 H 3.686431 4.438785 3.761646 4.410530 3.201837 20 H 2.345713 2.378105 3.235594 3.688438 3.825958 21 H 3.586358 3.939957 2.743473 2.205029 2.963897 22 O 2.751483 2.785590 2.797105 2.651690 3.459513 23 O 3.769238 4.390265 3.296842 3.443988 2.899495 6 7 8 9 10 6 H 0.000000 7 C 2.149355 0.000000 8 H 2.496024 1.087766 0.000000 9 C 3.485858 1.509875 2.210802 0.000000 10 H 4.281463 2.157964 2.528459 1.105255 0.000000 11 H 3.911283 2.129638 2.550126 1.113661 1.773307 12 C 3.937018 2.545619 3.527035 1.542813 2.206680 13 H 4.964997 3.417177 4.308354 2.197680 2.375420 14 H 4.238630 3.125152 4.066194 2.160733 2.988108 15 C 3.477539 3.744415 4.191279 4.632252 4.830264 16 C 3.315632 2.190419 2.579935 2.744463 2.647881 17 C 3.852148 2.906284 3.640255 3.021404 3.031897 18 H 4.464252 4.737806 5.069673 5.603318 5.671810 19 H 3.828598 2.286699 2.309051 2.666422 2.233242 20 H 4.749544 3.568857 4.351193 3.221230 3.078716 21 H 2.914899 3.783529 4.280441 4.820876 5.242781 22 O 4.010526 3.805670 4.518485 4.232835 4.397508 23 O 3.107896 2.889009 3.047491 3.903733 3.954629 11 12 13 14 15 11 H 0.000000 12 C 2.160309 0.000000 13 H 2.776181 1.101650 0.000000 14 H 2.242763 1.114990 1.766803 0.000000 15 C 5.641641 4.666666 5.163745 5.535187 0.000000 16 C 3.786859 3.253143 3.655718 4.265676 2.295532 17 C 4.130129 2.829312 3.031172 3.878737 2.294826 18 H 6.635202 5.656111 6.048049 6.568538 1.096739 19 H 3.580648 3.570071 3.875092 4.561131 3.250578 20 H 4.288097 2.716625 2.521628 3.772692 3.251302 21 H 5.727351 4.782486 5.447703 5.482884 1.089902 22 O 5.305946 3.871107 4.158675 4.783952 1.450496 23 O 4.857620 4.402365 4.936614 5.317905 1.452575 16 17 18 19 20 16 C 0.000000 17 C 1.377284 0.000000 18 H 3.049774 3.052758 0.000000 19 H 1.070863 2.249892 3.868898 0.000000 20 H 2.252357 1.071450 3.877561 2.846331 0.000000 21 H 2.943895 2.933981 1.859905 3.912449 3.896321 22 O 2.283195 1.413597 2.081179 3.308439 2.076702 23 O 1.409664 2.278701 2.068740 2.071202 3.305273 21 22 23 21 H 0.000000 22 O 2.055066 0.000000 23 O 2.086839 2.330742 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 -0.967025 -1.374100 -0.341915 2 1 0 -0.738407 -2.423463 -0.196516 3 6 0 -0.466723 -0.658800 -1.397839 4 1 0 0.331819 -1.089111 -1.977979 5 6 0 -0.607325 0.764319 -1.404195 6 1 0 -0.167237 1.334619 -2.218079 7 6 0 -1.066382 1.375394 -0.266259 8 1 0 -0.962045 2.449689 -0.131207 9 6 0 -2.077518 0.698169 0.627437 10 1 0 -1.883700 0.952001 1.685545 11 1 0 -3.077984 1.123622 0.385989 12 6 0 -2.150182 -0.827185 0.407687 13 1 0 -2.311392 -1.361460 1.357526 14 1 0 -3.051917 -1.037373 -0.213519 15 6 0 2.394149 -0.053781 -0.319415 16 6 0 0.648642 0.742990 0.940675 17 6 0 0.609198 -0.632375 1.001724 18 1 0 3.439801 -0.061292 0.011329 19 1 0 0.274635 1.515873 1.580612 20 1 0 0.186637 -1.326594 1.699942 21 1 0 2.222627 -0.116561 -1.393904 22 8 0 1.703515 -1.174437 0.289757 23 8 0 1.776005 1.153470 0.200601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9933711 1.0894927 0.9878076 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2267804885 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999605 -0.025418 -0.005220 -0.010801 Ang= -3.22 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) = -0.278080052857E-02 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9999 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 -0.001141224 0.017299714 0.005815764 2 1 0.000956391 -0.000419380 0.001563754 3 6 0.005685154 -0.007604282 -0.003389364 4 1 -0.003795589 0.006595181 0.011148022 5 6 -0.002915090 0.002273443 -0.002808929 6 1 -0.000077311 -0.001602169 -0.000318406 7 6 -0.001661798 0.020816723 0.006647289 8 1 -0.000137008 0.001415826 -0.000637638 9 6 -0.001277517 0.000973470 -0.000405808 10 1 0.002369678 0.000519924 0.000515498 11 1 -0.000543430 -0.001260740 -0.001529683 12 6 0.001913535 0.002478435 -0.000365748 13 1 0.000258252 -0.000949664 -0.001447211 14 1 0.001678906 -0.000569963 0.000285476 15 6 -0.000993918 -0.003799652 -0.000578896 16 6 0.005584068 -0.021218110 -0.003885134 17 6 -0.002933173 -0.016722180 -0.009974670 18 1 0.000312624 -0.000567615 0.000283859 19 1 -0.001506353 -0.000935639 -0.000924991 20 1 -0.000239776 0.000694497 0.000729694 21 1 -0.004577058 0.002166575 0.001951377 22 8 0.003676921 -0.002054749 -0.002233393 23 8 -0.000636284 0.002470353 -0.000440861 ------------------------------------------------------------------- Cartesian Forces: Max 0.021218110 RMS 0.005546218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021965976 RMS 0.002808081 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.69D-03 DEPred=-2.86D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 6.03D-01 DXNew= 3.9255D+00 1.8102D+00 Trust test= 9.41D-01 RLast= 6.03D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00354 0.00737 0.01227 0.01636 0.01740 Eigenvalues --- 0.02111 0.02194 0.02393 0.02633 0.03056 Eigenvalues --- 0.03229 0.03699 0.03791 0.04239 0.04986 Eigenvalues --- 0.05504 0.05888 0.06119 0.07635 0.07914 Eigenvalues --- 0.09221 0.09257 0.09578 0.09738 0.10863 Eigenvalues --- 0.12524 0.14329 0.14699 0.15175 0.15218 Eigenvalues --- 0.15305 0.15467 0.16013 0.19913 0.21105 Eigenvalues --- 0.22078 0.23807 0.27527 0.30044 0.30570 Eigenvalues --- 0.31113 0.32347 0.32455 0.32860 0.32877 Eigenvalues --- 0.33668 0.33967 0.34903 0.35157 0.35338 Eigenvalues --- 0.35797 0.36154 0.37430 0.37675 0.38902 Eigenvalues --- 0.41840 0.47082 0.51140 0.54619 0.64432 Eigenvalues --- 0.854051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.87236355D-03 EMin= 3.53667885D-03 Quartic linear search produced a step of 0.20392. Iteration 1 RMS(Cart)= 0.03580458 RMS(Int)= 0.00357304 Iteration 2 RMS(Cart)= 0.00610997 RMS(Int)= 0.00059673 Iteration 3 RMS(Cart)= 0.00002766 RMS(Int)= 0.00059659 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00059659 Iteration 1 RMS(Cart)= 0.00009057 RMS(Int)= 0.00002025 Iteration 2 RMS(Cart)= 0.00001701 RMS(Int)= 0.00002174 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00002233 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00002245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04804 0.00177 -0.00131 0.00404 0.00273 2.05077 R2 2.58895 -0.00127 -0.00056 0.00233 0.00184 2.59078 R3 2.84143 0.00232 -0.00285 0.00982 0.00690 2.84834 R4 4.15740 0.01638 0.00000 0.00000 0.00000 4.15740 R5 2.03477 0.00454 -0.00436 0.01819 0.01370 2.04847 R6 2.70242 0.00174 0.00080 0.00698 0.00788 2.71030 R7 4.16690 0.00104 0.04468 0.13320 0.17836 4.34526 R8 5.01097 0.00694 0.05894 0.18573 0.24531 5.25628 R9 2.05392 -0.00024 0.00039 0.00162 0.00201 2.05593 R10 2.59040 -0.00261 0.00053 0.00078 0.00146 2.59186 R11 2.05558 0.00073 -0.00116 0.00163 0.00047 2.05605 R12 2.85325 0.00147 -0.00181 0.00636 0.00443 2.85768 R13 4.13929 0.02197 0.00000 0.00000 0.00000 4.13929 R14 2.08863 -0.00002 -0.00161 -0.00300 -0.00461 2.08402 R15 2.10451 -0.00082 0.00105 -0.00016 0.00089 2.10540 R16 2.91549 -0.00047 0.00201 0.00136 0.00313 2.91862 R17 2.08182 0.00101 -0.00069 0.00237 0.00168 2.08350 R18 2.10703 -0.00001 0.00100 0.00192 0.00292 2.10994 R19 2.07254 0.00043 0.00065 0.00170 0.00235 2.07489 R20 2.05962 0.00462 -0.00537 0.01908 0.01316 2.07278 R21 2.74104 0.00275 -0.00093 0.00730 0.00498 2.74602 R22 2.74497 0.00279 -0.00079 0.00532 0.00454 2.74951 R23 2.60269 0.00130 -0.00201 0.00558 0.00378 2.60647 R24 2.02364 0.00068 -0.00039 0.00089 0.00050 2.02414 R25 2.66388 0.00188 -0.00437 0.00383 -0.00034 2.66354 R26 2.02475 -0.00038 -0.00002 -0.00047 -0.00049 2.02426 R27 2.67131 0.00158 -0.00308 0.00381 0.00070 2.67201 A1 2.13164 -0.00150 0.00047 -0.01269 -0.01216 2.11948 A2 2.03900 -0.00136 0.00128 -0.00871 -0.00734 2.03166 A3 2.07337 0.00292 -0.00093 0.02164 0.02055 2.09392 A4 2.06853 0.00492 0.00056 0.02648 0.02647 2.09500 A5 2.07956 -0.00141 0.00094 -0.00878 -0.00828 2.07129 A6 2.05807 -0.00297 0.00534 -0.00675 -0.00204 2.05603 A7 1.89332 -0.00062 -0.00704 -0.04639 -0.05598 1.83734 A8 1.50647 0.00015 -0.01533 -0.06064 -0.07617 1.43030 A9 0.85540 0.00051 -0.01225 -0.02466 -0.03550 0.81990 A10 2.07794 0.00045 -0.00020 0.00332 0.00310 2.08104 A11 2.06333 -0.00127 0.00355 -0.00465 -0.00122 2.06211 A12 2.12153 0.00071 -0.00125 0.00026 -0.00110 2.12043 A13 2.10739 -0.00070 0.00145 -0.00511 -0.00365 2.10374 A14 2.11259 0.00262 -0.00505 0.01070 0.00534 2.11794 A15 2.01942 -0.00190 0.00234 -0.00907 -0.00662 2.01280 A16 1.92432 0.00166 -0.00107 0.01414 0.01332 1.93764 A17 1.87752 -0.00011 -0.00344 -0.00098 -0.00426 1.87325 A18 1.97218 -0.00061 0.00207 -0.00004 0.00126 1.97344 A19 1.85184 -0.00069 0.00224 -0.00823 -0.00604 1.84580 A20 1.95161 -0.00150 0.00327 -0.01838 -0.01496 1.93666 A21 1.88023 0.00129 -0.00335 0.01358 0.01051 1.89074 A22 1.97530 -0.00216 0.00433 -0.00534 -0.00179 1.97352 A23 1.94827 0.00144 -0.00163 0.00073 -0.00078 1.94749 A24 1.86508 0.00022 -0.00303 0.00426 0.00144 1.86651 A25 1.94290 -0.00045 0.00179 -0.01247 -0.01047 1.93243 A26 1.87950 0.00161 -0.00209 0.01696 0.01508 1.89458 A27 1.84481 -0.00048 0.00010 -0.00232 -0.00228 1.84253 A28 2.03415 -0.00105 -0.00112 0.00188 0.00113 2.03528 A29 1.89865 0.00053 -0.00056 -0.00543 -0.00601 1.89265 A30 1.87912 0.00000 -0.00111 0.00370 0.00257 1.88169 A31 1.86983 0.00042 0.00190 0.01343 0.01400 1.88383 A32 1.91117 0.00192 0.00021 -0.00761 -0.00684 1.90433 A33 1.86413 -0.00196 0.00088 -0.00694 -0.00563 1.85850 A34 2.32436 0.00208 -0.00351 0.00701 0.00362 2.32798 A35 1.91448 -0.00111 0.00047 -0.00203 -0.00177 1.91272 A36 1.96372 -0.00087 0.00133 -0.00549 -0.00410 1.95962 A37 2.32843 0.00028 -0.00091 0.00123 0.00053 2.32895 A38 1.91605 0.00062 0.00134 -0.00152 -0.00043 1.91561 A39 1.96607 -0.00085 -0.00043 -0.00332 -0.00369 1.96238 A40 2.00588 0.00047 0.00491 0.01268 0.01703 2.02291 A41 1.43263 -0.00083 -0.00200 -0.00246 -0.00511 1.42753 A42 1.58873 0.00379 -0.00833 -0.00680 -0.01480 1.57393 A43 1.85861 0.00087 -0.00172 0.00489 0.00330 1.86190 A44 1.86112 0.00177 -0.00086 0.00701 0.00572 1.86684 D1 -0.22651 0.00072 0.01730 0.03315 0.05043 -0.17608 D2 -2.94838 0.00004 -0.00004 0.00641 0.00629 -2.94209 D3 -3.06152 0.00071 0.01405 0.03354 0.04754 -3.01399 D4 0.49979 0.00002 -0.00329 0.00680 0.00340 0.50319 D5 2.72632 -0.00019 0.00914 0.03256 0.04165 2.76797 D6 0.51802 0.00098 0.00459 0.05320 0.05786 0.57588 D7 -1.49100 0.00069 0.00714 0.05312 0.06016 -1.43084 D8 -0.70572 -0.00024 0.01210 0.03113 0.04324 -0.66249 D9 -2.91402 0.00092 0.00755 0.05176 0.05944 -2.85458 D10 1.36015 0.00063 0.01010 0.05169 0.06174 1.42189 D11 -1.79828 -0.00142 0.01471 0.03112 0.04333 -1.75495 D12 -1.02343 -0.00049 -0.00427 -0.00985 -0.01321 -1.03664 D13 0.92878 -0.00039 0.03060 0.05691 0.08550 1.01428 D14 1.70362 0.00054 0.01162 0.01594 0.02896 1.73258 D15 3.08961 -0.00006 0.00771 -0.02738 -0.01968 3.06993 D16 0.16015 0.00046 -0.00174 -0.02192 -0.02362 0.13653 D17 0.36524 -0.00262 -0.00818 -0.06191 -0.06971 0.29553 D18 -2.56422 -0.00211 -0.01763 -0.05644 -0.07365 -2.63787 D19 0.84467 0.00217 -0.03467 -0.05875 -0.09198 0.75270 D20 -0.33613 0.00090 -0.01134 0.00041 -0.01141 -0.34755 D21 -1.83884 0.00099 -0.00335 -0.00907 -0.01496 -1.85379 D22 0.02006 0.00136 -0.00402 -0.00313 -0.00932 0.01074 D23 0.22891 -0.00033 0.00678 -0.00003 0.00693 0.23583 D24 2.08781 0.00003 0.00612 0.00592 0.01256 2.10037 D25 2.87783 -0.00027 0.00298 0.01378 0.01685 2.89468 D26 -0.59079 -0.00053 -0.00137 -0.00049 -0.00177 -0.59255 D27 -0.04607 0.00030 -0.00691 0.01902 0.01228 -0.03379 D28 2.76850 0.00004 -0.01126 0.00475 -0.00634 2.76217 D29 2.53380 -0.00097 0.01491 0.02430 0.03920 2.57300 D30 -1.73743 -0.00099 0.01507 0.02140 0.03659 -1.70083 D31 0.33565 0.00017 0.00988 0.03754 0.04756 0.38320 D32 -0.91920 -0.00106 0.01071 0.01118 0.02188 -0.89732 D33 1.09276 -0.00108 0.01086 0.00828 0.01927 1.11203 D34 -3.11735 0.00008 0.00567 0.02443 0.03024 -3.08711 D35 0.28268 -0.00023 -0.01404 -0.05283 -0.06685 0.21582 D36 2.49382 -0.00040 -0.01139 -0.06642 -0.07783 2.41599 D37 -1.77480 -0.00028 -0.01151 -0.06603 -0.07751 -1.85232 D38 -1.90077 -0.00078 -0.01675 -0.05706 -0.07373 -1.97450 D39 0.31037 -0.00094 -0.01410 -0.07065 -0.08471 0.22566 D40 2.32493 -0.00083 -0.01422 -0.07026 -0.08439 2.24054 D41 2.35418 0.00011 -0.01929 -0.04512 -0.06441 2.28976 D42 -1.71787 -0.00005 -0.01664 -0.05871 -0.07539 -1.79326 D43 0.29670 0.00006 -0.01676 -0.05832 -0.07508 0.22162 D44 2.62668 -0.00057 0.01867 0.01333 0.03222 2.65890 D45 0.49644 -0.00088 0.01867 0.00864 0.02828 0.52472 D46 -1.51904 0.00023 0.01652 0.01345 0.03092 -1.48813 D47 -2.58398 0.00179 -0.01210 -0.00972 -0.02154 -2.60552 D48 2.15069 -0.00182 -0.00295 -0.00111 -0.00389 2.14679 D49 -0.37108 0.00111 -0.01259 -0.00206 -0.01481 -0.38589 D50 -1.91960 -0.00251 -0.00345 0.00654 0.00284 -1.91676 D51 1.67551 0.00256 -0.01098 -0.00767 -0.01864 1.65687 D52 0.12699 -0.00106 -0.00184 0.00094 -0.00099 0.12600 D53 -2.17053 0.00170 0.00041 0.02304 0.02345 -2.14707 D54 1.88528 0.00171 0.00245 0.02325 0.02487 1.91015 D55 -0.13383 0.00131 -0.00035 0.01504 0.01490 -0.11893 D56 0.01163 0.00071 0.00063 0.01975 0.02041 0.03204 D57 -2.68704 0.00073 0.00060 0.03122 0.03171 -2.65533 D58 2.68739 0.00055 -0.00358 0.01628 0.01286 2.70025 D59 -0.01128 0.00058 -0.00361 0.02775 0.02416 0.01287 D60 0.09133 -0.00109 0.00237 -0.02590 -0.02377 0.06756 D61 2.87046 -0.00033 -0.00220 -0.02516 -0.02751 2.84295 D62 -1.50560 -0.00003 0.00793 -0.01298 -0.00442 -1.51002 D63 -0.07359 0.00021 0.00335 -0.01767 -0.01429 -0.08788 D64 1.98011 -0.00023 0.00815 -0.00524 0.00336 1.98347 D65 -2.87107 0.00001 0.00357 -0.00993 -0.00651 -2.87758 Item Value Threshold Converged? Maximum Force 0.005174 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.176526 0.001800 NO RMS Displacement 0.037343 0.001200 NO Predicted change in Energy=-1.688460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686855 1.774647 1.087687 2 1 0 -0.046347 1.251379 1.790284 3 6 0 -1.992136 2.065489 1.389765 4 1 0 -2.454231 1.634449 2.270523 5 6 0 -2.853937 2.530385 0.341822 6 1 0 -3.907143 2.699545 0.555788 7 6 0 -2.378860 2.507499 -0.944624 8 1 0 -3.057222 2.628301 -1.786650 9 6 0 -0.919055 2.759028 -1.248781 10 1 0 -0.592069 2.177521 -2.126920 11 1 0 -0.820654 3.829604 -1.541133 12 6 0 0.004795 2.499043 -0.038702 13 1 0 0.922788 1.976114 -0.354029 14 1 0 0.344309 3.482393 0.366763 15 6 0 -3.237174 -0.757758 0.734784 16 6 0 -2.199520 0.325464 -1.011667 17 6 0 -1.227162 -0.003127 -0.090271 18 1 0 -3.566842 -1.804063 0.688576 19 1 0 -2.180836 0.511744 -2.066307 20 1 0 -0.167251 -0.143405 -0.156282 21 1 0 -3.713879 -0.125452 1.493772 22 8 0 -1.803616 -0.737541 0.971632 23 8 0 -3.447111 -0.166558 -0.577988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085220 0.000000 3 C 1.370984 2.146924 0.000000 4 H 2.131284 2.485010 1.084003 0.000000 5 C 2.413233 3.408292 1.434229 2.163874 0.000000 6 H 3.392433 4.304289 2.182841 2.487106 1.087952 7 C 2.744127 3.807646 2.407135 3.332426 1.371556 8 H 3.822195 4.873985 3.397172 4.220425 2.140398 9 C 2.545978 3.502933 2.931625 4.000868 2.515167 10 H 3.241139 4.062023 3.786794 4.806253 3.366786 11 H 3.339378 4.283122 3.615886 4.692121 3.060675 12 C 1.507275 2.214603 2.493234 3.482362 2.884117 13 H 2.170273 2.462223 3.397879 4.290602 3.880087 14 H 2.121185 2.675153 2.917726 3.856297 3.337023 15 C 3.611335 3.915620 3.154337 2.948584 3.333642 16 C 2.965733 3.652999 2.972806 3.542752 2.668684 17 C 2.200000 2.550411 2.656100 3.124212 3.041675 18 H 4.610941 4.789924 4.236131 3.945102 4.406349 19 H 3.711411 4.469495 3.793964 4.488129 3.213574 20 H 2.344434 2.397740 3.255715 3.778945 3.823028 21 H 3.596964 3.928660 2.788448 2.299415 3.019927 22 O 2.751674 2.777406 2.840308 2.781502 3.489867 23 O 3.763211 4.380005 3.312256 3.513325 2.910568 6 7 8 9 10 6 H 0.000000 7 C 2.150294 0.000000 8 H 2.492881 1.088015 0.000000 9 C 3.491229 1.512220 2.208654 0.000000 10 H 4.296410 2.167794 2.529025 1.102814 0.000000 11 H 3.898785 2.128800 2.550617 1.114130 1.767704 12 C 3.961928 2.550015 3.528170 1.544469 2.195513 13 H 4.967831 3.395887 4.279980 2.192241 2.340619 14 H 4.327058 3.175815 4.115468 2.174702 2.966134 15 C 3.526165 3.770811 4.225565 4.655748 4.878707 16 C 3.318005 2.190419 2.576686 2.760082 2.694030 17 C 3.860586 2.891292 3.626463 3.011076 3.050657 18 H 4.518398 4.761114 5.102186 5.620136 5.712206 19 H 3.826485 2.297917 2.307829 2.703835 2.302751 20 H 4.751442 3.541185 4.323470 3.191063 3.074180 21 H 2.982913 3.828900 4.333072 4.863421 5.306485 22 O 4.051087 3.812246 4.528635 4.235408 4.423398 23 O 3.116347 2.902785 3.069871 3.924294 4.005640 11 12 13 14 15 11 H 0.000000 12 C 2.170037 0.000000 13 H 2.807887 1.102541 0.000000 14 H 2.262247 1.116534 1.767216 0.000000 15 C 5.662443 4.659977 5.095572 5.562494 0.000000 16 C 3.802710 3.245013 3.592484 4.282211 2.302213 17 C 4.118262 2.789486 2.934153 3.850617 2.300071 18 H 6.652169 5.639347 5.961002 6.583865 1.097985 19 H 3.624099 3.582948 3.835199 4.595752 3.251707 20 H 4.257882 2.650652 2.391580 3.698876 3.255127 21 H 5.764015 4.802601 5.415683 5.545772 1.096868 22 O 5.304622 3.842733 4.068732 4.773603 1.453132 23 O 4.878036 4.394532 4.872085 5.346238 1.454979 16 17 18 19 20 16 C 0.000000 17 C 1.379283 0.000000 18 H 3.048816 3.053534 0.000000 19 H 1.071128 2.253731 3.856599 0.000000 20 H 2.254249 1.071190 3.876698 2.851656 0.000000 21 H 2.962065 2.950917 1.867537 3.928154 3.911722 22 O 2.284775 1.413966 2.080038 3.306370 2.074338 23 O 1.409484 2.278760 2.073631 2.068487 3.306940 21 22 23 21 H 0.000000 22 O 2.072773 0.000000 23 O 2.089268 2.329897 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 -0.959469 -1.363541 -0.377791 2 1 0 -0.720207 -2.416075 -0.265420 3 6 0 -0.483510 -0.630885 -1.434331 4 1 0 0.273021 -1.049720 -2.088013 5 6 0 -0.622743 0.796169 -1.400516 6 1 0 -0.188954 1.391482 -2.201183 7 6 0 -1.077032 1.374748 -0.242918 8 1 0 -0.983560 2.447536 -0.087465 9 6 0 -2.088345 0.678869 0.640150 10 1 0 -1.923945 0.927696 1.701873 11 1 0 -3.091368 1.091089 0.384602 12 6 0 -2.123985 -0.850855 0.430253 13 1 0 -2.209458 -1.375263 1.396321 14 1 0 -3.051416 -1.110388 -0.134692 15 6 0 2.408588 -0.062213 -0.310843 16 6 0 0.654345 0.745670 0.942211 17 6 0 0.599794 -0.631676 0.990812 18 1 0 3.448452 -0.076941 0.041345 19 1 0 0.298758 1.519446 1.591935 20 1 0 0.164864 -1.327729 1.679139 21 1 0 2.256497 -0.114826 -1.395841 22 8 0 1.702350 -1.178536 0.294670 23 8 0 1.782831 1.148034 0.199737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9775755 1.0830470 0.9860982 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5765610990 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006063 -0.001657 -0.001372 Ang= -0.74 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) = -0.497656781550E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9999 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 -0.001410925 0.015926780 0.006367531 2 1 0.001064165 -0.000172453 0.001216512 3 6 0.002290961 -0.005659220 -0.005206901 4 1 -0.000290628 0.006688980 0.005836341 5 6 0.000344071 0.000569613 -0.000827122 6 1 0.000865938 -0.001725516 -0.000182512 7 6 -0.001171929 0.020493908 0.005574118 8 1 -0.000202704 0.001074288 -0.000708009 9 6 -0.001838473 0.001066408 0.002372934 10 1 0.000978999 -0.000454823 -0.000605879 11 1 -0.000339639 -0.001380005 -0.000602378 12 6 -0.000282764 0.003046469 0.001073642 13 1 0.000289469 -0.000751743 -0.000521031 14 1 0.000331151 -0.001572297 -0.000714173 15 6 0.000352169 -0.001109481 -0.000679185 16 6 0.006687667 -0.020138141 -0.001253666 17 6 -0.004874511 -0.017248931 -0.009946748 18 1 0.000282762 0.000354308 0.000358646 19 1 -0.001207177 -0.000120865 -0.000413159 20 1 -0.000195402 0.000235559 0.000531260 21 1 -0.001693788 0.000003394 -0.000348871 22 8 0.001121052 -0.000732067 -0.001531085 23 8 -0.001100464 0.001605835 0.000209735 ------------------------------------------------------------------- Cartesian Forces: Max 0.020493908 RMS 0.005131503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020662432 RMS 0.002590839 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.20D-03 DEPred=-1.69D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 3.9255D+00 1.4312D+00 Trust test= 1.30D+00 RLast= 4.77D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00697 0.01141 0.01548 0.01724 Eigenvalues --- 0.02041 0.02155 0.02414 0.02598 0.03059 Eigenvalues --- 0.03227 0.03439 0.03683 0.04142 0.05091 Eigenvalues --- 0.05488 0.05858 0.06047 0.07483 0.07782 Eigenvalues --- 0.09169 0.09321 0.09590 0.09673 0.10846 Eigenvalues --- 0.12273 0.14251 0.14438 0.15023 0.15128 Eigenvalues --- 0.15298 0.15554 0.16052 0.19947 0.20814 Eigenvalues --- 0.21597 0.23919 0.27543 0.30140 0.30619 Eigenvalues --- 0.31417 0.32435 0.32649 0.32874 0.32928 Eigenvalues --- 0.33903 0.34135 0.34905 0.35159 0.35237 Eigenvalues --- 0.35824 0.36124 0.37430 0.37621 0.40076 Eigenvalues --- 0.41843 0.47698 0.51120 0.55306 0.64323 Eigenvalues --- 0.859911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.26498556D-03 EMin= 2.94203375D-03 Quartic linear search produced a step of 1.04528. Iteration 1 RMS(Cart)= 0.04492255 RMS(Int)= 0.01456812 Iteration 2 RMS(Cart)= 0.02191956 RMS(Int)= 0.00138825 Iteration 3 RMS(Cart)= 0.00037078 RMS(Int)= 0.00138072 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00138072 Iteration 1 RMS(Cart)= 0.00021205 RMS(Int)= 0.00004596 Iteration 2 RMS(Cart)= 0.00004009 RMS(Int)= 0.00004936 Iteration 3 RMS(Cart)= 0.00000758 RMS(Int)= 0.00005070 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00005098 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00005103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05077 0.00150 0.00285 0.00430 0.00715 2.05792 R2 2.59078 -0.00416 0.00192 -0.01001 -0.00805 2.58273 R3 2.84834 -0.00048 0.00722 -0.00865 -0.00136 2.84698 R4 4.15740 0.01548 0.00000 0.00000 0.00000 4.15740 R5 2.04847 -0.00019 0.01432 -0.00955 0.00443 2.05290 R6 2.71030 -0.00243 0.00823 -0.01578 -0.00735 2.70295 R7 4.34526 0.00023 0.18644 0.08998 0.27745 4.62271 R8 5.25628 0.00576 0.25642 0.11164 0.36961 5.62589 R9 2.05593 -0.00114 0.00210 -0.00386 -0.00176 2.05417 R10 2.59186 -0.00431 0.00153 -0.00809 -0.00624 2.58563 R11 2.05605 0.00079 0.00049 0.00186 0.00236 2.05841 R12 2.85768 -0.00143 0.00463 -0.01094 -0.00669 2.85099 R13 4.13929 0.02066 0.00000 0.00000 0.00000 4.13929 R14 2.08402 0.00101 -0.00482 0.00470 -0.00012 2.08390 R15 2.10540 -0.00120 0.00093 -0.00408 -0.00315 2.10225 R16 2.91862 -0.00125 0.00327 -0.01122 -0.00843 2.91019 R17 2.08350 0.00075 0.00176 0.00182 0.00358 2.08708 R18 2.10994 -0.00154 0.00305 -0.00801 -0.00496 2.10498 R19 2.07489 -0.00044 0.00246 -0.00230 0.00016 2.07505 R20 2.07278 0.00066 0.01376 -0.00244 0.01008 2.08286 R21 2.74602 0.00017 0.00521 -0.00281 -0.00071 2.74532 R22 2.74951 0.00141 0.00475 0.00126 0.00601 2.75552 R23 2.60647 -0.00146 0.00395 -0.00181 0.00255 2.60902 R24 2.02414 0.00036 0.00052 0.00108 0.00161 2.02574 R25 2.66354 0.00178 -0.00035 0.00106 0.00110 2.66464 R26 2.02426 -0.00026 -0.00051 -0.00027 -0.00078 2.02348 R27 2.67201 -0.00098 0.00073 -0.00572 -0.00506 2.66695 A1 2.11948 -0.00007 -0.01272 -0.00204 -0.01473 2.10475 A2 2.03166 -0.00045 -0.00768 -0.00511 -0.01285 2.01881 A3 2.09392 0.00049 0.02148 -0.00172 0.01948 2.11340 A4 2.09500 0.00461 0.02767 0.00288 0.02915 2.12415 A5 2.07129 0.00049 -0.00865 -0.00017 -0.00987 2.06142 A6 2.05603 -0.00470 -0.00213 0.00634 0.00304 2.05907 A7 1.83734 -0.00124 -0.05851 -0.03812 -0.10022 1.73712 A8 1.43030 0.00151 -0.07962 -0.02857 -0.10884 1.32146 A9 0.81990 -0.00055 -0.03711 -0.02030 -0.05408 0.76582 A10 2.08104 -0.00037 0.00324 -0.00295 0.00046 2.08150 A11 2.06211 -0.00013 -0.00127 -0.00075 -0.00211 2.06000 A12 2.12043 0.00041 -0.00115 0.00122 -0.00006 2.12037 A13 2.10374 0.00023 -0.00381 0.00168 -0.00219 2.10155 A14 2.11794 0.00045 0.00559 -0.00390 0.00084 2.11878 A15 2.01280 -0.00071 -0.00692 -0.00134 -0.00790 2.00490 A16 1.93764 0.00040 0.01393 -0.00057 0.01418 1.95183 A17 1.87325 -0.00014 -0.00446 -0.00119 -0.00540 1.86785 A18 1.97344 -0.00006 0.00132 0.00142 0.00100 1.97444 A19 1.84580 -0.00029 -0.00631 -0.00088 -0.00733 1.83847 A20 1.93666 -0.00038 -0.01563 0.00013 -0.01526 1.92140 A21 1.89074 0.00047 0.01099 0.00093 0.01270 1.90344 A22 1.97352 -0.00134 -0.00187 -0.00338 -0.00666 1.96686 A23 1.94749 0.00039 -0.00082 -0.00452 -0.00531 1.94219 A24 1.86651 0.00059 0.00150 0.00786 0.00989 1.87641 A25 1.93243 0.00020 -0.01094 0.00084 -0.00968 1.92275 A26 1.89458 0.00053 0.01576 -0.00072 0.01528 1.90986 A27 1.84253 -0.00026 -0.00239 0.00058 -0.00186 1.84067 A28 2.03528 -0.00110 0.00118 -0.00332 -0.00135 2.03393 A29 1.89265 0.00023 -0.00628 -0.00052 -0.00679 1.88586 A30 1.88169 0.00026 0.00269 -0.00015 0.00248 1.88417 A31 1.88383 0.00031 0.01463 0.00035 0.01206 1.89589 A32 1.90433 0.00134 -0.00715 0.00142 -0.00445 1.89988 A33 1.85850 -0.00109 -0.00589 0.00278 -0.00217 1.85633 A34 2.32798 0.00171 0.00378 0.00754 0.01157 2.33955 A35 1.91272 -0.00097 -0.00185 -0.00252 -0.00472 1.90799 A36 1.95962 -0.00065 -0.00428 -0.00444 -0.00850 1.95112 A37 2.32895 0.00015 0.00055 0.00620 0.00720 2.33615 A38 1.91561 0.00124 -0.00045 0.00523 0.00426 1.91987 A39 1.96238 -0.00107 -0.00386 -0.00455 -0.00833 1.95406 A40 2.02291 0.00132 0.01780 0.01017 0.02725 2.05016 A41 1.42753 -0.00097 -0.00534 0.00054 -0.00614 1.42139 A42 1.57393 0.00307 -0.01547 -0.00742 -0.02196 1.55197 A43 1.86190 0.00061 0.00344 -0.00278 0.00099 1.86289 A44 1.86684 0.00039 0.00598 -0.00245 0.00260 1.86944 D1 -0.17608 0.00010 0.05271 0.01155 0.06467 -0.11141 D2 -2.94209 -0.00008 0.00658 -0.01660 -0.01017 -2.95225 D3 -3.01399 0.00031 0.04969 0.04688 0.09687 -2.91712 D4 0.50319 0.00014 0.00355 0.01873 0.02203 0.52522 D5 2.76797 0.00012 0.04354 0.02962 0.07324 2.84121 D6 0.57588 0.00061 0.06048 0.03482 0.09550 0.67138 D7 -1.43084 0.00038 0.06288 0.03194 0.09479 -1.33605 D8 -0.66249 -0.00003 0.04520 -0.00349 0.04187 -0.62061 D9 -2.85458 0.00045 0.06213 0.00170 0.06413 -2.79045 D10 1.42189 0.00023 0.06454 -0.00118 0.06342 1.48531 D11 -1.75495 -0.00187 0.04529 0.00982 0.04859 -1.70635 D12 -1.03664 -0.00098 -0.01381 -0.01016 -0.02118 -1.05782 D13 1.01428 -0.00062 0.08938 0.03636 0.12060 1.13488 D14 1.73258 0.00026 0.03027 0.01638 0.05083 1.78342 D15 3.06993 -0.00002 -0.02057 -0.02529 -0.04595 3.02397 D16 0.13653 0.00037 -0.02469 -0.01246 -0.03715 0.09938 D17 0.29553 -0.00217 -0.07287 -0.05211 -0.12375 0.17178 D18 -2.63787 -0.00178 -0.07699 -0.03928 -0.11495 -2.75282 D19 0.75270 0.00348 -0.09614 -0.02832 -0.12055 0.63215 D20 -0.34755 0.00006 -0.01193 -0.01267 -0.02592 -0.37347 D21 -1.85379 0.00317 -0.01563 0.01854 -0.00267 -1.85646 D22 0.01074 0.00337 -0.00975 0.01681 0.00209 0.01283 D23 0.23583 -0.00010 0.00724 0.00717 0.01517 0.25101 D24 2.10037 0.00010 0.01313 0.00544 0.01993 2.12030 D25 2.89468 -0.00008 0.01761 0.00540 0.02351 2.91819 D26 -0.59255 -0.00033 -0.00185 -0.00705 -0.00840 -0.60096 D27 -0.03379 0.00042 0.01284 0.01907 0.03246 -0.00132 D28 2.76217 0.00017 -0.00662 0.00661 0.00055 2.76271 D29 2.57300 -0.00039 0.04097 0.02074 0.06180 2.63480 D30 -1.70083 -0.00060 0.03825 0.01871 0.05735 -1.64349 D31 0.38320 -0.00016 0.04971 0.01992 0.07011 0.45331 D32 -0.89732 -0.00047 0.02287 0.00949 0.03249 -0.86483 D33 1.11203 -0.00068 0.02015 0.00746 0.02803 1.14007 D34 -3.08711 -0.00024 0.03161 0.00868 0.04080 -3.04632 D35 0.21582 0.00014 -0.06988 -0.01456 -0.08415 0.13167 D36 2.41599 -0.00022 -0.08136 -0.02256 -0.10383 2.31216 D37 -1.85232 -0.00012 -0.08103 -0.02181 -0.10266 -1.95498 D38 -1.97450 -0.00004 -0.07706 -0.01500 -0.09167 -2.06617 D39 0.22566 -0.00041 -0.08854 -0.02300 -0.11135 0.11431 D40 2.24054 -0.00031 -0.08821 -0.02226 -0.11019 2.13035 D41 2.28976 0.00024 -0.06733 -0.01455 -0.08173 2.20803 D42 -1.79326 -0.00013 -0.07881 -0.02255 -0.10141 -1.89467 D43 0.22162 -0.00003 -0.07848 -0.02181 -0.10025 0.12137 D44 2.65890 0.00005 0.03368 0.01951 0.05363 2.71254 D45 0.52472 0.00027 0.02956 0.02224 0.05392 0.57863 D46 -1.48813 0.00069 0.03232 0.01804 0.05236 -1.43577 D47 -2.60552 0.00145 -0.02252 -0.00912 -0.03095 -2.63647 D48 2.14679 -0.00140 -0.00407 -0.00189 -0.00569 2.14110 D49 -0.38589 0.00044 -0.01548 -0.01336 -0.02913 -0.41502 D50 -1.91676 -0.00241 0.00296 -0.00612 -0.00387 -1.92063 D51 1.65687 0.00159 -0.01948 -0.01011 -0.02943 1.62745 D52 0.12600 -0.00126 -0.00104 -0.00288 -0.00417 0.12184 D53 -2.14707 0.00126 0.02452 -0.00123 0.02331 -2.12376 D54 1.91015 0.00156 0.02599 0.00208 0.02629 1.93644 D55 -0.11893 0.00111 0.01558 -0.00051 0.01557 -0.10336 D56 0.03204 0.00058 0.02134 0.01289 0.03435 0.06639 D57 -2.65533 -0.00014 0.03315 -0.00533 0.02769 -2.62764 D58 2.70025 0.00045 0.01344 0.01256 0.02642 2.72667 D59 0.01287 -0.00027 0.02525 -0.00565 0.01977 0.03264 D60 0.06756 -0.00049 -0.02485 0.00360 -0.02176 0.04580 D61 2.84295 0.00014 -0.02875 0.00679 -0.02207 2.82088 D62 -1.51002 0.00098 -0.00462 0.00683 0.00355 -1.50647 D63 -0.08788 0.00087 -0.01493 0.00526 -0.00963 -0.09751 D64 1.98347 0.00022 0.00351 -0.00972 -0.00515 1.97832 D65 -2.87758 0.00011 -0.00680 -0.01128 -0.01832 -2.89590 Item Value Threshold Converged? Maximum Force 0.004681 0.000450 NO RMS Force 0.001280 0.000300 NO Maximum Displacement 0.292163 0.001800 NO RMS Displacement 0.050269 0.001200 NO Predicted change in Energy=-1.429498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726001 1.781591 1.090764 2 1 0 -0.095412 1.277366 1.821548 3 6 0 -2.017975 2.108072 1.394321 4 1 0 -2.484571 1.789055 2.322043 5 6 0 -2.868631 2.550084 0.332775 6 1 0 -3.925772 2.708686 0.530028 7 6 0 -2.378224 2.508437 -0.943896 8 1 0 -3.045905 2.633645 -1.795375 9 6 0 -0.921741 2.772637 -1.235386 10 1 0 -0.578838 2.232845 -2.133775 11 1 0 -0.830865 3.852179 -1.488177 12 6 0 0.000776 2.455821 -0.043661 13 1 0 0.864301 1.854929 -0.379863 14 1 0 0.433883 3.402905 0.351613 15 6 0 -3.203450 -0.789968 0.735266 16 6 0 -2.204356 0.326249 -1.019804 17 6 0 -1.218430 0.004191 -0.108553 18 1 0 -3.511250 -1.842195 0.673364 19 1 0 -2.212366 0.507155 -2.076376 20 1 0 -0.156057 -0.111986 -0.175105 21 1 0 -3.690684 -0.179312 1.512794 22 8 0 -1.766921 -0.752951 0.948629 23 8 0 -3.441518 -0.174732 -0.565130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089004 0.000000 3 C 1.366723 2.137485 0.000000 4 H 2.146781 2.494074 1.086347 0.000000 5 C 2.399165 3.395144 1.430340 2.164222 0.000000 6 H 3.378233 4.288165 2.178859 2.476711 1.087019 7 C 2.719924 3.791365 2.399444 3.345919 1.368255 8 H 3.799704 4.860765 3.392201 4.240466 2.137154 9 C 2.536033 3.501928 2.925532 4.008138 2.509789 10 H 3.259285 4.097709 3.812368 4.866526 3.380482 11 H 3.308968 4.257326 3.572105 4.637779 3.027178 12 C 1.506557 2.208396 2.502814 3.495437 2.895528 13 H 2.167298 2.469987 3.394013 4.303437 3.863401 14 H 2.126108 2.637949 2.962336 3.873561 3.410902 15 C 3.588460 3.887644 3.199741 3.112235 3.380835 16 C 2.959400 3.664089 3.006266 3.658724 2.686293 17 C 2.200000 2.570493 2.706330 3.270573 3.065861 18 H 4.589516 4.766334 4.284188 4.118032 4.452087 19 H 3.723472 4.502059 3.827070 4.589494 3.226182 20 H 2.347955 2.433228 3.295223 3.907900 3.834399 21 H 3.579468 3.891430 2.836216 2.446234 3.085096 22 O 2.743651 2.770942 2.906394 2.977093 3.535970 23 O 3.734062 4.359042 3.328231 3.620494 2.925586 6 7 8 9 10 6 H 0.000000 7 C 2.146499 0.000000 8 H 2.487428 1.089262 0.000000 9 C 3.484965 1.508679 2.201132 0.000000 10 H 4.303979 2.174754 2.522217 1.102751 0.000000 11 H 3.867709 2.120425 2.546684 1.112462 1.761407 12 C 3.976284 2.544176 3.518862 1.540006 2.180423 13 H 4.949908 3.355469 4.230814 2.182671 2.302537 14 H 4.418185 3.222788 4.160558 2.180257 2.927763 15 C 3.578330 3.792104 4.260292 4.667099 4.925178 16 C 3.322839 2.190419 2.575615 2.770630 2.741961 17 C 3.879662 2.883430 3.619263 3.003676 3.078556 18 H 4.571968 4.777790 5.132676 5.625438 5.751958 19 H 3.817832 2.305460 2.301240 2.739595 2.376913 20 H 4.760688 3.520751 4.302905 3.167257 3.084375 21 H 3.059677 3.870642 4.390039 4.892192 5.366522 22 O 4.101072 3.819947 4.542509 4.232496 4.452835 23 O 3.122174 2.910920 3.091439 3.935163 4.056109 11 12 13 14 15 11 H 0.000000 12 C 2.174412 0.000000 13 H 2.844460 1.104435 0.000000 14 H 2.277336 1.113908 1.765374 0.000000 15 C 5.667661 4.626979 4.978512 5.563952 0.000000 16 C 3.812877 3.217225 3.487555 4.278656 2.307466 17 C 4.106164 2.738826 2.799395 3.806987 2.298482 18 H 6.654518 5.596552 5.824385 6.571048 1.098069 19 H 3.666566 3.581512 3.763048 4.613364 3.251170 20 H 4.230145 2.575948 2.225267 3.602766 3.251928 21 H 5.782500 4.795139 5.335557 5.585040 1.102201 22 O 5.293529 3.795473 3.935640 4.740370 1.452759 23 O 4.887079 4.363615 4.763814 5.353376 1.458157 16 17 18 19 20 16 C 0.000000 17 C 1.380633 0.000000 18 H 3.045807 3.045908 0.000000 19 H 1.071978 2.261241 3.842866 0.000000 20 H 2.258561 1.070777 3.869218 2.868201 0.000000 21 H 2.979734 2.962174 1.871368 3.941929 3.917541 22 O 2.287084 1.411290 2.074827 3.307106 2.066034 23 O 1.410065 2.276532 2.078259 2.063892 3.309126 21 22 23 21 H 0.000000 22 O 2.085236 0.000000 23 O 2.092814 2.330253 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 -0.936292 -1.336179 -0.433450 2 1 0 -0.690810 -2.396239 -0.389381 3 6 0 -0.518955 -0.568655 -1.484482 4 1 0 0.148375 -0.959568 -2.247376 5 6 0 -0.661116 0.850816 -1.380722 6 1 0 -0.236465 1.485298 -2.154488 7 6 0 -1.095676 1.368220 -0.190944 8 1 0 -1.022050 2.437149 0.005172 9 6 0 -2.094518 0.632828 0.667907 10 1 0 -1.965353 0.865819 1.737996 11 1 0 -3.102016 1.022147 0.401541 12 6 0 -2.071300 -0.891788 0.451981 13 1 0 -2.048658 -1.413821 1.424990 14 1 0 -3.020928 -1.211569 -0.034575 15 6 0 2.415247 -0.059461 -0.314218 16 6 0 0.659295 0.733222 0.955698 17 6 0 0.605715 -0.646224 0.975868 18 1 0 3.451269 -0.079167 0.049138 19 1 0 0.321916 1.501997 1.622253 20 1 0 0.165615 -1.361889 1.639720 21 1 0 2.275994 -0.092852 -1.407077 22 8 0 1.709032 -1.182397 0.278050 23 8 0 1.779556 1.145650 0.205231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9622793 1.0795693 0.9896115 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3081260838 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.014697 -0.004863 -0.004074 Ang= -1.83 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) = -0.656141584466E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9998 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 0.006083354 0.013333237 0.010938570 2 1 0.000599567 -0.000657892 0.000097614 3 6 -0.002289358 -0.002719148 -0.001604901 4 1 0.001617845 0.003980158 0.002515047 5 6 -0.002470414 -0.000711269 0.000668855 6 1 0.000212471 -0.000910933 0.000056384 7 6 -0.002946856 0.020560605 -0.000902868 8 1 -0.000430435 0.000291529 -0.000659307 9 6 -0.000235245 0.001091270 0.000264013 10 1 -0.000582064 -0.000876905 -0.001455031 11 1 0.000201913 -0.000096686 -0.000247591 12 6 0.000780790 0.001998866 0.001047943 13 1 0.000882095 -0.000208690 0.000214303 14 1 -0.000339521 -0.000784190 -0.000425648 15 6 -0.000612987 0.000862227 -0.000772723 16 6 0.006324299 -0.019258096 0.000694889 17 6 -0.005195383 -0.015512451 -0.009743976 18 1 -0.000168402 0.000561430 0.000270313 19 1 -0.000309739 0.000473266 0.000342920 20 1 0.000134700 -0.000304744 -0.000258204 21 1 0.000551181 -0.001204929 -0.002259932 22 8 -0.000804741 -0.000374662 -0.000277900 23 8 -0.001003070 0.000468006 0.001497230 ------------------------------------------------------------------- Cartesian Forces: Max 0.020560605 RMS 0.004839621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019797751 RMS 0.002504776 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.58D-03 DEPred=-1.43D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-01 DXNew= 3.9255D+00 2.0826D+00 Trust test= 1.11D+00 RLast= 6.94D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00676 0.01039 0.01522 0.01730 Eigenvalues --- 0.02027 0.02122 0.02446 0.02555 0.03039 Eigenvalues --- 0.03214 0.03380 0.03681 0.04130 0.05083 Eigenvalues --- 0.05471 0.05827 0.06018 0.07256 0.07773 Eigenvalues --- 0.09258 0.09346 0.09578 0.09603 0.10842 Eigenvalues --- 0.12360 0.14216 0.14419 0.14882 0.15017 Eigenvalues --- 0.15203 0.15606 0.16167 0.19931 0.20809 Eigenvalues --- 0.21701 0.23921 0.27759 0.30138 0.30653 Eigenvalues --- 0.31571 0.32427 0.32659 0.32842 0.32895 Eigenvalues --- 0.33922 0.34158 0.34959 0.35159 0.35179 Eigenvalues --- 0.35799 0.36533 0.37426 0.37632 0.40461 Eigenvalues --- 0.41996 0.47559 0.51131 0.55158 0.68772 Eigenvalues --- 0.810271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.40563549D-04 EMin= 2.92753606D-03 Quartic linear search produced a step of 0.17030. Iteration 1 RMS(Cart)= 0.01899863 RMS(Int)= 0.00031564 Iteration 2 RMS(Cart)= 0.00054310 RMS(Int)= 0.00022471 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00022471 Iteration 1 RMS(Cart)= 0.00002990 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000670 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000688 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05792 0.00072 0.00122 0.00299 0.00420 2.06212 R2 2.58273 0.00181 -0.00137 0.00330 0.00196 2.58469 R3 2.84698 0.00163 -0.00023 0.00365 0.00344 2.85042 R4 4.15740 0.01466 0.00000 0.00000 0.00000 4.15740 R5 2.05290 -0.00075 0.00075 0.00423 0.00493 2.05783 R6 2.70295 0.00171 -0.00125 0.00684 0.00561 2.70856 R7 4.62271 -0.00012 0.04725 0.06866 0.11611 4.73883 R8 5.62589 0.00369 0.06294 0.06470 0.12787 5.75376 R9 2.05417 -0.00033 -0.00030 0.00057 0.00027 2.05444 R10 2.58563 0.00088 -0.00106 0.00070 -0.00034 2.58529 R11 2.05841 0.00081 0.00040 0.00205 0.00246 2.06086 R12 2.85099 0.00099 -0.00114 0.00254 0.00134 2.85233 R13 4.13929 0.01980 0.00000 0.00000 0.00000 4.13929 R14 2.08390 0.00143 -0.00002 0.00458 0.00456 2.08846 R15 2.10225 -0.00002 -0.00054 -0.00015 -0.00068 2.10156 R16 2.91019 0.00320 -0.00144 0.00604 0.00454 2.91473 R17 2.08708 0.00074 0.00061 0.00289 0.00350 2.09058 R18 2.10498 -0.00095 -0.00085 -0.00339 -0.00423 2.10075 R19 2.07505 -0.00051 0.00003 -0.00096 -0.00093 2.07412 R20 2.08286 -0.00270 0.00172 0.00313 0.00459 2.08744 R21 2.74532 -0.00061 -0.00012 0.00204 0.00134 2.74666 R22 2.75552 -0.00048 0.00102 0.00064 0.00167 2.75719 R23 2.60902 -0.00342 0.00043 0.00031 0.00081 2.60983 R24 2.02574 -0.00026 0.00027 0.00043 0.00070 2.02645 R25 2.66464 0.00183 0.00019 0.00511 0.00537 2.67001 R26 2.02348 0.00018 -0.00013 0.00079 0.00065 2.02413 R27 2.66695 -0.00173 -0.00086 0.00070 -0.00018 2.66677 A1 2.10475 0.00138 -0.00251 0.00248 -0.00007 2.10468 A2 2.01881 0.00076 -0.00219 -0.00233 -0.00454 2.01426 A3 2.11340 -0.00210 0.00332 -0.00146 0.00183 2.11522 A4 2.12415 0.00422 0.00496 0.00190 0.00649 2.13064 A5 2.06142 0.00140 -0.00168 0.00017 -0.00175 2.05967 A6 2.05907 -0.00537 0.00052 0.00294 0.00318 2.06225 A7 1.73712 -0.00055 -0.01707 -0.03312 -0.05043 1.68668 A8 1.32146 0.00286 -0.01853 -0.01154 -0.03049 1.29097 A9 0.76582 -0.00099 -0.00921 -0.00964 -0.01813 0.74768 A10 2.08150 -0.00065 0.00008 -0.00054 -0.00044 2.08106 A11 2.06000 0.00074 -0.00036 0.00252 0.00213 2.06213 A12 2.12037 -0.00004 -0.00001 -0.00049 -0.00052 2.11985 A13 2.10155 0.00075 -0.00037 -0.00013 -0.00051 2.10104 A14 2.11878 -0.00142 0.00014 0.00081 0.00083 2.11960 A15 2.00490 0.00062 -0.00134 -0.00073 -0.00203 2.00287 A16 1.95183 -0.00095 0.00242 -0.00474 -0.00222 1.94961 A17 1.86785 -0.00021 -0.00092 0.00217 0.00130 1.86915 A18 1.97444 0.00086 0.00017 0.00134 0.00126 1.97570 A19 1.83847 0.00002 -0.00125 -0.00350 -0.00477 1.83369 A20 1.92140 0.00060 -0.00260 0.00246 -0.00009 1.92131 A21 1.90344 -0.00040 0.00216 0.00206 0.00433 1.90777 A22 1.96686 0.00050 -0.00113 0.00081 -0.00051 1.96634 A23 1.94219 -0.00063 -0.00090 -0.00136 -0.00225 1.93994 A24 1.87641 0.00019 0.00168 0.00035 0.00209 1.87850 A25 1.92275 0.00038 -0.00165 0.00231 0.00069 1.92344 A26 1.90986 -0.00039 0.00260 0.00089 0.00354 1.91340 A27 1.84067 -0.00010 -0.00032 -0.00329 -0.00361 1.83705 A28 2.03393 -0.00077 -0.00023 0.00034 0.00029 2.03422 A29 1.88586 0.00014 -0.00116 0.00174 0.00062 1.88648 A30 1.88417 0.00066 0.00042 0.00036 0.00078 1.88496 A31 1.89589 0.00011 0.00205 -0.00047 0.00106 1.89695 A32 1.89988 0.00041 -0.00076 0.00027 -0.00031 1.89957 A33 1.85633 -0.00056 -0.00037 -0.00254 -0.00278 1.85355 A34 2.33955 0.00055 0.00197 0.00406 0.00608 2.34564 A35 1.90799 -0.00040 -0.00080 -0.00208 -0.00297 1.90503 A36 1.95112 -0.00011 -0.00145 -0.00215 -0.00354 1.94758 A37 2.33615 -0.00018 0.00123 0.00028 0.00159 2.33774 A38 1.91987 0.00105 0.00072 0.00015 0.00075 1.92062 A39 1.95406 -0.00049 -0.00142 -0.00339 -0.00478 1.94927 A40 2.05016 0.00163 0.00464 0.00505 0.00951 2.05967 A41 1.42139 -0.00106 -0.00105 0.00643 0.00512 1.42651 A42 1.55197 0.00152 -0.00374 -0.01753 -0.02112 1.53085 A43 1.86289 0.00040 0.00017 0.00090 0.00107 1.86396 A44 1.86944 -0.00035 0.00044 0.00135 0.00162 1.87106 D1 -0.11141 0.00005 0.01101 0.02146 0.03249 -0.07892 D2 -2.95225 0.00003 -0.00173 0.00190 0.00013 -2.95212 D3 -2.91712 -0.00025 0.01650 0.02651 0.04302 -2.87410 D4 0.52522 -0.00027 0.00375 0.00695 0.01067 0.53589 D5 2.84121 0.00001 0.01247 0.00678 0.01923 2.86045 D6 0.67138 -0.00038 0.01626 0.00416 0.02044 0.69181 D7 -1.33605 -0.00003 0.01614 0.00862 0.02474 -1.31130 D8 -0.62061 0.00044 0.00713 0.00284 0.00996 -0.61065 D9 -2.79045 0.00006 0.01092 0.00022 0.01116 -2.77929 D10 1.48531 0.00040 0.01080 0.00468 0.01547 1.50078 D11 -1.70635 -0.00345 0.00828 -0.02983 -0.02266 -1.72901 D12 -1.05782 -0.00253 -0.00361 -0.02719 -0.03027 -1.08809 D13 1.13488 -0.00232 0.02054 -0.01075 0.00893 1.14382 D14 1.78342 -0.00140 0.00866 -0.00811 0.00132 1.78473 D15 3.02397 0.00023 -0.00783 -0.00717 -0.01503 3.00895 D16 0.09938 0.00003 -0.00633 -0.01460 -0.02093 0.07844 D17 0.17178 -0.00141 -0.02107 -0.02584 -0.04672 0.12506 D18 -2.75282 -0.00161 -0.01958 -0.03327 -0.05263 -2.80545 D19 0.63215 0.00397 -0.02053 0.01795 -0.00208 0.63006 D20 -0.37347 -0.00072 -0.00441 0.00128 -0.00337 -0.37684 D21 -1.85646 0.00395 -0.00045 0.03049 0.02936 -1.82710 D22 0.01283 0.00418 0.00036 0.03384 0.03352 0.04635 D23 0.25101 0.00002 0.00258 -0.00156 0.00116 0.25216 D24 2.12030 0.00025 0.00339 0.00179 0.00532 2.12562 D25 2.91819 0.00026 0.00400 0.01326 0.01733 2.93552 D26 -0.60096 0.00024 -0.00143 0.01294 0.01158 -0.58937 D27 -0.00132 0.00014 0.00553 0.00566 0.01126 0.00994 D28 2.76271 0.00012 0.00009 0.00534 0.00552 2.76823 D29 2.63480 0.00034 0.01052 -0.00252 0.00799 2.64279 D30 -1.64349 -0.00026 0.00977 -0.00793 0.00188 -1.64161 D31 0.45331 -0.00038 0.01194 -0.00309 0.00891 0.46222 D32 -0.86483 0.00038 0.00553 -0.00273 0.00282 -0.86202 D33 1.14007 -0.00022 0.00477 -0.00813 -0.00330 1.13677 D34 -3.04632 -0.00034 0.00695 -0.00329 0.00373 -3.04259 D35 0.13167 0.00035 -0.01433 -0.00399 -0.01831 0.11336 D36 2.31216 0.00018 -0.01768 -0.00341 -0.02111 2.29105 D37 -1.95498 0.00005 -0.01748 -0.00556 -0.02304 -1.97802 D38 -2.06617 0.00049 -0.01561 -0.00068 -0.01625 -2.08243 D39 0.11431 0.00032 -0.01896 -0.00010 -0.01904 0.09527 D40 2.13035 0.00019 -0.01876 -0.00225 -0.02098 2.10938 D41 2.20803 0.00035 -0.01392 0.00099 -0.01292 2.19511 D42 -1.89467 0.00018 -0.01727 0.00157 -0.01571 -1.91039 D43 0.12137 0.00005 -0.01707 -0.00058 -0.01765 0.10373 D44 2.71254 0.00085 0.00913 0.00042 0.00959 2.72213 D45 0.57863 0.00113 0.00918 -0.00175 0.00770 0.58634 D46 -1.43577 0.00151 0.00892 0.00137 0.01059 -1.42518 D47 -2.63647 0.00064 -0.00527 0.00000 -0.00515 -2.64162 D48 2.14110 -0.00057 -0.00097 0.01671 0.01578 2.15689 D49 -0.41502 -0.00016 -0.00496 0.00129 -0.00366 -0.41868 D50 -1.92063 -0.00136 -0.00066 0.01799 0.01727 -1.90336 D51 1.62745 0.00009 -0.00501 0.00003 -0.00496 1.62248 D52 0.12184 -0.00112 -0.00071 0.01673 0.01597 0.13781 D53 -2.12376 0.00051 0.00397 -0.01076 -0.00680 -2.13056 D54 1.93644 0.00075 0.00448 -0.01161 -0.00748 1.92896 D55 -0.10336 0.00070 0.00265 -0.00985 -0.00709 -0.11045 D56 0.06639 0.00029 0.00585 0.00388 0.00975 0.07614 D57 -2.62764 -0.00080 0.00472 0.01336 0.01808 -2.60956 D58 2.72667 0.00030 0.00450 0.00239 0.00695 2.73362 D59 0.03264 -0.00078 0.00337 0.01187 0.01527 0.04791 D60 0.04580 0.00008 -0.00370 -0.00083 -0.00462 0.04118 D61 2.82088 0.00030 -0.00376 -0.00009 -0.00386 2.81702 D62 -1.50647 0.00181 0.00060 -0.01925 -0.01838 -1.52485 D63 -0.09751 0.00113 -0.00164 -0.01798 -0.01965 -0.11716 D64 1.97832 0.00099 -0.00088 -0.01278 -0.01344 1.96488 D65 -2.89590 0.00032 -0.00312 -0.01150 -0.01471 -2.91061 Item Value Threshold Converged? Maximum Force 0.005451 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.085291 0.001800 NO RMS Displacement 0.019214 0.001200 NO Predicted change in Energy=-4.230351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722162 1.784951 1.089316 2 1 0 -0.082753 1.290762 1.822605 3 6 0 -2.012918 2.113461 1.400437 4 1 0 -2.468029 1.834189 2.349493 5 6 0 -2.873976 2.540016 0.336950 6 1 0 -3.932550 2.686062 0.536989 7 6 0 -2.386949 2.505730 -0.941041 8 1 0 -3.058242 2.634892 -1.790751 9 6 0 -0.932573 2.780333 -1.237064 10 1 0 -0.593092 2.249852 -2.145211 11 1 0 -0.847845 3.861125 -1.485008 12 6 0 0.000596 2.454047 -0.053106 13 1 0 0.855410 1.842155 -0.397714 14 1 0 0.451069 3.392508 0.336985 15 6 0 -3.214253 -0.793459 0.721890 16 6 0 -2.180113 0.326396 -1.016230 17 6 0 -1.211399 -0.006686 -0.089957 18 1 0 -3.537390 -1.840058 0.651984 19 1 0 -2.176489 0.509053 -2.072902 20 1 0 -0.148130 -0.127288 -0.137069 21 1 0 -3.700488 -0.177419 1.499240 22 8 0 -1.778322 -0.778569 0.946512 23 8 0 -3.429408 -0.167353 -0.578304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091229 0.000000 3 C 1.367759 2.140233 0.000000 4 H 2.153722 2.502492 1.088956 0.000000 5 C 2.401350 3.399814 1.433309 2.171016 0.000000 6 H 3.379890 4.291924 2.181376 2.481064 1.087163 7 C 2.722754 3.797790 2.403392 3.359338 1.368076 8 H 3.804531 4.869965 3.398275 4.258062 2.137772 9 C 2.539115 3.507505 2.927162 4.014499 2.510840 10 H 3.270315 4.113862 3.821796 4.887794 3.383453 11 H 3.309598 4.258220 3.568966 4.629996 3.028212 12 C 1.508376 2.208727 2.506596 3.500116 2.902188 13 H 2.168702 2.472651 3.396213 4.311897 3.864591 14 H 2.127607 2.628568 2.972898 3.872942 3.432589 15 C 3.604680 3.919419 3.217735 3.179698 3.372837 16 C 2.947258 3.658949 3.010288 3.699247 2.685640 17 C 2.200000 2.571984 2.712698 3.304369 3.071173 18 H 4.610581 4.806964 4.302849 4.186307 4.441218 19 H 3.707103 4.491078 3.829486 4.625858 3.227799 20 H 2.343116 2.419806 3.295802 3.925852 3.843103 21 H 3.590175 3.917668 2.847066 2.507679 3.068957 22 O 2.776239 2.815071 2.936822 3.044759 3.547539 23 O 3.731170 4.369275 3.335262 3.674563 2.911365 6 7 8 9 10 6 H 0.000000 7 C 2.146153 0.000000 8 H 2.487047 1.090562 0.000000 9 C 3.486548 1.509386 2.201407 0.000000 10 H 4.305398 2.175643 2.520092 1.105164 0.000000 11 H 3.871001 2.121753 2.546170 1.112100 1.759821 12 C 3.983927 2.547836 3.522584 1.542408 2.184276 13 H 4.950799 3.353868 4.229144 2.186680 2.306105 14 H 4.444681 3.236367 4.173309 2.183312 2.925274 15 C 3.557697 3.786083 4.253386 4.670713 4.934825 16 C 3.324387 2.190419 2.588465 2.761690 2.737319 17 C 3.879255 2.901465 3.644375 3.026727 3.114215 18 H 4.544793 4.769394 5.120714 5.630417 5.763728 19 H 3.825526 2.304804 2.318683 2.721151 2.354306 20 H 4.763520 3.548445 4.339706 3.206181 3.143472 21 H 3.029737 3.857414 4.375570 4.888457 5.369318 22 O 4.100254 3.836653 4.558785 4.260174 4.487188 23 O 3.104675 2.892002 3.075771 3.918801 4.042618 11 12 13 14 15 11 H 0.000000 12 C 2.179464 0.000000 13 H 2.856488 1.106288 0.000000 14 H 2.286140 1.111668 1.762631 0.000000 15 C 5.668813 4.634886 4.976157 5.577191 0.000000 16 C 3.806442 3.195309 3.448839 4.260910 2.311835 17 C 4.127748 2.743263 2.790094 3.807965 2.299899 18 H 6.656116 5.608372 5.827285 6.586864 1.097576 19 H 3.653396 3.549968 3.711580 4.585404 3.253361 20 H 4.267784 2.586979 2.225699 3.601767 3.253107 21 H 5.775219 4.799209 5.332290 5.597378 1.104628 22 O 5.320229 3.822773 3.951162 4.768604 1.453470 23 O 4.869827 4.348850 4.736074 5.344948 1.459043 16 17 18 19 20 16 C 0.000000 17 C 1.381062 0.000000 18 H 3.052648 3.053190 0.000000 19 H 1.072349 2.264831 3.846477 0.000000 20 H 2.260023 1.071123 3.878566 2.875173 0.000000 21 H 2.982107 2.958084 1.873183 3.943858 3.911427 22 O 2.287955 1.411195 2.075531 3.306565 2.062968 23 O 1.412906 2.276810 2.079233 2.064256 3.311053 21 22 23 21 H 0.000000 22 O 2.088447 0.000000 23 O 2.095179 2.329106 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 -0.941365 -1.335698 -0.440048 2 1 0 -0.705881 -2.400663 -0.405762 3 6 0 -0.529901 -0.565412 -1.492722 4 1 0 0.100213 -0.961496 -2.287643 5 6 0 -0.656905 0.857462 -1.375790 6 1 0 -0.224106 1.494052 -2.143489 7 6 0 -1.093815 1.370825 -0.185328 8 1 0 -1.023210 2.440878 0.012980 9 6 0 -2.097050 0.634534 0.668863 10 1 0 -1.973110 0.871779 1.741124 11 1 0 -3.103381 1.024776 0.400956 12 6 0 -2.069704 -0.893123 0.457826 13 1 0 -2.030780 -1.412999 1.433576 14 1 0 -3.022237 -1.222428 -0.011264 15 6 0 2.418661 -0.036047 -0.318171 16 6 0 0.647470 0.709241 0.967135 17 6 0 0.617506 -0.671490 0.963074 18 1 0 3.457173 -0.038497 0.037019 19 1 0 0.303191 1.465115 1.645412 20 1 0 0.187765 -1.407544 1.611804 21 1 0 2.271045 -0.061366 -1.412598 22 8 0 1.737848 -1.177543 0.270097 23 8 0 1.761393 1.150873 0.218509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9565656 1.0764048 0.9872465 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9670418929 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003756 -0.000773 -0.001493 Ang= -0.47 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) = -0.716498917939E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9998 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 0.005803632 0.013409698 0.011384302 2 1 -0.000205677 -0.000091589 -0.000493505 3 6 -0.003266603 -0.001305571 -0.002549730 4 1 0.002243573 0.003001462 0.000196376 5 6 -0.000517829 -0.001270961 0.002870774 6 1 0.000454966 -0.000855487 0.000160238 7 6 -0.002256049 0.020253867 -0.000913622 8 1 -0.000072033 -0.000392747 -0.000162401 9 6 0.000692060 0.000211944 0.000356265 10 1 -0.000768735 -0.000480937 -0.000352487 11 1 0.000307444 -0.000046651 0.000276861 12 6 -0.000676448 0.000069080 -0.000271838 13 1 0.000021971 0.000198152 0.000205549 14 1 -0.000472020 0.000022889 -0.000149320 15 6 -0.000182828 0.002259475 -0.001065302 16 6 0.003945712 -0.019761238 0.001907915 17 6 -0.004970033 -0.014886364 -0.010474885 18 1 -0.000045117 0.000511648 0.000273019 19 1 0.000084151 0.000447619 0.000726568 20 1 0.000053779 -0.000341771 -0.000428749 21 1 0.001154501 -0.001787496 -0.003139373 22 8 -0.001297619 0.000806345 0.000192893 23 8 -0.000030798 0.000028633 0.001450450 ------------------------------------------------------------------- Cartesian Forces: Max 0.020253867 RMS 0.004813423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018633032 RMS 0.002298436 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 Update second derivatives using D2CorX and points 11 12 DE= -6.04D-04 DEPred=-4.23D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 3.9255D+00 7.0839D-01 Trust test= 1.43D+00 RLast= 2.36D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00671 0.00827 0.01569 0.01799 Eigenvalues --- 0.02013 0.02111 0.02390 0.02468 0.02839 Eigenvalues --- 0.03215 0.03384 0.03652 0.04065 0.04801 Eigenvalues --- 0.05452 0.05807 0.06010 0.07211 0.07706 Eigenvalues --- 0.09253 0.09380 0.09589 0.09671 0.10842 Eigenvalues --- 0.12337 0.14177 0.14413 0.14943 0.15083 Eigenvalues --- 0.15160 0.15651 0.16323 0.19902 0.20795 Eigenvalues --- 0.22144 0.23456 0.27878 0.30170 0.30658 Eigenvalues --- 0.31858 0.32304 0.32514 0.32814 0.32946 Eigenvalues --- 0.33763 0.34158 0.34587 0.35136 0.35160 Eigenvalues --- 0.35453 0.36146 0.37469 0.37655 0.41128 Eigenvalues --- 0.45537 0.46478 0.51245 0.56987 0.58219 Eigenvalues --- 0.764331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.67548716D-04 EMin= 2.55440260D-03 Quartic linear search produced a step of 0.99821. Iteration 1 RMS(Cart)= 0.03401590 RMS(Int)= 0.00066136 Iteration 2 RMS(Cart)= 0.00144438 RMS(Int)= 0.00025883 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00025883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025883 Iteration 1 RMS(Cart)= 0.00003055 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06212 -0.00041 0.00420 -0.00244 0.00175 2.06388 R2 2.58469 0.00011 0.00195 0.00002 0.00203 2.58672 R3 2.85042 0.00022 0.00343 -0.00086 0.00255 2.85297 R4 4.15740 0.01503 0.00000 0.00000 0.00000 4.15740 R5 2.05783 -0.00278 0.00492 -0.00778 -0.00289 2.05494 R6 2.70856 -0.00181 0.00560 -0.00820 -0.00262 2.70594 R7 4.73883 0.00010 0.11590 0.07341 0.18955 4.92837 R8 5.75376 0.00259 0.12764 0.05572 0.18342 5.93718 R9 2.05444 -0.00053 0.00027 -0.00102 -0.00075 2.05369 R10 2.58529 0.00074 -0.00034 0.00121 0.00088 2.58617 R11 2.06086 0.00012 0.00245 -0.00096 0.00149 2.06236 R12 2.85233 0.00005 0.00133 -0.00099 0.00032 2.85265 R13 4.13929 0.01863 0.00000 0.00000 0.00000 4.13929 R14 2.08846 0.00028 0.00455 -0.00032 0.00423 2.09269 R15 2.10156 -0.00008 -0.00068 -0.00036 -0.00104 2.10052 R16 2.91473 0.00052 0.00453 -0.00547 -0.00099 2.91374 R17 2.09058 -0.00016 0.00350 -0.00123 0.00226 2.09284 R18 2.10075 -0.00022 -0.00422 0.00014 -0.00408 2.09667 R19 2.07412 -0.00049 -0.00093 -0.00085 -0.00178 2.07234 R20 2.08744 -0.00348 0.00458 -0.00908 -0.00488 2.08256 R21 2.74666 -0.00111 0.00134 -0.00054 0.00012 2.74678 R22 2.75719 -0.00182 0.00167 -0.00636 -0.00465 2.75254 R23 2.60983 -0.00349 0.00081 -0.00359 -0.00271 2.60712 R24 2.02645 -0.00064 0.00070 -0.00171 -0.00101 2.02544 R25 2.67001 -0.00010 0.00536 -0.00238 0.00305 2.67306 R26 2.02413 0.00011 0.00065 0.00089 0.00155 2.02567 R27 2.66677 -0.00165 -0.00018 -0.00165 -0.00180 2.66497 A1 2.10468 0.00111 -0.00007 0.00300 0.00289 2.10757 A2 2.01426 0.00088 -0.00454 0.00175 -0.00276 2.01150 A3 2.11522 -0.00195 0.00182 -0.00549 -0.00376 2.11146 A4 2.13064 0.00193 0.00648 -0.00624 -0.00025 2.13038 A5 2.05967 0.00178 -0.00175 0.00376 0.00155 2.06122 A6 2.06225 -0.00356 0.00317 0.00414 0.00708 2.06933 A7 1.68668 -0.00022 -0.05034 -0.03740 -0.08749 1.59919 A8 1.29097 0.00241 -0.03044 -0.01470 -0.04654 1.24443 A9 0.74768 -0.00111 -0.01810 -0.01040 -0.02735 0.72033 A10 2.08106 -0.00059 -0.00044 -0.00317 -0.00352 2.07754 A11 2.06213 0.00035 0.00213 0.00076 0.00268 2.06481 A12 2.11985 0.00025 -0.00052 0.00163 0.00119 2.12105 A13 2.10104 0.00056 -0.00051 0.00239 0.00194 2.10298 A14 2.11960 -0.00115 0.00082 -0.00010 0.00051 2.12012 A15 2.00287 0.00065 -0.00202 0.00375 0.00178 2.00466 A16 1.94961 -0.00064 -0.00222 -0.00477 -0.00691 1.94269 A17 1.86915 0.00006 0.00129 0.00453 0.00590 1.87505 A18 1.97570 0.00033 0.00126 -0.00146 -0.00046 1.97524 A19 1.83369 0.00018 -0.00476 0.00283 -0.00196 1.83174 A20 1.92131 0.00053 -0.00009 0.00276 0.00274 1.92405 A21 1.90777 -0.00049 0.00432 -0.00357 0.00079 1.90856 A22 1.96634 0.00074 -0.00051 0.00512 0.00436 1.97070 A23 1.93994 -0.00049 -0.00224 0.00171 -0.00045 1.93950 A24 1.87850 0.00005 0.00209 -0.00309 -0.00095 1.87755 A25 1.92344 0.00016 0.00069 0.00126 0.00198 1.92542 A26 1.91340 -0.00066 0.00353 -0.00697 -0.00334 1.91005 A27 1.83705 0.00016 -0.00361 0.00139 -0.00225 1.83481 A28 2.03422 -0.00064 0.00029 -0.00191 -0.00137 2.03286 A29 1.88648 0.00010 0.00062 0.00056 0.00132 1.88780 A30 1.88496 0.00017 0.00078 0.00012 0.00092 1.88588 A31 1.89695 -0.00008 0.00106 0.00020 0.00071 1.89766 A32 1.89957 0.00046 -0.00031 -0.00144 -0.00167 1.89789 A33 1.85355 0.00005 -0.00277 0.00296 0.00023 1.85378 A34 2.34564 -0.00023 0.00607 -0.00384 0.00230 2.34794 A35 1.90503 0.00051 -0.00296 0.00371 0.00061 1.90563 A36 1.94758 -0.00022 -0.00353 -0.00210 -0.00555 1.94203 A37 2.33774 -0.00007 0.00159 -0.00004 0.00165 2.33939 A38 1.92062 0.00023 0.00075 -0.00168 -0.00109 1.91953 A39 1.94927 0.00010 -0.00477 0.00185 -0.00289 1.94638 A40 2.05967 0.00175 0.00950 0.00750 0.01661 2.07628 A41 1.42651 -0.00069 0.00511 0.00951 0.01426 1.44077 A42 1.53085 0.00164 -0.02108 -0.00235 -0.02343 1.50742 A43 1.86396 0.00002 0.00107 -0.00217 -0.00115 1.86281 A44 1.87106 -0.00067 0.00162 -0.00383 -0.00239 1.86867 D1 -0.07892 0.00012 0.03243 0.01628 0.04853 -0.03039 D2 -2.95212 -0.00001 0.00013 0.00847 0.00861 -2.94352 D3 -2.87410 -0.00020 0.04295 0.01850 0.06126 -2.81284 D4 0.53589 -0.00032 0.01065 0.01069 0.02133 0.55722 D5 2.86045 0.00017 0.01920 0.01124 0.03035 2.89080 D6 0.69181 -0.00021 0.02040 0.00441 0.02478 0.71660 D7 -1.31130 -0.00017 0.02470 0.00361 0.02824 -1.28306 D8 -0.61065 0.00054 0.00994 0.00946 0.01936 -0.59129 D9 -2.77929 0.00017 0.01114 0.00263 0.01379 -2.76549 D10 1.50078 0.00021 0.01544 0.00183 0.01725 1.51803 D11 -1.72901 -0.00235 -0.02262 -0.01378 -0.03732 -1.76633 D12 -1.08809 -0.00213 -0.03022 -0.01088 -0.04043 -1.12852 D13 1.14382 -0.00144 0.00892 -0.00602 0.00197 1.14578 D14 1.78473 -0.00122 0.00131 -0.00312 -0.00114 1.78359 D15 3.00895 -0.00003 -0.01500 -0.02631 -0.04135 2.96760 D16 0.07844 -0.00014 -0.02090 -0.02245 -0.04333 0.03511 D17 0.12506 -0.00097 -0.04663 -0.03217 -0.07873 0.04632 D18 -2.80545 -0.00108 -0.05253 -0.02831 -0.08072 -2.88616 D19 0.63006 0.00287 -0.00208 0.02400 0.02190 0.65196 D20 -0.37684 -0.00058 -0.00336 0.00680 0.00321 -0.37363 D21 -1.82710 0.00256 0.02931 0.02802 0.05729 -1.76981 D22 0.04635 0.00237 0.03346 0.02538 0.05850 0.10485 D23 0.25216 -0.00016 0.00116 -0.00688 -0.00548 0.24668 D24 2.12562 -0.00035 0.00531 -0.00952 -0.00427 2.12135 D25 2.93552 0.00000 0.01730 -0.00803 0.00924 2.94476 D26 -0.58937 0.00031 0.01156 0.01142 0.02295 -0.56643 D27 0.00994 -0.00001 0.01124 -0.00347 0.00780 0.01774 D28 2.76823 0.00031 0.00551 0.01598 0.02151 2.78974 D29 2.64279 0.00006 0.00798 0.00746 0.01541 2.65820 D30 -1.64161 -0.00002 0.00188 0.01098 0.01287 -1.62874 D31 0.46222 -0.00040 0.00889 0.00872 0.01761 0.47983 D32 -0.86202 0.00037 0.00281 0.02567 0.02845 -0.83356 D33 1.13677 0.00029 -0.00329 0.02919 0.02591 1.16268 D34 -3.04259 -0.00008 0.00372 0.02692 0.03065 -3.01194 D35 0.11336 0.00019 -0.01828 -0.01651 -0.03482 0.07854 D36 2.29105 0.00021 -0.02107 -0.00953 -0.03064 2.26041 D37 -1.97802 0.00011 -0.02300 -0.01115 -0.03416 -2.01218 D38 -2.08243 0.00038 -0.01622 -0.01126 -0.02747 -2.10990 D39 0.09527 0.00039 -0.01901 -0.00428 -0.02330 0.07197 D40 2.10938 0.00029 -0.02094 -0.00590 -0.02681 2.08257 D41 2.19511 0.00014 -0.01290 -0.01418 -0.02710 2.16801 D42 -1.91039 0.00016 -0.01569 -0.00719 -0.02292 -1.93331 D43 0.10373 0.00006 -0.01761 -0.00882 -0.02644 0.07729 D44 2.72213 0.00033 0.00958 -0.01272 -0.00321 2.71892 D45 0.58634 0.00073 0.00769 -0.01226 -0.00455 0.58178 D46 -1.42518 0.00047 0.01057 -0.01510 -0.00431 -1.42949 D47 -2.64162 0.00086 -0.00514 0.00989 0.00478 -2.63685 D48 2.15689 -0.00065 0.01575 0.00901 0.02486 2.18174 D49 -0.41868 0.00007 -0.00366 0.00802 0.00444 -0.41424 D50 -1.90336 -0.00145 0.01724 0.00714 0.02452 -1.87884 D51 1.62248 0.00059 -0.00495 0.00800 0.00296 1.62544 D52 0.13781 -0.00093 0.01594 0.00712 0.02304 0.16085 D53 -2.13056 0.00037 -0.00679 -0.01617 -0.02303 -2.15359 D54 1.92896 0.00075 -0.00747 -0.01289 -0.02083 1.90813 D55 -0.11045 0.00059 -0.00708 -0.01398 -0.02095 -0.13140 D56 0.07614 -0.00002 0.00973 -0.00517 0.00459 0.08073 D57 -2.60956 -0.00081 0.01804 -0.00590 0.01214 -2.59742 D58 2.73362 0.00015 0.00694 -0.01114 -0.00412 2.72950 D59 0.04791 -0.00064 0.01525 -0.01188 0.00344 0.05135 D60 0.04118 0.00003 -0.00461 0.01598 0.01125 0.05243 D61 2.81702 0.00011 -0.00385 0.01050 0.00665 2.82367 D62 -1.52485 0.00120 -0.01835 -0.00637 -0.02434 -1.54919 D63 -0.11716 0.00098 -0.01962 0.00306 -0.01660 -0.13375 D64 1.96488 0.00066 -0.01342 -0.00663 -0.01976 1.94512 D65 -2.91061 0.00044 -0.01469 0.00280 -0.01202 -2.92263 Item Value Threshold Converged? Maximum Force 0.003716 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.152010 0.001800 NO RMS Displacement 0.034831 0.001200 NO Predicted change in Energy=-4.807760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718269 1.787832 1.090646 2 1 0 -0.067666 1.307700 1.824808 3 6 0 -2.004038 2.129823 1.412435 4 1 0 -2.431430 1.914630 2.388924 5 6 0 -2.882277 2.524611 0.352605 6 1 0 -3.942384 2.640794 0.561735 7 6 0 -2.404350 2.499478 -0.929528 8 1 0 -3.083673 2.613211 -1.776070 9 6 0 -0.954629 2.787777 -1.236051 10 1 0 -0.628482 2.272174 -2.160238 11 1 0 -0.872522 3.871711 -1.468184 12 6 0 -0.007425 2.441856 -0.069624 13 1 0 0.831557 1.814384 -0.428669 14 1 0 0.466990 3.370740 0.308681 15 6 0 -3.228022 -0.784303 0.691641 16 6 0 -2.134091 0.327328 -1.011144 17 6 0 -1.195026 -0.023554 -0.063296 18 1 0 -3.576187 -1.821728 0.619961 19 1 0 -2.103684 0.514086 -2.066125 20 1 0 -0.131634 -0.157389 -0.081810 21 1 0 -3.714584 -0.154349 1.453821 22 8 0 -1.797034 -0.803165 0.945949 23 8 0 -3.401147 -0.158945 -0.612424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092156 0.000000 3 C 1.368835 2.143706 0.000000 4 H 2.153259 2.504789 1.087429 0.000000 5 C 2.402183 3.401513 1.431922 2.173001 0.000000 6 H 3.376716 4.287882 2.177606 2.479701 1.086766 7 C 2.725879 3.803524 2.404514 3.369704 1.368543 8 H 3.807158 4.875139 3.400859 4.273243 2.140016 9 C 2.543477 3.513715 2.923806 4.010457 2.511754 10 H 3.287993 4.138275 3.830981 4.906458 3.384922 11 H 3.303628 4.250382 3.551404 4.597569 3.028047 12 C 1.509726 2.208803 2.506058 3.492596 2.906872 13 H 2.170480 2.478607 3.395551 4.312304 3.861007 14 H 2.126478 2.615461 2.977269 3.853376 3.454773 15 C 3.615791 3.955805 3.241884 3.286269 3.344159 16 C 2.924918 3.643331 3.023183 3.764093 2.692145 17 C 2.200000 2.570625 2.733005 3.361344 3.084305 18 H 4.627977 4.853318 4.326018 4.289530 4.409496 19 H 3.675188 4.462572 3.836785 4.681495 3.240166 20 H 2.345778 2.405362 3.312099 3.960662 3.866248 21 H 3.589132 3.946546 2.853966 2.607982 3.013675 22 O 2.810327 2.866855 2.977059 3.141821 3.550198 23 O 3.726691 4.382150 3.360123 3.774672 2.898617 6 7 8 9 10 6 H 0.000000 7 C 2.146947 0.000000 8 H 2.490678 1.091352 0.000000 9 C 3.490031 1.509557 2.203388 0.000000 10 H 4.304295 2.172561 2.508356 1.107402 0.000000 11 H 3.880693 2.125952 2.562774 1.111549 1.759833 12 C 3.990250 2.547157 3.522020 1.541886 2.187504 13 H 4.945135 3.345341 4.216947 2.188566 2.310762 14 H 4.476543 3.246052 4.186556 2.178772 2.915899 15 C 3.501211 3.753644 4.201611 4.652319 4.922690 16 C 3.331065 2.190419 2.590768 2.737795 2.714719 17 C 3.877807 2.928910 3.667848 3.055606 3.160460 18 H 4.477901 4.737820 5.064802 5.618264 5.760079 19 H 3.848292 2.307387 2.334702 2.679369 2.296944 20 H 4.771351 3.597611 4.388767 3.268577 3.235661 21 H 2.942878 3.799981 4.299957 4.848594 5.336053 22 O 4.075659 3.846257 4.553729 4.285514 4.524558 23 O 3.083849 2.856811 3.023195 3.880403 3.999218 11 12 13 14 15 11 H 0.000000 12 C 2.179186 0.000000 13 H 2.866543 1.107485 0.000000 14 H 2.280901 1.109509 1.760352 0.000000 15 C 5.647273 4.621674 4.948581 5.573523 0.000000 16 C 3.789867 3.143310 3.368335 4.215438 2.309088 17 C 4.153410 2.736546 2.760173 3.797618 2.298204 18 H 6.639685 5.602655 5.809402 6.588316 1.096635 19 H 3.625871 3.478019 3.603842 4.517582 3.248881 20 H 4.324881 2.602239 2.221697 3.599796 3.252517 21 H 5.729275 4.775373 5.299724 5.587769 1.102045 22 O 5.342025 3.842428 3.956088 4.790971 1.453532 23 O 4.834508 4.310006 4.673711 5.316916 1.456581 16 17 18 19 20 16 C 0.000000 17 C 1.379629 0.000000 18 H 3.059181 3.061078 0.000000 19 H 1.071816 2.264076 3.852188 0.000000 20 H 2.260187 1.071941 3.889403 2.877041 0.000000 21 H 2.967494 2.943964 1.869393 3.928336 3.898166 22 O 2.285133 1.410242 2.075843 3.301784 2.060794 23 O 1.414521 2.277464 2.077079 2.061463 3.312290 21 22 23 21 H 0.000000 22 O 2.087078 0.000000 23 O 2.089888 2.327385 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 -0.949022 -1.337435 -0.439522 2 1 0 -0.729847 -2.406999 -0.411250 3 6 0 -0.558421 -0.570775 -1.504122 4 1 0 0.002159 -0.984863 -2.338857 5 6 0 -0.649354 0.852810 -1.379472 6 1 0 -0.195117 1.479176 -2.142620 7 6 0 -1.081503 1.373767 -0.190034 8 1 0 -0.992479 2.442688 0.011292 9 6 0 -2.088805 0.648023 0.668687 10 1 0 -1.965712 0.906053 1.738550 11 1 0 -3.096158 1.030353 0.395549 12 6 0 -2.055048 -0.882111 0.481704 13 1 0 -1.989609 -1.388284 1.464572 14 1 0 -3.016469 -1.221956 0.044456 15 6 0 2.408731 -0.000555 -0.329102 16 6 0 0.630911 0.672191 0.981872 17 6 0 0.635338 -0.707077 0.950604 18 1 0 3.454034 0.017681 0.001984 19 1 0 0.275047 1.407112 1.676163 20 1 0 0.227344 -1.468113 1.585759 21 1 0 2.238312 -0.008668 -1.417860 22 8 0 1.769718 -1.169621 0.252020 23 8 0 1.734224 1.157470 0.241552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9462143 1.0775428 0.9906615 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9465221856 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002409 -0.002344 -0.001085 Ang= -0.40 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) = -0.775432269432E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9998 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 0.006057511 0.013723238 0.010384985 2 1 -0.000763624 0.000360480 -0.000639904 3 6 -0.001924066 -0.000849887 -0.001735111 4 1 0.001324265 0.000969722 -0.000169482 5 6 0.000261487 -0.000962900 0.002127822 6 1 0.000241324 -0.000207322 -0.000021878 7 6 -0.002120217 0.018748873 -0.000726164 8 1 0.000202373 -0.000472530 0.000353601 9 6 0.000530438 -0.000104766 -0.000520528 10 1 -0.000500824 0.000117183 0.000486193 11 1 0.000024082 0.000079303 0.000413957 12 6 -0.000402358 -0.001271106 -0.000594843 13 1 -0.000507890 0.000422975 0.000190363 14 1 0.000017582 0.000878208 0.000465612 15 6 -0.000251264 0.001347374 -0.000633080 16 6 0.000557692 -0.019560355 0.000359828 17 6 -0.003288344 -0.013858050 -0.009634503 18 1 0.000079658 -0.000033784 0.000224996 19 1 0.000550538 0.000548431 0.000332652 20 1 -0.000187999 -0.000178278 -0.000358456 21 1 0.000643389 -0.001113966 -0.001850100 22 8 -0.001141397 0.001436924 0.001111093 23 8 0.000597646 -0.000019766 0.000432948 ------------------------------------------------------------------- Cartesian Forces: Max 0.019560355 RMS 0.004510445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017847970 RMS 0.002140317 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -5.89D-04 DEPred=-4.81D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 3.9255D+00 1.1007D+00 Trust test= 1.23D+00 RLast= 3.67D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00283 0.00634 0.00728 0.01578 0.01809 Eigenvalues --- 0.01997 0.02098 0.02294 0.02464 0.02776 Eigenvalues --- 0.03238 0.03384 0.03630 0.04008 0.04688 Eigenvalues --- 0.05445 0.05813 0.06039 0.07184 0.07648 Eigenvalues --- 0.09252 0.09404 0.09586 0.09703 0.10800 Eigenvalues --- 0.12342 0.14158 0.14572 0.14976 0.15054 Eigenvalues --- 0.15129 0.15659 0.16356 0.19899 0.20632 Eigenvalues --- 0.22299 0.23038 0.27875 0.30048 0.30621 Eigenvalues --- 0.31943 0.32448 0.32632 0.32821 0.33054 Eigenvalues --- 0.33474 0.34105 0.34162 0.35154 0.35161 Eigenvalues --- 0.35498 0.36186 0.37469 0.37646 0.41058 Eigenvalues --- 0.45399 0.46793 0.51471 0.56235 0.59638 Eigenvalues --- 0.772231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-7.88385675D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31119 -0.31119 Iteration 1 RMS(Cart)= 0.01943294 RMS(Int)= 0.00021941 Iteration 2 RMS(Cart)= 0.00036360 RMS(Int)= 0.00008034 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00008034 Iteration 1 RMS(Cart)= 0.00001843 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06388 -0.00104 0.00055 -0.00284 -0.00230 2.06158 R2 2.58672 0.00038 0.00063 0.00172 0.00237 2.58910 R3 2.85297 -0.00027 0.00079 -0.00041 0.00037 2.85334 R4 4.15740 0.01586 0.00000 0.00000 0.00000 4.15740 R5 2.05494 -0.00118 -0.00090 0.00046 -0.00044 2.05451 R6 2.70594 -0.00167 -0.00082 -0.00213 -0.00296 2.70298 R7 4.92837 0.00052 0.05899 0.00195 0.06099 4.98936 R8 5.93718 0.00062 0.05708 -0.03321 0.02377 5.96095 R9 2.05369 -0.00026 -0.00023 -0.00034 -0.00057 2.05312 R10 2.58617 0.00070 0.00027 0.00018 0.00047 2.58664 R11 2.06236 -0.00045 0.00046 -0.00134 -0.00087 2.06148 R12 2.85265 -0.00023 0.00010 -0.00065 -0.00056 2.85209 R13 4.13929 0.01785 0.00000 0.00000 0.00000 4.13929 R14 2.09269 -0.00061 0.00132 -0.00124 0.00007 2.09276 R15 2.10052 -0.00001 -0.00032 -0.00016 -0.00048 2.10004 R16 2.91374 -0.00007 -0.00031 0.00105 0.00073 2.91447 R17 2.09284 -0.00069 0.00070 -0.00183 -0.00113 2.09171 R18 2.09667 0.00090 -0.00127 0.00303 0.00176 2.09843 R19 2.07234 -0.00001 -0.00055 0.00032 -0.00024 2.07210 R20 2.08256 -0.00201 -0.00152 -0.00253 -0.00414 2.07842 R21 2.74678 -0.00059 0.00004 0.00085 0.00075 2.74753 R22 2.75254 -0.00113 -0.00145 -0.00127 -0.00271 2.74983 R23 2.60712 -0.00062 -0.00084 0.00062 -0.00018 2.60695 R24 2.02544 -0.00022 -0.00031 -0.00005 -0.00036 2.02508 R25 2.67306 -0.00122 0.00095 -0.00122 -0.00025 2.67281 R26 2.02567 -0.00016 0.00048 -0.00033 0.00015 2.02582 R27 2.66497 -0.00036 -0.00056 0.00200 0.00148 2.66645 A1 2.10757 0.00044 0.00090 0.00125 0.00211 2.10968 A2 2.01150 0.00058 -0.00086 0.00237 0.00151 2.01301 A3 2.11146 -0.00108 -0.00117 -0.00494 -0.00612 2.10534 A4 2.13038 -0.00033 -0.00008 -0.00046 -0.00072 2.12967 A5 2.06122 0.00093 0.00048 0.00275 0.00309 2.06431 A6 2.06933 -0.00043 0.00220 -0.00111 0.00104 2.07037 A7 1.59919 0.00171 -0.02723 -0.00704 -0.03440 1.56479 A8 1.24443 0.00241 -0.01448 0.00246 -0.01259 1.23184 A9 0.72033 -0.00065 -0.00851 0.00295 -0.00528 0.71505 A10 2.07754 -0.00016 -0.00110 -0.00013 -0.00119 2.07635 A11 2.06481 0.00012 0.00083 0.00007 0.00083 2.06564 A12 2.12105 0.00008 0.00037 -0.00038 0.00002 2.12107 A13 2.10298 0.00017 0.00060 0.00045 0.00105 2.10403 A14 2.12012 -0.00059 0.00016 -0.00060 -0.00051 2.11961 A15 2.00466 0.00042 0.00055 0.00190 0.00245 2.00711 A16 1.94269 -0.00016 -0.00215 -0.00344 -0.00557 1.93712 A17 1.87505 -0.00006 0.00184 -0.00004 0.00181 1.87687 A18 1.97524 0.00008 -0.00014 0.00007 -0.00013 1.97511 A19 1.83174 0.00019 -0.00061 0.00288 0.00227 1.83400 A20 1.92405 0.00015 0.00085 0.00225 0.00312 1.92717 A21 1.90856 -0.00021 0.00025 -0.00156 -0.00130 1.90726 A22 1.97070 0.00049 0.00136 0.00131 0.00259 1.97329 A23 1.93950 -0.00016 -0.00014 0.00108 0.00096 1.94046 A24 1.87755 -0.00020 -0.00029 -0.00317 -0.00344 1.87411 A25 1.92542 0.00000 0.00062 0.00050 0.00112 1.92653 A26 1.91005 -0.00035 -0.00104 -0.00128 -0.00229 1.90777 A27 1.83481 0.00019 -0.00070 0.00141 0.00070 1.83551 A28 2.03286 -0.00016 -0.00043 0.00024 -0.00008 2.03277 A29 1.88780 0.00006 0.00041 -0.00136 -0.00093 1.88686 A30 1.88588 -0.00024 0.00029 0.00186 0.00218 1.88806 A31 1.89766 -0.00056 0.00022 -0.00216 -0.00204 1.89562 A32 1.89789 0.00044 -0.00052 0.00010 -0.00048 1.89741 A33 1.85378 0.00052 0.00007 0.00149 0.00156 1.85534 A34 2.34794 -0.00069 0.00072 -0.00302 -0.00229 2.34565 A35 1.90563 0.00062 0.00019 0.00172 0.00186 1.90749 A36 1.94203 0.00017 -0.00173 0.00427 0.00257 1.94460 A37 2.33939 -0.00005 0.00051 -0.00145 -0.00091 2.33848 A38 1.91953 -0.00036 -0.00034 -0.00106 -0.00143 1.91811 A39 1.94638 0.00047 -0.00090 0.00248 0.00158 1.94796 A40 2.07628 0.00113 0.00517 -0.00238 0.00253 2.07881 A41 1.44077 0.00012 0.00444 0.01005 0.01438 1.45516 A42 1.50742 0.00106 -0.00729 0.00238 -0.00493 1.50250 A43 1.86281 -0.00030 -0.00036 -0.00149 -0.00189 1.86092 A44 1.86867 -0.00039 -0.00074 -0.00138 -0.00221 1.86646 D1 -0.03039 0.00066 0.01510 0.00238 0.01739 -0.01300 D2 -2.94352 -0.00017 0.00268 -0.00347 -0.00077 -2.94429 D3 -2.81284 0.00077 0.01906 0.00624 0.02520 -2.78763 D4 0.55722 -0.00007 0.00664 0.00040 0.00704 0.56426 D5 2.89080 0.00034 0.00944 -0.00286 0.00655 2.89735 D6 0.71660 0.00009 0.00771 -0.00536 0.00234 0.71893 D7 -1.28306 0.00007 0.00879 -0.00581 0.00295 -1.28011 D8 -0.59129 0.00023 0.00603 -0.00664 -0.00062 -0.59192 D9 -2.76549 -0.00001 0.00429 -0.00914 -0.00484 -2.77033 D10 1.51803 -0.00004 0.00537 -0.00959 -0.00422 1.51381 D11 -1.76633 -0.00158 -0.01161 -0.02178 -0.03349 -1.79981 D12 -1.12852 -0.00217 -0.01258 -0.01283 -0.02531 -1.15383 D13 1.14578 -0.00057 0.00061 -0.01543 -0.01501 1.13077 D14 1.78359 -0.00116 -0.00036 -0.00647 -0.00683 1.77676 D15 2.96760 0.00007 -0.01287 0.00022 -0.01266 2.95494 D16 0.03511 -0.00013 -0.01348 0.00255 -0.01092 0.02419 D17 0.04632 -0.00074 -0.02450 -0.00547 -0.02995 0.01637 D18 -2.88616 -0.00094 -0.02512 -0.00315 -0.02821 -2.91437 D19 0.65196 0.00098 0.00682 0.02590 0.03252 0.68449 D20 -0.37363 -0.00029 0.00100 0.01014 0.01118 -0.36246 D21 -1.76981 -0.00035 0.01783 0.01179 0.02971 -1.74010 D22 0.10485 -0.00084 0.01820 0.00883 0.02699 0.13184 D23 0.24668 -0.00016 -0.00171 -0.00690 -0.00851 0.23817 D24 2.12135 -0.00065 -0.00133 -0.00986 -0.01123 2.11011 D25 2.94476 -0.00004 0.00288 -0.00611 -0.00326 2.94150 D26 -0.56643 0.00004 0.00714 -0.00009 0.00701 -0.55942 D27 0.01774 -0.00022 0.00243 -0.00376 -0.00132 0.01641 D28 2.78974 -0.00014 0.00669 0.00226 0.00895 2.79868 D29 2.65820 0.00011 0.00480 -0.00622 -0.00142 2.65678 D30 -1.62874 0.00022 0.00400 -0.00461 -0.00059 -1.62934 D31 0.47983 -0.00003 0.00548 -0.00655 -0.00107 0.47876 D32 -0.83356 0.00016 0.00885 -0.00077 0.00808 -0.82549 D33 1.16268 0.00026 0.00806 0.00084 0.00890 1.17158 D34 -3.01194 0.00001 0.00954 -0.00110 0.00843 -3.00351 D35 0.07854 0.00003 -0.01084 0.00998 -0.00086 0.07768 D36 2.26041 0.00018 -0.00954 0.01277 0.00323 2.26364 D37 -2.01218 0.00021 -0.01063 0.01402 0.00339 -2.00879 D38 -2.10990 0.00006 -0.00855 0.01272 0.00418 -2.10572 D39 0.07197 0.00021 -0.00725 0.01551 0.00826 0.08023 D40 2.08257 0.00023 -0.00834 0.01676 0.00843 2.09099 D41 2.16801 -0.00013 -0.00843 0.00888 0.00045 2.16846 D42 -1.93331 0.00002 -0.00713 0.01168 0.00454 -1.92877 D43 0.07729 0.00004 -0.00823 0.01293 0.00470 0.08199 D44 2.71892 -0.00040 -0.00100 -0.02255 -0.02352 2.69540 D45 0.58178 0.00009 -0.00142 -0.01917 -0.02058 0.56121 D46 -1.42949 -0.00047 -0.00134 -0.01983 -0.02107 -1.45056 D47 -2.63685 0.00076 0.00149 0.01225 0.01373 -2.62312 D48 2.18174 -0.00045 0.00774 0.00631 0.01411 2.19586 D49 -0.41424 0.00022 0.00138 0.01018 0.01163 -0.40261 D50 -1.87884 -0.00099 0.00763 0.00424 0.01201 -1.86682 D51 1.62544 0.00074 0.00092 0.01000 0.01087 1.63631 D52 0.16085 -0.00047 0.00717 0.00407 0.01126 0.17210 D53 -2.15359 0.00013 -0.00717 -0.00763 -0.01483 -2.16842 D54 1.90813 0.00020 -0.00648 -0.00925 -0.01587 1.89226 D55 -0.13140 0.00035 -0.00652 -0.00756 -0.01407 -0.14547 D56 0.08073 -0.00038 0.00143 -0.01479 -0.01334 0.06738 D57 -2.59742 -0.00063 0.00378 -0.01536 -0.01158 -2.60900 D58 2.72950 0.00003 -0.00128 -0.00535 -0.00661 2.72289 D59 0.05135 -0.00022 0.00107 -0.00593 -0.00485 0.04650 D60 0.05243 -0.00011 0.00350 0.00830 0.01178 0.06421 D61 2.82367 -0.00010 0.00207 0.01332 0.01541 2.83907 D62 -1.54919 0.00000 -0.00757 -0.01025 -0.01771 -1.56690 D63 -0.13375 0.00049 -0.00516 0.00122 -0.00394 -0.13769 D64 1.94512 -0.00010 -0.00615 -0.00979 -0.01586 1.92927 D65 -2.92263 0.00040 -0.00374 0.00168 -0.00209 -2.92471 Item Value Threshold Converged? Maximum Force 0.001784 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.078732 0.001800 NO RMS Displacement 0.019650 0.001200 NO Predicted change in Energy=-1.195417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704884 1.786520 1.089127 2 1 0 -0.046683 1.315421 1.820554 3 6 0 -1.991061 2.126429 1.416781 4 1 0 -2.405408 1.931631 2.402869 5 6 0 -2.879703 2.510197 0.363714 6 1 0 -3.939528 2.611499 0.580306 7 6 0 -2.410499 2.491371 -0.922009 8 1 0 -3.096317 2.593906 -1.764137 9 6 0 -0.964744 2.788808 -1.236969 10 1 0 -0.646869 2.274184 -2.164624 11 1 0 -0.888475 3.873294 -1.467291 12 6 0 -0.008141 2.446171 -0.076751 13 1 0 0.834083 1.827418 -0.441446 14 1 0 0.459551 3.379647 0.301358 15 6 0 -3.244888 -0.772508 0.674084 16 6 0 -2.114549 0.322866 -1.011100 17 6 0 -1.193108 -0.032501 -0.047887 18 1 0 -3.604911 -1.806265 0.610338 19 1 0 -2.062021 0.515979 -2.063871 20 1 0 -0.130486 -0.174111 -0.050405 21 1 0 -3.732510 -0.128742 1.420723 22 8 0 -1.818224 -0.807155 0.952179 23 8 0 -3.390632 -0.159357 -0.637501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090940 0.000000 3 C 1.370090 2.145081 0.000000 4 H 2.153777 2.506469 1.087198 0.000000 5 C 2.404115 3.402334 1.430354 2.172060 0.000000 6 H 3.376746 4.286289 2.175203 2.477394 1.086463 7 C 2.729580 3.806854 2.403966 3.371669 1.368792 8 H 3.809454 4.876967 3.399760 4.275501 2.140486 9 C 2.546140 3.515985 2.921380 4.007329 2.511350 10 H 3.290604 4.142595 3.828204 4.906301 3.381382 11 H 3.305087 4.249853 3.547549 4.587949 3.029126 12 C 1.509920 2.209037 2.502967 3.487141 2.905852 13 H 2.170886 2.480834 3.394681 4.312226 3.860917 14 H 2.124745 2.612520 2.969886 3.836807 3.451152 15 C 3.629394 3.987776 3.244614 3.317497 3.317505 16 C 2.922394 3.644105 3.026994 3.785222 2.694437 17 C 2.200000 2.573374 2.728180 3.366555 3.078853 18 H 4.641928 4.885748 4.326771 4.315535 4.383902 19 H 3.660258 4.448534 3.835821 4.698271 3.246333 20 H 2.339346 2.392951 3.302553 3.953222 3.864608 21 H 3.597875 3.978793 2.849291 2.640255 2.967919 22 O 2.825850 2.897889 2.975171 3.154399 3.532400 23 O 3.739107 4.404430 3.376936 3.819260 2.896549 6 7 8 9 10 6 H 0.000000 7 C 2.146931 0.000000 8 H 2.491531 1.090889 0.000000 9 C 3.490454 1.509263 2.204427 0.000000 10 H 4.300003 2.168330 2.502481 1.107441 0.000000 11 H 3.885062 2.126876 2.568953 1.111294 1.761192 12 C 3.989343 2.547121 3.522205 1.542269 2.190152 13 H 4.944302 3.346504 4.217234 2.189271 2.315634 14 H 4.474344 3.243894 4.186628 2.178108 2.920150 15 C 3.455839 3.727818 4.159296 4.640490 4.908187 16 C 3.331810 2.190419 2.586224 2.730190 2.700434 17 C 3.863701 2.935313 3.669569 3.070155 3.178010 18 H 4.430520 4.716395 5.025764 5.612283 5.753302 19 H 3.861076 2.308129 2.340382 2.655849 2.259223 20 H 4.760905 3.614270 4.403970 3.298910 3.275778 21 H 2.873687 3.755142 4.238028 4.820368 5.305652 22 O 4.040472 3.839745 4.536420 4.295549 4.536648 23 O 3.076034 2.840416 2.989379 3.864708 3.972715 11 12 13 14 15 11 H 0.000000 12 C 2.178364 0.000000 13 H 2.864467 1.106887 0.000000 14 H 2.277933 1.110442 1.761092 0.000000 15 C 5.632197 4.626032 4.964074 5.576933 0.000000 16 C 3.783768 3.133430 3.358960 4.206239 2.305939 17 C 4.166862 2.747506 2.779153 3.807362 2.297532 18 H 6.629702 5.611778 5.832201 6.596136 1.096510 19 H 3.606200 3.448580 3.569251 4.489234 3.248965 20 H 4.354721 2.623269 2.255976 3.619541 3.253069 21 H 5.696090 4.769017 5.305470 5.579888 1.099854 22 O 5.350221 3.862541 3.989724 4.810523 1.453928 23 O 4.817843 4.306328 4.672679 5.313183 1.455147 16 17 18 19 20 16 C 0.000000 17 C 1.379536 0.000000 18 H 3.063240 3.065337 0.000000 19 H 1.071624 2.262749 3.863252 0.000000 20 H 2.259740 1.072018 3.895142 2.874212 0.000000 21 H 2.955589 2.935071 1.867375 3.917728 3.891124 22 O 2.284561 1.411024 2.075410 3.302525 2.062614 23 O 1.414391 2.278783 2.077336 2.062963 3.312620 21 22 23 21 H 0.000000 22 O 2.084291 0.000000 23 O 2.086649 2.327916 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 -0.964728 -1.347497 -0.408044 2 1 0 -0.764091 -2.418718 -0.359267 3 6 0 -0.567275 -0.606260 -1.489592 4 1 0 -0.032192 -1.048515 -2.326310 5 6 0 -0.633601 0.819436 -1.395226 6 1 0 -0.162279 1.420389 -2.167958 7 6 0 -1.063240 1.373800 -0.219776 8 1 0 -0.953916 2.444006 -0.038815 9 6 0 -2.081598 0.680285 0.651923 10 1 0 -1.953384 0.964452 1.714579 11 1 0 -3.084072 1.066936 0.368161 12 6 0 -2.065963 -0.854372 0.499683 13 1 0 -2.012863 -1.339792 1.493035 14 1 0 -3.030475 -1.189901 0.063544 15 6 0 2.402365 0.005182 -0.334214 16 6 0 0.628723 0.670685 0.980569 17 6 0 0.639633 -0.708570 0.954967 18 1 0 3.452056 0.026305 -0.017930 19 1 0 0.262042 1.404866 1.669700 20 1 0 0.237127 -1.468275 1.595327 21 1 0 2.217146 -0.005946 -1.418304 22 8 0 1.776160 -1.166968 0.255562 23 8 0 1.731217 1.160475 0.242250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9460375 1.0783697 0.9910173 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9883308767 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008302 -0.000114 0.002271 Ang= 0.99 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) = -0.791319333337E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9998 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 0.004306711 0.014596740 0.009583634 2 1 -0.000595714 0.000148610 -0.000378726 3 6 -0.000454231 -0.000448512 -0.000329957 4 1 0.001080363 0.000107560 -0.000270823 5 6 0.000125442 -0.000792454 0.001277508 6 1 0.000034172 0.000106501 -0.000069064 7 6 -0.002195305 0.017991716 -0.000183584 8 1 0.000117920 -0.000216940 0.000244952 9 6 0.000487838 -0.000070841 -0.000330125 10 1 0.000071199 0.000320687 0.000515699 11 1 -0.000005169 0.000110651 0.000282267 12 6 -0.000239443 -0.001383528 -0.000687324 13 1 -0.000482119 0.000251724 0.000048194 14 1 0.000017200 0.000564470 0.000294076 15 6 0.000023332 0.000276460 -0.000177479 16 6 0.000340317 -0.019076640 0.000023563 17 6 -0.002956214 -0.013775890 -0.009293041 18 1 0.000053686 -0.000083765 0.000033548 19 1 0.000433547 0.000187082 0.000158048 20 1 -0.000274429 -0.000238816 -0.000260337 21 1 -0.000025992 -0.000588057 -0.000923250 22 8 -0.000678163 0.002040644 0.000495161 23 8 0.000815052 -0.000027403 -0.000052940 ------------------------------------------------------------------- Cartesian Forces: Max 0.019076640 RMS 0.004368688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017719882 RMS 0.002116199 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -1.59D-04 DEPred=-1.20D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 3.9255D+00 4.1505D-01 Trust test= 1.33D+00 RLast= 1.38D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00271 0.00581 0.00750 0.01585 0.01801 Eigenvalues --- 0.01961 0.02033 0.02206 0.02467 0.02650 Eigenvalues --- 0.03229 0.03444 0.03612 0.03881 0.04652 Eigenvalues --- 0.05445 0.05807 0.05954 0.07074 0.07617 Eigenvalues --- 0.09269 0.09426 0.09594 0.09727 0.10715 Eigenvalues --- 0.12470 0.14179 0.14335 0.14964 0.15063 Eigenvalues --- 0.15078 0.15649 0.16786 0.19951 0.20380 Eigenvalues --- 0.21948 0.23412 0.27883 0.29909 0.30544 Eigenvalues --- 0.31876 0.32500 0.32686 0.32857 0.32894 Eigenvalues --- 0.33653 0.34075 0.34535 0.35159 0.35216 Eigenvalues --- 0.35455 0.36257 0.37495 0.37633 0.41063 Eigenvalues --- 0.44731 0.46645 0.51484 0.55956 0.62641 Eigenvalues --- 0.783231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-5.27978894D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38349 -0.33575 -0.04774 Iteration 1 RMS(Cart)= 0.01389395 RMS(Int)= 0.00012614 Iteration 2 RMS(Cart)= 0.00019486 RMS(Int)= 0.00005515 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005515 Iteration 1 RMS(Cart)= 0.00001341 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06158 -0.00068 -0.00080 -0.00168 -0.00248 2.05910 R2 2.58910 -0.00064 0.00101 -0.00028 0.00075 2.58984 R3 2.85334 -0.00037 0.00026 -0.00031 -0.00006 2.85328 R4 4.15740 0.01588 0.00000 0.00000 0.00000 4.15740 R5 2.05451 -0.00110 -0.00031 -0.00166 -0.00196 2.05254 R6 2.70298 -0.00081 -0.00126 -0.00037 -0.00164 2.70133 R7 4.98936 0.00058 0.03244 0.01358 0.04604 5.03540 R8 5.96095 0.00056 0.01787 -0.01435 0.00341 5.96436 R9 2.05312 -0.00004 -0.00026 0.00003 -0.00023 2.05289 R10 2.58664 0.00078 0.00022 0.00147 0.00170 2.58834 R11 2.06148 -0.00028 -0.00026 -0.00057 -0.00083 2.06065 R12 2.85209 0.00010 -0.00020 0.00081 0.00061 2.85270 R13 4.13929 0.01772 0.00000 0.00000 0.00000 4.13929 R14 2.09276 -0.00056 0.00023 -0.00095 -0.00072 2.09204 R15 2.10004 0.00005 -0.00023 0.00015 -0.00008 2.09996 R16 2.91447 -0.00062 0.00023 -0.00055 -0.00034 2.91413 R17 2.09171 -0.00052 -0.00033 -0.00125 -0.00158 2.09013 R18 2.09843 0.00058 0.00048 0.00155 0.00203 2.10046 R19 2.07210 0.00006 -0.00018 0.00022 0.00004 2.07215 R20 2.07842 -0.00080 -0.00182 -0.00192 -0.00377 2.07465 R21 2.74753 -0.00032 0.00029 0.00027 0.00057 2.74809 R22 2.74983 -0.00070 -0.00126 -0.00127 -0.00253 2.74730 R23 2.60695 -0.00008 -0.00020 -0.00038 -0.00056 2.60638 R24 2.02508 -0.00010 -0.00019 -0.00018 -0.00037 2.02471 R25 2.67281 -0.00137 0.00005 -0.00216 -0.00212 2.67069 R26 2.02582 -0.00024 0.00013 -0.00056 -0.00043 2.02539 R27 2.66645 -0.00025 0.00048 0.00022 0.00075 2.66720 A1 2.10968 -0.00007 0.00095 0.00058 0.00151 2.11119 A2 2.01301 0.00017 0.00045 0.00179 0.00224 2.01525 A3 2.10534 -0.00012 -0.00252 0.00015 -0.00238 2.10296 A4 2.12967 -0.00121 -0.00029 -0.00236 -0.00273 2.12694 A5 2.06431 0.00038 0.00126 0.00091 0.00210 2.06641 A6 2.07037 0.00096 0.00074 0.00106 0.00180 2.07217 A7 1.56479 0.00220 -0.01737 -0.00936 -0.02691 1.53788 A8 1.23184 0.00225 -0.00705 -0.00380 -0.01116 1.22068 A9 0.71505 -0.00040 -0.00333 0.00090 -0.00238 0.71267 A10 2.07635 0.00014 -0.00062 0.00071 0.00011 2.07645 A11 2.06564 -0.00015 0.00045 0.00074 0.00113 2.06677 A12 2.12107 0.00006 0.00007 -0.00023 -0.00015 2.12092 A13 2.10403 0.00003 0.00050 -0.00012 0.00038 2.10441 A14 2.11961 -0.00022 -0.00017 -0.00125 -0.00146 2.11815 A15 2.00711 0.00020 0.00103 0.00132 0.00234 2.00945 A16 1.93712 0.00021 -0.00247 0.00043 -0.00202 1.93509 A17 1.87687 0.00009 0.00098 0.00008 0.00108 1.87794 A18 1.97511 -0.00017 -0.00007 0.00001 -0.00010 1.97500 A19 1.83400 0.00007 0.00078 0.00142 0.00220 1.83620 A20 1.92717 -0.00010 0.00133 -0.00045 0.00089 1.92806 A21 1.90726 -0.00007 -0.00046 -0.00142 -0.00188 1.90538 A22 1.97329 0.00036 0.00120 0.00208 0.00322 1.97651 A23 1.94046 0.00006 0.00035 0.00149 0.00184 1.94230 A24 1.87411 -0.00029 -0.00136 -0.00296 -0.00431 1.86980 A25 1.92653 -0.00010 0.00052 0.00041 0.00093 1.92746 A26 1.90777 -0.00023 -0.00104 -0.00252 -0.00353 1.90424 A27 1.83551 0.00017 0.00016 0.00123 0.00139 1.83690 A28 2.03277 -0.00016 -0.00010 0.00022 0.00021 2.03299 A29 1.88686 0.00024 -0.00030 -0.00017 -0.00048 1.88638 A30 1.88806 -0.00046 0.00088 0.00037 0.00127 1.88933 A31 1.89562 -0.00051 -0.00075 -0.00048 -0.00125 1.89437 A32 1.89741 0.00071 -0.00026 -0.00035 -0.00072 1.89669 A33 1.85534 0.00022 0.00061 0.00044 0.00108 1.85642 A34 2.34565 -0.00063 -0.00077 -0.00399 -0.00474 2.34091 A35 1.90749 0.00061 0.00074 0.00222 0.00292 1.91040 A36 1.94460 0.00003 0.00072 0.00181 0.00256 1.94716 A37 2.33848 0.00008 -0.00027 -0.00043 -0.00070 2.33778 A38 1.91811 -0.00055 -0.00060 -0.00156 -0.00215 1.91596 A39 1.94796 0.00043 0.00047 0.00206 0.00251 1.95047 A40 2.07881 0.00082 0.00176 -0.00202 -0.00050 2.07831 A41 1.45516 0.00029 0.00620 0.00829 0.01444 1.46959 A42 1.50250 0.00134 -0.00301 0.00971 0.00673 1.50923 A43 1.86092 -0.00005 -0.00078 0.00062 -0.00026 1.86066 A44 1.86646 -0.00016 -0.00096 -0.00082 -0.00184 1.86462 D1 -0.01300 0.00070 0.00899 0.00672 0.01565 0.00265 D2 -2.94429 -0.00012 0.00012 0.00874 0.00887 -2.93542 D3 -2.78763 0.00074 0.01259 -0.00172 0.01081 -2.77683 D4 0.56426 -0.00009 0.00372 0.00030 0.00403 0.56829 D5 2.89735 0.00028 0.00396 0.00266 0.00661 2.90395 D6 0.71893 0.00009 0.00208 -0.00066 0.00141 0.72034 D7 -1.28011 0.00002 0.00248 -0.00122 0.00125 -1.27887 D8 -0.59192 0.00020 0.00068 0.01044 0.01111 -0.58080 D9 -2.77033 0.00001 -0.00120 0.00712 0.00592 -2.76441 D10 1.51381 -0.00006 -0.00080 0.00656 0.00575 1.51956 D11 -1.79981 -0.00078 -0.01462 -0.00635 -0.02092 -1.82074 D12 -1.15383 -0.00148 -0.01164 -0.00165 -0.01330 -1.16713 D13 1.13077 -0.00003 -0.00566 -0.00840 -0.01409 1.11668 D14 1.77676 -0.00073 -0.00268 -0.00370 -0.00647 1.77028 D15 2.95494 0.00015 -0.00683 -0.00137 -0.00822 2.94672 D16 0.02419 -0.00010 -0.00626 -0.00767 -0.01391 0.01028 D17 0.01637 -0.00038 -0.01524 0.00100 -0.01422 0.00215 D18 -2.91437 -0.00063 -0.01467 -0.00530 -0.01992 -2.93429 D19 0.68449 0.00059 0.01352 0.01530 0.02861 0.71310 D20 -0.36246 0.00003 0.00444 0.00861 0.01315 -0.34931 D21 -1.74010 -0.00127 0.01413 0.00620 0.02039 -1.71972 D22 0.13184 -0.00154 0.01314 0.00455 0.01775 0.14959 D23 0.23817 -0.00021 -0.00353 -0.00572 -0.00920 0.22897 D24 2.11011 -0.00048 -0.00451 -0.00738 -0.01183 2.09828 D25 2.94150 0.00006 -0.00081 0.00391 0.00308 2.94458 D26 -0.55942 0.00010 0.00378 0.00398 0.00774 -0.55168 D27 0.01641 -0.00021 -0.00014 -0.00267 -0.00280 0.01361 D28 2.79868 -0.00017 0.00446 -0.00260 0.00185 2.80053 D29 2.65678 -0.00007 0.00019 0.00666 0.00685 2.66363 D30 -1.62934 0.00016 0.00039 0.00863 0.00902 -1.62032 D31 0.47876 0.00003 0.00043 0.00691 0.00734 0.48610 D32 -0.82549 -0.00006 0.00446 0.00649 0.01094 -0.81455 D33 1.17158 0.00018 0.00465 0.00846 0.01310 1.18469 D34 -3.00351 0.00004 0.00470 0.00673 0.01142 -2.99208 D35 0.07768 -0.00022 -0.00199 -0.01305 -0.01505 0.06263 D36 2.26364 0.00005 -0.00022 -0.00919 -0.00942 2.25422 D37 -2.00879 0.00007 -0.00033 -0.00892 -0.00925 -2.01804 D38 -2.10572 -0.00029 0.00029 -0.01328 -0.01299 -2.11871 D39 0.08023 -0.00001 0.00206 -0.00941 -0.00736 0.07287 D40 2.09099 0.00000 0.00195 -0.00915 -0.00719 2.08380 D41 2.16846 -0.00027 -0.00112 -0.01393 -0.01506 2.15341 D42 -1.92877 0.00000 0.00065 -0.01006 -0.00942 -1.93820 D43 0.08199 0.00002 0.00054 -0.00980 -0.00926 0.07273 D44 2.69540 -0.00053 -0.00917 -0.01575 -0.02486 2.67055 D45 0.56121 -0.00032 -0.00811 -0.01530 -0.02338 0.53783 D46 -1.45056 -0.00069 -0.00829 -0.01538 -0.02360 -1.47416 D47 -2.62312 0.00080 0.00549 0.00827 0.01379 -2.60933 D48 2.19586 -0.00071 0.00660 -0.00447 0.00218 2.19803 D49 -0.40261 0.00042 0.00467 0.00811 0.01290 -0.38971 D50 -1.86682 -0.00110 0.00578 -0.00462 0.00129 -1.86553 D51 1.63631 0.00110 0.00431 0.00770 0.01200 1.64832 D52 0.17210 -0.00041 0.00542 -0.00503 0.00039 0.17249 D53 -2.16842 0.00019 -0.00679 -0.00130 -0.00811 -2.17653 D54 1.89226 0.00022 -0.00708 -0.00160 -0.00875 1.88351 D55 -0.14547 0.00035 -0.00640 -0.00110 -0.00750 -0.15297 D56 0.06738 -0.00032 -0.00490 -0.01122 -0.01610 0.05129 D57 -2.60900 -0.00028 -0.00386 -0.01186 -0.01571 -2.62471 D58 2.72289 -0.00017 -0.00273 -0.01012 -0.01285 2.71004 D59 0.04650 -0.00013 -0.00169 -0.01076 -0.01246 0.03404 D60 0.06421 -0.00016 0.00505 0.00719 0.01226 0.07647 D61 2.83907 -0.00029 0.00623 0.00622 0.01247 2.85154 D62 -1.56690 -0.00035 -0.00795 -0.00179 -0.00970 -1.57660 D63 -0.13769 0.00038 -0.00230 0.00986 0.00755 -0.13014 D64 1.92927 -0.00028 -0.00702 -0.00181 -0.00879 1.92047 D65 -2.92471 0.00045 -0.00137 0.00985 0.00846 -2.91625 Item Value Threshold Converged? Maximum Force 0.001273 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.058128 0.001800 NO RMS Displacement 0.014016 0.001200 NO Predicted change in Energy=-7.040679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699585 1.786775 1.091692 2 1 0 -0.039163 1.317907 1.820592 3 6 0 -1.985056 2.128301 1.422076 4 1 0 -2.389213 1.948416 2.414063 5 6 0 -2.881218 2.499108 0.371925 6 1 0 -3.940665 2.593207 0.592969 7 6 0 -2.417167 2.484048 -0.916672 8 1 0 -3.106982 2.579729 -1.755766 9 6 0 -0.973552 2.789359 -1.235431 10 1 0 -0.659935 2.282653 -2.168422 11 1 0 -0.900631 3.876193 -1.455317 12 6 0 -0.010923 2.440293 -0.082371 13 1 0 0.826514 1.819959 -0.452825 14 1 0 0.460808 3.374105 0.293039 15 6 0 -3.251495 -0.760153 0.662180 16 6 0 -2.099719 0.318946 -1.014106 17 6 0 -1.187878 -0.034580 -0.041548 18 1 0 -3.613946 -1.793630 0.607986 19 1 0 -2.031261 0.513162 -2.065559 20 1 0 -0.126563 -0.183966 -0.036105 21 1 0 -3.744530 -0.106163 1.393278 22 8 0 -1.828438 -0.795931 0.959519 23 8 0 -3.379410 -0.163035 -0.657154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089628 0.000000 3 C 1.370485 2.145240 0.000000 4 H 2.151660 2.504494 1.086159 0.000000 5 C 2.405205 3.401639 1.429484 2.171557 0.000000 6 H 3.376930 4.284293 2.174388 2.477729 1.086343 7 C 2.733095 3.808858 2.404791 3.373645 1.369690 8 H 3.812133 4.877914 3.400174 4.277993 2.141153 9 C 2.548673 3.518170 2.919329 4.003759 2.511380 10 H 3.297849 4.150701 3.830332 4.909306 3.381466 11 H 3.300507 4.244824 3.537018 4.572123 3.026203 12 C 1.509889 2.209483 2.501580 3.482872 2.906620 13 H 2.171545 2.483923 3.393413 4.310040 3.858592 14 H 2.122257 2.609854 2.967996 3.828048 3.455573 15 C 3.630919 3.997415 3.244145 3.339008 3.293043 16 C 2.923916 3.644081 3.036758 3.806747 2.699061 17 C 2.200000 2.572224 2.730521 3.377205 3.075376 18 H 4.641851 4.891948 4.324069 4.331836 4.361217 19 H 3.655637 4.440522 3.843749 4.717531 3.256952 20 H 2.341816 2.389683 3.305582 3.958531 3.866976 21 H 3.598036 3.992533 2.844189 2.664617 2.928465 22 O 2.821729 2.900218 2.964730 3.156202 3.508689 23 O 3.747224 4.414710 3.393766 3.856306 2.897275 6 7 8 9 10 6 H 0.000000 7 C 2.147552 0.000000 8 H 2.492341 1.090449 0.000000 9 C 3.490742 1.509585 2.205951 0.000000 10 H 4.299408 2.166864 2.499316 1.107059 0.000000 11 H 3.883727 2.127931 2.576641 1.111250 1.762335 12 C 3.990281 2.547152 3.522113 1.542092 2.190360 13 H 4.941416 3.343297 4.212754 2.189165 2.316655 14 H 4.480259 3.246282 4.190199 2.176129 2.916526 15 C 3.424145 3.703204 4.125792 4.624823 4.897668 16 C 3.338269 2.190419 2.583753 2.724000 2.694729 17 C 3.858201 2.936065 3.668258 3.073422 3.189339 18 H 4.399013 4.696317 4.997059 5.601219 5.748974 19 H 3.878168 2.313710 2.350286 2.643659 2.241029 20 H 4.759811 3.624992 4.413405 3.316087 3.303856 21 H 2.822333 3.715771 4.187715 4.792961 5.282695 22 O 4.010252 3.824259 4.516916 4.289865 4.541706 23 O 3.078098 2.828482 2.967140 3.852167 3.957381 11 12 13 14 15 11 H 0.000000 12 C 2.176780 0.000000 13 H 2.866377 1.106052 0.000000 14 H 2.272083 1.111516 1.762221 0.000000 15 C 5.613026 4.615032 4.952814 5.568622 0.000000 16 C 3.779747 3.119505 3.336302 4.195107 2.302385 17 C 4.168381 2.740783 2.768797 3.801217 2.297869 18 H 6.615603 5.602185 5.822459 6.588498 1.096532 19 H 3.600097 3.424709 3.532068 4.467481 3.248209 20 H 4.370153 2.627213 2.257814 3.621217 3.253428 21 H 5.662280 4.754135 5.292682 5.568452 1.097857 22 O 5.340506 3.855133 3.985771 4.803545 1.454229 23 O 4.805911 4.295859 4.654440 5.306742 1.453807 16 17 18 19 20 16 C 0.000000 17 C 1.379239 0.000000 18 H 3.063828 3.066261 0.000000 19 H 1.071429 2.260074 3.869629 0.000000 20 H 2.258927 1.071791 3.894575 2.869241 0.000000 21 H 2.946458 2.932630 1.865819 3.909272 3.890871 22 O 2.282923 1.411421 2.075336 3.302417 2.064497 23 O 1.413269 2.279974 2.077119 2.063578 3.311670 21 22 23 21 H 0.000000 22 O 2.082147 0.000000 23 O 2.083463 2.328026 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 -0.973559 -1.354719 -0.385495 2 1 0 -0.781094 -2.425089 -0.318009 3 6 0 -0.575159 -0.634410 -1.481243 4 1 0 -0.059715 -1.099353 -2.316639 5 6 0 -0.619736 0.792584 -1.409658 6 1 0 -0.139814 1.373936 -2.191865 7 6 0 -1.046835 1.373791 -0.245254 8 1 0 -0.924207 2.445036 -0.082543 9 6 0 -2.073697 0.704813 0.636148 10 1 0 -1.948663 1.013744 1.691850 11 1 0 -3.073357 1.087030 0.337038 12 6 0 -2.063762 -0.832821 0.519406 13 1 0 -2.009060 -1.295912 1.522354 14 1 0 -3.032932 -1.171600 0.093489 15 6 0 2.392839 0.004947 -0.338136 16 6 0 0.628262 0.674361 0.980625 17 6 0 0.637665 -0.704748 0.964132 18 1 0 3.445454 0.021394 -0.031357 19 1 0 0.256964 1.409650 1.665787 20 1 0 0.240984 -1.459079 1.614028 21 1 0 2.197895 -0.005405 -1.418498 22 8 0 1.767870 -1.166171 0.255729 23 8 0 1.731059 1.161529 0.243173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9420323 1.0822614 0.9949882 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1700397796 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007191 -0.000143 0.002019 Ang= 0.86 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) = -0.799942682721E-02 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9998 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 0.003440482 0.014660400 0.008129481 2 1 -0.000219227 0.000166241 0.000048108 3 6 0.000220525 -0.000608453 -0.000007602 4 1 0.000584471 -0.000338172 0.000121154 5 6 0.000429598 -0.000095614 0.000044296 6 1 -0.000012707 0.000120240 -0.000106479 7 6 -0.002156295 0.017461267 0.000852275 8 1 0.000111886 -0.000163743 0.000152856 9 6 0.000008394 -0.000006444 -0.000131143 10 1 0.000296917 0.000395121 0.000334752 11 1 -0.000127463 0.000082422 0.000115870 12 6 0.000138055 -0.000352151 -0.000118662 13 1 -0.000274527 0.000062977 -0.000018203 14 1 0.000178409 0.000240691 0.000095894 15 6 0.000236640 -0.000669329 0.000192794 16 6 0.000799113 -0.018373213 -0.000801071 17 6 -0.003408572 -0.013974444 -0.008416439 18 1 0.000023697 -0.000104567 -0.000075882 19 1 0.000219954 0.000118373 -0.000079726 20 1 -0.000236273 -0.000167193 -0.000070178 21 1 -0.000544918 -0.000122540 -0.000055884 22 8 -0.000269002 0.001639810 0.000226060 23 8 0.000560843 0.000028319 -0.000432270 ------------------------------------------------------------------- Cartesian Forces: Max 0.018373213 RMS 0.004215333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017841245 RMS 0.002146113 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -8.62D-05 DEPred=-7.04D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 3.9255D+00 3.4761D-01 Trust test= 1.22D+00 RLast= 1.16D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00313 0.00457 0.00748 0.01544 0.01669 Eigenvalues --- 0.01839 0.02084 0.02179 0.02463 0.02529 Eigenvalues --- 0.03176 0.03347 0.03688 0.03883 0.04616 Eigenvalues --- 0.05449 0.05798 0.05903 0.06999 0.07603 Eigenvalues --- 0.09288 0.09438 0.09602 0.09749 0.10667 Eigenvalues --- 0.12453 0.14043 0.14185 0.15076 0.15085 Eigenvalues --- 0.15123 0.15719 0.17007 0.19973 0.20739 Eigenvalues --- 0.22372 0.23433 0.27887 0.30037 0.30644 Eigenvalues --- 0.31784 0.32444 0.32590 0.32811 0.32899 Eigenvalues --- 0.33809 0.34164 0.34808 0.35157 0.35227 Eigenvalues --- 0.35346 0.36837 0.37498 0.37754 0.41024 Eigenvalues --- 0.44950 0.46151 0.51622 0.56371 0.63630 Eigenvalues --- 0.819621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-4.77722358D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45282 -0.07144 -0.71539 0.33400 Iteration 1 RMS(Cart)= 0.00846922 RMS(Int)= 0.00013912 Iteration 2 RMS(Cart)= 0.00007922 RMS(Int)= 0.00012031 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012031 Iteration 1 RMS(Cart)= 0.00001336 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05910 -0.00017 -0.00258 0.00057 -0.00201 2.05709 R2 2.58984 -0.00042 0.00056 -0.00106 -0.00051 2.58933 R3 2.85328 -0.00021 -0.00074 -0.00031 -0.00104 2.85224 R4 4.15740 0.01618 0.00000 0.00000 0.00000 4.15740 R5 2.05254 0.00030 -0.00009 0.00051 0.00044 2.05298 R6 2.70133 -0.00038 -0.00100 -0.00056 -0.00155 2.69978 R7 5.03540 0.00065 -0.01920 0.01460 -0.00462 5.03078 R8 5.96436 0.00021 -0.05065 -0.00901 -0.05979 5.90457 R9 2.05289 0.00000 -0.00007 -0.00011 -0.00018 2.05271 R10 2.58834 0.00017 0.00065 -0.00021 0.00044 2.58878 R11 2.06065 -0.00020 -0.00121 0.00015 -0.00106 2.05959 R12 2.85270 -0.00006 -0.00004 -0.00010 -0.00014 2.85256 R13 4.13929 0.01784 0.00000 0.00000 0.00000 4.13929 R14 2.09204 -0.00038 -0.00171 0.00010 -0.00161 2.09042 R15 2.09996 0.00005 0.00013 0.00001 0.00014 2.10010 R16 2.91413 -0.00065 0.00045 -0.00148 -0.00101 2.91312 R17 2.09013 -0.00024 -0.00190 0.00006 -0.00184 2.08830 R18 2.10046 0.00031 0.00295 -0.00053 0.00242 2.10288 R19 2.07215 0.00009 0.00052 -0.00025 0.00027 2.07242 R20 2.07465 0.00007 -0.00166 0.00102 -0.00046 2.07419 R21 2.74809 -0.00017 0.00050 -0.00021 0.00060 2.74869 R22 2.74730 -0.00005 -0.00063 0.00026 -0.00039 2.74690 R23 2.60638 0.00072 0.00058 -0.00027 0.00028 2.60667 R24 2.02471 0.00011 0.00003 0.00002 0.00005 2.02476 R25 2.67069 -0.00100 -0.00207 -0.00081 -0.00294 2.66775 R26 2.02539 -0.00021 -0.00065 -0.00048 -0.00113 2.02426 R27 2.66720 -0.00045 0.00151 -0.00109 0.00044 2.66764 A1 2.11119 -0.00035 0.00052 -0.00131 -0.00078 2.11040 A2 2.01525 -0.00021 0.00251 -0.00097 0.00151 2.01676 A3 2.10296 0.00045 -0.00216 0.00255 0.00044 2.10340 A4 2.12694 -0.00121 -0.00142 -0.00068 -0.00192 2.12502 A5 2.06641 -0.00031 0.00161 -0.00128 0.00052 2.06693 A6 2.07217 0.00167 -0.00115 0.00284 0.00173 2.07390 A7 1.53788 0.00313 0.00391 -0.00531 -0.00172 1.53616 A8 1.22068 0.00280 0.00569 -0.00145 0.00483 1.22551 A9 0.71267 -0.00020 0.00604 0.00062 0.00620 0.71887 A10 2.07645 0.00015 0.00077 0.00021 0.00093 2.07738 A11 2.06677 -0.00013 -0.00006 -0.00054 -0.00049 2.06628 A12 2.12092 0.00000 -0.00046 -0.00033 -0.00084 2.12008 A13 2.10441 -0.00011 -0.00007 0.00020 0.00010 2.10451 A14 2.11815 0.00018 -0.00103 0.00018 -0.00074 2.11740 A15 2.00945 -0.00010 0.00140 -0.00019 0.00119 2.01065 A16 1.93509 0.00035 -0.00073 0.00125 0.00048 1.93558 A17 1.87794 0.00000 -0.00079 -0.00001 -0.00084 1.87710 A18 1.97500 -0.00022 0.00005 -0.00043 -0.00027 1.97473 A19 1.83620 -0.00004 0.00251 -0.00003 0.00250 1.83869 A20 1.92806 -0.00023 0.00068 -0.00163 -0.00099 1.92707 A21 1.90538 0.00015 -0.00161 0.00093 -0.00069 1.90469 A22 1.97651 -0.00007 0.00099 -0.00079 0.00031 1.97682 A23 1.94230 0.00017 0.00135 -0.00056 0.00075 1.94305 A24 1.86980 -0.00009 -0.00295 0.00164 -0.00134 1.86846 A25 1.92746 -0.00006 0.00019 -0.00093 -0.00077 1.92669 A26 1.90424 0.00003 -0.00135 0.00078 -0.00061 1.90363 A27 1.83690 0.00002 0.00165 0.00005 0.00172 1.83862 A28 2.03299 0.00001 0.00052 0.00104 0.00157 2.03456 A29 1.88638 0.00019 -0.00101 0.00094 -0.00019 1.88619 A30 1.88933 -0.00038 0.00110 -0.00068 0.00042 1.88975 A31 1.89437 -0.00051 -0.00158 -0.00034 -0.00175 1.89262 A32 1.89669 0.00045 0.00005 -0.00070 -0.00082 1.89587 A33 1.85642 0.00026 0.00101 -0.00038 0.00073 1.85716 A34 2.34091 -0.00026 -0.00379 -0.00056 -0.00439 2.33651 A35 1.91040 0.00022 0.00183 0.00027 0.00211 1.91251 A36 1.94716 0.00003 0.00399 0.00033 0.00432 1.95148 A37 2.33778 0.00004 -0.00122 0.00004 -0.00123 2.33654 A38 1.91596 -0.00022 -0.00115 -0.00005 -0.00113 1.91483 A39 1.95047 0.00013 0.00270 -0.00041 0.00227 1.95274 A40 2.07831 0.00039 -0.00481 -0.00445 -0.00931 2.06900 A41 1.46959 0.00043 0.00726 0.00637 0.01372 1.48332 A42 1.50923 0.00073 0.00899 0.00282 0.01200 1.52123 A43 1.86066 -0.00007 -0.00045 0.00080 0.00018 1.86084 A44 1.86462 -0.00014 -0.00088 0.00007 -0.00082 1.86380 D1 0.00265 0.00080 -0.00249 0.00520 0.00278 0.00543 D2 -2.93542 -0.00029 0.00085 -0.00017 0.00067 -2.93475 D3 -2.77683 0.00118 -0.00596 0.00452 -0.00135 -2.77817 D4 0.56829 0.00009 -0.00261 -0.00085 -0.00345 0.56484 D5 2.90395 0.00025 -0.00465 0.00273 -0.00189 2.90206 D6 0.72034 0.00025 -0.00675 0.00504 -0.00170 0.71864 D7 -1.27887 0.00019 -0.00774 0.00433 -0.00338 -1.28224 D8 -0.58080 -0.00014 -0.00167 0.00325 0.00158 -0.57922 D9 -2.76441 -0.00014 -0.00377 0.00556 0.00177 -2.76264 D10 1.51956 -0.00020 -0.00477 0.00486 0.00010 1.51966 D11 -1.82074 -0.00087 -0.00978 -0.00815 -0.01756 -1.83829 D12 -1.16713 -0.00167 -0.00217 -0.00509 -0.00755 -1.17468 D13 1.11668 0.00000 -0.01276 -0.00323 -0.01558 1.10110 D14 1.77028 -0.00080 -0.00516 -0.00017 -0.00557 1.76472 D15 2.94672 0.00018 0.00526 -0.00286 0.00241 2.94912 D16 0.01028 0.00009 0.00401 0.00067 0.00465 0.01493 D17 0.00215 -0.00054 0.00844 -0.00766 0.00079 0.00294 D18 -2.93429 -0.00063 0.00718 -0.00413 0.00304 -2.93125 D19 0.71310 0.00044 0.01805 0.00856 0.02668 0.73978 D20 -0.34931 0.00005 0.00914 0.00363 0.01290 -0.33642 D21 -1.71972 -0.00184 0.00143 0.00604 0.00729 -1.71242 D22 0.14959 -0.00204 -0.00121 0.00589 0.00488 0.15447 D23 0.22897 -0.00007 -0.00558 -0.00177 -0.00750 0.22147 D24 2.09828 -0.00028 -0.00822 -0.00192 -0.00991 2.08836 D25 2.94458 -0.00008 -0.00293 -0.00318 -0.00609 2.93849 D26 -0.55168 -0.00023 -0.00149 -0.00255 -0.00401 -0.55569 D27 0.01361 -0.00019 -0.00438 0.00037 -0.00400 0.00961 D28 2.80053 -0.00033 -0.00293 0.00100 -0.00192 2.79861 D29 2.66363 0.00003 -0.00259 0.00355 0.00097 2.66460 D30 -1.62032 0.00017 -0.00044 0.00416 0.00372 -1.61660 D31 0.48610 0.00023 -0.00297 0.00506 0.00210 0.48820 D32 -0.81455 -0.00011 -0.00147 0.00421 0.00276 -0.81179 D33 1.18469 0.00003 0.00068 0.00483 0.00551 1.19020 D34 -2.99208 0.00009 -0.00185 0.00572 0.00390 -2.98819 D35 0.06263 -0.00015 0.00449 -0.00540 -0.00090 0.06173 D36 2.25422 -0.00002 0.00720 -0.00749 -0.00028 2.25394 D37 -2.01804 -0.00001 0.00851 -0.00749 0.00101 -2.01703 D38 -2.11871 -0.00027 0.00489 -0.00545 -0.00056 -2.11927 D39 0.07287 -0.00014 0.00760 -0.00754 0.00006 0.07293 D40 2.08380 -0.00013 0.00891 -0.00755 0.00135 2.08515 D41 2.15341 -0.00018 0.00240 -0.00504 -0.00262 2.15079 D42 -1.93820 -0.00006 0.00512 -0.00713 -0.00199 -1.94019 D43 0.07273 -0.00005 0.00643 -0.00714 -0.00070 0.07203 D44 2.67055 -0.00040 -0.01915 -0.00473 -0.02370 2.64685 D45 0.53783 -0.00026 -0.01691 -0.00644 -0.02316 0.51467 D46 -1.47416 -0.00053 -0.01729 -0.00545 -0.02267 -1.49683 D47 -2.60933 0.00044 0.00989 0.00017 0.01020 -2.59912 D48 2.19803 -0.00047 -0.00193 -0.00466 -0.00661 2.19143 D49 -0.38971 0.00025 0.00880 0.00188 0.01088 -0.37883 D50 -1.86553 -0.00067 -0.00302 -0.00296 -0.00593 -1.87147 D51 1.64832 0.00066 0.00859 0.00069 0.00944 1.65776 D52 0.17249 -0.00026 -0.00322 -0.00414 -0.00737 0.16512 D53 -2.17653 0.00005 -0.00163 0.00091 -0.00067 -2.17719 D54 1.88351 -0.00001 -0.00306 0.00055 -0.00237 1.88114 D55 -0.15297 0.00022 -0.00176 0.00149 -0.00031 -0.15328 D56 0.05129 -0.00021 -0.01391 -0.00622 -0.02012 0.03117 D57 -2.62471 -0.00011 -0.01559 -0.00493 -0.02047 -2.64518 D58 2.71004 -0.00018 -0.00696 -0.00596 -0.01297 2.69707 D59 0.03404 -0.00008 -0.00864 -0.00467 -0.01333 0.02072 D60 0.07647 -0.00011 0.00629 0.00192 0.00825 0.08472 D61 2.85154 -0.00019 0.00930 0.00185 0.01123 2.86277 D62 -1.57660 -0.00045 -0.00302 -0.00204 -0.00520 -1.58179 D63 -0.13014 0.00023 0.00746 0.00543 0.01285 -0.11729 D64 1.92047 -0.00037 -0.00343 -0.00117 -0.00468 1.91579 D65 -2.91625 0.00031 0.00705 0.00630 0.01336 -2.90289 Item Value Threshold Converged? Maximum Force 0.001580 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.028618 0.001800 NO RMS Displacement 0.008466 0.001200 NO Predicted change in Energy=-3.685905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692816 1.787097 1.089569 2 1 0 -0.031247 1.318326 1.815896 3 6 0 -1.979459 2.121115 1.421948 4 1 0 -2.379873 1.936193 2.414779 5 6 0 -2.877969 2.491815 0.374885 6 1 0 -3.937414 2.582353 0.596956 7 6 0 -2.416105 2.478841 -0.914766 8 1 0 -3.107678 2.568820 -1.752316 9 6 0 -0.974511 2.791586 -1.235100 10 1 0 -0.659341 2.287864 -2.168171 11 1 0 -0.907677 3.879654 -1.451165 12 6 0 -0.009139 2.444801 -0.084365 13 1 0 0.829468 1.829420 -0.457521 14 1 0 0.458138 3.381588 0.292990 15 6 0 -3.259307 -0.752812 0.659694 16 6 0 -2.099068 0.313845 -1.015827 17 6 0 -1.190408 -0.035010 -0.038407 18 1 0 -3.617776 -1.788199 0.613084 19 1 0 -2.021035 0.510269 -2.066232 20 1 0 -0.130639 -0.190877 -0.031513 21 1 0 -3.758937 -0.092207 1.379919 22 8 0 -1.838489 -0.780788 0.969848 23 8 0 -3.378725 -0.168993 -0.666144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088564 0.000000 3 C 1.370217 2.143640 0.000000 4 H 2.150482 2.501293 1.086389 0.000000 5 C 2.404640 3.399620 1.428664 2.172092 0.000000 6 H 3.376762 4.282724 2.174154 2.479504 1.086249 7 C 2.732324 3.806686 2.403926 3.373670 1.369922 8 H 3.810375 4.874454 3.398422 4.277218 2.140953 9 C 2.548026 3.516934 2.918794 4.003544 2.510990 10 H 3.296173 4.148168 3.828769 4.907885 3.380982 11 H 3.298529 4.242903 3.534962 4.570551 3.023675 12 C 1.509340 2.209169 2.501181 3.482065 2.905736 13 H 2.170858 2.484044 3.392279 4.308292 3.857039 14 H 2.121705 2.610707 2.967358 3.826939 3.453695 15 C 3.636318 4.005844 3.237051 3.329335 3.279351 16 C 2.929285 3.647399 3.036985 3.805250 2.698949 17 C 2.200000 2.571694 2.721050 3.364311 3.066516 18 H 4.643832 4.894940 4.315215 4.318519 4.350009 19 H 3.654249 4.436567 3.842389 4.716088 3.258821 20 H 2.342061 2.387571 3.297876 3.945608 3.861323 21 H 3.607934 4.009408 2.840265 2.662172 2.909187 22 O 2.814415 2.896238 2.940290 3.124565 3.484886 23 O 3.758048 4.424732 3.400393 3.862849 2.900759 6 7 8 9 10 6 H 0.000000 7 C 2.147184 0.000000 8 H 2.491530 1.089890 0.000000 9 C 3.489843 1.509510 2.206250 0.000000 10 H 4.298652 2.166499 2.499245 1.106205 0.000000 11 H 3.880348 2.127289 2.578562 1.111325 1.763396 12 C 3.989293 2.546411 3.521134 1.541556 2.188525 13 H 4.939837 3.341341 4.210026 2.187403 2.313665 14 H 4.477952 3.245751 4.190336 2.176154 2.915871 15 C 3.403982 3.692356 4.107800 4.623127 4.899220 16 C 3.335674 2.190419 2.577716 2.729819 2.701381 17 C 3.847118 2.930834 3.659691 3.077066 3.195883 18 H 4.382255 4.688920 4.983867 5.601524 5.753434 19 H 3.880543 2.314569 2.348823 2.643937 2.241527 20 H 4.751559 3.623656 4.409064 3.325030 3.314964 21 H 2.792518 3.698521 4.161261 4.786190 5.278368 22 O 3.981866 3.809277 4.498987 4.286037 4.544687 23 O 3.078548 2.828335 2.957846 3.856033 3.960717 11 12 13 14 15 11 H 0.000000 12 C 2.175849 0.000000 13 H 2.865041 1.105080 0.000000 14 H 2.270595 1.112796 1.763626 0.000000 15 C 5.607641 4.619734 4.963282 5.571995 0.000000 16 C 3.784696 3.126722 3.344397 4.202779 2.300280 17 C 4.171381 2.747174 2.780585 3.807974 2.298462 18 H 6.612891 5.605977 5.831924 6.591072 1.096676 19 H 3.601476 3.423147 3.528948 4.467292 3.249518 20 H 4.380459 2.639006 2.277035 3.635170 3.253014 21 H 5.649814 4.758310 5.303045 5.570672 1.097612 22 O 5.333614 3.855166 3.996068 4.801875 1.454546 23 O 4.807690 4.304009 4.663268 5.314893 1.453599 16 17 18 19 20 16 C 0.000000 17 C 1.379389 0.000000 18 H 3.062420 3.064348 0.000000 19 H 1.071457 2.258173 3.874438 0.000000 20 H 2.257948 1.071191 3.889353 2.864486 0.000000 21 H 2.942727 2.934665 1.866642 3.906307 3.894409 22 O 2.282330 1.411656 2.075577 3.304229 2.065786 23 O 1.411714 2.280513 2.077353 2.065180 3.309577 21 22 23 21 H 0.000000 22 O 2.080967 0.000000 23 O 2.082505 2.328753 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 -0.983000 -1.359409 -0.360186 2 1 0 -0.796910 -2.428308 -0.271891 3 6 0 -0.570784 -0.661959 -1.465235 4 1 0 -0.052663 -1.147580 -2.287405 5 6 0 -0.606984 0.765562 -1.421036 6 1 0 -0.118896 1.329846 -2.210524 7 6 0 -1.035432 1.370897 -0.269216 8 1 0 -0.902167 2.442749 -0.123504 9 6 0 -2.073526 0.725945 0.616794 10 1 0 -1.953318 1.051684 1.667096 11 1 0 -3.067895 1.109445 0.301831 12 6 0 -2.074291 -0.813045 0.527890 13 1 0 -2.029862 -1.257154 1.538827 14 1 0 -3.043858 -1.152005 0.099684 15 6 0 2.390956 -0.003426 -0.336993 16 6 0 0.632377 0.687028 0.975240 17 6 0 0.633641 -0.692360 0.974549 18 1 0 3.443635 0.004695 -0.029582 19 1 0 0.256175 1.428925 1.650579 20 1 0 0.238059 -1.435471 1.636932 21 1 0 2.194911 -0.017212 -1.416867 22 8 0 1.755286 -1.167107 0.260897 23 8 0 1.739095 1.161480 0.238350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9456707 1.0834639 0.9952519 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2790477450 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.007941 0.001058 0.002249 Ang= 0.95 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) = -0.807786291102E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9998 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 0.003239210 0.014410707 0.007823435 2 1 0.000232522 0.000005344 0.000362407 3 6 0.000330269 -0.000019686 0.000832182 4 1 0.000448551 -0.000295853 0.000020171 5 6 -0.000032894 -0.000061288 -0.000461511 6 1 -0.000070270 0.000140464 -0.000042570 7 6 -0.002324570 0.017359017 0.001010038 8 1 -0.000034026 0.000095959 -0.000065022 9 6 -0.000344575 0.000066064 0.000042788 10 1 0.000328299 0.000321353 -0.000087807 11 1 -0.000113797 0.000046909 -0.000046197 12 6 0.000315248 0.000194421 0.000326120 13 1 0.000119826 -0.000175822 -0.000045611 14 1 0.000080751 -0.000250646 -0.000139559 15 6 0.000359474 -0.000794698 0.000451301 16 6 0.002234436 -0.017735090 -0.001181388 17 6 -0.003880300 -0.014059752 -0.008193711 18 1 -0.000031462 0.000013010 -0.000110258 19 1 -0.000082371 -0.000140354 -0.000179347 20 1 0.000007073 -0.000049481 0.000063430 21 1 -0.000704839 -0.000188560 0.000126182 22 8 -0.000117885 0.001039592 -0.000144304 23 8 0.000041330 0.000078390 -0.000360770 ------------------------------------------------------------------- Cartesian Forces: Max 0.017735090 RMS 0.004158175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017933298 RMS 0.002103885 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -7.84D-05 DEPred=-3.69D-05 R= 2.13D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 3.9255D+00 3.0016D-01 Trust test= 2.13D+00 RLast= 1.00D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00284 0.00363 0.00775 0.01398 0.01606 Eigenvalues --- 0.01831 0.02082 0.02162 0.02444 0.02494 Eigenvalues --- 0.03135 0.03392 0.03682 0.03874 0.04643 Eigenvalues --- 0.05467 0.05862 0.05896 0.06807 0.07624 Eigenvalues --- 0.09351 0.09466 0.09606 0.09778 0.10647 Eigenvalues --- 0.12366 0.14154 0.14224 0.15074 0.15104 Eigenvalues --- 0.15259 0.15697 0.17095 0.19912 0.20754 Eigenvalues --- 0.22599 0.23766 0.27912 0.30177 0.30675 Eigenvalues --- 0.31620 0.32286 0.32638 0.32822 0.33008 Eigenvalues --- 0.33823 0.34250 0.34815 0.35162 0.35183 Eigenvalues --- 0.36482 0.37339 0.37459 0.37776 0.41039 Eigenvalues --- 0.45511 0.46959 0.51621 0.55122 0.58660 Eigenvalues --- 0.758111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.31344721D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50300 -0.20793 -0.44292 0.11145 0.03640 Iteration 1 RMS(Cart)= 0.00905885 RMS(Int)= 0.00009305 Iteration 2 RMS(Cart)= 0.00007514 RMS(Int)= 0.00006008 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006008 Iteration 1 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05709 0.00038 -0.00147 0.00111 -0.00036 2.05673 R2 2.58933 -0.00014 -0.00046 0.00049 0.00004 2.58937 R3 2.85224 -0.00003 -0.00069 -0.00016 -0.00085 2.85139 R4 4.15740 0.01570 0.00000 0.00000 0.00000 4.15740 R5 2.05298 -0.00005 -0.00019 0.00026 0.00008 2.05306 R6 2.69978 0.00034 -0.00073 0.00025 -0.00047 2.69931 R7 5.03078 0.00058 -0.00466 0.01952 0.01490 5.04568 R8 5.90457 0.00087 -0.03926 -0.00557 -0.04494 5.85963 R9 2.05271 0.00007 -0.00004 0.00001 -0.00004 2.05268 R10 2.58878 0.00014 0.00062 -0.00011 0.00051 2.58929 R11 2.05959 0.00008 -0.00070 0.00026 -0.00045 2.05915 R12 2.85256 0.00010 0.00018 -0.00057 -0.00040 2.85216 R13 4.13929 0.01793 0.00000 0.00000 0.00000 4.13929 R14 2.09042 0.00002 -0.00119 0.00026 -0.00093 2.08950 R15 2.10010 0.00005 0.00016 0.00000 0.00016 2.10026 R16 2.91312 0.00006 -0.00068 0.00112 0.00044 2.91356 R17 2.08830 0.00020 -0.00131 0.00065 -0.00065 2.08765 R18 2.10288 -0.00022 0.00170 -0.00076 0.00094 2.10382 R19 2.07242 0.00000 0.00025 -0.00022 0.00003 2.07244 R20 2.07419 0.00022 -0.00056 0.00063 0.00012 2.07430 R21 2.74869 -0.00015 0.00035 -0.00043 0.00002 2.74872 R22 2.74690 0.00030 -0.00037 0.00094 0.00055 2.74745 R23 2.60667 0.00055 0.00010 0.00055 0.00063 2.60730 R24 2.02476 0.00014 0.00001 0.00022 0.00023 2.02499 R25 2.66775 -0.00025 -0.00218 0.00016 -0.00206 2.66569 R26 2.02426 0.00001 -0.00077 0.00009 -0.00069 2.02357 R27 2.66764 -0.00038 0.00029 -0.00046 -0.00013 2.66751 A1 2.11040 -0.00020 -0.00037 -0.00100 -0.00137 2.10903 A2 2.01676 -0.00025 0.00130 -0.00114 0.00016 2.01692 A3 2.10340 0.00040 0.00056 0.00176 0.00231 2.10571 A4 2.12502 -0.00086 -0.00165 -0.00009 -0.00169 2.12333 A5 2.06693 -0.00022 0.00037 -0.00052 -0.00013 2.06679 A6 2.07390 0.00119 0.00099 0.00092 0.00192 2.07582 A7 1.53616 0.00279 -0.00053 -0.00534 -0.00605 1.53011 A8 1.22551 0.00268 0.00269 -0.00148 0.00128 1.22679 A9 0.71887 -0.00020 0.00419 -0.00019 0.00389 0.72276 A10 2.07738 0.00012 0.00080 0.00023 0.00103 2.07841 A11 2.06628 -0.00012 -0.00013 0.00037 0.00024 2.06653 A12 2.12008 0.00001 -0.00051 -0.00023 -0.00075 2.11933 A13 2.10451 -0.00005 -0.00007 -0.00008 -0.00014 2.10437 A14 2.11740 0.00015 -0.00075 -0.00059 -0.00134 2.11607 A15 2.01065 -0.00014 0.00086 -0.00030 0.00057 2.01121 A16 1.93558 0.00022 0.00072 0.00095 0.00167 1.93725 A17 1.87710 -0.00003 -0.00059 -0.00137 -0.00196 1.87515 A18 1.97473 -0.00007 -0.00013 0.00036 0.00021 1.97494 A19 1.83869 -0.00011 0.00164 -0.00087 0.00076 1.83946 A20 1.92707 -0.00012 -0.00079 0.00038 -0.00041 1.92666 A21 1.90469 0.00011 -0.00074 0.00042 -0.00031 1.90437 A22 1.97682 -0.00013 0.00057 -0.00037 0.00018 1.97700 A23 1.94305 0.00009 0.00080 -0.00078 0.00003 1.94308 A24 1.86846 -0.00002 -0.00140 0.00079 -0.00061 1.86786 A25 1.92669 0.00009 -0.00035 0.00043 0.00009 1.92678 A26 1.90363 0.00003 -0.00089 0.00059 -0.00029 1.90334 A27 1.83862 -0.00006 0.00125 -0.00066 0.00060 1.83922 A28 2.03456 -0.00014 0.00092 0.00052 0.00153 2.03609 A29 1.88619 0.00025 -0.00015 0.00080 0.00058 1.88677 A30 1.88975 -0.00035 0.00023 -0.00053 -0.00028 1.88946 A31 1.89262 -0.00035 -0.00097 -0.00081 -0.00172 1.89090 A32 1.89587 0.00056 -0.00049 0.00016 -0.00050 1.89537 A33 1.85716 0.00005 0.00045 -0.00021 0.00033 1.85749 A34 2.33651 0.00015 -0.00335 0.00065 -0.00271 2.33380 A35 1.91251 -0.00011 0.00162 -0.00033 0.00127 1.91378 A36 1.95148 -0.00008 0.00275 0.00039 0.00316 1.95463 A37 2.33654 0.00003 -0.00075 -0.00007 -0.00085 2.33569 A38 1.91483 0.00006 -0.00095 0.00018 -0.00073 1.91410 A39 1.95274 -0.00010 0.00176 -0.00042 0.00132 1.95407 A40 2.06900 0.00042 -0.00581 -0.00429 -0.01022 2.05878 A41 1.48332 0.00023 0.00852 0.00703 0.01555 1.49887 A42 1.52123 0.00093 0.00960 0.00134 0.01107 1.53230 A43 1.86084 0.00007 0.00033 0.00061 0.00074 1.86157 A44 1.86380 -0.00001 -0.00054 0.00023 -0.00036 1.86344 D1 0.00543 0.00051 0.00168 -0.00077 0.00091 0.00633 D2 -2.93475 -0.00029 0.00276 -0.00262 0.00013 -2.93461 D3 -2.77817 0.00074 -0.00344 0.00070 -0.00274 -2.78092 D4 0.56484 -0.00006 -0.00237 -0.00115 -0.00352 0.56132 D5 2.90206 0.00023 -0.00107 0.00849 0.00741 2.90948 D6 0.71864 0.00013 -0.00169 0.00882 0.00713 0.72577 D7 -1.28224 0.00017 -0.00279 0.00955 0.00675 -1.27549 D8 -0.57922 0.00001 0.00346 0.00709 0.01055 -0.56867 D9 -2.76264 -0.00008 0.00285 0.00742 0.01026 -2.75238 D10 1.51966 -0.00005 0.00174 0.00815 0.00989 1.52955 D11 -1.83829 -0.00078 -0.00870 -0.00750 -0.01610 -1.85439 D12 -1.17468 -0.00144 -0.00251 -0.00542 -0.00797 -1.18265 D13 1.10110 -0.00014 -0.00985 -0.00580 -0.01556 1.08555 D14 1.76472 -0.00080 -0.00366 -0.00372 -0.00742 1.75729 D15 2.94912 0.00023 0.00216 -0.00006 0.00210 2.95122 D16 0.01493 0.00014 0.00143 -0.00200 -0.00058 0.01435 D17 0.00294 -0.00031 0.00349 -0.00174 0.00177 0.00471 D18 -2.93125 -0.00040 0.00276 -0.00368 -0.00091 -2.93216 D19 0.73978 0.00072 0.01625 0.00731 0.02352 0.76329 D20 -0.33642 0.00006 0.00860 0.00298 0.01159 -0.32483 D21 -1.71242 -0.00140 0.00321 0.00563 0.00870 -1.70372 D22 0.15447 -0.00145 0.00158 0.00554 0.00728 0.16175 D23 0.22147 -0.00006 -0.00503 -0.00143 -0.00653 0.21493 D24 2.08836 -0.00010 -0.00666 -0.00151 -0.00796 2.08040 D25 2.93849 0.00004 -0.00201 0.00300 0.00100 2.93949 D26 -0.55569 -0.00011 -0.00160 -0.00035 -0.00194 -0.55763 D27 0.00961 -0.00006 -0.00293 0.00095 -0.00197 0.00763 D28 2.79861 -0.00022 -0.00253 -0.00239 -0.00491 2.79370 D29 2.66460 0.00008 0.00216 0.00775 0.00990 2.67450 D30 -1.61660 0.00004 0.00415 0.00643 0.01058 -1.60602 D31 0.48820 0.00012 0.00274 0.00624 0.00898 0.49718 D32 -0.81179 -0.00005 0.00239 0.00462 0.00700 -0.80479 D33 1.19020 -0.00009 0.00438 0.00330 0.00768 1.19788 D34 -2.98819 -0.00002 0.00297 0.00311 0.00608 -2.98210 D35 0.06173 -0.00012 -0.00350 -0.00909 -0.01259 0.04914 D36 2.25394 -0.00002 -0.00228 -0.01006 -0.01234 2.24160 D37 -2.01703 -0.00003 -0.00148 -0.01026 -0.01174 -2.02877 D38 -2.11927 -0.00027 -0.00373 -0.01090 -0.01464 -2.13391 D39 0.07293 -0.00017 -0.00251 -0.01187 -0.01439 0.05855 D40 2.08515 -0.00018 -0.00171 -0.01208 -0.01379 2.07136 D41 2.15079 -0.00013 -0.00484 -0.01030 -0.01514 2.13564 D42 -1.94019 -0.00004 -0.00362 -0.01127 -0.01490 -1.95509 D43 0.07203 -0.00004 -0.00282 -0.01148 -0.01430 0.05773 D44 2.64685 -0.00023 -0.01566 -0.00475 -0.02026 2.62659 D45 0.51467 -0.00018 -0.01534 -0.00554 -0.02072 0.49395 D46 -1.49683 -0.00035 -0.01509 -0.00494 -0.01994 -1.51677 D47 -2.59912 0.00048 0.00700 0.00065 0.00778 -2.59134 D48 2.19143 -0.00056 -0.00567 -0.00285 -0.00850 2.18292 D49 -0.37883 0.00024 0.00740 0.00130 0.00892 -0.36991 D50 -1.87147 -0.00080 -0.00527 -0.00220 -0.00736 -1.87883 D51 1.65776 0.00074 0.00657 0.00097 0.00766 1.66541 D52 0.16512 -0.00030 -0.00610 -0.00252 -0.00862 0.15650 D53 -2.17719 0.00014 0.00030 0.00168 0.00200 -2.17519 D54 1.88114 0.00018 -0.00067 0.00128 0.00062 1.88176 D55 -0.15328 0.00028 0.00047 0.00225 0.00271 -0.15057 D56 0.03117 0.00003 -0.01306 -0.00342 -0.01648 0.01469 D57 -2.64518 0.00008 -0.01366 -0.00247 -0.01611 -2.66129 D58 2.69707 -0.00009 -0.00919 -0.00146 -0.01067 2.68639 D59 0.02072 -0.00004 -0.00979 -0.00050 -0.01030 0.01042 D60 0.08472 -0.00016 0.00562 -0.00113 0.00451 0.08923 D61 2.86277 -0.00019 0.00681 0.00050 0.00735 2.87011 D62 -1.58179 -0.00031 -0.00197 -0.00586 -0.00788 -1.58967 D63 -0.11729 0.00021 0.00988 0.00186 0.01171 -0.10558 D64 1.91579 -0.00029 -0.00189 -0.00519 -0.00710 1.90869 D65 -2.90289 0.00023 0.00996 0.00253 0.01249 -2.89040 Item Value Threshold Converged? Maximum Force 0.000864 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.030571 0.001800 NO RMS Displacement 0.009072 0.001200 NO Predicted change in Energy=-3.368010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687472 1.789407 1.089292 2 1 0 -0.023697 1.324199 1.815612 3 6 0 -1.974956 2.118045 1.423855 4 1 0 -2.370828 1.932158 2.418372 5 6 0 -2.876801 2.483771 0.378252 6 1 0 -3.936163 2.572057 0.601526 7 6 0 -2.417205 2.472411 -0.912512 8 1 0 -3.110650 2.559558 -1.748503 9 6 0 -0.978160 2.794635 -1.233921 10 1 0 -0.661611 2.301427 -2.171550 11 1 0 -0.919002 3.885222 -1.439712 12 6 0 -0.007841 2.443720 -0.088299 13 1 0 0.825882 1.824987 -0.465810 14 1 0 0.465027 3.379185 0.286838 15 6 0 -3.265703 -0.746154 0.655372 16 6 0 -2.094391 0.308516 -1.018739 17 6 0 -1.191129 -0.034128 -0.033674 18 1 0 -3.619339 -1.783434 0.613872 19 1 0 -2.006435 0.504015 -2.068658 20 1 0 -0.132630 -0.195729 -0.021893 21 1 0 -3.773904 -0.080569 1.365032 22 8 0 -1.847955 -0.764610 0.980009 23 8 0 -3.375041 -0.173989 -0.676718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088374 0.000000 3 C 1.370238 2.142681 0.000000 4 H 2.149539 2.498392 1.086431 0.000000 5 C 2.404345 3.398649 1.428413 2.173103 0.000000 6 H 3.377048 4.282354 2.174554 2.482071 1.086230 7 C 2.732341 3.806564 2.404115 3.374731 1.370193 8 H 3.810250 4.874250 3.398322 4.278297 2.140915 9 C 2.547999 3.517504 2.918073 4.002828 2.510094 10 H 3.300898 4.154440 3.832159 4.911738 3.382574 11 H 3.292705 4.237635 3.526751 4.561477 3.016958 12 C 1.508889 2.208723 2.502443 3.482644 2.906924 13 H 2.170218 2.485449 3.391373 4.306849 3.854386 14 H 2.121222 2.607483 2.972675 3.831370 3.460915 15 C 3.642064 4.017851 3.234228 3.329013 3.265035 16 C 2.935346 3.654167 3.042192 3.811347 2.701015 17 C 2.200000 2.574453 2.714889 3.357156 3.057938 18 H 4.646187 4.902061 4.310639 4.315162 4.337731 19 H 3.655755 4.437511 3.847562 4.722903 3.265629 20 H 2.341654 2.387147 3.292097 3.936029 3.856203 21 H 3.619241 4.029944 2.841404 2.670059 2.890392 22 O 2.807430 2.896424 2.919389 3.100781 3.460146 23 O 3.767856 4.437092 3.409702 3.876066 2.902567 6 7 8 9 10 6 H 0.000000 7 C 2.146968 0.000000 8 H 2.490836 1.089653 0.000000 9 C 3.488293 1.509299 2.206257 0.000000 10 H 4.299521 2.167146 2.498678 1.105715 0.000000 11 H 3.872249 2.125697 2.579934 1.111410 1.763588 12 C 3.990495 2.546603 3.520955 1.541787 2.188058 13 H 4.937043 3.337111 4.204900 2.187413 2.312830 14 H 4.485639 3.250837 4.195220 2.176510 2.911108 15 C 3.385696 3.679316 4.090280 4.619466 4.905154 16 C 3.337814 2.190419 2.575370 2.733690 2.711738 17 C 3.838084 2.925466 3.654094 3.080234 3.210252 18 H 4.367016 4.678374 4.970026 5.599007 5.761321 19 H 3.889798 2.319480 2.355217 2.645954 2.247182 20 H 4.745119 3.623734 4.409239 3.335597 3.337160 21 H 2.765085 3.680427 4.135732 4.778863 5.278985 22 O 3.954392 3.792622 4.482106 4.280917 4.554154 23 O 3.080509 2.824266 2.948034 3.855936 3.965465 11 12 13 14 15 11 H 0.000000 12 C 2.175881 0.000000 13 H 2.870135 1.104734 0.000000 14 H 2.269931 1.113295 1.764151 0.000000 15 C 5.598752 4.619742 4.960734 5.574279 0.000000 16 C 3.788348 3.127061 3.336676 4.205254 2.299337 17 C 4.172805 2.746432 2.776937 3.807399 2.299048 18 H 6.606261 5.603998 5.826354 6.591026 1.096691 19 H 3.607027 3.417405 3.512279 4.463529 3.251002 20 H 4.391213 2.643232 2.280153 3.637653 3.252353 21 H 5.634230 4.761034 5.304823 5.576821 1.097674 22 O 5.323433 3.849765 3.993220 4.795978 1.454558 23 O 4.805360 4.305424 4.657053 5.319738 1.453889 16 17 18 19 20 16 C 0.000000 17 C 1.379725 0.000000 18 H 3.060579 3.061959 0.000000 19 H 1.071580 2.257317 3.876835 0.000000 20 H 2.257536 1.070829 3.883573 2.861823 0.000000 21 H 2.941856 2.937560 1.867587 3.905881 3.898166 22 O 2.281956 1.411587 2.076020 3.305888 2.066342 23 O 1.410622 2.280907 2.077407 2.066462 3.307945 21 22 23 21 H 0.000000 22 O 2.079768 0.000000 23 O 2.082442 2.329286 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 -0.992720 -1.363696 -0.337488 2 1 0 -0.815551 -2.432340 -0.231807 3 6 0 -0.570029 -0.688493 -1.452380 4 1 0 -0.053621 -1.194070 -2.263582 5 6 0 -0.594021 0.739574 -1.432098 6 1 0 -0.099920 1.287335 -2.229417 7 6 0 -1.022481 1.368112 -0.292453 8 1 0 -0.881281 2.441006 -0.164766 9 6 0 -2.071990 0.746925 0.596726 10 1 0 -1.962756 1.094231 1.640781 11 1 0 -3.060716 1.127696 0.261068 12 6 0 -2.079026 -0.793844 0.541122 13 1 0 -2.033853 -1.216127 1.560962 14 1 0 -3.051265 -1.137943 0.121869 15 6 0 2.388572 -0.010371 -0.335662 16 6 0 0.635290 0.697744 0.972590 17 6 0 0.629275 -0.681927 0.983241 18 1 0 3.440674 -0.009025 -0.026130 19 1 0 0.256858 1.445148 1.640768 20 1 0 0.235505 -1.416558 1.655504 21 1 0 2.192945 -0.026527 -1.415643 22 8 0 1.742520 -1.167487 0.263870 23 8 0 1.744452 1.161616 0.234730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9464552 1.0853972 0.9965331 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3789222475 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007543 0.000780 0.002112 Ang= 0.90 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) = -0.812149635254E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9998 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 0.003015768 0.014176305 0.007722057 2 1 0.000379119 -0.000046079 0.000397839 3 6 0.000528716 0.000234576 0.000858857 4 1 0.000300813 -0.000236832 -0.000044735 5 6 -0.000198593 0.000169113 -0.000645279 6 1 -0.000063768 0.000033454 0.000012656 7 6 -0.002479309 0.017264835 0.001184206 8 1 -0.000091782 0.000079670 -0.000166154 9 6 -0.000242105 0.000082737 0.000272686 10 1 0.000278425 0.000208055 -0.000232132 11 1 -0.000020710 0.000063680 -0.000117488 12 6 0.000255478 0.000677725 0.000396231 13 1 0.000251425 -0.000240342 -0.000091153 14 1 0.000044436 -0.000428130 -0.000285765 15 6 0.000364490 -0.000603783 0.000434775 16 6 0.003269241 -0.017095176 -0.001067782 17 6 -0.004277766 -0.014211353 -0.008200649 18 1 -0.000066991 0.000064221 -0.000096014 19 1 -0.000282956 -0.000235144 -0.000130547 20 1 0.000165609 0.000026583 0.000131833 21 1 -0.000793019 -0.000310112 0.000143102 22 8 0.000006120 0.000364322 -0.000309413 23 8 -0.000342639 -0.000038324 -0.000167132 ------------------------------------------------------------------- Cartesian Forces: Max 0.017264835 RMS 0.004122038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017930981 RMS 0.002087216 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -4.36D-05 DEPred=-3.37D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 9.96D-02 DXNew= 3.9255D+00 2.9894D-01 Trust test= 1.30D+00 RLast= 9.96D-02 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00250 0.00367 0.00700 0.01314 0.01609 Eigenvalues --- 0.01826 0.02082 0.02164 0.02451 0.02539 Eigenvalues --- 0.03125 0.03371 0.03689 0.03896 0.04646 Eigenvalues --- 0.05464 0.05828 0.05960 0.06671 0.07612 Eigenvalues --- 0.09324 0.09463 0.09616 0.09775 0.10843 Eigenvalues --- 0.12492 0.14186 0.14262 0.15047 0.15115 Eigenvalues --- 0.15481 0.15695 0.17449 0.19801 0.20859 Eigenvalues --- 0.23076 0.23257 0.27910 0.30123 0.30703 Eigenvalues --- 0.31473 0.32242 0.32726 0.32828 0.33220 Eigenvalues --- 0.33661 0.34230 0.34334 0.35163 0.35185 Eigenvalues --- 0.36133 0.37033 0.37549 0.37747 0.41248 Eigenvalues --- 0.45340 0.48771 0.51513 0.53699 0.57719 Eigenvalues --- 0.740741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.89159101D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78252 -0.93739 -0.03724 0.17363 0.01848 Iteration 1 RMS(Cart)= 0.00756757 RMS(Int)= 0.00004240 Iteration 2 RMS(Cart)= 0.00004206 RMS(Int)= 0.00001844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001844 Iteration 1 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05673 0.00052 0.00055 0.00049 0.00104 2.05777 R2 2.58937 -0.00015 -0.00008 -0.00035 -0.00043 2.58894 R3 2.85139 0.00016 -0.00050 -0.00005 -0.00055 2.85084 R4 4.15740 0.01548 0.00000 0.00000 0.00000 4.15740 R5 2.05306 0.00008 0.00038 -0.00027 0.00010 2.05316 R6 2.69931 0.00053 0.00024 -0.00006 0.00019 2.69950 R7 5.04568 0.00055 0.00241 0.02206 0.02447 5.07015 R8 5.85963 0.00120 -0.02701 0.00198 -0.02500 5.83463 R9 2.05268 0.00007 0.00005 0.00004 0.00009 2.05277 R10 2.58929 0.00008 0.00000 0.00015 0.00015 2.58944 R11 2.05915 0.00019 -0.00001 0.00021 0.00020 2.05934 R12 2.85216 0.00022 -0.00040 0.00028 -0.00012 2.85204 R13 4.13929 0.01793 0.00000 0.00000 0.00000 4.13929 R14 2.08950 0.00018 -0.00034 0.00004 -0.00030 2.08920 R15 2.10026 0.00008 0.00013 0.00034 0.00046 2.10072 R16 2.91356 0.00004 0.00055 -0.00077 -0.00022 2.91334 R17 2.08765 0.00036 0.00010 0.00041 0.00051 2.08816 R18 2.10382 -0.00044 -0.00006 -0.00064 -0.00070 2.10313 R19 2.07244 -0.00004 -0.00003 -0.00015 -0.00018 2.07227 R20 2.07430 0.00013 0.00097 -0.00031 0.00067 2.07498 R21 2.74872 -0.00009 -0.00020 -0.00016 -0.00037 2.74835 R22 2.74745 0.00023 0.00103 -0.00006 0.00096 2.74841 R23 2.60730 0.00022 0.00056 -0.00021 0.00035 2.60766 R24 2.02499 0.00006 0.00025 -0.00018 0.00007 2.02506 R25 2.66569 0.00027 -0.00075 0.00047 -0.00027 2.66542 R26 2.02357 0.00016 -0.00028 0.00030 0.00002 2.02359 R27 2.66751 -0.00045 -0.00034 -0.00042 -0.00078 2.66674 A1 2.10903 -0.00012 -0.00128 -0.00052 -0.00179 2.10724 A2 2.01692 -0.00030 -0.00057 -0.00088 -0.00144 2.01548 A3 2.10571 0.00038 0.00231 0.00160 0.00389 2.10960 A4 2.12333 -0.00055 -0.00049 -0.00059 -0.00107 2.12226 A5 2.06679 -0.00020 -0.00065 -0.00030 -0.00095 2.06584 A6 2.07582 0.00085 0.00087 0.00102 0.00190 2.07772 A7 1.53011 0.00279 0.00134 -0.00336 -0.00196 1.52815 A8 1.22679 0.00287 0.00263 -0.00069 0.00199 1.22877 A9 0.72276 -0.00019 0.00264 -0.00092 0.00171 0.72447 A10 2.07841 0.00006 0.00066 -0.00006 0.00060 2.07901 A11 2.06653 -0.00014 0.00003 -0.00026 -0.00023 2.06630 A12 2.11933 0.00008 -0.00043 0.00017 -0.00026 2.11907 A13 2.10437 -0.00003 -0.00022 0.00034 0.00013 2.10450 A14 2.11607 0.00015 -0.00064 -0.00027 -0.00093 2.11514 A15 2.01121 -0.00015 -0.00024 0.00035 0.00012 2.01133 A16 1.93725 0.00013 0.00173 0.00023 0.00198 1.93923 A17 1.87515 0.00001 -0.00164 0.00053 -0.00110 1.87405 A18 1.97494 -0.00002 0.00023 0.00002 0.00022 1.97515 A19 1.83946 -0.00012 -0.00025 -0.00036 -0.00061 1.83885 A20 1.92666 -0.00007 -0.00040 -0.00060 -0.00100 1.92566 A21 1.90437 0.00007 0.00025 0.00018 0.00044 1.90481 A22 1.97700 -0.00016 -0.00057 -0.00012 -0.00072 1.97629 A23 1.94308 0.00005 -0.00047 -0.00047 -0.00093 1.94215 A24 1.86786 0.00009 0.00062 0.00128 0.00192 1.86978 A25 1.92678 0.00009 -0.00001 -0.00045 -0.00044 1.92634 A26 1.90334 0.00002 0.00059 0.00020 0.00079 1.90412 A27 1.83922 -0.00009 -0.00008 -0.00039 -0.00048 1.83874 A28 2.03609 -0.00019 0.00091 0.00007 0.00095 2.03704 A29 1.88677 0.00017 0.00059 0.00068 0.00127 1.88804 A30 1.88946 -0.00020 -0.00057 -0.00020 -0.00077 1.88869 A31 1.89090 -0.00016 -0.00080 0.00036 -0.00040 1.89050 A32 1.89537 0.00039 -0.00011 -0.00059 -0.00069 1.89469 A33 1.85749 0.00001 -0.00009 -0.00036 -0.00047 1.85702 A34 2.33380 0.00036 -0.00049 0.00023 -0.00026 2.33355 A35 1.91378 -0.00022 0.00007 0.00000 0.00008 1.91386 A36 1.95463 -0.00020 0.00126 -0.00087 0.00038 1.95502 A37 2.33569 0.00006 -0.00032 0.00040 0.00008 2.33577 A38 1.91410 0.00020 0.00004 -0.00021 -0.00017 1.91392 A39 1.95407 -0.00020 0.00017 0.00001 0.00019 1.95425 A40 2.05878 0.00034 -0.00651 -0.00438 -0.01078 2.04800 A41 1.49887 0.00003 0.00700 0.00499 0.01201 1.51088 A42 1.53230 0.00073 0.00560 -0.00082 0.00475 1.53705 A43 1.86157 0.00011 0.00063 0.00081 0.00145 1.86302 A44 1.86344 -0.00005 0.00024 0.00013 0.00039 1.86383 D1 0.00633 0.00039 -0.00305 0.00143 -0.00161 0.00472 D2 -2.93461 -0.00029 -0.00169 0.00056 -0.00114 -2.93575 D3 -2.78092 0.00058 -0.00448 0.00093 -0.00355 -2.78446 D4 0.56132 -0.00010 -0.00312 0.00006 -0.00307 0.55825 D5 2.90948 0.00014 0.00470 0.00589 0.01060 2.92008 D6 0.72577 0.00011 0.00553 0.00696 0.01250 0.73827 D7 -1.27549 0.00014 0.00551 0.00694 0.01245 -1.26304 D8 -0.56867 -0.00001 0.00589 0.00641 0.01230 -0.55637 D9 -2.75238 -0.00005 0.00671 0.00747 0.01420 -2.73818 D10 1.52955 -0.00002 0.00669 0.00745 0.01415 1.54369 D11 -1.85439 -0.00086 -0.00524 -0.00335 -0.00863 -1.86302 D12 -1.18265 -0.00143 -0.00204 -0.00289 -0.00492 -1.18757 D13 1.08555 -0.00030 -0.00678 -0.00263 -0.00942 1.07612 D14 1.75729 -0.00087 -0.00358 -0.00217 -0.00572 1.75157 D15 2.95122 0.00020 0.00309 -0.00414 -0.00105 2.95017 D16 0.01435 0.00021 0.00170 -0.00335 -0.00166 0.01269 D17 0.00471 -0.00030 0.00455 -0.00480 -0.00025 0.00446 D18 -2.93216 -0.00029 0.00316 -0.00401 -0.00086 -2.93302 D19 0.76329 0.00098 0.00817 0.00335 0.01157 0.77486 D20 -0.32483 -0.00002 0.00434 0.00072 0.00499 -0.31984 D21 -1.70372 -0.00109 0.00122 0.00403 0.00523 -1.69849 D22 0.16175 -0.00105 0.00103 0.00461 0.00562 0.16737 D23 0.21493 -0.00001 -0.00202 -0.00006 -0.00209 0.21284 D24 2.08040 0.00003 -0.00221 0.00052 -0.00171 2.07869 D25 2.93949 -0.00002 0.00119 -0.00103 0.00017 2.93966 D26 -0.55763 -0.00014 -0.00251 0.00044 -0.00206 -0.55969 D27 0.00763 -0.00001 -0.00036 -0.00019 -0.00055 0.00708 D28 2.79370 -0.00013 -0.00407 0.00128 -0.00278 2.79092 D29 2.67450 0.00008 0.00631 0.00552 0.01184 2.68634 D30 -1.60602 0.00001 0.00598 0.00552 0.01151 -1.59450 D31 0.49718 0.00009 0.00531 0.00612 0.01144 0.50863 D32 -0.80479 -0.00002 0.00280 0.00693 0.00973 -0.79505 D33 1.19788 -0.00009 0.00248 0.00693 0.00941 1.20729 D34 -2.98210 -0.00001 0.00181 0.00753 0.00934 -2.97276 D35 0.04914 -0.00006 -0.00680 -0.00894 -0.01574 0.03341 D36 2.24160 -0.00004 -0.00786 -0.01001 -0.01787 2.22373 D37 -2.02877 -0.00009 -0.00763 -0.01062 -0.01824 -2.04701 D38 -2.13391 -0.00016 -0.00895 -0.00879 -0.01773 -2.15164 D39 0.05855 -0.00014 -0.01001 -0.00986 -0.01987 0.03868 D40 2.07136 -0.00019 -0.00977 -0.01047 -0.02023 2.05113 D41 2.13564 -0.00001 -0.00856 -0.00813 -0.01668 2.11896 D42 -1.95509 0.00001 -0.00962 -0.00920 -0.01882 -1.97391 D43 0.05773 -0.00004 -0.00939 -0.00980 -0.01919 0.03854 D44 2.62659 -0.00003 -0.00697 -0.00020 -0.00718 2.61941 D45 0.49395 0.00001 -0.00776 -0.00144 -0.00921 0.48473 D46 -1.51677 -0.00011 -0.00717 -0.00089 -0.00808 -1.52486 D47 -2.59134 0.00033 0.00160 -0.00207 -0.00047 -2.59181 D48 2.18292 -0.00043 -0.00631 -0.00266 -0.00898 2.17394 D49 -0.36991 0.00010 0.00260 -0.00129 0.00129 -0.36862 D50 -1.87883 -0.00067 -0.00531 -0.00188 -0.00722 -1.88605 D51 1.66541 0.00048 0.00202 -0.00199 0.00005 1.66546 D52 0.15650 -0.00029 -0.00589 -0.00258 -0.00847 0.14803 D53 -2.17519 0.00012 0.00350 0.00058 0.00409 -2.17110 D54 1.88176 0.00022 0.00283 0.00103 0.00389 1.88565 D55 -0.15057 0.00022 0.00387 0.00109 0.00494 -0.14563 D56 0.01469 0.00022 -0.00644 -0.00015 -0.00659 0.00810 D57 -2.66129 0.00010 -0.00620 -0.00066 -0.00687 -2.66816 D58 2.68639 -0.00003 -0.00375 -0.00215 -0.00590 2.68049 D59 0.01042 -0.00014 -0.00351 -0.00266 -0.00618 0.00424 D60 0.08923 -0.00005 -0.00032 0.00095 0.00063 0.08986 D61 2.87011 -0.00008 0.00133 -0.00032 0.00099 2.87111 D62 -1.58967 0.00002 -0.00317 -0.00169 -0.00487 -1.59455 D63 -0.10558 0.00027 0.00580 0.00323 0.00904 -0.09654 D64 1.90869 -0.00012 -0.00285 -0.00221 -0.00508 1.90361 D65 -2.89040 0.00013 0.00612 0.00271 0.00884 -2.88156 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.032870 0.001800 NO RMS Displacement 0.007567 0.001200 NO Predicted change in Energy=-1.719460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684973 1.793350 1.088063 2 1 0 -0.019205 1.331971 1.815826 3 6 0 -1.972659 2.118371 1.424439 4 1 0 -2.365298 1.931744 2.420159 5 6 0 -2.876590 2.479711 0.378978 6 1 0 -3.936309 2.564353 0.602209 7 6 0 -2.417236 2.469483 -0.911966 8 1 0 -3.111188 2.553347 -1.748008 9 6 0 -0.980083 2.800321 -1.232802 10 1 0 -0.661585 2.318821 -2.175656 11 1 0 -0.926628 3.893443 -1.427749 12 6 0 -0.006127 2.442030 -0.092720 13 1 0 0.819440 1.814837 -0.474954 14 1 0 0.478347 3.372748 0.278297 15 6 0 -3.270231 -0.745959 0.653415 16 6 0 -2.091376 0.306033 -1.017948 17 6 0 -1.192333 -0.033564 -0.027720 18 1 0 -3.618666 -1.784859 0.610978 19 1 0 -1.998259 0.499916 -2.067759 20 1 0 -0.134379 -0.198365 -0.011367 21 1 0 -3.786784 -0.080471 1.357666 22 8 0 -1.854870 -0.755431 0.987843 23 8 0 -3.373014 -0.177128 -0.681179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088924 0.000000 3 C 1.370008 2.141866 0.000000 4 H 2.148750 2.495816 1.086486 0.000000 5 C 2.403555 3.398012 1.428512 2.174421 0.000000 6 H 3.376638 4.281978 2.175059 2.484594 1.086278 7 C 2.730935 3.805960 2.404104 3.375636 1.370273 8 H 3.808860 4.873708 3.398511 4.279761 2.141151 9 C 2.547056 3.517594 2.917395 4.002170 2.509454 10 H 3.305833 4.161545 3.836637 4.916705 3.385009 11 H 3.286046 4.231469 3.518528 4.552409 3.010856 12 C 1.508598 2.207929 2.504751 3.484342 2.909205 13 H 2.169502 2.486796 3.390523 4.305566 3.851220 14 H 2.122153 2.603137 2.982371 3.840623 3.473219 15 C 3.649735 4.029661 3.237678 3.333224 3.261168 16 C 2.936897 3.657420 3.043668 3.812945 2.700526 17 C 2.200000 2.576738 2.710811 3.351178 3.052651 18 H 4.651639 4.911457 4.313498 4.319399 4.334865 19 H 3.654710 4.437477 3.849091 4.725067 3.267656 20 H 2.340689 2.386174 3.287564 3.927682 3.852815 21 H 3.633885 4.049636 2.851388 2.683006 2.888047 22 O 2.806241 2.900426 2.909163 3.087552 3.446849 23 O 3.773402 4.445273 3.415250 3.883443 2.903302 6 7 8 9 10 6 H 0.000000 7 C 2.146930 0.000000 8 H 2.490876 1.089757 0.000000 9 C 3.487437 1.509237 2.206364 0.000000 10 H 4.301237 2.168392 2.497687 1.105558 0.000000 11 H 3.865927 2.124995 2.582775 1.111655 1.763249 12 C 3.993021 2.546638 3.520479 1.541671 2.187105 13 H 4.933477 3.331008 4.197130 2.187189 2.310806 14 H 4.499734 3.258376 4.202630 2.176720 2.903807 15 C 3.377047 3.676559 4.083815 4.623710 4.919508 16 C 3.335969 2.190419 2.573601 2.739089 2.726886 17 C 3.830847 2.923615 3.651507 3.086774 3.229403 18 H 4.360805 4.675706 4.964109 5.602278 5.774933 19 H 3.891872 2.321765 2.357420 2.650603 2.259813 20 H 4.739595 3.624904 4.410129 3.346526 3.361298 21 H 2.754663 3.678200 4.127788 4.784041 5.292243 22 O 3.937266 3.784918 4.473391 4.282510 4.569758 23 O 3.078977 2.823353 2.943156 3.859483 3.976817 11 12 13 14 15 11 H 0.000000 12 C 2.176286 0.000000 13 H 2.877008 1.105004 0.000000 14 H 2.270610 1.112926 1.763751 0.000000 15 C 5.598908 4.623242 4.955432 5.581783 0.000000 16 C 3.793954 3.125188 3.323279 4.205767 2.299965 17 C 4.177567 2.745884 2.768363 3.806282 2.299807 18 H 6.606557 5.604661 5.816687 6.595234 1.096595 19 H 3.615803 3.411917 3.493633 4.459901 3.251908 20 H 4.401896 2.644760 2.275448 3.634857 3.251979 21 H 5.633029 4.770744 5.307352 5.592951 1.098030 22 O 5.320597 3.848276 3.987228 4.794708 1.454365 23 O 4.807465 4.306066 4.646194 5.324960 1.454398 16 17 18 19 20 16 C 0.000000 17 C 1.379912 0.000000 18 H 3.059059 3.059749 0.000000 19 H 1.071618 2.257405 3.875765 0.000000 20 H 2.257756 1.070838 3.878729 2.861887 0.000000 21 H 2.944034 2.941542 1.868354 3.907584 3.902334 22 O 2.281631 1.411176 2.076710 3.306534 2.066116 23 O 1.410479 2.281006 2.077213 2.066626 3.307243 21 22 23 21 H 0.000000 22 O 2.079574 0.000000 23 O 2.082652 2.329127 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 -0.998923 -1.364255 -0.328329 2 1 0 -0.827589 -2.433786 -0.216506 3 6 0 -0.570055 -0.699617 -1.446922 4 1 0 -0.054027 -1.214797 -2.252376 5 6 0 -0.587074 0.728752 -1.435930 6 1 0 -0.087666 1.269508 -2.234789 7 6 0 -1.017139 1.366492 -0.301920 8 1 0 -0.871438 2.439590 -0.180264 9 6 0 -2.075198 0.756096 0.584491 10 1 0 -1.978744 1.115969 1.625378 11 1 0 -3.060361 1.132453 0.232941 12 6 0 -2.081002 -0.785155 0.548949 13 1 0 -2.027475 -1.193757 1.574236 14 1 0 -3.055640 -1.136343 0.142315 15 6 0 2.391064 -0.012021 -0.332677 16 6 0 0.635816 0.700442 0.971678 17 6 0 0.628025 -0.679387 0.984681 18 1 0 3.441296 -0.013185 -0.017191 19 1 0 0.256317 1.449299 1.637680 20 1 0 0.235832 -1.412431 1.659606 21 1 0 2.200470 -0.026184 -1.413947 22 8 0 1.737478 -1.167256 0.261828 23 8 0 1.747015 1.161703 0.235520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9482392 1.0852389 0.9960685 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3800083778 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003013 0.000535 0.000855 Ang= 0.36 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) = -0.815727214689E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9998 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 0.003474370 0.013895160 0.008128251 2 1 0.000300837 -0.000006525 0.000256700 3 6 0.000437756 0.000487283 0.000637844 4 1 0.000184118 -0.000143493 -0.000133432 5 6 -0.000301055 0.000217703 -0.000535575 6 1 -0.000014194 -0.000009050 0.000041866 7 6 -0.002615980 0.017248963 0.001061812 8 1 -0.000064050 0.000086692 -0.000121894 9 6 -0.000215746 0.000077764 0.000194825 10 1 0.000107210 0.000099921 -0.000268791 11 1 -0.000007618 0.000005004 -0.000075930 12 6 0.000181513 0.000573583 0.000300852 13 1 0.000245388 -0.000182190 -0.000059853 14 1 0.000009951 -0.000328430 -0.000202591 15 6 0.000321790 -0.000069745 0.000118682 16 6 0.003616549 -0.016979885 -0.000929912 17 6 -0.004396226 -0.014167078 -0.008451539 18 1 -0.000053527 0.000042568 -0.000027636 19 1 -0.000291916 -0.000219613 -0.000078197 20 1 0.000168502 0.000078032 0.000143837 21 1 -0.000696387 -0.000471445 0.000062191 22 8 0.000057796 -0.000174886 -0.000068727 23 8 -0.000449080 -0.000060333 0.000007217 ------------------------------------------------------------------- Cartesian Forces: Max 0.017248963 RMS 0.004125072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017831865 RMS 0.002065313 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -3.58D-05 DEPred=-1.72D-05 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 8.70D-02 DXNew= 3.9255D+00 2.6095D-01 Trust test= 2.08D+00 RLast= 8.70D-02 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00158 0.00428 0.00617 0.01293 0.01593 Eigenvalues --- 0.01827 0.02075 0.02171 0.02446 0.02605 Eigenvalues --- 0.03076 0.03358 0.03718 0.03893 0.04647 Eigenvalues --- 0.05380 0.05584 0.05946 0.06144 0.07625 Eigenvalues --- 0.09254 0.09478 0.09625 0.09776 0.10960 Eigenvalues --- 0.12736 0.14192 0.14466 0.14561 0.15088 Eigenvalues --- 0.15160 0.15669 0.17268 0.19825 0.20485 Eigenvalues --- 0.21990 0.23628 0.27892 0.30043 0.30714 Eigenvalues --- 0.31608 0.32267 0.32700 0.32845 0.32907 Eigenvalues --- 0.33729 0.34013 0.34354 0.35160 0.35203 Eigenvalues --- 0.35449 0.37076 0.37549 0.37743 0.41157 Eigenvalues --- 0.44462 0.46730 0.51603 0.56747 0.59314 Eigenvalues --- 0.722901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.60844489D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.60436 -1.71886 -0.22549 0.37070 -0.03071 Iteration 1 RMS(Cart)= 0.01404708 RMS(Int)= 0.00011668 Iteration 2 RMS(Cart)= 0.00012777 RMS(Int)= 0.00004137 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004137 Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00036 0.00232 -0.00028 0.00204 2.05980 R2 2.58894 -0.00003 -0.00050 0.00041 -0.00009 2.58885 R3 2.85084 0.00021 -0.00044 0.00032 -0.00013 2.85071 R4 4.15740 0.01530 0.00000 0.00000 0.00000 4.15740 R5 2.05316 -0.00012 -0.00005 -0.00016 -0.00022 2.05294 R6 2.69950 0.00048 0.00083 0.00000 0.00086 2.70036 R7 5.07015 0.00048 0.04053 0.02058 0.06108 5.13122 R8 5.83463 0.00150 -0.01453 -0.00028 -0.01480 5.81983 R9 2.05277 0.00002 0.00021 -0.00017 0.00004 2.05281 R10 2.58944 -0.00001 0.00009 -0.00015 -0.00004 2.58940 R11 2.05934 0.00014 0.00070 -0.00027 0.00043 2.05977 R12 2.85204 0.00015 -0.00007 -0.00039 -0.00048 2.85157 R13 4.13929 0.01783 0.00000 0.00000 0.00000 4.13929 R14 2.08920 0.00022 0.00016 0.00001 0.00017 2.08937 R15 2.10072 0.00002 0.00068 -0.00012 0.00056 2.10129 R16 2.91334 0.00025 -0.00007 0.00055 0.00045 2.91379 R17 2.08816 0.00031 0.00147 0.00006 0.00153 2.08969 R18 2.10313 -0.00034 -0.00199 0.00021 -0.00178 2.10135 R19 2.07227 -0.00002 -0.00038 0.00011 -0.00028 2.07199 R20 2.07498 -0.00005 0.00111 -0.00068 0.00047 2.07544 R21 2.74835 -0.00006 -0.00078 0.00019 -0.00056 2.74779 R22 2.74841 0.00010 0.00154 -0.00048 0.00107 2.74948 R23 2.60766 -0.00007 0.00038 -0.00037 0.00001 2.60767 R24 2.02506 0.00001 0.00006 -0.00012 -0.00006 2.02500 R25 2.66542 0.00039 0.00074 0.00011 0.00086 2.66628 R26 2.02359 0.00016 0.00048 0.00003 0.00051 2.02410 R27 2.66674 -0.00029 -0.00136 0.00016 -0.00122 2.66552 A1 2.10724 0.00006 -0.00240 0.00014 -0.00222 2.10503 A2 2.01548 -0.00014 -0.00277 0.00005 -0.00268 2.01280 A3 2.10960 0.00006 0.00576 -0.00066 0.00502 2.11462 A4 2.12226 -0.00035 -0.00095 0.00037 -0.00056 2.12170 A5 2.06584 0.00008 -0.00162 0.00064 -0.00102 2.06483 A6 2.07772 0.00035 0.00229 -0.00109 0.00121 2.07893 A7 1.52815 0.00253 -0.00270 -0.00176 -0.00441 1.52373 A8 1.22877 0.00281 0.00106 0.00076 0.00183 1.23061 A9 0.72447 -0.00022 0.00011 -0.00071 -0.00069 0.72378 A10 2.07901 0.00001 0.00054 -0.00024 0.00032 2.07933 A11 2.06630 -0.00012 -0.00019 -0.00022 -0.00043 2.06586 A12 2.11907 0.00010 -0.00004 0.00025 0.00021 2.11929 A13 2.10450 0.00002 0.00020 0.00015 0.00038 2.10488 A14 2.11514 0.00003 -0.00113 -0.00103 -0.00225 2.11289 A15 2.01133 -0.00007 -0.00021 0.00035 0.00018 2.01151 A16 1.93923 0.00001 0.00275 -0.00027 0.00254 1.94177 A17 1.87405 -0.00005 -0.00122 -0.00077 -0.00196 1.87209 A18 1.97515 0.00008 0.00042 0.00015 0.00041 1.97556 A19 1.83885 -0.00008 -0.00185 0.00016 -0.00170 1.83715 A20 1.92566 0.00002 -0.00120 0.00119 0.00003 1.92569 A21 1.90481 0.00000 0.00091 -0.00054 0.00043 1.90524 A22 1.97629 -0.00009 -0.00118 0.00016 -0.00118 1.97510 A23 1.94215 -0.00002 -0.00169 0.00009 -0.00156 1.94059 A24 1.86978 0.00009 0.00348 -0.00018 0.00335 1.87313 A25 1.92634 0.00011 -0.00043 0.00021 -0.00018 1.92616 A26 1.90412 -0.00002 0.00140 -0.00014 0.00129 1.90542 A27 1.83874 -0.00007 -0.00137 -0.00019 -0.00158 1.83717 A28 2.03704 -0.00026 0.00082 -0.00084 -0.00010 2.03694 A29 1.88804 0.00009 0.00202 -0.00063 0.00141 1.88945 A30 1.88869 -0.00015 -0.00131 -0.00003 -0.00134 1.88735 A31 1.89050 -0.00010 0.00011 0.00024 0.00042 1.89091 A32 1.89469 0.00040 -0.00079 0.00060 -0.00014 1.89455 A33 1.85702 0.00005 -0.00101 0.00083 -0.00026 1.85675 A34 2.33355 0.00036 0.00125 0.00028 0.00153 2.33508 A35 1.91386 -0.00022 -0.00064 0.00025 -0.00038 1.91347 A36 1.95502 -0.00019 -0.00114 -0.00042 -0.00157 1.95345 A37 2.33577 0.00005 0.00062 0.00023 0.00086 2.33663 A38 1.91392 0.00028 0.00012 0.00032 0.00042 1.91434 A39 1.95425 -0.00024 -0.00055 -0.00039 -0.00093 1.95333 A40 2.04800 0.00041 -0.01297 -0.00489 -0.01772 2.03028 A41 1.51088 -0.00012 0.01327 0.00477 0.01807 1.52895 A42 1.53705 0.00077 0.00248 -0.00191 0.00048 1.53753 A43 1.86302 -0.00001 0.00218 -0.00076 0.00148 1.86450 A44 1.86383 -0.00006 0.00088 -0.00053 0.00037 1.86420 D1 0.00472 0.00026 -0.00315 -0.00191 -0.00506 -0.00033 D2 -2.93575 -0.00027 -0.00179 -0.00131 -0.00313 -2.93888 D3 -2.78446 0.00034 -0.00459 -0.00034 -0.00494 -2.78940 D4 0.55825 -0.00019 -0.00323 0.00026 -0.00301 0.55524 D5 2.92008 0.00011 0.01700 0.00469 0.02169 2.94176 D6 0.73827 0.00005 0.01985 0.00421 0.02407 0.76234 D7 -1.26304 0.00010 0.02038 0.00448 0.02485 -1.23819 D8 -0.55637 0.00007 0.01833 0.00322 0.02156 -0.53481 D9 -2.73818 0.00001 0.02118 0.00274 0.02395 -2.71424 D10 1.54369 0.00005 0.02171 0.00302 0.02472 1.56842 D11 -1.86302 -0.00090 -0.00667 -0.00322 -0.00987 -1.87289 D12 -1.18757 -0.00140 -0.00483 -0.00283 -0.00770 -1.19527 D13 1.07612 -0.00041 -0.00848 -0.00363 -0.01206 1.06406 D14 1.75157 -0.00090 -0.00663 -0.00323 -0.00990 1.74168 D15 2.95017 0.00019 -0.00300 -0.00205 -0.00503 2.94514 D16 0.01269 0.00024 -0.00460 -0.00097 -0.00558 0.00711 D17 0.00446 -0.00024 -0.00132 -0.00164 -0.00295 0.00150 D18 -2.93302 -0.00019 -0.00292 -0.00056 -0.00350 -2.93652 D19 0.77486 0.00113 0.00768 0.00281 0.01051 0.78538 D20 -0.31984 -0.00009 0.00271 -0.00022 0.00244 -0.31739 D21 -1.69849 -0.00073 0.00554 0.00399 0.00960 -1.68889 D22 0.16737 -0.00079 0.00706 0.00311 0.01014 0.17750 D23 0.21284 0.00002 -0.00034 0.00055 0.00023 0.21307 D24 2.07869 -0.00004 0.00117 -0.00033 0.00077 2.07946 D25 2.93966 -0.00002 0.00233 -0.00025 0.00212 2.94178 D26 -0.55969 -0.00013 -0.00148 -0.00191 -0.00335 -0.56304 D27 0.00708 0.00004 0.00062 0.00092 0.00155 0.00863 D28 2.79092 -0.00007 -0.00319 -0.00074 -0.00393 2.78699 D29 2.68634 0.00012 0.01774 0.00666 0.02440 2.71073 D30 -1.59450 0.00001 0.01627 0.00628 0.02258 -1.57192 D31 0.50863 0.00003 0.01684 0.00517 0.02203 0.53066 D32 -0.79505 0.00003 0.01421 0.00506 0.01927 -0.77578 D33 1.20729 -0.00008 0.01275 0.00468 0.01745 1.22475 D34 -2.97276 -0.00006 0.01332 0.00357 0.01691 -2.95585 D35 0.03341 0.00003 -0.02396 -0.00523 -0.02917 0.00424 D36 2.22373 0.00002 -0.02746 -0.00481 -0.03227 2.19145 D37 -2.04701 -0.00002 -0.02855 -0.00500 -0.03353 -2.08054 D38 -2.15164 -0.00006 -0.02698 -0.00592 -0.03287 -2.18451 D39 0.03868 -0.00007 -0.03047 -0.00551 -0.03598 0.00270 D40 2.05113 -0.00010 -0.03157 -0.00569 -0.03723 2.01390 D41 2.11896 0.00002 -0.02461 -0.00648 -0.03109 2.08787 D42 -1.97391 0.00002 -0.02810 -0.00607 -0.03419 -2.00810 D43 0.03854 -0.00002 -0.02919 -0.00625 -0.03544 0.00310 D44 2.61941 0.00000 -0.00190 -0.00133 -0.00330 2.61611 D45 0.48473 0.00015 -0.00525 -0.00009 -0.00543 0.47930 D46 -1.52486 -0.00006 -0.00370 -0.00150 -0.00527 -1.53013 D47 -2.59181 0.00037 -0.00469 -0.00107 -0.00583 -2.59765 D48 2.17394 -0.00041 -0.01112 -0.00059 -0.01174 2.16221 D49 -0.36862 0.00003 -0.00225 -0.00239 -0.00474 -0.37336 D50 -1.88605 -0.00074 -0.00869 -0.00190 -0.01064 -1.89669 D51 1.66546 0.00047 -0.00364 -0.00115 -0.00483 1.66063 D52 0.14803 -0.00030 -0.01008 -0.00066 -0.01073 0.13730 D53 -2.17110 0.00015 0.00630 0.00079 0.00710 -2.16400 D54 1.88565 0.00031 0.00670 0.00147 0.00823 1.89387 D55 -0.14563 0.00021 0.00750 0.00047 0.00795 -0.13768 D56 0.00810 0.00026 -0.00234 -0.00013 -0.00248 0.00562 D57 -2.66816 0.00005 -0.00270 -0.00049 -0.00319 -2.67135 D58 2.68049 0.00004 -0.00423 0.00005 -0.00418 2.67631 D59 0.00424 -0.00016 -0.00458 -0.00031 -0.00490 -0.00066 D60 0.08986 -0.00004 -0.00193 -0.00014 -0.00206 0.08780 D61 2.87111 -0.00004 -0.00268 0.00016 -0.00254 2.86857 D62 -1.59455 0.00017 -0.00545 -0.00379 -0.00924 -1.60379 D63 -0.09654 0.00029 0.00903 0.00066 0.00972 -0.08682 D64 1.90361 -0.00003 -0.00601 -0.00420 -0.01022 1.89339 D65 -2.88156 0.00008 0.00847 0.00025 0.00874 -2.87282 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.060115 0.001800 NO RMS Displacement 0.014046 0.001200 NO Predicted change in Energy=-2.227266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680470 1.800326 1.086187 2 1 0 -0.010608 1.347585 1.817223 3 6 0 -1.967905 2.122959 1.425615 4 1 0 -2.356097 1.938855 2.423421 5 6 0 -2.876241 2.475266 0.380264 6 1 0 -3.936252 2.553277 0.604618 7 6 0 -2.418144 2.465122 -0.911103 8 1 0 -3.113197 2.543792 -1.747035 9 6 0 -0.984475 2.810209 -1.231329 10 1 0 -0.664945 2.350633 -2.184819 11 1 0 -0.940292 3.907466 -1.406010 12 6 0 -0.003369 2.437644 -0.101677 13 1 0 0.806954 1.794559 -0.492374 14 1 0 0.503047 3.358878 0.260785 15 6 0 -3.278015 -0.748487 0.647875 16 6 0 -2.083615 0.302865 -1.014398 17 6 0 -1.194246 -0.033929 -0.014514 18 1 0 -3.619458 -1.789319 0.600054 19 1 0 -1.982051 0.493132 -2.064053 20 1 0 -0.136709 -0.201663 0.012944 21 1 0 -3.808321 -0.086594 1.345647 22 8 0 -1.867028 -0.747611 0.999200 23 8 0 -3.368568 -0.180263 -0.688478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090002 0.000000 3 C 1.369961 2.141395 0.000000 4 H 2.148281 2.493671 1.086372 0.000000 5 C 2.403182 3.398289 1.428970 2.175494 0.000000 6 H 3.376235 4.281914 2.175684 2.486453 1.086298 7 C 2.729585 3.806427 2.404173 3.376368 1.370251 8 H 3.807631 4.874516 3.399192 4.281571 2.141552 9 C 2.546206 3.518716 2.915270 3.999725 2.507629 10 H 3.317010 4.177392 3.845097 4.925995 3.388955 11 H 3.273926 4.219779 3.501222 4.532601 2.998311 12 C 1.508529 2.206912 2.508196 3.487153 2.913259 13 H 2.168944 2.490469 3.389155 4.304366 3.845879 14 H 2.123931 2.594541 2.998321 3.855926 3.494944 15 C 3.665489 4.054237 3.250611 3.350269 3.259696 16 C 2.936608 3.661540 3.046276 3.816976 2.700494 17 C 2.200000 2.581635 2.706415 3.344443 3.046476 18 H 4.664711 4.934112 4.326095 4.338205 4.334439 19 H 3.650600 4.436326 3.851535 4.729424 3.271563 20 H 2.335698 2.381490 3.279144 3.913809 3.847845 21 H 3.662136 4.086793 2.876743 2.715326 2.892034 22 O 2.812022 2.916385 2.903821 3.079722 3.433442 23 O 3.781275 4.459680 3.425796 3.898676 2.904553 6 7 8 9 10 6 H 0.000000 7 C 2.147053 0.000000 8 H 2.491542 1.089986 0.000000 9 C 3.485643 1.508986 2.206442 0.000000 10 H 4.303891 2.170061 2.494575 1.105645 0.000000 11 H 3.853859 2.123520 2.587938 1.111953 1.762410 12 C 3.997474 2.546972 3.519872 1.541911 2.187403 13 H 4.927175 3.320579 4.183672 2.187880 2.310860 14 H 4.524886 3.271923 4.215795 2.177192 2.891668 15 C 3.367015 3.673836 4.074537 4.632067 4.945384 16 C 3.334342 2.190419 2.572655 2.746260 2.752428 17 C 3.820413 2.923534 3.650841 3.100607 3.267493 18 H 4.354137 4.671939 4.953885 5.608275 5.798608 19 H 3.896782 2.325557 2.363303 2.656583 2.280277 20 H 4.730360 3.629125 4.415261 3.367239 3.409312 21 H 2.744887 3.679234 4.119078 4.796497 5.318371 22 O 3.915768 3.778179 4.464087 4.290949 4.602401 23 O 3.076785 2.819739 2.933638 3.862837 3.994251 11 12 13 14 15 11 H 0.000000 12 C 2.177036 0.000000 13 H 2.889979 1.105814 0.000000 14 H 2.272088 1.111984 1.762584 0.000000 15 C 5.600115 4.629963 4.945121 5.596134 0.000000 16 C 3.801802 3.117333 3.294397 4.201920 2.301105 17 C 4.187522 2.744896 2.752548 3.803647 2.300314 18 H 6.607237 5.606758 5.799198 6.604095 1.096449 19 H 3.629871 3.398121 3.455783 4.448942 3.252029 20 H 4.420873 2.645157 2.265115 3.626039 3.251148 21 H 5.634689 4.790008 5.312045 5.624597 1.098277 22 O 5.321054 3.851104 3.979649 4.798517 1.454068 23 O 4.808420 4.303758 4.623133 5.330668 1.454963 16 17 18 19 20 16 C 0.000000 17 C 1.379918 0.000000 18 H 3.056550 3.056262 0.000000 19 H 1.071584 2.258105 3.871453 0.000000 20 H 2.258412 1.071109 3.872324 2.863904 0.000000 21 H 2.948915 2.947236 1.868382 3.911189 3.907695 22 O 2.281444 1.410530 2.077374 3.306992 2.065131 23 O 1.410936 2.281077 2.076613 2.065937 3.307168 21 22 23 21 H 0.000000 22 O 2.079804 0.000000 23 O 2.083224 2.329112 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008793 -1.364760 -0.318579 2 1 0 -0.848005 -2.436617 -0.202941 3 6 0 -0.575188 -0.711553 -1.442011 4 1 0 -0.062950 -1.236841 -2.243190 5 6 0 -0.580263 0.717405 -1.439397 6 1 0 -0.073134 1.249588 -2.239176 7 6 0 -1.010330 1.364814 -0.310906 8 1 0 -0.858264 2.437881 -0.194839 9 6 0 -2.080581 0.767412 0.569272 10 1 0 -2.005704 1.146885 1.605054 11 1 0 -3.060323 1.134849 0.193061 12 6 0 -2.081757 -0.774482 0.562319 13 1 0 -2.010266 -1.163948 1.594807 14 1 0 -3.060847 -1.137200 0.179793 15 6 0 2.396831 -0.009239 -0.328308 16 6 0 0.635095 0.698128 0.972076 17 6 0 0.629376 -0.681747 0.981380 18 1 0 3.443896 -0.010705 -0.002957 19 1 0 0.254646 1.445779 1.638837 20 1 0 0.239756 -1.418042 1.654685 21 1 0 2.216551 -0.018067 -1.411652 22 8 0 1.736995 -1.166358 0.254793 23 8 0 1.747794 1.162678 0.239387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9502817 1.0838180 0.9943500 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3033692634 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002722 0.000310 0.000789 Ang= 0.33 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) = -0.819836421829E-02 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9998 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 0.003937943 0.013877641 0.008785278 2 1 0.000024177 0.000044714 -0.000066106 3 6 0.000366244 0.000583870 0.000002594 4 1 0.000099325 -0.000060262 -0.000135744 5 6 -0.000266558 0.000139078 -0.000124524 6 1 0.000042390 -0.000036845 0.000060352 7 6 -0.002820141 0.017300456 0.000843550 8 1 -0.000004991 -0.000015975 -0.000030394 9 6 0.000090973 -0.000008111 0.000049374 10 1 -0.000072613 -0.000064793 -0.000084687 11 1 0.000043169 -0.000021631 -0.000001458 12 6 -0.000046493 0.000112841 -0.000074893 13 1 0.000039660 -0.000006313 -0.000002079 14 1 -0.000026825 -0.000035290 -0.000018315 15 6 0.000137377 0.000467438 -0.000314823 16 6 0.003429383 -0.016923737 -0.000735213 17 6 -0.004089712 -0.014143200 -0.008802474 18 1 -0.000029467 -0.000060081 0.000070760 19 1 -0.000135308 -0.000068999 -0.000001680 20 1 0.000091266 0.000064437 0.000075273 21 1 -0.000514837 -0.000521147 -0.000034021 22 8 0.000025619 -0.000524462 0.000265837 23 8 -0.000320578 -0.000099631 0.000273394 ------------------------------------------------------------------- Cartesian Forces: Max 0.017300456 RMS 0.004149982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017522972 RMS 0.002037397 Search for a local minimum. Step number 19 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 13 14 15 16 17 18 19 DE= -4.11D-05 DEPred=-2.23D-05 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 3.9255D+00 4.5274D-01 Trust test= 1.84D+00 RLast= 1.51D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00130 0.00428 0.00627 0.01232 0.01560 Eigenvalues --- 0.01838 0.02060 0.02192 0.02421 0.02559 Eigenvalues --- 0.02970 0.03245 0.03719 0.03907 0.04510 Eigenvalues --- 0.05013 0.05498 0.05918 0.06043 0.07637 Eigenvalues --- 0.09211 0.09459 0.09636 0.09787 0.10978 Eigenvalues --- 0.12645 0.13980 0.14208 0.14629 0.15048 Eigenvalues --- 0.15161 0.15666 0.16704 0.19976 0.20664 Eigenvalues --- 0.22223 0.23924 0.28058 0.30091 0.30682 Eigenvalues --- 0.31836 0.32448 0.32513 0.32817 0.32900 Eigenvalues --- 0.33842 0.34297 0.34941 0.35166 0.35240 Eigenvalues --- 0.35816 0.37089 0.37555 0.37806 0.41061 Eigenvalues --- 0.43992 0.46134 0.51718 0.56843 0.60415 Eigenvalues --- 0.741881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.15980747D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84943 -1.38753 0.21853 0.44755 -0.12798 Iteration 1 RMS(Cart)= 0.00779631 RMS(Int)= 0.00004436 Iteration 2 RMS(Cart)= 0.00003665 RMS(Int)= 0.00003417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003417 Iteration 1 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05980 -0.00005 0.00103 -0.00056 0.00047 2.06027 R2 2.58885 -0.00027 0.00008 -0.00036 -0.00027 2.58858 R3 2.85071 0.00011 0.00033 -0.00013 0.00020 2.85091 R4 4.15740 0.01520 0.00000 0.00000 0.00000 4.15740 R5 2.05294 -0.00036 -0.00021 -0.00009 -0.00029 2.05265 R6 2.70036 0.00017 0.00059 0.00009 0.00068 2.70104 R7 5.13122 0.00034 0.03336 0.01306 0.04641 5.17763 R8 5.81983 0.00182 0.00760 0.00086 0.00850 5.82833 R9 2.05281 -0.00003 -0.00003 -0.00008 -0.00011 2.05270 R10 2.58940 -0.00002 -0.00022 0.00025 0.00002 2.58942 R11 2.05977 0.00003 0.00027 -0.00012 0.00015 2.05992 R12 2.85157 0.00011 -0.00023 0.00032 0.00008 2.85165 R13 4.13929 0.01752 0.00000 0.00000 0.00000 4.13929 R14 2.08937 0.00008 0.00039 -0.00024 0.00015 2.08952 R15 2.10129 -0.00002 0.00019 0.00003 0.00023 2.10151 R16 2.91379 0.00011 0.00023 -0.00040 -0.00016 2.91363 R17 2.08969 0.00003 0.00100 -0.00037 0.00063 2.09031 R18 2.10135 -0.00005 -0.00113 0.00031 -0.00082 2.10053 R19 2.07199 0.00006 -0.00011 0.00037 0.00026 2.07225 R20 2.07544 -0.00022 -0.00006 -0.00018 -0.00025 2.07519 R21 2.74779 0.00002 -0.00021 0.00041 0.00014 2.74794 R22 2.74948 -0.00015 0.00016 -0.00058 -0.00041 2.74907 R23 2.60767 -0.00029 -0.00035 0.00003 -0.00032 2.60735 R24 2.02500 -0.00002 -0.00016 0.00010 -0.00006 2.02494 R25 2.66628 0.00031 0.00116 0.00018 0.00136 2.66764 R26 2.02410 0.00008 0.00050 0.00001 0.00051 2.02462 R27 2.66552 0.00002 -0.00052 0.00064 0.00010 2.66562 A1 2.10503 0.00020 -0.00058 0.00022 -0.00036 2.10467 A2 2.01280 0.00006 -0.00136 0.00015 -0.00121 2.01159 A3 2.11462 -0.00023 0.00149 -0.00024 0.00125 2.11587 A4 2.12170 -0.00033 0.00039 -0.00097 -0.00056 2.12114 A5 2.06483 0.00043 -0.00024 0.00047 0.00023 2.06506 A6 2.07893 -0.00003 -0.00038 0.00019 -0.00021 2.07871 A7 1.52373 0.00222 -0.00098 -0.00043 -0.00136 1.52238 A8 1.23061 0.00268 0.00069 0.00020 0.00092 1.23152 A9 0.72378 -0.00024 -0.00195 -0.00042 -0.00233 0.72145 A10 2.07933 0.00000 -0.00027 -0.00005 -0.00032 2.07901 A11 2.06586 -0.00017 -0.00038 -0.00006 -0.00044 2.06542 A12 2.11929 0.00014 0.00045 0.00037 0.00082 2.12011 A13 2.10488 0.00008 0.00031 0.00038 0.00070 2.10557 A14 2.11289 -0.00011 -0.00108 -0.00012 -0.00119 2.11170 A15 2.01151 0.00003 0.00006 0.00043 0.00050 2.01201 A16 1.94177 -0.00007 0.00062 0.00007 0.00069 1.94246 A17 1.87209 -0.00005 -0.00055 0.00011 -0.00044 1.87165 A18 1.97556 0.00012 0.00013 0.00000 0.00014 1.97570 A19 1.83715 0.00002 -0.00104 0.00031 -0.00073 1.83641 A20 1.92569 0.00006 0.00057 -0.00013 0.00044 1.92613 A21 1.90524 -0.00009 0.00014 -0.00035 -0.00021 1.90503 A22 1.97510 0.00004 -0.00064 0.00049 -0.00013 1.97497 A23 1.94059 -0.00008 -0.00074 0.00017 -0.00056 1.94003 A24 1.87313 0.00006 0.00183 -0.00068 0.00115 1.87427 A25 1.92616 0.00007 -0.00004 0.00014 0.00010 1.92626 A26 1.90542 -0.00009 0.00069 -0.00049 0.00019 1.90561 A27 1.83717 0.00000 -0.00105 0.00031 -0.00074 1.83643 A28 2.03694 -0.00032 -0.00088 -0.00078 -0.00170 2.03523 A29 1.88945 0.00001 0.00031 -0.00050 -0.00014 1.88932 A30 1.88735 -0.00010 -0.00058 0.00052 -0.00007 1.88728 A31 1.89091 -0.00006 0.00090 0.00049 0.00131 1.89222 A32 1.89455 0.00044 0.00030 0.00020 0.00063 1.89517 A33 1.85675 0.00006 0.00002 0.00014 0.00011 1.85687 A34 2.33508 0.00019 0.00174 -0.00021 0.00153 2.33661 A35 1.91347 -0.00015 -0.00050 0.00018 -0.00031 1.91316 A36 1.95345 -0.00007 -0.00199 0.00003 -0.00197 1.95148 A37 2.33663 0.00006 0.00080 0.00030 0.00112 2.33775 A38 1.91434 0.00022 0.00054 -0.00027 0.00023 1.91458 A39 1.95333 -0.00015 -0.00102 0.00007 -0.00094 1.95239 A40 2.03028 0.00053 -0.00718 -0.00349 -0.01064 2.01964 A41 1.52895 -0.00027 0.00567 0.00244 0.00808 1.53702 A42 1.53753 0.00092 -0.00415 -0.00013 -0.00433 1.53319 A43 1.86450 -0.00011 0.00026 0.00010 0.00045 1.86496 A44 1.86420 0.00002 0.00012 0.00025 0.00039 1.86459 D1 -0.00033 0.00019 -0.00336 -0.00043 -0.00379 -0.00412 D2 -2.93888 -0.00021 -0.00200 0.00130 -0.00071 -2.93959 D3 -2.78940 0.00010 -0.00158 -0.00091 -0.00247 -2.79187 D4 0.55524 -0.00030 -0.00022 0.00082 0.00060 0.55585 D5 2.94176 0.00005 0.01011 0.00182 0.01193 2.95369 D6 0.76234 -0.00001 0.01123 0.00111 0.01234 0.77468 D7 -1.23819 0.00000 0.01182 0.00104 0.01287 -1.22532 D8 -0.53481 0.00017 0.00853 0.00228 0.01081 -0.52400 D9 -2.71424 0.00011 0.00965 0.00158 0.01122 -2.70301 D10 1.56842 0.00012 0.01024 0.00151 0.01175 1.58017 D11 -1.87289 -0.00089 -0.00084 0.00017 -0.00069 -1.87358 D12 -1.19527 -0.00130 -0.00231 0.00000 -0.00228 -1.19756 D13 1.06406 -0.00043 -0.00219 -0.00154 -0.00374 1.06032 D14 1.74168 -0.00085 -0.00367 -0.00171 -0.00533 1.73634 D15 2.94514 0.00018 -0.00407 -0.00160 -0.00567 2.93947 D16 0.00711 0.00026 -0.00307 -0.00302 -0.00608 0.00103 D17 0.00150 -0.00018 -0.00284 0.00022 -0.00262 -0.00112 D18 -2.93652 -0.00009 -0.00183 -0.00119 -0.00304 -2.93956 D19 0.78538 0.00125 -0.00140 -0.00028 -0.00160 0.78378 D20 -0.31739 -0.00014 -0.00266 -0.00092 -0.00355 -0.32094 D21 -1.68889 -0.00041 0.00349 0.00158 0.00511 -1.68378 D22 0.17750 -0.00055 0.00389 0.00157 0.00539 0.18289 D23 0.21307 0.00001 0.00245 0.00091 0.00337 0.21644 D24 2.07946 -0.00013 0.00285 0.00090 0.00365 2.08311 D25 2.94178 -0.00008 0.00061 -0.00031 0.00030 2.94208 D26 -0.56304 -0.00008 -0.00163 0.00203 0.00041 -0.56263 D27 0.00863 0.00003 0.00173 -0.00171 0.00002 0.00865 D28 2.78699 0.00003 -0.00051 0.00064 0.00012 2.78712 D29 2.71073 0.00003 0.01131 0.00103 0.01233 2.72307 D30 -1.57192 -0.00002 0.01007 0.00150 0.01157 -1.56036 D31 0.53066 -0.00009 0.00995 0.00114 0.01109 0.54175 D32 -0.77578 0.00004 0.00925 0.00325 0.01250 -0.76328 D33 1.22475 0.00000 0.00801 0.00372 0.01173 1.23648 D34 -2.95585 -0.00007 0.00789 0.00336 0.01125 -2.94460 D35 0.00424 0.00011 -0.01240 -0.00295 -0.01536 -0.01113 D36 2.19145 0.00008 -0.01389 -0.00224 -0.01613 2.17532 D37 -2.08054 0.00007 -0.01478 -0.00207 -0.01686 -2.09740 D38 -2.18451 0.00006 -0.01378 -0.00295 -0.01673 -2.20125 D39 0.00270 0.00004 -0.01526 -0.00224 -0.01750 -0.01480 D40 2.01390 0.00002 -0.01616 -0.00207 -0.01823 1.99567 D41 2.08787 0.00006 -0.01292 -0.00305 -0.01598 2.07189 D42 -2.00810 0.00003 -0.01441 -0.00234 -0.01674 -2.02484 D43 0.00310 0.00002 -0.01530 -0.00217 -0.01747 -0.01437 D44 2.61611 -0.00004 0.00450 0.00047 0.00486 2.62097 D45 0.47930 0.00022 0.00400 0.00129 0.00520 0.48450 D46 -1.53013 -0.00005 0.00335 0.00077 0.00405 -1.52608 D47 -2.59765 0.00047 -0.00588 -0.00157 -0.00754 -2.60518 D48 2.16221 -0.00043 -0.00326 -0.00217 -0.00544 2.15676 D49 -0.37336 0.00003 -0.00617 -0.00255 -0.00888 -0.38224 D50 -1.89669 -0.00086 -0.00356 -0.00315 -0.00679 -1.90348 D51 1.66063 0.00055 -0.00537 -0.00200 -0.00745 1.65319 D52 0.13730 -0.00035 -0.00275 -0.00260 -0.00535 0.13195 D53 -2.16400 0.00022 0.00311 0.00232 0.00541 -2.15860 D54 1.89387 0.00039 0.00439 0.00280 0.00717 1.90104 D55 -0.13768 0.00021 0.00319 0.00206 0.00527 -0.13241 D56 0.00562 0.00020 0.00413 -0.00071 0.00342 0.00904 D57 -2.67135 -0.00010 0.00351 -0.00095 0.00256 -2.66879 D58 2.67631 0.00009 0.00137 -0.00069 0.00071 2.67702 D59 -0.00066 -0.00021 0.00075 -0.00093 -0.00016 -0.00082 D60 0.08780 -0.00001 -0.00248 -0.00073 -0.00323 0.08457 D61 2.86857 -0.00001 -0.00360 -0.00079 -0.00439 2.86418 D62 -1.60379 0.00034 -0.00338 -0.00027 -0.00360 -1.60739 D63 -0.08682 0.00035 0.00129 0.00224 0.00350 -0.08332 D64 1.89339 0.00008 -0.00428 -0.00055 -0.00478 1.88861 D65 -2.87282 0.00008 0.00039 0.00196 0.00232 -2.87050 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.030233 0.001800 NO RMS Displacement 0.007798 0.001200 NO Predicted change in Energy=-7.113054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678519 1.804195 1.085208 2 1 0 -0.006905 1.356111 1.817875 3 6 0 -1.965074 2.128600 1.425694 4 1 0 -2.351272 1.947255 2.424609 5 6 0 -2.876261 2.475125 0.380402 6 1 0 -3.936228 2.548986 0.606083 7 6 0 -2.418842 2.464747 -0.911215 8 1 0 -3.114155 2.539047 -1.747431 9 6 0 -0.986420 2.815492 -1.231076 10 1 0 -0.667597 2.366631 -2.189986 11 1 0 -0.945029 3.914610 -1.395185 12 6 0 -0.002274 2.434522 -0.107002 13 1 0 0.799592 1.782869 -0.501868 14 1 0 0.515822 3.350533 0.250832 15 6 0 -3.281874 -0.752502 0.644343 16 6 0 -2.079232 0.303085 -1.010289 17 6 0 -1.195011 -0.034714 -0.006420 18 1 0 -3.619407 -1.794461 0.590562 19 1 0 -1.974441 0.491962 -2.059847 20 1 0 -0.137458 -0.202941 0.027328 21 1 0 -3.819927 -0.096526 1.341565 22 8 0 -1.872930 -0.748228 1.004059 23 8 0 -3.366566 -0.179697 -0.690198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090250 0.000000 3 C 1.369816 2.141255 0.000000 4 H 2.147688 2.492716 1.086216 0.000000 5 C 2.403533 3.398784 1.429327 2.175556 0.000000 6 H 3.375936 4.281469 2.175760 2.486202 1.086240 7 C 2.729607 3.807157 2.404172 3.376401 1.370260 8 H 3.807384 4.875013 3.399643 4.282303 2.142044 9 C 2.546114 3.519283 2.913420 3.997586 2.506833 10 H 3.323153 4.185764 3.848798 4.930023 3.390702 11 H 3.267603 4.213045 3.491086 4.520932 2.992404 12 C 1.508637 2.206388 2.509050 3.487732 2.915307 13 H 2.168887 2.492743 3.387979 4.303397 3.843112 14 H 2.124569 2.589708 3.004708 3.861958 3.505618 15 C 3.675394 4.068028 3.262701 3.365123 3.263704 16 C 2.933673 3.660863 3.046235 3.817830 2.699451 17 C 2.200000 2.583417 2.706266 3.342909 3.045575 18 H 4.673737 4.947987 4.338740 4.355724 4.338871 19 H 3.645921 4.433360 3.850670 4.729716 3.271242 20 H 2.332477 2.377761 3.275926 3.907847 3.846784 21 H 3.680613 4.108061 2.898059 2.739886 2.903056 22 O 2.819232 2.927899 2.909022 3.084218 3.433021 23 O 3.783318 4.465027 3.430658 3.905992 2.904250 6 7 8 9 10 6 H 0.000000 7 C 2.147499 0.000000 8 H 2.492977 1.090064 0.000000 9 C 3.485334 1.509028 2.206876 0.000000 10 H 4.305254 2.170655 2.492234 1.105727 0.000000 11 H 3.849321 2.123311 2.592558 1.112072 1.762077 12 C 3.999698 2.547051 3.519337 1.541824 2.187712 13 H 4.923665 3.315243 4.176200 2.188125 2.311528 14 H 4.537558 3.278296 4.222357 2.176937 2.885505 15 C 3.365928 3.676313 4.072224 4.638630 4.959522 16 C 3.332442 2.190419 2.571764 2.748668 2.764529 17 C 3.816404 2.926383 3.652188 3.109174 3.288249 18 H 4.355015 4.673066 4.949826 5.612723 5.810277 19 H 3.897068 2.325667 2.363706 2.657412 2.288922 20 H 4.726385 3.633474 4.419162 3.378647 3.435147 21 H 2.748308 3.687571 4.121439 4.809065 5.336309 22 O 3.909886 3.780146 4.462904 4.299050 4.621374 23 O 3.074179 2.817821 2.927972 3.863781 4.002198 11 12 13 14 15 11 H 0.000000 12 C 2.176893 0.000000 13 H 2.895865 1.106146 0.000000 14 H 2.271925 1.111551 1.762003 0.000000 15 C 5.603789 4.634374 4.939663 5.604663 0.000000 16 C 3.804954 3.110098 3.276565 4.196627 2.301830 17 C 4.193842 2.744060 2.743631 3.801713 2.300807 18 H 6.609764 5.608435 5.789494 6.609576 1.096585 19 H 3.635379 3.387711 3.433511 4.439829 3.251263 20 H 4.430569 2.644340 2.258662 3.619932 3.251165 21 H 5.643054 4.804064 5.316985 5.645409 1.098146 22 O 5.325357 3.855348 3.977014 4.803471 1.454145 23 O 4.808762 4.300317 4.609122 5.331135 1.454744 16 17 18 19 20 16 C 0.000000 17 C 1.379749 0.000000 18 H 3.055252 3.054635 0.000000 19 H 1.071553 2.258641 3.867597 0.000000 20 H 2.259026 1.071381 3.869643 2.865955 0.000000 21 H 2.953122 2.951453 1.867404 3.914299 3.911409 22 O 2.281539 1.410584 2.077442 3.306946 2.064752 23 O 1.411654 2.281277 2.076473 2.065206 3.307949 21 22 23 21 H 0.000000 22 O 2.080727 0.000000 23 O 2.083391 2.329095 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012458 -1.364331 -0.319403 2 1 0 -0.855829 -2.437401 -0.207002 3 6 0 -0.580784 -0.710823 -1.443228 4 1 0 -0.071437 -1.236584 -2.245727 5 6 0 -0.580074 0.718495 -1.438265 6 1 0 -0.069376 1.249599 -2.236410 7 6 0 -1.009998 1.365257 -0.309338 8 1 0 -0.854577 2.437583 -0.190173 9 6 0 -2.084196 0.768542 0.566560 10 1 0 -2.019151 1.154119 1.600838 11 1 0 -3.062515 1.130469 0.181068 12 6 0 -2.080077 -0.773277 0.567631 13 1 0 -1.997651 -1.157309 1.601693 14 1 0 -3.061224 -1.141400 0.196982 15 6 0 2.401845 -0.003810 -0.325519 16 6 0 0.633170 0.691867 0.973035 17 6 0 0.632094 -0.687879 0.975920 18 1 0 3.446899 -0.003589 0.006686 19 1 0 0.251923 1.436283 1.642901 20 1 0 0.244121 -1.429661 1.644570 21 1 0 2.230519 -0.007810 -1.410211 22 8 0 1.741913 -1.165703 0.248093 23 8 0 1.745733 1.163384 0.243211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9511998 1.0822182 0.9927241 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2158465034 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000777 -0.000150 -0.000176 Ang= -0.09 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) = -0.821613181478E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9998 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 0.004178400 0.014089060 0.008882076 2 1 -0.000061925 0.000017818 -0.000130646 3 6 0.000091862 0.000348330 -0.000245682 4 1 0.000038445 -0.000010274 -0.000040023 5 6 -0.000025296 0.000168905 0.000010181 6 1 0.000047441 -0.000019450 0.000026491 7 6 -0.002855142 0.017233587 0.000870159 8 1 0.000026850 0.000003299 0.000039610 9 6 0.000061153 -0.000031103 -0.000073451 10 1 -0.000121629 -0.000130678 0.000021595 11 1 0.000015193 -0.000030470 0.000008778 12 6 -0.000041597 -0.000110868 -0.000161914 13 1 -0.000044214 0.000061016 0.000016401 14 1 -0.000001641 0.000110643 0.000076491 15 6 0.000148475 0.000433331 -0.000347785 16 6 0.002977287 -0.017180846 -0.000722651 17 6 -0.003998369 -0.014200634 -0.008807869 18 1 0.000003610 -0.000069238 0.000065177 19 1 0.000016193 0.000025741 0.000026261 20 1 -0.000027088 0.000023432 0.000024939 21 1 -0.000362086 -0.000378192 -0.000039359 22 8 -0.000012176 -0.000312563 0.000269965 23 8 -0.000053744 -0.000040844 0.000231255 ------------------------------------------------------------------- Cartesian Forces: Max 0.017233587 RMS 0.004173335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017416422 RMS 0.002034436 Search for a local minimum. Step number 20 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 13 14 15 16 17 18 19 20 DE= -1.78D-05 DEPred=-7.11D-06 R= 2.50D+00 TightC=F SS= 1.41D+00 RLast= 8.66D-02 DXNew= 3.9255D+00 2.5970D-01 Trust test= 2.50D+00 RLast= 8.66D-02 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00121 0.00377 0.00683 0.01147 0.01574 Eigenvalues --- 0.01845 0.01968 0.02184 0.02284 0.02502 Eigenvalues --- 0.02831 0.03180 0.03634 0.03892 0.04228 Eigenvalues --- 0.04858 0.05485 0.05946 0.06014 0.07646 Eigenvalues --- 0.09087 0.09380 0.09638 0.09785 0.10470 Eigenvalues --- 0.12294 0.14138 0.14233 0.14975 0.15030 Eigenvalues --- 0.15144 0.15667 0.16628 0.19880 0.20721 Eigenvalues --- 0.22548 0.23707 0.27970 0.30150 0.30742 Eigenvalues --- 0.31685 0.32350 0.32769 0.32864 0.33098 Eigenvalues --- 0.33827 0.34319 0.34846 0.35167 0.35252 Eigenvalues --- 0.35967 0.37203 0.37507 0.37778 0.41043 Eigenvalues --- 0.44599 0.45934 0.51637 0.56296 0.57943 Eigenvalues --- 0.752661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.02238106D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78450 -0.74657 -0.53866 0.68805 -0.18731 Iteration 1 RMS(Cart)= 0.00473588 RMS(Int)= 0.00001327 Iteration 2 RMS(Cart)= 0.00001309 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000957 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06027 -0.00013 -0.00014 -0.00012 -0.00026 2.06001 R2 2.58858 -0.00026 0.00001 -0.00002 -0.00001 2.58857 R3 2.85091 0.00005 0.00027 0.00031 0.00058 2.85149 R4 4.15740 0.01528 0.00000 0.00000 0.00000 4.15740 R5 2.05265 -0.00047 -0.00028 0.00007 -0.00020 2.05245 R6 2.70104 -0.00010 0.00038 -0.00029 0.00009 2.70112 R7 5.17763 0.00024 0.02927 0.00754 0.03681 5.21444 R8 5.82833 0.00188 0.01020 -0.00182 0.00838 5.83671 R9 2.05270 -0.00004 -0.00014 -0.00011 -0.00025 2.05244 R10 2.58942 -0.00018 0.00003 -0.00018 -0.00016 2.58926 R11 2.05992 -0.00005 -0.00005 -0.00009 -0.00014 2.05979 R12 2.85165 0.00000 0.00003 0.00006 0.00009 2.85174 R13 4.13929 0.01742 0.00000 0.00000 0.00000 4.13929 R14 2.08952 0.00000 0.00010 -0.00014 -0.00003 2.08949 R15 2.10151 -0.00003 0.00000 0.00006 0.00005 2.10156 R16 2.91363 0.00012 0.00008 -0.00010 -0.00001 2.91361 R17 2.09031 -0.00007 0.00017 -0.00018 -0.00001 2.09031 R18 2.10053 0.00012 -0.00018 0.00029 0.00010 2.10063 R19 2.07225 0.00006 0.00029 0.00016 0.00045 2.07269 R20 2.07519 -0.00019 -0.00049 -0.00013 -0.00063 2.07457 R21 2.74794 -0.00006 0.00028 -0.00009 0.00018 2.74811 R22 2.74907 -0.00015 -0.00066 -0.00050 -0.00116 2.74790 R23 2.60735 -0.00029 -0.00031 -0.00039 -0.00069 2.60665 R24 2.02494 -0.00002 -0.00004 -0.00001 -0.00005 2.02489 R25 2.66764 0.00001 0.00085 -0.00024 0.00061 2.66825 R26 2.02462 -0.00003 0.00028 -0.00017 0.00011 2.02473 R27 2.66562 -0.00001 0.00040 -0.00015 0.00025 2.66587 A1 2.10467 0.00019 0.00027 0.00015 0.00041 2.10508 A2 2.01159 0.00012 -0.00030 0.00012 -0.00018 2.01140 A3 2.11587 -0.00027 -0.00034 -0.00007 -0.00041 2.11547 A4 2.12114 -0.00037 -0.00025 0.00055 0.00030 2.12144 A5 2.06506 0.00049 0.00059 0.00005 0.00065 2.06571 A6 2.07871 -0.00005 -0.00071 -0.00053 -0.00124 2.07747 A7 1.52238 0.00208 -0.00138 0.00078 -0.00062 1.52176 A8 1.23152 0.00252 0.00003 0.00045 0.00047 1.23199 A9 0.72145 -0.00027 -0.00198 0.00003 -0.00194 0.71951 A10 2.07901 0.00003 -0.00035 -0.00013 -0.00048 2.07853 A11 2.06542 -0.00015 -0.00020 -0.00018 -0.00039 2.06503 A12 2.12011 0.00010 0.00064 0.00000 0.00064 2.12074 A13 2.10557 0.00006 0.00047 -0.00008 0.00038 2.10596 A14 2.11170 -0.00009 -0.00081 -0.00003 -0.00082 2.11088 A15 2.01201 0.00003 0.00044 -0.00008 0.00036 2.01237 A16 1.94246 -0.00007 -0.00004 -0.00008 -0.00013 1.94233 A17 1.87165 -0.00009 -0.00024 0.00010 -0.00014 1.87151 A18 1.97570 0.00013 0.00005 -0.00008 0.00000 1.97570 A19 1.83641 0.00006 -0.00019 0.00023 0.00005 1.83646 A20 1.92613 0.00005 0.00077 -0.00030 0.00047 1.92660 A21 1.90503 -0.00009 -0.00043 0.00017 -0.00027 1.90475 A22 1.97497 0.00000 0.00025 -0.00019 0.00009 1.97506 A23 1.94003 -0.00007 -0.00003 0.00003 0.00000 1.94003 A24 1.87427 0.00006 -0.00005 0.00012 0.00006 1.87433 A25 1.92626 0.00007 0.00031 -0.00026 0.00004 1.92630 A26 1.90561 -0.00008 -0.00025 0.00014 -0.00012 1.90549 A27 1.83643 0.00001 -0.00029 0.00021 -0.00008 1.83634 A28 2.03523 -0.00031 -0.00153 -0.00053 -0.00205 2.03318 A29 1.88932 0.00004 -0.00058 -0.00032 -0.00089 1.88842 A30 1.88728 -0.00017 0.00023 0.00016 0.00039 1.88766 A31 1.89222 -0.00014 0.00092 0.00070 0.00159 1.89381 A32 1.89517 0.00053 0.00074 -0.00007 0.00068 1.89585 A33 1.85687 0.00007 0.00038 0.00012 0.00050 1.85737 A34 2.33661 0.00005 0.00088 -0.00024 0.00064 2.33725 A35 1.91316 -0.00012 -0.00006 0.00009 0.00003 1.91318 A36 1.95148 0.00006 -0.00120 0.00011 -0.00109 1.95039 A37 2.33775 0.00001 0.00072 0.00016 0.00088 2.33863 A38 1.91458 0.00021 0.00015 0.00000 0.00015 1.91473 A39 1.95239 -0.00012 -0.00062 -0.00021 -0.00083 1.95156 A40 2.01964 0.00064 -0.00554 -0.00294 -0.00852 2.01112 A41 1.53702 -0.00024 0.00392 0.00171 0.00561 1.54263 A42 1.53319 0.00109 -0.00369 0.00004 -0.00364 1.52955 A43 1.86496 -0.00016 -0.00018 -0.00001 -0.00018 1.86478 A44 1.86459 0.00004 0.00006 0.00007 0.00013 1.86472 D1 -0.00412 0.00022 -0.00219 0.00043 -0.00176 -0.00588 D2 -2.93959 -0.00020 -0.00008 0.00008 0.00000 -2.93959 D3 -2.79187 0.00006 -0.00087 -0.00027 -0.00113 -2.79300 D4 0.55585 -0.00036 0.00124 -0.00062 0.00063 0.55648 D5 2.95369 0.00003 0.00626 -0.00176 0.00450 2.95819 D6 0.77468 -0.00001 0.00567 -0.00129 0.00438 0.77906 D7 -1.22532 -0.00003 0.00607 -0.00163 0.00444 -1.22088 D8 -0.52400 0.00020 0.00512 -0.00110 0.00401 -0.51999 D9 -2.70301 0.00016 0.00453 -0.00063 0.00389 -2.69912 D10 1.58017 0.00014 0.00492 -0.00096 0.00396 1.58413 D11 -1.87358 -0.00085 0.00039 0.00006 0.00045 -1.87313 D12 -1.19756 -0.00128 -0.00111 -0.00014 -0.00124 -1.19880 D13 1.06032 -0.00036 -0.00159 0.00048 -0.00111 1.05921 D14 1.73634 -0.00080 -0.00309 0.00028 -0.00280 1.73354 D15 2.93947 0.00020 -0.00372 0.00033 -0.00339 2.93608 D16 0.00103 0.00031 -0.00426 0.00202 -0.00224 -0.00121 D17 -0.00112 -0.00017 -0.00171 -0.00014 -0.00185 -0.00297 D18 -2.93956 -0.00005 -0.00226 0.00155 -0.00070 -2.94027 D19 0.78378 0.00121 -0.00225 -0.00051 -0.00275 0.78103 D20 -0.32094 -0.00010 -0.00302 -0.00027 -0.00327 -0.32421 D21 -1.68378 -0.00040 0.00338 -0.00023 0.00314 -1.68064 D22 0.18289 -0.00060 0.00316 -0.00032 0.00284 0.18574 D23 0.21644 -0.00001 0.00248 0.00047 0.00295 0.21939 D24 2.08311 -0.00021 0.00226 0.00038 0.00264 2.08576 D25 2.94208 -0.00011 0.00042 -0.00110 -0.00070 2.94138 D26 -0.56263 -0.00010 0.00086 -0.00174 -0.00089 -0.56352 D27 0.00865 0.00002 -0.00002 0.00064 0.00061 0.00926 D28 2.78712 0.00003 0.00042 0.00001 0.00043 2.78754 D29 2.72307 -0.00001 0.00653 -0.00059 0.00593 2.72900 D30 -1.56036 -0.00003 0.00615 -0.00030 0.00584 -1.55452 D31 0.54175 -0.00012 0.00549 -0.00007 0.00540 0.54715 D32 -0.76328 0.00001 0.00697 -0.00120 0.00578 -0.75751 D33 1.23648 -0.00001 0.00659 -0.00090 0.00568 1.24216 D34 -2.94460 -0.00010 0.00593 -0.00067 0.00525 -2.93935 D35 -0.01113 0.00015 -0.00764 0.00138 -0.00627 -0.01739 D36 2.17532 0.00011 -0.00724 0.00108 -0.00617 2.16916 D37 -2.09740 0.00012 -0.00756 0.00126 -0.00631 -2.10371 D38 -2.20125 0.00010 -0.00824 0.00178 -0.00646 -2.20771 D39 -0.01480 0.00007 -0.00784 0.00148 -0.00637 -0.02116 D40 1.99567 0.00008 -0.00816 0.00166 -0.00651 1.98916 D41 2.07189 0.00006 -0.00820 0.00157 -0.00663 2.06527 D42 -2.02484 0.00002 -0.00780 0.00127 -0.00653 -2.03137 D43 -0.01437 0.00003 -0.00812 0.00145 -0.00667 -0.02105 D44 2.62097 -0.00013 0.00349 0.00018 0.00365 2.62462 D45 0.48450 0.00016 0.00461 0.00042 0.00502 0.48952 D46 -1.52608 -0.00014 0.00329 -0.00005 0.00323 -1.52284 D47 -2.60518 0.00056 -0.00444 -0.00117 -0.00562 -2.61081 D48 2.15676 -0.00051 -0.00181 -0.00173 -0.00353 2.15323 D49 -0.38224 0.00011 -0.00612 -0.00158 -0.00773 -0.38997 D50 -1.90348 -0.00096 -0.00349 -0.00214 -0.00564 -1.90911 D51 1.65319 0.00070 -0.00461 -0.00126 -0.00589 1.64730 D52 0.13195 -0.00037 -0.00198 -0.00182 -0.00380 0.12815 D53 -2.15860 0.00025 0.00284 0.00185 0.00469 -2.15391 D54 1.90104 0.00039 0.00410 0.00246 0.00654 1.90758 D55 -0.13241 0.00024 0.00247 0.00162 0.00409 -0.12832 D56 0.00904 0.00010 0.00281 -0.00049 0.00232 0.01136 D57 -2.66879 -0.00017 0.00231 -0.00029 0.00202 -2.66677 D58 2.67702 0.00008 0.00135 -0.00054 0.00081 2.67783 D59 -0.00082 -0.00019 0.00085 -0.00034 0.00052 -0.00030 D60 0.08457 -0.00004 -0.00209 -0.00081 -0.00291 0.08166 D61 2.86418 -0.00005 -0.00266 -0.00095 -0.00361 2.86056 D62 -1.60739 0.00026 -0.00221 -0.00044 -0.00263 -1.61002 D63 -0.08332 0.00035 0.00078 0.00137 0.00214 -0.08118 D64 1.88861 0.00004 -0.00292 -0.00038 -0.00329 1.88533 D65 -2.87050 0.00013 0.00007 0.00143 0.00148 -2.86902 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.018654 0.001800 NO RMS Displacement 0.004736 0.001200 NO Predicted change in Energy=-5.164759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676491 1.806323 1.084806 2 1 0 -0.003937 1.360126 1.817556 3 6 0 -1.962315 2.132791 1.426069 4 1 0 -2.347984 1.953602 2.425461 5 6 0 -2.875420 2.476790 0.381553 6 1 0 -3.935013 2.548832 0.608928 7 6 0 -2.419468 2.464617 -0.910480 8 1 0 -3.115475 2.536175 -1.746264 9 6 0 -0.987752 2.817412 -1.231478 10 1 0 -0.670472 2.372358 -2.192651 11 1 0 -0.947429 3.917197 -1.391515 12 6 0 -0.001553 2.433368 -0.110263 13 1 0 0.796595 1.778423 -0.507201 14 1 0 0.521221 3.347705 0.245212 15 6 0 -3.284676 -0.755475 0.640762 16 6 0 -2.076314 0.303417 -1.007397 17 6 0 -1.195849 -0.035214 -0.001016 18 1 0 -3.618915 -1.798504 0.582497 19 1 0 -1.968813 0.491585 -2.056778 20 1 0 -0.138430 -0.203714 0.037200 21 1 0 -3.828922 -0.105043 1.337849 22 8 0 -1.877286 -0.749324 1.006860 23 8 0 -3.365309 -0.178746 -0.691668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090112 0.000000 3 C 1.369812 2.141383 0.000000 4 H 2.147774 2.493255 1.086110 0.000000 5 C 2.404033 3.399185 1.429374 2.174736 0.000000 6 H 3.375758 4.281024 2.175396 2.484503 1.086107 7 C 2.729924 3.807476 2.403862 3.375610 1.370178 8 H 3.807399 4.874995 3.399440 4.281556 2.142138 9 C 2.546440 3.519685 2.912221 3.996198 2.506228 10 H 3.325983 4.189349 3.849855 4.931163 3.391051 11 H 3.265175 4.210336 3.486098 4.515149 2.989262 12 C 1.508946 2.206432 2.509034 3.487953 2.915970 13 H 2.169159 2.494057 3.387432 4.303438 3.842043 14 H 2.124922 2.588151 3.006392 3.863852 3.509166 15 C 3.682745 4.077237 3.272220 3.376631 3.268366 16 C 2.931816 3.659473 3.046533 3.818564 2.700241 17 C 2.200000 2.583570 2.706342 3.342244 3.045896 18 H 4.680272 4.956851 4.348679 4.369219 4.344111 19 H 3.642552 4.430075 3.850171 4.729876 3.272374 20 H 2.329643 2.373469 3.273342 3.903835 3.846400 21 H 3.695290 4.123997 2.915459 2.759364 2.913680 22 O 2.824768 2.935378 2.913684 3.088656 3.434399 23 O 3.784983 4.468015 3.434589 3.911310 2.905798 6 7 8 9 10 6 H 0.000000 7 C 2.147688 0.000000 8 H 2.493738 1.089992 0.000000 9 C 3.485050 1.509078 2.207103 0.000000 10 H 4.305487 2.170591 2.490811 1.105710 0.000000 11 H 3.847057 2.123272 2.594897 1.112100 1.762116 12 C 4.000334 2.547084 3.519031 1.541817 2.188039 13 H 4.922133 3.313089 4.172980 2.188143 2.312096 14 H 4.541862 3.280720 4.224940 2.176884 2.883507 15 C 3.367848 3.677489 4.069580 4.641838 4.964437 16 C 3.333040 2.190419 2.571185 2.748700 2.767985 17 C 3.814754 2.928058 3.652794 3.113650 3.297832 18 H 4.358893 4.673526 4.946314 5.614285 5.812990 19 H 3.899255 2.325928 2.364657 2.655762 2.289424 20 H 4.724132 3.636099 4.421598 3.384980 3.448398 21 H 2.754203 3.693872 4.122717 4.818135 5.345817 22 O 3.907739 3.781477 4.461761 4.303839 4.630138 23 O 3.075027 2.816000 2.923249 3.862788 4.002903 11 12 13 14 15 11 H 0.000000 12 C 2.176704 0.000000 13 H 2.897928 1.106143 0.000000 14 H 2.271592 1.111606 1.761988 0.000000 15 C 5.605956 4.638066 4.939153 5.610472 0.000000 16 C 3.805436 3.105829 3.267943 4.193317 2.301699 17 C 4.197232 2.744481 2.741411 3.801723 2.300838 18 H 6.610809 5.610166 5.786067 6.613467 1.096822 19 H 3.636017 3.380762 3.421202 4.433605 3.250135 20 H 4.435945 2.644746 2.258210 3.618146 3.250783 21 H 5.650739 4.815528 5.324196 5.660306 1.097814 22 O 5.328533 3.859517 3.978885 4.808180 1.454239 23 O 4.807565 4.298375 4.602823 5.330921 1.454128 16 17 18 19 20 16 C 0.000000 17 C 1.379382 0.000000 18 H 3.053760 3.053019 0.000000 19 H 1.071524 2.258573 3.864339 0.000000 20 H 2.259150 1.071441 3.867102 2.866790 0.000000 21 H 2.956121 2.954744 1.866137 3.916563 3.914225 22 O 2.281470 1.410717 2.077049 3.306677 2.064353 23 O 1.411975 2.281263 2.076398 2.064720 3.308265 21 22 23 21 H 0.000000 22 O 2.081714 0.000000 23 O 2.083101 2.329114 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015330 -1.364559 -0.318644 2 1 0 -0.860798 -2.437868 -0.206963 3 6 0 -0.585945 -0.711322 -1.443496 4 1 0 -0.078888 -1.237069 -2.247311 5 6 0 -0.581905 0.718038 -1.438603 6 1 0 -0.069790 1.247395 -2.236818 7 6 0 -1.009253 1.365341 -0.309108 8 1 0 -0.850985 2.437084 -0.189112 9 6 0 -2.084787 0.770252 0.566340 10 1 0 -2.022215 1.159129 1.599517 11 1 0 -3.062573 1.130218 0.177591 12 6 0 -2.079660 -0.771548 0.571557 13 1 0 -1.992608 -1.152767 1.606278 14 1 0 -3.062271 -1.141195 0.206174 15 6 0 2.405318 -0.000098 -0.323705 16 6 0 0.632414 0.687793 0.972997 17 6 0 0.634260 -0.691587 0.972078 18 1 0 3.448992 0.000871 0.013582 19 1 0 0.250671 1.430027 1.644953 20 1 0 0.247453 -1.436752 1.637732 21 1 0 2.241479 -0.001108 -1.409224 22 8 0 1.745701 -1.165295 0.243776 23 8 0 1.744407 1.163818 0.244613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9516233 1.0810031 0.9915806 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1531503912 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000265 -0.000297 -0.000021 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) = -0.822528319549E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9998 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 0.004138806 0.014352545 0.008714264 2 1 -0.000051112 -0.000004363 -0.000091619 3 6 0.000037069 0.000170801 -0.000217460 4 1 0.000081526 -0.000021104 0.000073874 5 6 0.000071587 0.000043961 0.000021104 6 1 -0.000015109 0.000028203 0.000002937 7 6 -0.002805003 0.017276775 0.000819692 8 1 0.000011039 0.000012079 0.000024467 9 6 0.000031743 -0.000046251 -0.000079215 10 1 -0.000088236 -0.000143824 0.000049412 11 1 0.000002542 -0.000031786 -0.000009279 12 6 -0.000058863 -0.000161280 -0.000055675 13 1 -0.000051709 0.000055243 0.000024557 14 1 -0.000024800 0.000073376 0.000073132 15 6 0.000094422 0.000075703 -0.000125729 16 6 0.002608538 -0.017207194 -0.000939270 17 6 -0.003780883 -0.014325825 -0.008587975 18 1 0.000009013 -0.000051237 0.000023953 19 1 0.000088533 0.000092009 0.000013143 20 1 -0.000027660 -0.000010433 -0.000019405 21 1 -0.000258095 -0.000166962 0.000036626 22 8 -0.000053411 -0.000039147 0.000217904 23 8 0.000040064 0.000028711 0.000030561 ------------------------------------------------------------------- Cartesian Forces: Max 0.017276775 RMS 0.004176448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017324727 RMS 0.002034597 Search for a local minimum. Step number 21 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 14 15 16 17 18 19 20 21 DE= -9.15D-06 DEPred=-5.16D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-02 DXNew= 3.9255D+00 1.5583D-01 Trust test= 1.77D+00 RLast= 5.19D-02 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00126 0.00356 0.00664 0.00904 0.01599 Eigenvalues --- 0.01849 0.01940 0.02183 0.02361 0.02530 Eigenvalues --- 0.02799 0.03189 0.03528 0.03885 0.04085 Eigenvalues --- 0.04795 0.05477 0.05910 0.06029 0.07645 Eigenvalues --- 0.08852 0.09337 0.09658 0.09775 0.10171 Eigenvalues --- 0.12263 0.14183 0.14308 0.14947 0.15074 Eigenvalues --- 0.15144 0.15661 0.17179 0.19657 0.20617 Eigenvalues --- 0.22332 0.23816 0.27779 0.30079 0.30674 Eigenvalues --- 0.31225 0.32286 0.32737 0.32880 0.33008 Eigenvalues --- 0.33912 0.34228 0.34567 0.35171 0.35267 Eigenvalues --- 0.35527 0.37208 0.37548 0.37769 0.41298 Eigenvalues --- 0.44880 0.46230 0.51824 0.53556 0.57872 Eigenvalues --- 0.729021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.92771767D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72491 -0.56901 -0.50961 0.63736 -0.28364 Iteration 1 RMS(Cart)= 0.00276349 RMS(Int)= 0.00000816 Iteration 2 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000589 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06001 -0.00009 -0.00054 0.00005 -0.00049 2.05952 R2 2.58857 -0.00035 -0.00014 -0.00002 -0.00016 2.58841 R3 2.85149 -0.00009 0.00035 -0.00020 0.00015 2.85164 R4 4.15740 0.01539 0.00000 0.00000 0.00000 4.15740 R5 2.05245 -0.00047 -0.00009 0.00010 0.00002 2.05247 R6 2.70112 -0.00007 -0.00008 0.00021 0.00012 2.70125 R7 5.21444 0.00015 0.01926 0.00716 0.02642 5.24086 R8 5.83671 0.00186 0.00555 -0.00136 0.00417 5.84089 R9 2.05244 0.00002 -0.00019 0.00008 -0.00010 2.05234 R10 2.58926 -0.00012 -0.00005 0.00003 -0.00003 2.58923 R11 2.05979 -0.00003 -0.00017 0.00003 -0.00014 2.05964 R12 2.85174 -0.00004 0.00022 -0.00013 0.00009 2.85183 R13 4.13929 0.01732 0.00000 0.00000 0.00000 4.13929 R14 2.08949 -0.00001 -0.00014 0.00008 -0.00006 2.08943 R15 2.10156 -0.00003 0.00001 -0.00011 -0.00010 2.10146 R16 2.91361 0.00008 -0.00026 0.00028 0.00002 2.91363 R17 2.09031 -0.00008 -0.00030 -0.00001 -0.00031 2.09000 R18 2.10063 0.00007 0.00038 -0.00007 0.00031 2.10094 R19 2.07269 0.00004 0.00041 0.00009 0.00050 2.07319 R20 2.07457 -0.00007 -0.00047 0.00023 -0.00023 2.07434 R21 2.74811 -0.00005 0.00025 0.00006 0.00032 2.74843 R22 2.74790 0.00007 -0.00101 0.00024 -0.00078 2.74713 R23 2.60665 0.00001 -0.00046 0.00035 -0.00011 2.60654 R24 2.02489 0.00001 -0.00001 0.00007 0.00006 2.02495 R25 2.66825 -0.00009 0.00027 -0.00004 0.00023 2.66847 R26 2.02473 -0.00003 -0.00001 0.00000 -0.00001 2.02472 R27 2.66587 0.00001 0.00041 0.00019 0.00061 2.66648 A1 2.10508 0.00013 0.00052 -0.00001 0.00050 2.10558 A2 2.01140 0.00008 0.00022 -0.00006 0.00015 2.01156 A3 2.11547 -0.00016 -0.00077 -0.00012 -0.00088 2.11459 A4 2.12144 -0.00052 0.00003 -0.00042 -0.00039 2.12105 A5 2.06571 0.00042 0.00059 -0.00001 0.00059 2.06630 A6 2.07747 0.00018 -0.00082 0.00040 -0.00042 2.07705 A7 1.52176 0.00207 0.00034 0.00001 0.00034 1.52209 A8 1.23199 0.00245 0.00040 -0.00002 0.00039 1.23238 A9 0.71951 -0.00026 -0.00104 -0.00008 -0.00114 0.71838 A10 2.07853 0.00008 -0.00034 0.00011 -0.00023 2.07831 A11 2.06503 -0.00016 -0.00026 0.00015 -0.00010 2.06493 A12 2.12074 0.00006 0.00044 -0.00007 0.00037 2.12111 A13 2.10596 0.00006 0.00029 -0.00005 0.00023 2.10618 A14 2.11088 -0.00007 -0.00025 0.00026 0.00002 2.11091 A15 2.01237 0.00002 0.00030 -0.00014 0.00016 2.01252 A16 1.94233 -0.00004 -0.00033 -0.00014 -0.00048 1.94185 A17 1.87151 -0.00008 0.00021 -0.00017 0.00004 1.87155 A18 1.97570 0.00009 -0.00006 0.00010 0.00006 1.97575 A19 1.83646 0.00005 0.00035 0.00002 0.00037 1.83683 A20 1.92660 0.00004 0.00012 0.00008 0.00019 1.92679 A21 1.90475 -0.00007 -0.00026 0.00010 -0.00016 1.90459 A22 1.97506 0.00001 0.00026 0.00007 0.00034 1.97540 A23 1.94003 -0.00007 0.00020 0.00000 0.00019 1.94023 A24 1.87433 0.00004 -0.00042 -0.00031 -0.00073 1.87360 A25 1.92630 0.00008 -0.00002 0.00020 0.00017 1.92647 A26 1.90549 -0.00008 -0.00029 -0.00002 -0.00031 1.90518 A27 1.83634 0.00002 0.00025 0.00005 0.00030 1.83664 A28 2.03318 -0.00026 -0.00145 -0.00032 -0.00177 2.03141 A29 1.88842 0.00009 -0.00081 -0.00007 -0.00088 1.88754 A30 1.88766 -0.00023 0.00052 -0.00003 0.00049 1.88816 A31 1.89381 -0.00022 0.00109 0.00015 0.00125 1.89506 A32 1.89585 0.00058 0.00044 0.00012 0.00055 1.89640 A33 1.85737 0.00006 0.00034 0.00020 0.00054 1.85790 A34 2.33725 0.00000 0.00009 0.00002 0.00011 2.33736 A35 1.91318 -0.00013 0.00013 0.00007 0.00020 1.91338 A36 1.95039 0.00013 -0.00044 0.00026 -0.00018 1.95021 A37 2.33863 -0.00001 0.00053 0.00004 0.00057 2.33920 A38 1.91473 0.00018 -0.00005 -0.00001 -0.00006 1.91467 A39 1.95156 -0.00007 -0.00037 -0.00002 -0.00039 1.95118 A40 2.01112 0.00071 -0.00462 -0.00244 -0.00707 2.00405 A41 1.54263 -0.00019 0.00234 0.00178 0.00411 1.54675 A42 1.52955 0.00119 -0.00214 0.00042 -0.00171 1.52784 A43 1.86478 -0.00012 -0.00017 0.00004 -0.00015 1.86463 A44 1.86472 0.00006 0.00013 0.00005 0.00017 1.86489 D1 -0.00588 0.00027 -0.00054 -0.00057 -0.00111 -0.00699 D2 -2.93959 -0.00021 0.00067 -0.00050 0.00018 -2.93941 D3 -2.79300 0.00012 -0.00046 0.00008 -0.00039 -2.79339 D4 0.55648 -0.00036 0.00075 0.00015 0.00090 0.55738 D5 2.95819 0.00004 0.00045 -0.00044 0.00002 2.95820 D6 0.77906 -0.00001 0.00013 -0.00075 -0.00062 0.77843 D7 -1.22088 -0.00002 -0.00003 -0.00063 -0.00066 -1.22155 D8 -0.51999 0.00020 0.00046 -0.00104 -0.00058 -0.52057 D9 -2.69912 0.00015 0.00013 -0.00135 -0.00122 -2.70034 D10 1.58413 0.00014 -0.00003 -0.00124 -0.00126 1.58286 D11 -1.87313 -0.00080 0.00126 -0.00014 0.00113 -1.87200 D12 -1.19880 -0.00125 0.00007 -0.00024 -0.00017 -1.19897 D13 1.05921 -0.00029 0.00020 -0.00026 -0.00005 1.05916 D14 1.73354 -0.00074 -0.00098 -0.00036 -0.00135 1.73219 D15 2.93608 0.00022 -0.00186 0.00088 -0.00098 2.93510 D16 -0.00121 0.00030 -0.00107 -0.00015 -0.00122 -0.00244 D17 -0.00297 -0.00017 -0.00078 0.00105 0.00027 -0.00270 D18 -2.94027 -0.00009 0.00001 0.00002 0.00003 -2.94024 D19 0.78103 0.00115 -0.00268 -0.00056 -0.00324 0.77778 D20 -0.32421 -0.00006 -0.00237 -0.00048 -0.00285 -0.32707 D21 -1.68064 -0.00050 0.00116 0.00048 0.00163 -1.67900 D22 0.18574 -0.00066 0.00091 0.00042 0.00134 0.18708 D23 0.21939 -0.00004 0.00199 0.00058 0.00256 0.22195 D24 2.08576 -0.00020 0.00173 0.00052 0.00227 2.08803 D25 2.94138 -0.00009 -0.00116 0.00086 -0.00031 2.94107 D26 -0.56352 -0.00005 0.00002 0.00105 0.00106 -0.56246 D27 0.00926 -0.00001 -0.00025 -0.00023 -0.00048 0.00878 D28 2.78754 0.00003 0.00093 -0.00003 0.00089 2.78844 D29 2.72900 -0.00006 0.00095 -0.00183 -0.00088 2.72812 D30 -1.55452 -0.00006 0.00132 -0.00198 -0.00066 -1.55518 D31 0.54715 -0.00015 0.00110 -0.00190 -0.00080 0.54635 D32 -0.75751 -0.00002 0.00208 -0.00164 0.00044 -0.75707 D33 1.24216 -0.00002 0.00244 -0.00178 0.00066 1.24282 D34 -2.93935 -0.00011 0.00223 -0.00171 0.00052 -2.93884 D35 -0.01739 0.00013 -0.00108 0.00175 0.00067 -0.01672 D36 2.16916 0.00010 -0.00064 0.00195 0.00132 2.17047 D37 -2.10371 0.00012 -0.00052 0.00211 0.00159 -2.10212 D38 -2.20771 0.00008 -0.00070 0.00181 0.00111 -2.20660 D39 -0.02116 0.00006 -0.00025 0.00201 0.00176 -0.01941 D40 1.98916 0.00008 -0.00013 0.00217 0.00203 1.99119 D41 2.06527 0.00004 -0.00103 0.00167 0.00064 2.06591 D42 -2.03137 0.00001 -0.00059 0.00188 0.00129 -2.03008 D43 -0.02105 0.00003 -0.00047 0.00204 0.00157 -0.01948 D44 2.62462 -0.00017 0.00253 0.00041 0.00295 2.62757 D45 0.48952 0.00007 0.00376 0.00061 0.00438 0.49390 D46 -1.52284 -0.00019 0.00255 0.00023 0.00278 -1.52006 D47 -2.61081 0.00061 -0.00332 -0.00123 -0.00455 -2.61535 D48 2.15323 -0.00058 -0.00181 -0.00221 -0.00402 2.14921 D49 -0.38997 0.00020 -0.00495 -0.00158 -0.00651 -0.39648 D50 -1.90911 -0.00099 -0.00343 -0.00256 -0.00598 -1.91510 D51 1.64730 0.00080 -0.00371 -0.00126 -0.00496 1.64233 D52 0.12815 -0.00040 -0.00219 -0.00224 -0.00443 0.12372 D53 -2.15391 0.00025 0.00289 0.00225 0.00514 -2.14877 D54 1.90758 0.00034 0.00405 0.00260 0.00665 1.91423 D55 -0.12832 0.00027 0.00238 0.00226 0.00463 -0.12369 D56 0.01136 0.00004 0.00122 -0.00097 0.00024 0.01160 D57 -2.66677 -0.00020 0.00104 -0.00099 0.00005 -2.66672 D58 2.67783 0.00007 0.00051 0.00005 0.00055 2.67838 D59 -0.00030 -0.00018 0.00033 0.00003 0.00036 0.00006 D60 0.08166 -0.00007 -0.00170 -0.00146 -0.00316 0.07850 D61 2.86056 -0.00007 -0.00213 -0.00074 -0.00287 2.85770 D62 -1.61002 0.00019 -0.00058 -0.00058 -0.00116 -1.61118 D63 -0.08118 0.00035 0.00122 0.00141 0.00263 -0.07855 D64 1.88533 0.00000 -0.00095 -0.00061 -0.00156 1.88376 D65 -2.86902 0.00017 0.00085 0.00138 0.00223 -2.86679 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.014782 0.001800 NO RMS Displacement 0.002763 0.001200 NO Predicted change in Energy=-3.284434D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675230 1.807297 1.084938 2 1 0 -0.002369 1.361690 1.817380 3 6 0 -1.960432 2.135506 1.426537 4 1 0 -2.345537 1.957153 2.426308 5 6 0 -2.874625 2.478664 0.382607 6 1 0 -3.933869 2.551013 0.611250 7 6 0 -2.419831 2.465439 -0.909806 8 1 0 -3.116369 2.535991 -1.745134 9 6 0 -0.988016 2.816684 -1.232278 10 1 0 -0.672250 2.369920 -2.193121 11 1 0 -0.946847 3.916204 -1.393556 12 6 0 -0.001248 2.433249 -0.111340 13 1 0 0.796794 1.778371 -0.508142 14 1 0 0.521221 3.348185 0.243561 15 6 0 -3.286063 -0.757878 0.638422 16 6 0 -2.075695 0.304362 -1.005981 17 6 0 -1.196481 -0.034929 0.001193 18 1 0 -3.616762 -1.802093 0.576349 19 1 0 -1.967100 0.492893 -2.055218 20 1 0 -0.139184 -0.203753 0.041129 21 1 0 -3.835139 -0.112865 1.336565 22 8 0 -1.879482 -0.749370 1.008224 23 8 0 -3.365496 -0.177031 -0.691842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089853 0.000000 3 C 1.369728 2.141392 0.000000 4 H 2.147476 2.493152 1.086120 0.000000 5 C 2.404441 3.399420 1.429439 2.174538 0.000000 6 H 3.375829 4.280880 2.175268 2.483928 1.086052 7 C 2.730529 3.807877 2.403831 3.375430 1.370163 8 H 3.807816 4.875190 3.399423 4.281373 2.142197 9 C 2.546800 3.519790 2.911854 3.995862 2.506274 10 H 3.325993 4.189199 3.849193 4.930455 3.390672 11 H 3.265609 4.210426 3.485852 4.515039 2.989583 12 C 1.509023 2.206400 2.508409 3.487408 2.915878 13 H 2.169239 2.494060 3.387155 4.303162 3.842285 14 H 2.124558 2.587898 3.004767 3.862338 3.508158 15 C 3.687268 4.082298 3.278734 3.384157 3.272602 16 C 2.931221 3.658960 3.046887 3.819049 2.700751 17 C 2.200000 2.583599 2.706662 3.342140 3.046275 18 H 4.683905 4.961201 4.355564 4.378389 4.348928 19 H 3.641039 4.428543 3.849785 4.729836 3.272595 20 H 2.328348 2.371581 3.272374 3.902126 3.846375 21 H 3.706125 4.134686 2.928788 2.773343 2.923807 22 O 2.827128 2.938513 2.916171 3.090863 3.435390 23 O 3.785768 4.469282 3.436505 3.913811 2.906563 6 7 8 9 10 6 H 0.000000 7 C 2.147847 0.000000 8 H 2.494209 1.089915 0.000000 9 C 3.485288 1.509124 2.207192 0.000000 10 H 4.305282 2.170267 2.490379 1.105679 0.000000 11 H 3.847765 2.123303 2.595269 1.112047 1.762301 12 C 4.000189 2.547180 3.519065 1.541829 2.188165 13 H 4.922315 3.313619 4.173365 2.188153 2.312396 14 H 4.540760 3.280134 4.224527 2.176784 2.884233 15 C 3.371817 3.679285 4.069361 4.643063 4.963141 16 C 3.334020 2.190419 2.570898 2.747002 2.765047 17 C 3.814782 2.928882 3.653116 3.113938 3.297443 18 H 4.364780 4.674734 4.945568 5.613782 5.809114 19 H 3.900525 2.325483 2.364576 2.652516 2.284487 20 H 4.723707 3.637336 4.422732 3.386019 3.449612 21 H 2.762622 3.700938 4.126734 4.825695 5.350400 22 O 3.907765 3.782303 4.461442 4.304800 4.629901 23 O 3.076252 2.815039 2.920955 3.860935 3.999296 11 12 13 14 15 11 H 0.000000 12 C 2.176555 0.000000 13 H 2.897339 1.105978 0.000000 14 H 2.271127 1.111772 1.762191 0.000000 15 C 5.607843 4.640629 4.941344 5.613473 0.000000 16 C 3.803934 3.104170 3.266762 4.191680 2.301609 17 C 4.197511 2.744658 2.742375 3.801934 2.301102 18 H 6.611195 5.610969 5.785785 6.615060 1.097087 19 H 3.632874 3.377605 3.418333 4.430442 3.249583 20 H 4.436743 2.645005 2.259772 3.618478 3.250640 21 H 5.659434 4.824713 5.332403 5.670221 1.097693 22 O 5.329722 3.861379 3.981368 4.810202 1.454406 23 O 4.805918 4.297524 4.602390 5.329981 1.453717 16 17 18 19 20 16 C 0.000000 17 C 1.379324 0.000000 18 H 3.052181 3.051464 0.000000 19 H 1.071558 2.258601 3.861799 0.000000 20 H 2.259357 1.071434 3.864543 2.867274 0.000000 21 H 2.959265 2.958346 1.865236 3.919274 3.917461 22 O 2.281638 1.411038 2.076748 3.306898 2.064365 23 O 1.412094 2.281473 2.076600 2.064729 3.308632 21 22 23 21 H 0.000000 22 O 2.082677 0.000000 23 O 2.083055 2.329385 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016944 -1.365005 -0.317556 2 1 0 -0.863407 -2.438156 -0.205518 3 6 0 -0.589305 -0.712403 -1.443340 4 1 0 -0.083474 -1.238938 -2.247425 5 6 0 -0.583492 0.717019 -1.439444 6 1 0 -0.071599 1.244947 -2.238673 7 6 0 -1.009039 1.365502 -0.309964 8 1 0 -0.849246 2.436990 -0.190412 9 6 0 -2.083565 0.771584 0.567596 10 1 0 -2.018429 1.161022 1.600370 11 1 0 -3.061716 1.132030 0.180364 12 6 0 -2.079730 -0.770229 0.573442 13 1 0 -1.992589 -1.151217 1.608063 14 1 0 -3.062956 -1.138926 0.208249 15 6 0 2.407904 0.001134 -0.321868 16 6 0 0.632172 0.686675 0.972047 17 6 0 0.634940 -0.692645 0.970548 18 1 0 3.450241 0.002114 0.020378 19 1 0 0.249923 1.428480 1.644242 20 1 0 0.248645 -1.438780 1.635402 21 1 0 2.251083 0.000878 -1.408301 22 8 0 1.747055 -1.165331 0.241989 23 8 0 1.743679 1.164051 0.243573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9515524 1.0804173 0.9909861 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1154324719 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000134 -0.000209 0.000078 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) = -0.823139267436E-02 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9998 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 0.004082226 0.014511888 0.008508665 2 1 0.000002629 -0.000054397 -0.000015409 3 6 -0.000107671 0.000000807 -0.000121595 4 1 0.000063234 -0.000004653 0.000102015 5 6 0.000183372 0.000055389 -0.000007416 6 1 -0.000035414 0.000031620 -0.000014428 7 6 -0.002765273 0.017232765 0.000898846 8 1 -0.000012297 0.000039412 0.000010280 9 6 -0.000013041 -0.000022696 -0.000037180 10 1 -0.000039939 -0.000118797 0.000031483 11 1 0.000006623 -0.000015807 -0.000033492 12 6 -0.000031985 -0.000061204 0.000018010 13 1 -0.000014907 0.000021458 -0.000001435 14 1 -0.000015429 0.000022295 0.000026693 15 6 0.000095893 -0.000188157 0.000098075 16 6 0.002537259 -0.017287124 -0.000913211 17 6 -0.003915628 -0.014434554 -0.008468365 18 1 0.000015214 0.000006314 -0.000027388 19 1 0.000093233 0.000075883 0.000022285 20 1 -0.000030907 -0.000018863 -0.000041415 21 1 -0.000130476 -0.000031590 0.000038469 22 8 -0.000094742 0.000193716 0.000021277 23 8 0.000128023 0.000046298 -0.000094764 ------------------------------------------------------------------- Cartesian Forces: Max 0.017287124 RMS 0.004182221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017375516 RMS 0.002043308 Search for a local minimum. Step number 22 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 14 15 16 17 18 19 20 21 22 DE= -6.11D-06 DEPred=-3.28D-06 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 3.9255D+00 1.0348D-01 Trust test= 1.86D+00 RLast= 3.45D-02 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00130 0.00305 0.00551 0.00693 0.01580 Eigenvalues --- 0.01846 0.02019 0.02212 0.02404 0.02579 Eigenvalues --- 0.02753 0.03307 0.03497 0.03908 0.04007 Eigenvalues --- 0.04734 0.05465 0.05784 0.06029 0.07644 Eigenvalues --- 0.08946 0.09335 0.09664 0.09769 0.10007 Eigenvalues --- 0.12319 0.14121 0.14226 0.14570 0.15048 Eigenvalues --- 0.15141 0.15659 0.17076 0.19692 0.20574 Eigenvalues --- 0.22027 0.24459 0.27591 0.29608 0.30669 Eigenvalues --- 0.31364 0.32242 0.32537 0.32829 0.32912 Eigenvalues --- 0.33861 0.34307 0.34924 0.35169 0.35236 Eigenvalues --- 0.36321 0.37243 0.37594 0.37834 0.41427 Eigenvalues --- 0.44698 0.46101 0.51238 0.53786 0.57989 Eigenvalues --- 0.694531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.89856230D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.49581 -1.50446 -0.66354 0.88105 -0.20886 Iteration 1 RMS(Cart)= 0.00408656 RMS(Int)= 0.00001714 Iteration 2 RMS(Cart)= 0.00001289 RMS(Int)= 0.00001344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001344 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 0.00001 -0.00062 0.00029 -0.00033 2.05919 R2 2.58841 -0.00028 -0.00007 -0.00004 -0.00011 2.58830 R3 2.85164 -0.00008 0.00005 0.00002 0.00007 2.85171 R4 4.15740 0.01549 0.00000 0.00000 0.00000 4.15740 R5 2.05247 -0.00044 0.00018 -0.00008 0.00011 2.05258 R6 2.70125 -0.00012 -0.00009 -0.00018 -0.00026 2.70098 R7 5.24086 0.00009 0.02075 0.00344 0.02419 5.26505 R8 5.84089 0.00180 -0.00263 0.00081 -0.00185 5.83903 R9 2.05234 0.00003 -0.00007 0.00007 0.00000 2.05234 R10 2.58923 -0.00014 -0.00006 -0.00006 -0.00011 2.58912 R11 2.05964 0.00000 -0.00022 0.00017 -0.00005 2.05959 R12 2.85183 -0.00003 -0.00002 0.00020 0.00018 2.85201 R13 4.13929 0.01738 0.00000 0.00000 0.00000 4.13929 R14 2.08943 0.00001 -0.00016 0.00017 0.00002 2.08945 R15 2.10146 -0.00001 -0.00018 0.00003 -0.00016 2.10131 R16 2.91363 0.00004 0.00024 -0.00027 -0.00004 2.91360 R17 2.09000 -0.00002 -0.00057 0.00018 -0.00039 2.08961 R18 2.10094 0.00002 0.00065 -0.00027 0.00038 2.10133 R19 2.07319 -0.00001 0.00051 -0.00011 0.00040 2.07360 R20 2.07434 -0.00007 -0.00007 -0.00005 -0.00011 2.07423 R21 2.74843 -0.00015 0.00026 -0.00036 -0.00008 2.74835 R22 2.74713 0.00014 -0.00065 0.00028 -0.00038 2.74675 R23 2.60654 0.00000 0.00006 -0.00023 -0.00017 2.60638 R24 2.02495 0.00000 0.00012 -0.00008 0.00004 2.02499 R25 2.66847 -0.00019 -0.00040 -0.00002 -0.00042 2.66805 R26 2.02472 -0.00003 -0.00026 0.00007 -0.00019 2.02453 R27 2.66648 -0.00015 0.00058 -0.00025 0.00034 2.66681 A1 2.10558 0.00007 0.00053 0.00002 0.00055 2.10613 A2 2.01156 0.00003 0.00048 -0.00009 0.00040 2.01196 A3 2.11459 -0.00006 -0.00111 0.00027 -0.00084 2.11374 A4 2.12105 -0.00053 -0.00033 0.00022 -0.00011 2.12095 A5 2.06630 0.00031 0.00051 -0.00031 0.00019 2.06649 A6 2.07705 0.00032 -0.00023 0.00016 -0.00006 2.07699 A7 1.52209 0.00210 0.00050 0.00074 0.00122 1.52332 A8 1.23238 0.00244 0.00034 0.00000 0.00033 1.23271 A9 0.71838 -0.00028 -0.00026 -0.00025 -0.00054 0.71784 A10 2.07831 0.00009 -0.00006 -0.00004 -0.00009 2.07821 A11 2.06493 -0.00014 0.00006 0.00006 0.00011 2.06504 A12 2.12111 0.00003 0.00004 -0.00010 -0.00006 2.12105 A13 2.10618 0.00002 -0.00005 -0.00021 -0.00026 2.10593 A14 2.11091 -0.00001 0.00038 0.00042 0.00078 2.11169 A15 2.01252 -0.00001 -0.00006 -0.00016 -0.00021 2.01231 A16 1.94185 -0.00001 -0.00064 -0.00013 -0.00076 1.94109 A17 1.87155 -0.00006 -0.00005 0.00061 0.00056 1.87211 A18 1.97575 0.00006 0.00008 -0.00013 -0.00008 1.97568 A19 1.83683 0.00003 0.00070 -0.00017 0.00053 1.83736 A20 1.92679 0.00002 -0.00001 -0.00031 -0.00032 1.92647 A21 1.90459 -0.00005 -0.00001 0.00016 0.00016 1.90476 A22 1.97540 -0.00003 0.00035 -0.00009 0.00023 1.97563 A23 1.94023 -0.00005 0.00034 -0.00006 0.00029 1.94052 A24 1.87360 0.00006 -0.00117 0.00043 -0.00072 1.87287 A25 1.92647 0.00008 0.00015 -0.00025 -0.00009 1.92638 A26 1.90518 -0.00007 -0.00033 0.00011 -0.00021 1.90497 A27 1.83664 0.00000 0.00062 -0.00012 0.00049 1.83713 A28 2.03141 -0.00021 -0.00151 0.00017 -0.00133 2.03007 A29 1.88754 0.00014 -0.00092 0.00042 -0.00053 1.88701 A30 1.88816 -0.00026 0.00050 -0.00021 0.00030 1.88846 A31 1.89506 -0.00027 0.00106 0.00015 0.00127 1.89633 A32 1.89640 0.00059 0.00037 -0.00022 0.00011 1.89651 A33 1.85790 0.00004 0.00067 -0.00036 0.00031 1.85821 A34 2.33736 -0.00001 -0.00055 -0.00003 -0.00058 2.33678 A35 1.91338 -0.00012 0.00043 -0.00015 0.00028 1.91366 A36 1.95021 0.00012 0.00074 -0.00019 0.00055 1.95076 A37 2.33920 -0.00005 0.00027 -0.00014 0.00012 2.33932 A38 1.91467 0.00019 -0.00016 0.00001 -0.00014 1.91452 A39 1.95118 -0.00006 -0.00014 0.00024 0.00010 1.95128 A40 2.00405 0.00075 -0.00705 -0.00086 -0.00788 1.99618 A41 1.54675 -0.00014 0.00445 0.00054 0.00501 1.55176 A42 1.52784 0.00120 0.00049 -0.00007 0.00042 1.52827 A43 1.86463 -0.00009 -0.00022 0.00043 0.00018 1.86481 A44 1.86489 0.00003 0.00008 0.00023 0.00030 1.86519 D1 -0.00699 0.00033 -0.00015 0.00084 0.00068 -0.00630 D2 -2.93941 -0.00021 0.00009 0.00045 0.00053 -2.93887 D3 -2.79339 0.00021 0.00006 0.00018 0.00024 -2.79315 D4 0.55738 -0.00034 0.00030 -0.00021 0.00009 0.55746 D5 2.95820 0.00005 -0.00350 -0.00205 -0.00555 2.95265 D6 0.77843 0.00000 -0.00424 -0.00160 -0.00584 0.77260 D7 -1.22155 -0.00001 -0.00449 -0.00167 -0.00616 -1.22771 D8 -0.52057 0.00018 -0.00367 -0.00141 -0.00508 -0.52565 D9 -2.70034 0.00013 -0.00441 -0.00096 -0.00537 -2.70571 D10 1.58286 0.00012 -0.00466 -0.00103 -0.00569 1.57717 D11 -1.87200 -0.00079 0.00009 0.00118 0.00130 -1.87071 D12 -1.19897 -0.00128 -0.00032 0.00053 0.00019 -1.19878 D13 1.05916 -0.00025 -0.00007 0.00152 0.00147 1.06064 D14 1.73219 -0.00073 -0.00048 0.00087 0.00037 1.73256 D15 2.93510 0.00023 0.00132 0.00045 0.00178 2.93688 D16 -0.00244 0.00030 0.00111 0.00088 0.00199 -0.00045 D17 -0.00270 -0.00020 0.00157 0.00006 0.00164 -0.00106 D18 -2.94024 -0.00013 0.00136 0.00049 0.00185 -2.93839 D19 0.77778 0.00110 -0.00156 -0.00148 -0.00306 0.77472 D20 -0.32707 -0.00003 -0.00134 -0.00041 -0.00178 -0.32884 D21 -1.67900 -0.00060 0.00099 -0.00107 -0.00008 -1.67908 D22 0.18708 -0.00073 0.00048 -0.00067 -0.00017 0.18691 D23 0.22195 -0.00006 0.00159 0.00038 0.00197 0.22392 D24 2.08803 -0.00018 0.00107 0.00079 0.00188 2.08991 D25 2.94107 -0.00008 -0.00021 -0.00005 -0.00025 2.94082 D26 -0.56246 -0.00007 0.00063 0.00009 0.00072 -0.56174 D27 0.00878 -0.00001 -0.00042 0.00038 -0.00003 0.00875 D28 2.78844 0.00000 0.00043 0.00051 0.00094 2.78938 D29 2.72812 -0.00006 -0.00456 -0.00229 -0.00685 2.72127 D30 -1.55518 -0.00006 -0.00410 -0.00221 -0.00630 -1.56148 D31 0.54635 -0.00012 -0.00409 -0.00167 -0.00576 0.54059 D32 -0.75707 -0.00004 -0.00377 -0.00218 -0.00595 -0.76302 D33 1.24282 -0.00004 -0.00330 -0.00210 -0.00540 1.23742 D34 -2.93884 -0.00010 -0.00330 -0.00156 -0.00486 -2.94369 D35 -0.01672 0.00011 0.00529 0.00210 0.00740 -0.00932 D36 2.17047 0.00009 0.00613 0.00176 0.00789 2.17836 D37 -2.10212 0.00009 0.00677 0.00154 0.00831 -2.09381 D38 -2.20660 0.00006 0.00610 0.00262 0.00872 -2.19788 D39 -0.01941 0.00004 0.00693 0.00228 0.00921 -0.01020 D40 1.99119 0.00005 0.00757 0.00206 0.00963 2.00082 D41 2.06591 0.00004 0.00527 0.00290 0.00817 2.07409 D42 -2.03008 0.00002 0.00610 0.00256 0.00866 -2.02142 D43 -0.01948 0.00003 0.00674 0.00234 0.00908 -0.01040 D44 2.62757 -0.00017 0.00043 0.00146 0.00193 2.62950 D45 0.49390 0.00001 0.00187 0.00067 0.00256 0.49646 D46 -1.52006 -0.00020 0.00031 0.00113 0.00146 -1.51860 D47 -2.61535 0.00061 -0.00290 -0.00149 -0.00438 -2.61973 D48 2.14921 -0.00061 -0.00477 -0.00157 -0.00634 2.14288 D49 -0.39648 0.00025 -0.00469 -0.00090 -0.00555 -0.40203 D50 -1.91510 -0.00096 -0.00656 -0.00098 -0.00751 -1.92261 D51 1.64233 0.00082 -0.00338 -0.00127 -0.00463 1.63771 D52 0.12372 -0.00039 -0.00524 -0.00135 -0.00658 0.11713 D53 -2.14877 0.00023 0.00550 0.00076 0.00626 -2.14251 D54 1.91423 0.00028 0.00679 0.00084 0.00766 1.92189 D55 -0.12369 0.00028 0.00501 0.00096 0.00596 -0.11773 D56 0.01160 0.00003 -0.00247 0.00076 -0.00171 0.00989 D57 -2.66672 -0.00019 -0.00233 0.00037 -0.00195 -2.66867 D58 2.67838 0.00005 -0.00053 -0.00029 -0.00083 2.67756 D59 0.00006 -0.00017 -0.00038 -0.00068 -0.00107 -0.00101 D60 0.07850 -0.00008 -0.00296 -0.00019 -0.00314 0.07536 D61 2.85770 -0.00009 -0.00183 -0.00095 -0.00278 2.85492 D62 -1.61118 0.00012 -0.00123 0.00072 -0.00053 -1.61171 D63 -0.07855 0.00035 0.00359 0.00124 0.00483 -0.07372 D64 1.88376 -0.00003 -0.00123 0.00051 -0.00074 1.88303 D65 -2.86679 0.00019 0.00358 0.00104 0.00462 -2.86217 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.020181 0.001800 NO RMS Displacement 0.004085 0.001200 NO Predicted change in Energy=-1.863723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674242 1.807849 1.085431 2 1 0 -0.001456 1.360627 1.816693 3 6 0 -1.958960 2.137107 1.427616 4 1 0 -2.343841 1.958498 2.427490 5 6 0 -2.873209 2.481950 0.384482 6 1 0 -3.932058 2.556792 0.614143 7 6 0 -2.419835 2.467007 -0.908348 8 1 0 -3.117297 2.538646 -1.742778 9 6 0 -0.987396 2.813548 -1.233565 10 1 0 -0.673378 2.359240 -2.191451 11 1 0 -0.943639 3.911811 -1.401999 12 6 0 -0.000958 2.434749 -0.110789 13 1 0 0.799952 1.782654 -0.505820 14 1 0 0.517189 3.352286 0.244365 15 6 0 -3.286675 -0.760860 0.636516 16 6 0 -2.077072 0.305755 -1.005495 17 6 0 -1.197667 -0.033578 0.001377 18 1 0 -3.612068 -1.806719 0.570445 19 1 0 -1.967980 0.495118 -2.054553 20 1 0 -0.140531 -0.202828 0.041085 21 1 0 -3.841333 -0.121956 1.335774 22 8 0 -1.880897 -0.747251 1.009048 23 8 0 -3.366656 -0.175744 -0.691624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089676 0.000000 3 C 1.369672 2.141523 0.000000 4 H 2.147412 2.493449 1.086178 0.000000 5 C 2.404412 3.399347 1.429300 2.174423 0.000000 6 H 3.375854 4.280954 2.175084 2.483669 1.086050 7 C 2.730703 3.807688 2.403740 3.375229 1.370103 8 H 3.808064 4.875041 3.399173 4.280881 2.141968 9 C 2.547006 3.519536 2.912626 3.996796 2.506856 10 H 3.322948 4.184964 3.847039 4.928048 3.389653 11 H 3.269027 4.213814 3.491013 4.521170 2.993202 12 C 1.509058 2.206564 2.507798 3.486943 2.915021 13 H 2.169323 2.492876 3.387536 4.303331 3.843665 14 H 2.124190 2.589964 3.001342 3.859297 3.503130 15 C 3.691151 4.084873 3.284338 3.389901 3.278764 16 C 2.931926 3.658644 3.047593 3.819438 2.702164 17 C 2.200000 2.582653 2.706584 3.341871 3.046653 18 H 4.686271 4.962029 4.361338 4.385644 4.355820 19 H 3.640950 4.427512 3.849897 4.729848 3.273505 20 H 2.327730 2.369919 3.271765 3.901389 3.846230 21 H 3.717160 4.144151 2.941959 2.786146 2.936417 22 O 2.826728 2.937301 2.915616 3.089883 3.435478 23 O 3.787039 4.469526 3.438323 3.915356 2.909438 6 7 8 9 10 6 H 0.000000 7 C 2.147757 0.000000 8 H 2.493841 1.089889 0.000000 9 C 3.485826 1.509218 2.207113 0.000000 10 H 4.304577 2.169811 2.491232 1.105689 0.000000 11 H 3.851175 2.123747 2.593550 1.111965 1.762598 12 C 3.999246 2.547176 3.519340 1.541809 2.187922 13 H 4.923974 3.316232 4.176892 2.187914 2.311818 14 H 4.534903 3.276977 4.221403 2.176762 2.887350 15 C 3.379917 3.682003 4.071421 4.643305 4.955981 16 C 3.336370 2.190419 2.571275 2.743799 2.755658 17 C 3.816071 2.928178 3.652861 3.110534 3.287697 18 H 4.375446 4.676856 4.947524 5.611615 5.798205 19 H 3.902569 2.325147 2.365194 2.647770 2.273694 20 H 4.724360 3.636574 4.422554 3.382371 3.439816 21 H 2.775729 3.709376 4.132858 4.833595 5.351036 22 O 3.908953 3.781312 4.460757 4.301971 4.620777 23 O 3.080822 2.815595 2.921475 3.858815 3.991162 11 12 13 14 15 11 H 0.000000 12 C 2.176599 0.000000 13 H 2.894228 1.105773 0.000000 14 H 2.271036 1.111973 1.762520 0.000000 15 C 5.610634 4.643955 4.947213 5.616150 0.000000 16 C 3.800727 3.105376 3.272334 4.192098 2.301523 17 C 4.195246 2.745420 2.747076 3.803137 2.301368 18 H 6.611552 5.611973 5.788597 6.616073 1.097299 19 H 3.626140 3.377804 3.423122 4.429955 3.249352 20 H 4.433703 2.645630 2.264012 3.621154 3.250256 21 H 5.671270 4.835056 5.344205 5.679634 1.097637 22 O 5.329021 3.861778 3.985247 4.810589 1.454365 23 O 4.804555 4.298834 4.607653 5.329853 1.453518 16 17 18 19 20 16 C 0.000000 17 C 1.379236 0.000000 18 H 3.049974 3.049130 0.000000 19 H 1.071579 2.258263 3.859027 0.000000 20 H 2.259242 1.071335 3.860603 2.866774 0.000000 21 H 2.962616 2.962667 1.864596 3.922314 3.921568 22 O 2.281598 1.411217 2.076486 3.307070 2.064515 23 O 1.411873 2.281442 2.076806 2.064928 3.308395 21 22 23 21 H 0.000000 22 O 2.083519 0.000000 23 O 2.082920 2.329460 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018608 -1.365734 -0.313910 2 1 0 -0.864709 -2.438252 -0.198099 3 6 0 -0.591696 -0.716378 -1.441777 4 1 0 -0.086337 -1.245331 -2.244649 5 6 0 -0.585986 0.712910 -1.442305 6 1 0 -0.075968 1.238316 -2.244387 7 6 0 -1.008669 1.364951 -0.313871 8 1 0 -0.848284 2.436761 -0.198294 9 6 0 -2.080275 0.774256 0.569575 10 1 0 -2.006871 1.162962 1.602080 11 1 0 -3.059592 1.137943 0.188608 12 6 0 -2.081170 -0.767543 0.575126 13 1 0 -1.997667 -1.148825 1.609721 14 1 0 -3.064741 -1.133012 0.207016 15 6 0 2.410782 -0.000505 -0.319490 16 6 0 0.632929 0.689073 0.969203 17 6 0 0.634458 -0.690161 0.970992 18 1 0 3.451253 -0.000507 0.029059 19 1 0 0.250491 1.432387 1.639657 20 1 0 0.248089 -1.434386 1.637780 21 1 0 2.261928 -0.001713 -1.406985 22 8 0 1.745608 -1.165452 0.242312 23 8 0 1.744620 1.164007 0.239843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9514432 1.0799721 0.9906357 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0908838309 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001162 -0.000215 0.000326 Ang= 0.14 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) = -0.823752603890E-02 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9998 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 0.004060716 0.014505241 0.008368832 2 1 0.000042909 -0.000039099 0.000048605 3 6 -0.000084678 -0.000039209 0.000056071 4 1 0.000058107 -0.000010613 0.000086048 5 6 0.000114421 0.000013468 -0.000082985 6 1 -0.000049308 0.000027989 -0.000015414 7 6 -0.002703345 0.017272365 0.000854129 8 1 -0.000022241 0.000039973 -0.000014030 9 6 -0.000066270 0.000006362 0.000012998 10 1 -0.000000508 -0.000044370 -0.000025168 11 1 0.000001117 -0.000020257 -0.000035765 12 6 -0.000027367 0.000046403 0.000112839 13 1 0.000041092 -0.000021831 -0.000010800 14 1 -0.000012180 -0.000046940 -0.000016378 15 6 0.000035566 -0.000303135 0.000209531 16 6 0.002603448 -0.017288132 -0.000935388 17 6 -0.004012016 -0.014489596 -0.008329558 18 1 0.000009718 0.000048519 -0.000060323 19 1 0.000024474 0.000031833 -0.000002973 20 1 0.000012000 -0.000006953 -0.000031170 21 1 0.000006501 0.000060893 0.000043674 22 8 -0.000061527 0.000207083 -0.000040965 23 8 0.000029369 0.000050006 -0.000191812 ------------------------------------------------------------------- Cartesian Forces: Max 0.017288132 RMS 0.004179979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017452780 RMS 0.002053641 Search for a local minimum. Step number 23 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 14 15 16 17 18 19 20 21 22 23 DE= -6.13D-06 DEPred=-1.86D-06 R= 3.29D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 3.9255D+00 1.4129D-01 Trust test= 3.29D+00 RLast= 4.71D-02 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00125 0.00247 0.00443 0.00658 0.01569 Eigenvalues --- 0.01828 0.02008 0.02216 0.02365 0.02509 Eigenvalues --- 0.02768 0.03155 0.03590 0.03927 0.03988 Eigenvalues --- 0.04673 0.05454 0.05784 0.06033 0.07651 Eigenvalues --- 0.09148 0.09393 0.09641 0.09789 0.09966 Eigenvalues --- 0.12334 0.13551 0.14213 0.14503 0.15041 Eigenvalues --- 0.15153 0.15661 0.16450 0.19812 0.20671 Eigenvalues --- 0.22094 0.23917 0.27788 0.29463 0.30672 Eigenvalues --- 0.31615 0.32295 0.32461 0.32833 0.32924 Eigenvalues --- 0.33824 0.34426 0.35032 0.35119 0.35181 Eigenvalues --- 0.37121 0.37388 0.37596 0.37935 0.40902 Eigenvalues --- 0.44297 0.45848 0.51498 0.53853 0.58873 Eigenvalues --- 0.681831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.85928768D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.81638 -1.13808 -0.12730 0.67383 -0.22483 Iteration 1 RMS(Cart)= 0.00261507 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 0.00008 0.00011 0.00011 0.00022 2.05940 R2 2.58830 -0.00022 -0.00009 0.00012 0.00003 2.58833 R3 2.85171 -0.00007 -0.00021 0.00001 -0.00020 2.85151 R4 4.15740 0.01558 0.00000 0.00000 0.00000 4.15740 R5 2.05258 -0.00039 0.00011 -0.00002 0.00008 2.05266 R6 2.70098 0.00001 -0.00014 0.00016 0.00002 2.70101 R7 5.26505 0.00002 0.00516 0.00175 0.00691 5.27197 R8 5.83903 0.00173 -0.00471 0.00089 -0.00382 5.83521 R9 2.05234 0.00005 0.00012 0.00005 0.00017 2.05251 R10 2.58912 -0.00005 -0.00001 -0.00006 -0.00006 2.58906 R11 2.05959 0.00003 0.00010 0.00003 0.00013 2.05972 R12 2.85201 -0.00002 0.00009 -0.00017 -0.00008 2.85193 R13 4.13929 0.01745 0.00000 0.00000 0.00000 4.13929 R14 2.08945 0.00004 0.00008 0.00012 0.00020 2.08965 R15 2.10131 -0.00001 -0.00007 -0.00009 -0.00016 2.10115 R16 2.91360 0.00007 -0.00007 0.00021 0.00014 2.91374 R17 2.08961 0.00005 -0.00007 0.00016 0.00009 2.08969 R18 2.10133 -0.00005 -0.00002 -0.00007 -0.00009 2.10123 R19 2.07360 -0.00005 0.00002 -0.00012 -0.00010 2.07350 R20 2.07423 -0.00012 0.00021 -0.00005 0.00017 2.07440 R21 2.74835 -0.00013 -0.00021 -0.00007 -0.00028 2.74807 R22 2.74675 0.00018 0.00037 0.00025 0.00062 2.74737 R23 2.60638 0.00011 0.00014 0.00016 0.00030 2.60668 R24 2.02499 0.00001 0.00002 0.00001 0.00004 2.02503 R25 2.66805 -0.00016 -0.00038 0.00000 -0.00039 2.66767 R26 2.02453 0.00001 -0.00009 0.00005 -0.00004 2.02449 R27 2.66681 -0.00023 -0.00001 -0.00011 -0.00011 2.66670 A1 2.10613 0.00005 0.00002 -0.00006 -0.00003 2.10610 A2 2.01196 0.00000 0.00009 0.00002 0.00011 2.01207 A3 2.11374 -0.00003 0.00006 -0.00014 -0.00009 2.11365 A4 2.12095 -0.00055 -0.00022 -0.00004 -0.00026 2.12069 A5 2.06649 0.00022 -0.00027 -0.00012 -0.00039 2.06610 A6 2.07699 0.00043 0.00060 0.00019 0.00079 2.07778 A7 1.52332 0.00217 0.00086 -0.00036 0.00050 1.52382 A8 1.23271 0.00248 0.00014 -0.00020 -0.00006 1.23265 A9 0.71784 -0.00029 0.00027 -0.00027 0.00000 0.71783 A10 2.07821 0.00008 0.00014 0.00000 0.00015 2.07836 A11 2.06504 -0.00011 0.00020 0.00010 0.00029 2.06533 A12 2.12105 0.00003 -0.00027 -0.00012 -0.00038 2.12067 A13 2.10593 0.00002 -0.00030 -0.00008 -0.00037 2.10556 A14 2.11169 -0.00001 0.00073 -0.00001 0.00071 2.11239 A15 2.01231 -0.00001 -0.00027 -0.00009 -0.00035 2.01196 A16 1.94109 0.00000 -0.00025 -0.00010 -0.00035 1.94075 A17 1.87211 -0.00004 0.00041 -0.00005 0.00037 1.87248 A18 1.97568 0.00004 -0.00005 -0.00002 -0.00009 1.97559 A19 1.83736 0.00000 0.00012 -0.00017 -0.00005 1.83731 A20 1.92647 0.00002 -0.00044 0.00029 -0.00014 1.92633 A21 1.90476 -0.00004 0.00026 0.00003 0.00030 1.90506 A22 1.97563 -0.00001 0.00001 0.00002 0.00001 1.97565 A23 1.94052 -0.00004 0.00005 -0.00003 0.00002 1.94054 A24 1.87287 0.00004 -0.00012 0.00004 -0.00008 1.87279 A25 1.92638 0.00008 -0.00012 0.00006 -0.00006 1.92631 A26 1.90497 -0.00006 0.00003 0.00007 0.00011 1.90507 A27 1.83713 -0.00001 0.00018 -0.00017 0.00000 1.83714 A28 2.03007 -0.00016 0.00002 0.00023 0.00025 2.03032 A29 1.88701 0.00016 0.00022 0.00023 0.00045 1.88746 A30 1.88846 -0.00029 -0.00010 -0.00039 -0.00049 1.88797 A31 1.89633 -0.00032 0.00022 -0.00036 -0.00013 1.89619 A32 1.89651 0.00055 -0.00025 0.00009 -0.00016 1.89635 A33 1.85821 0.00009 -0.00012 0.00021 0.00008 1.85830 A34 2.33678 0.00005 -0.00046 0.00022 -0.00023 2.33654 A35 1.91366 -0.00009 0.00008 0.00007 0.00015 1.91381 A36 1.95076 0.00005 0.00056 -0.00021 0.00035 1.95111 A37 2.33932 -0.00004 -0.00023 -0.00013 -0.00035 2.33897 A38 1.91452 0.00018 -0.00011 0.00007 -0.00004 1.91448 A39 1.95128 -0.00006 0.00037 0.00002 0.00039 1.95167 A40 1.99618 0.00080 -0.00273 0.00008 -0.00265 1.99352 A41 1.55176 -0.00013 0.00206 0.00039 0.00246 1.55422 A42 1.52827 0.00114 0.00156 -0.00017 0.00138 1.52965 A43 1.86481 -0.00009 0.00038 -0.00009 0.00028 1.86509 A44 1.86519 -0.00004 0.00021 -0.00021 0.00000 1.86519 D1 -0.00630 0.00037 0.00085 -0.00024 0.00061 -0.00570 D2 -2.93887 -0.00023 0.00022 -0.00047 -0.00025 -2.93912 D3 -2.79315 0.00031 0.00027 0.00035 0.00062 -2.79254 D4 0.55746 -0.00028 -0.00037 0.00013 -0.00024 0.55722 D5 2.95265 0.00008 -0.00387 -0.00003 -0.00391 2.94874 D6 0.77260 0.00002 -0.00375 -0.00010 -0.00385 0.76875 D7 -1.22771 0.00003 -0.00392 0.00010 -0.00382 -1.23153 D8 -0.52565 0.00014 -0.00333 -0.00061 -0.00394 -0.52960 D9 -2.70571 0.00008 -0.00321 -0.00067 -0.00388 -2.70959 D10 1.57717 0.00009 -0.00338 -0.00048 -0.00386 1.57331 D11 -1.87071 -0.00083 0.00034 0.00005 0.00039 -1.87032 D12 -1.19878 -0.00134 0.00026 -0.00015 0.00011 -1.19867 D13 1.06064 -0.00026 0.00088 0.00023 0.00111 1.06175 D14 1.73256 -0.00077 0.00080 0.00004 0.00083 1.73340 D15 2.93688 0.00022 0.00201 0.00016 0.00218 2.93906 D16 -0.00045 0.00025 0.00166 0.00026 0.00192 0.00147 D17 -0.00106 -0.00024 0.00149 -0.00003 0.00147 0.00041 D18 -2.93839 -0.00021 0.00113 0.00007 0.00120 -2.93718 D19 0.77472 0.00107 -0.00058 -0.00026 -0.00085 0.77387 D20 -0.32884 -0.00004 0.00014 -0.00025 -0.00012 -0.32896 D21 -1.67908 -0.00066 -0.00085 0.00029 -0.00056 -1.67964 D22 0.18691 -0.00078 -0.00063 0.00019 -0.00044 0.18647 D23 0.22392 -0.00006 0.00022 0.00016 0.00038 0.22430 D24 2.08991 -0.00017 0.00044 0.00005 0.00050 2.09041 D25 2.94082 -0.00005 0.00028 0.00037 0.00064 2.94146 D26 -0.56174 -0.00007 0.00074 -0.00022 0.00051 -0.56122 D27 0.00875 -0.00002 -0.00014 0.00045 0.00031 0.00906 D28 2.78938 -0.00003 0.00032 -0.00014 0.00018 2.78956 D29 2.72127 -0.00002 -0.00520 0.00002 -0.00519 2.71608 D30 -1.56148 -0.00004 -0.00495 -0.00027 -0.00522 -1.56669 D31 0.54059 -0.00009 -0.00438 -0.00027 -0.00465 0.53594 D32 -0.76302 -0.00002 -0.00478 -0.00055 -0.00533 -0.76835 D33 1.23742 -0.00004 -0.00453 -0.00083 -0.00536 1.23207 D34 -2.94369 -0.00009 -0.00396 -0.00083 -0.00479 -2.94848 D35 -0.00932 0.00007 0.00518 0.00062 0.00580 -0.00352 D36 2.17836 0.00007 0.00516 0.00064 0.00579 2.18415 D37 -2.09381 0.00007 0.00532 0.00050 0.00582 -2.08799 D38 -2.19788 0.00002 0.00590 0.00054 0.00645 -2.19143 D39 -0.01020 0.00001 0.00588 0.00056 0.00643 -0.00376 D40 2.00082 0.00001 0.00604 0.00042 0.00646 2.00729 D41 2.07409 0.00002 0.00585 0.00057 0.00641 2.08050 D42 -2.02142 0.00002 0.00582 0.00058 0.00640 -2.01502 D43 -0.01040 0.00001 0.00598 0.00045 0.00643 -0.00397 D44 2.62950 -0.00015 0.00008 0.00044 0.00052 2.63002 D45 0.49646 0.00002 -0.00040 0.00026 -0.00014 0.49632 D46 -1.51860 -0.00021 -0.00025 0.00016 -0.00008 -1.51868 D47 -2.61973 0.00058 -0.00128 -0.00046 -0.00174 -2.62147 D48 2.14288 -0.00058 -0.00352 -0.00041 -0.00393 2.13895 D49 -0.40203 0.00026 -0.00096 -0.00026 -0.00122 -0.40325 D50 -1.92261 -0.00089 -0.00320 -0.00021 -0.00341 -1.92601 D51 1.63771 0.00079 -0.00121 -0.00023 -0.00143 1.63628 D52 0.11713 -0.00037 -0.00345 -0.00017 -0.00362 0.11351 D53 -2.14251 0.00019 0.00257 0.00024 0.00281 -2.13970 D54 1.92189 0.00023 0.00279 0.00015 0.00294 1.92483 D55 -0.11773 0.00028 0.00272 0.00042 0.00313 -0.11460 D56 0.00989 0.00005 -0.00175 0.00015 -0.00160 0.00829 D57 -2.66867 -0.00015 -0.00194 0.00023 -0.00171 -2.67038 D58 2.67756 0.00005 -0.00106 0.00032 -0.00074 2.67682 D59 -0.00101 -0.00015 -0.00126 0.00041 -0.00085 -0.00185 D60 0.07536 -0.00010 -0.00096 -0.00052 -0.00149 0.07388 D61 2.85492 -0.00009 -0.00071 -0.00028 -0.00099 2.85393 D62 -1.61171 0.00011 0.00031 -0.00050 -0.00019 -1.61190 D63 -0.07372 0.00032 0.00293 -0.00013 0.00280 -0.07093 D64 1.88303 -0.00003 0.00030 -0.00039 -0.00009 1.88294 D65 -2.86217 0.00018 0.00292 -0.00002 0.00290 -2.85927 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.014379 0.001800 NO RMS Displacement 0.002615 0.001200 NO Predicted change in Energy=-7.359149D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674145 1.807863 1.085891 2 1 0 -0.001390 1.359643 1.816741 3 6 0 -1.958785 2.137057 1.428486 4 1 0 -2.343265 1.957852 2.428456 5 6 0 -2.872509 2.483472 0.385397 6 1 0 -3.931300 2.560435 0.615045 7 6 0 -2.419617 2.467844 -0.907559 8 1 0 -3.117544 2.541357 -1.741524 9 6 0 -0.986769 2.811152 -1.234204 10 1 0 -0.673430 2.351631 -2.189945 11 1 0 -0.941340 3.908418 -1.408061 12 6 0 -0.000917 2.435939 -0.109610 13 1 0 0.802509 1.785914 -0.503066 14 1 0 0.514010 3.355114 0.245837 15 6 0 -3.286382 -0.762262 0.636182 16 6 0 -2.078708 0.306361 -1.006088 17 6 0 -1.198382 -0.032466 0.000366 18 1 0 -3.609160 -1.808751 0.568152 19 1 0 -1.970053 0.496165 -2.055133 20 1 0 -0.141231 -0.201770 0.038905 21 1 0 -3.842926 -0.125630 1.336153 22 8 0 -1.880898 -0.745204 1.009097 23 8 0 -3.367778 -0.175432 -0.691473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089790 0.000000 3 C 1.369686 2.141614 0.000000 4 H 2.147310 2.493277 1.086223 0.000000 5 C 2.404152 3.399274 1.429311 2.174964 0.000000 6 H 3.375962 4.281375 2.175259 2.484638 1.086140 7 C 2.730584 3.807590 2.403932 3.375636 1.370069 8 H 3.808213 4.875255 3.399285 4.281206 2.141772 9 C 2.546991 3.519391 2.913612 3.997909 2.507288 10 H 3.320661 4.182010 3.845935 4.926768 3.389058 11 H 3.271624 4.216528 3.495556 4.526473 2.996060 12 C 1.508953 2.206636 2.507651 3.486680 2.914332 13 H 2.169279 2.491880 3.388058 4.303403 3.844699 14 H 2.124003 2.591386 2.999506 3.857484 3.499678 15 C 3.692095 4.085018 3.285774 3.391274 3.281611 16 C 2.933204 3.659647 3.048439 3.820145 2.702992 17 C 2.200000 2.582629 2.706394 3.341818 3.046456 18 H 4.686391 4.961220 4.362718 4.387542 4.358811 19 H 3.642247 4.428615 3.850747 4.730580 3.274141 20 H 2.327832 2.370288 3.271781 3.901651 3.845837 21 H 3.720511 4.146613 2.945889 2.789804 2.941609 22 O 2.824943 2.935170 2.913654 3.087860 3.434624 23 O 3.787894 4.469917 3.439054 3.915928 2.911136 6 7 8 9 10 6 H 0.000000 7 C 2.147575 0.000000 8 H 2.493187 1.089956 0.000000 9 C 3.486092 1.509175 2.206890 0.000000 10 H 4.304101 2.169606 2.492142 1.105795 0.000000 11 H 3.853554 2.123925 2.591509 1.111882 1.762584 12 C 3.998566 2.547125 3.519605 1.541882 2.187961 13 H 4.925343 3.318243 4.179867 2.187965 2.311707 14 H 4.530851 3.274711 4.219003 2.176867 2.889640 15 C 3.384772 3.683477 4.073805 4.642828 4.950843 16 C 3.337817 2.190419 2.572013 2.741960 2.749446 17 C 3.817042 2.926993 3.652660 3.107267 3.279780 18 H 4.381296 4.677820 4.949719 5.609717 5.790888 19 H 3.903530 2.325199 2.365987 2.645740 2.267634 20 H 4.725075 3.635062 4.421890 3.378379 3.430869 21 H 2.782580 3.712972 4.136556 4.836223 5.349383 22 O 3.909817 3.779876 4.460570 4.298783 4.613267 23 O 3.083750 2.816489 2.923382 3.857907 3.986349 11 12 13 14 15 11 H 0.000000 12 C 2.176824 0.000000 13 H 2.892239 1.105818 0.000000 14 H 2.271468 1.111923 1.762519 0.000000 15 C 5.611898 4.645318 4.950769 5.616772 0.000000 16 C 3.798684 3.107409 3.277731 4.193375 2.301627 17 C 4.192887 2.745731 2.750184 3.803713 2.301437 18 H 6.611255 5.612145 5.790678 6.615883 1.097248 19 H 3.622213 3.380130 3.429208 4.431548 3.249543 20 H 4.430297 2.645610 2.266112 3.622649 3.250057 21 H 5.676571 4.838688 5.349466 5.682187 1.097725 22 O 5.327440 3.860765 3.986712 4.809444 1.454215 23 O 4.804053 4.300416 4.612339 5.330251 1.453844 16 17 18 19 20 16 C 0.000000 17 C 1.379394 0.000000 18 H 3.048642 3.047855 0.000000 19 H 1.071599 2.258318 3.857581 0.000000 20 H 2.259209 1.071316 3.858630 2.866478 0.000000 21 H 2.963980 2.964223 1.864770 3.923659 3.923161 22 O 2.281642 1.411156 2.076645 3.307332 2.064712 23 O 1.411669 2.281526 2.076692 2.065004 3.308285 21 22 23 21 H 0.000000 22 O 2.083360 0.000000 23 O 2.083150 2.329675 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019307 -1.366217 -0.310863 2 1 0 -0.865282 -2.438501 -0.192010 3 6 0 -0.591979 -0.719942 -1.440358 4 1 0 -0.086689 -1.251425 -2.241662 5 6 0 -0.586957 0.709354 -1.444451 6 1 0 -0.078487 1.233189 -2.248662 7 6 0 -1.008350 1.364337 -0.317281 8 1 0 -0.848560 2.436707 -0.205500 9 6 0 -2.077968 0.776233 0.570222 10 1 0 -1.999152 1.164719 1.602525 11 1 0 -3.057942 1.142377 0.193565 12 6 0 -2.082288 -0.765633 0.575878 13 1 0 -2.001740 -1.146972 1.610733 14 1 0 -3.065820 -1.129045 0.205783 15 6 0 2.411918 -0.003057 -0.318310 16 6 0 0.633821 0.692342 0.967099 17 6 0 0.633516 -0.687042 0.972451 18 1 0 3.451308 -0.003343 0.033288 19 1 0 0.251746 1.437724 1.635493 20 1 0 0.246574 -1.428743 1.641684 21 1 0 2.265987 -0.006406 -1.406286 22 8 0 1.743333 -1.165615 0.244004 23 8 0 1.745870 1.164048 0.236586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9511830 1.0799718 0.9906553 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0856085179 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001151 -0.000065 0.000278 Ang= 0.14 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) = -0.823924181776E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9998 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 0.004081139 0.014423122 0.008445538 2 1 0.000010793 -0.000012048 0.000011589 3 6 -0.000032719 0.000006378 0.000012471 4 1 0.000013375 -0.000005891 0.000021784 5 6 0.000031836 -0.000012601 -0.000011721 6 1 -0.000010408 0.000004326 0.000001486 7 6 -0.002721187 0.017302655 0.000809436 8 1 -0.000011378 0.000007117 -0.000008108 9 6 0.000001729 0.000006432 0.000024066 10 1 0.000010443 -0.000000728 -0.000011542 11 1 0.000010203 -0.000003866 -0.000013520 12 6 -0.000022260 0.000028876 0.000022515 13 1 0.000018359 -0.000009206 -0.000007257 14 1 -0.000003207 -0.000019686 -0.000012418 15 6 -0.000038923 -0.000125046 0.000084490 16 6 0.002748717 -0.017280198 -0.000793492 17 6 -0.004113934 -0.014437012 -0.008448776 18 1 0.000006771 0.000021088 -0.000025623 19 1 -0.000008789 0.000000980 -0.000003363 20 1 0.000011765 0.000005073 -0.000014277 21 1 0.000034179 0.000034696 0.000001851 22 8 -0.000020194 0.000068267 -0.000032720 23 8 0.000003688 -0.000002726 -0.000052410 ------------------------------------------------------------------- Cartesian Forces: Max 0.017302655 RMS 0.004182469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017503591 RMS 0.002056886 Search for a local minimum. Step number 24 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 14 15 16 17 18 19 20 21 22 23 24 DE= -1.72D-06 DEPred=-7.36D-07 R= 2.33D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 3.9255D+00 8.4548D-02 Trust test= 2.33D+00 RLast= 2.82D-02 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00123 0.00255 0.00401 0.00667 0.01571 Eigenvalues --- 0.01802 0.01938 0.02192 0.02308 0.02484 Eigenvalues --- 0.02753 0.03057 0.03535 0.03908 0.04007 Eigenvalues --- 0.04656 0.05457 0.05821 0.05972 0.07639 Eigenvalues --- 0.08926 0.09347 0.09591 0.09792 0.09935 Eigenvalues --- 0.12280 0.13545 0.14205 0.14329 0.15035 Eigenvalues --- 0.15136 0.15666 0.16002 0.19731 0.20649 Eigenvalues --- 0.22305 0.22925 0.27765 0.29476 0.30710 Eigenvalues --- 0.31358 0.32313 0.32558 0.32755 0.32856 Eigenvalues --- 0.33155 0.33907 0.34459 0.35115 0.35182 Eigenvalues --- 0.35339 0.37304 0.37499 0.37850 0.40833 Eigenvalues --- 0.44423 0.45849 0.51403 0.53819 0.56881 Eigenvalues --- 0.688971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.82383194D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18990 -0.20346 -0.09743 0.14180 -0.03080 Iteration 1 RMS(Cart)= 0.00033817 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000080 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00002 0.00009 0.00000 0.00009 2.05949 R2 2.58833 -0.00021 0.00002 -0.00002 0.00000 2.58833 R3 2.85151 -0.00002 -0.00004 -0.00004 -0.00008 2.85143 R4 4.15740 0.01559 0.00000 0.00000 0.00000 4.15740 R5 2.05266 -0.00036 0.00001 0.00002 0.00003 2.05269 R6 2.70101 -0.00003 0.00000 -0.00006 -0.00006 2.70095 R7 5.27197 0.00000 -0.00081 0.00060 -0.00021 5.27175 R8 5.83521 0.00170 -0.00091 0.00018 -0.00073 5.83448 R9 2.05251 0.00001 0.00004 0.00001 0.00004 2.05255 R10 2.58906 0.00002 -0.00001 0.00002 0.00000 2.58906 R11 2.05972 0.00001 0.00004 0.00003 0.00006 2.05978 R12 2.85193 0.00004 -0.00002 0.00006 0.00003 2.85196 R13 4.13929 0.01750 0.00000 0.00000 0.00000 4.13929 R14 2.08965 0.00001 0.00004 0.00002 0.00006 2.08971 R15 2.10115 0.00000 -0.00002 -0.00001 -0.00002 2.10113 R16 2.91374 0.00001 0.00002 -0.00008 -0.00006 2.91368 R17 2.08969 0.00002 0.00006 0.00003 0.00009 2.08978 R18 2.10123 -0.00002 -0.00005 -0.00004 -0.00009 2.10114 R19 2.07350 -0.00002 -0.00007 -0.00003 -0.00010 2.07340 R20 2.07440 -0.00020 0.00004 0.00001 0.00005 2.07445 R21 2.74807 -0.00010 -0.00008 0.00001 -0.00007 2.74800 R22 2.74737 0.00002 0.00017 0.00006 0.00023 2.74760 R23 2.60668 -0.00004 0.00005 -0.00002 0.00003 2.60671 R24 2.02503 0.00000 0.00000 0.00001 0.00001 2.02504 R25 2.66767 -0.00012 -0.00007 0.00006 -0.00001 2.66766 R26 2.02449 0.00001 0.00000 0.00002 0.00002 2.02452 R27 2.66670 -0.00023 -0.00009 0.00001 -0.00008 2.66662 A1 2.10610 0.00006 -0.00006 -0.00001 -0.00006 2.10604 A2 2.01207 0.00000 -0.00001 -0.00002 -0.00003 2.01204 A3 2.11365 -0.00006 0.00008 0.00003 0.00011 2.11376 A4 2.12069 -0.00050 0.00001 -0.00007 -0.00006 2.12063 A5 2.06610 0.00024 -0.00012 -0.00003 -0.00015 2.06594 A6 2.07778 0.00036 0.00016 0.00006 0.00022 2.07800 A7 1.52382 0.00221 0.00002 -0.00001 0.00002 1.52383 A8 1.23265 0.00254 -0.00004 0.00009 0.00004 1.23269 A9 0.71783 -0.00028 0.00007 -0.00007 0.00001 0.71784 A10 2.07836 0.00005 0.00004 -0.00002 0.00001 2.07838 A11 2.06533 -0.00011 0.00005 0.00002 0.00007 2.06541 A12 2.12067 0.00006 -0.00009 0.00004 -0.00005 2.12062 A13 2.10556 0.00003 -0.00008 -0.00001 -0.00009 2.10547 A14 2.11239 -0.00004 0.00010 0.00007 0.00016 2.11256 A15 2.01196 0.00000 -0.00007 0.00002 -0.00005 2.01191 A16 1.94075 0.00002 -0.00001 0.00001 0.00001 1.94075 A17 1.87248 -0.00003 0.00005 0.00012 0.00017 1.87265 A18 1.97559 0.00004 -0.00002 -0.00002 -0.00004 1.97555 A19 1.83731 0.00000 -0.00006 -0.00008 -0.00013 1.83718 A20 1.92633 0.00001 -0.00003 -0.00005 -0.00008 1.92625 A21 1.90506 -0.00004 0.00006 0.00001 0.00008 1.90513 A22 1.97565 0.00001 -0.00004 0.00002 -0.00002 1.97563 A23 1.94054 -0.00003 -0.00002 0.00001 -0.00001 1.94053 A24 1.87279 0.00003 0.00008 0.00000 0.00008 1.87288 A25 1.92631 0.00006 -0.00003 0.00000 -0.00003 1.92628 A26 1.90507 -0.00007 0.00005 0.00000 0.00005 1.90512 A27 1.83714 0.00000 -0.00004 -0.00003 -0.00008 1.83706 A28 2.03032 -0.00017 0.00020 0.00019 0.00039 2.03070 A29 1.88746 0.00012 0.00016 0.00009 0.00025 1.88771 A30 1.88797 -0.00024 -0.00014 -0.00003 -0.00017 1.88780 A31 1.89619 -0.00029 -0.00013 -0.00011 -0.00024 1.89596 A32 1.89635 0.00050 -0.00007 -0.00005 -0.00013 1.89622 A33 1.85830 0.00009 -0.00003 -0.00011 -0.00014 1.85816 A34 2.33654 0.00006 -0.00003 0.00006 0.00003 2.33658 A35 1.91381 -0.00007 0.00000 -0.00005 -0.00005 1.91376 A36 1.95111 0.00000 0.00005 -0.00010 -0.00005 1.95106 A37 2.33897 -0.00002 -0.00010 -0.00005 -0.00016 2.33882 A38 1.91448 0.00017 0.00001 0.00000 0.00001 1.91448 A39 1.95167 -0.00007 0.00009 0.00010 0.00019 1.95186 A40 1.99352 0.00078 0.00013 0.00002 0.00014 1.99367 A41 1.55422 -0.00017 0.00012 0.00018 0.00030 1.55451 A42 1.52965 0.00107 0.00033 -0.00011 0.00023 1.52988 A43 1.86509 -0.00010 0.00006 0.00009 0.00015 1.86524 A44 1.86519 -0.00005 -0.00002 0.00007 0.00005 1.86524 D1 -0.00570 0.00037 0.00017 0.00000 0.00018 -0.00552 D2 -2.93912 -0.00022 -0.00007 0.00017 0.00010 -2.93903 D3 -2.79254 0.00035 0.00012 -0.00002 0.00010 -2.79244 D4 0.55722 -0.00024 -0.00013 0.00015 0.00002 0.55724 D5 2.94874 0.00010 -0.00053 -0.00003 -0.00056 2.94818 D6 0.76875 0.00003 -0.00045 -0.00006 -0.00050 0.76824 D7 -1.23153 0.00003 -0.00043 -0.00002 -0.00045 -1.23199 D8 -0.52960 0.00013 -0.00049 -0.00001 -0.00050 -0.53010 D9 -2.70959 0.00006 -0.00041 -0.00003 -0.00044 -2.71003 D10 1.57331 0.00007 -0.00039 0.00000 -0.00039 1.57292 D11 -1.87032 -0.00088 -0.00006 0.00006 0.00000 -1.87032 D12 -1.19867 -0.00138 0.00000 0.00002 0.00002 -1.19866 D13 1.06175 -0.00030 0.00016 -0.00012 0.00004 1.06179 D14 1.73340 -0.00080 0.00022 -0.00016 0.00005 1.73345 D15 2.93906 0.00020 0.00039 -0.00012 0.00027 2.93933 D16 0.00147 0.00022 0.00040 -0.00030 0.00010 0.00157 D17 0.00041 -0.00027 0.00017 0.00006 0.00023 0.00063 D18 -2.93718 -0.00025 0.00018 -0.00012 0.00006 -2.93713 D19 0.77387 0.00109 0.00016 0.00013 0.00028 0.77416 D20 -0.32896 -0.00006 0.00022 0.00002 0.00024 -0.32872 D21 -1.67964 -0.00065 -0.00019 0.00005 -0.00013 -1.67977 D22 0.18647 -0.00078 -0.00014 0.00014 0.00000 0.18646 D23 0.22430 -0.00005 -0.00015 -0.00002 -0.00016 0.22414 D24 2.09041 -0.00018 -0.00010 0.00007 -0.00003 2.09038 D25 2.94146 -0.00005 0.00014 0.00007 0.00021 2.94167 D26 -0.56122 -0.00007 -0.00006 0.00033 0.00027 -0.56095 D27 0.00906 -0.00003 0.00013 -0.00011 0.00002 0.00908 D28 2.78956 -0.00004 -0.00006 0.00015 0.00009 2.78964 D29 2.71608 0.00000 -0.00061 -0.00024 -0.00086 2.71523 D30 -1.56669 -0.00001 -0.00065 -0.00026 -0.00091 -1.56761 D31 0.53594 -0.00006 -0.00055 -0.00018 -0.00073 0.53522 D32 -0.76835 -0.00001 -0.00080 0.00000 -0.00080 -0.76915 D33 1.23207 -0.00002 -0.00084 -0.00002 -0.00086 1.23120 D34 -2.94848 -0.00007 -0.00074 0.00006 -0.00068 -2.94916 D35 -0.00352 0.00005 0.00073 0.00001 0.00075 -0.00277 D36 2.18415 0.00006 0.00066 0.00004 0.00070 2.18485 D37 -2.08799 0.00006 0.00062 0.00000 0.00062 -2.08737 D38 -2.19143 -0.00001 0.00078 0.00005 0.00083 -2.19060 D39 -0.00376 0.00000 0.00071 0.00007 0.00078 -0.00298 D40 2.00729 0.00000 0.00067 0.00003 0.00070 2.00799 D41 2.08050 0.00001 0.00083 0.00016 0.00099 2.08149 D42 -2.01502 0.00002 0.00075 0.00019 0.00094 -2.01408 D43 -0.00397 0.00001 0.00072 0.00015 0.00086 -0.00311 D44 2.63002 -0.00013 -0.00014 0.00008 -0.00006 2.62996 D45 0.49632 0.00005 -0.00039 -0.00008 -0.00047 0.49585 D46 -1.51868 -0.00017 -0.00024 0.00013 -0.00011 -1.51879 D47 -2.62147 0.00055 0.00006 -0.00019 -0.00013 -2.62160 D48 2.13895 -0.00052 -0.00032 -0.00013 -0.00045 2.13850 D49 -0.40325 0.00023 0.00033 0.00003 0.00036 -0.40289 D50 -1.92601 -0.00084 -0.00005 0.00009 0.00004 -1.92597 D51 1.63628 0.00072 0.00016 -0.00014 0.00002 1.63630 D52 0.11351 -0.00035 -0.00022 -0.00008 -0.00030 0.11321 D53 -2.13970 0.00019 0.00002 -0.00009 -0.00007 -2.13977 D54 1.92483 0.00022 -0.00008 -0.00027 -0.00036 1.92447 D55 -0.11460 0.00026 0.00013 -0.00007 0.00006 -0.11454 D56 0.00829 0.00008 -0.00024 0.00020 -0.00004 0.00825 D57 -2.67038 -0.00013 -0.00024 0.00002 -0.00022 -2.67061 D58 2.67682 0.00006 -0.00017 -0.00007 -0.00024 2.67658 D59 -0.00185 -0.00015 -0.00017 -0.00025 -0.00042 -0.00227 D60 0.07388 -0.00008 0.00002 0.00020 0.00022 0.07410 D61 2.85393 -0.00007 0.00006 0.00003 0.00009 2.85403 D62 -1.61190 0.00016 0.00002 0.00005 0.00006 -1.61184 D63 -0.07093 0.00031 0.00024 0.00020 0.00044 -0.07049 D64 1.88294 0.00000 0.00007 -0.00005 0.00001 1.88296 D65 -2.85927 0.00016 0.00029 0.00010 0.00039 -2.85888 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001690 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-7.129155D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3697 -DE/DX = -0.0002 ! ! R3 R(1,12) 1.509 -DE/DX = 0.0 ! ! R4 R(1,17) 2.2 -DE/DX = 0.0156 ! ! R5 R(3,4) 1.0862 -DE/DX = -0.0004 ! ! R6 R(3,5) 1.4293 -DE/DX = 0.0 ! ! R7 R(4,21) 2.7898 -DE/DX = 0.0 ! ! R8 R(4,22) 3.0879 -DE/DX = 0.0017 ! ! R9 R(5,6) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,7) 1.3701 -DE/DX = 0.0 ! ! R11 R(7,8) 1.09 -DE/DX = 0.0 ! ! R12 R(7,9) 1.5092 -DE/DX = 0.0 ! ! R13 R(7,16) 2.1904 -DE/DX = 0.0175 ! ! R14 R(9,10) 1.1058 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1119 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5419 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1058 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0972 -DE/DX = 0.0 ! ! R20 R(15,21) 1.0977 -DE/DX = -0.0002 ! ! R21 R(15,22) 1.4542 -DE/DX = -0.0001 ! ! R22 R(15,23) 1.4538 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3794 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0716 -DE/DX = 0.0 ! ! R25 R(16,23) 1.4117 -DE/DX = -0.0001 ! ! R26 R(17,20) 1.0713 -DE/DX = 0.0 ! ! R27 R(17,22) 1.4112 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 120.6707 -DE/DX = 0.0001 ! ! A2 A(2,1,12) 115.2833 -DE/DX = 0.0 ! ! A3 A(3,1,12) 121.1033 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 121.5065 -DE/DX = -0.0005 ! ! A5 A(1,3,5) 118.3785 -DE/DX = 0.0002 ! ! A6 A(4,3,5) 119.048 -DE/DX = 0.0004 ! ! A7 A(3,4,21) 87.3083 -DE/DX = 0.0022 ! ! A8 A(3,4,22) 70.6256 -DE/DX = 0.0025 ! ! A9 A(21,4,22) 41.1287 -DE/DX = -0.0003 ! ! A10 A(3,5,6) 119.0813 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.3349 -DE/DX = -0.0001 ! ! A12 A(6,5,7) 121.5055 -DE/DX = 0.0001 ! ! A13 A(5,7,8) 120.6395 -DE/DX = 0.0 ! ! A14 A(5,7,9) 121.0313 -DE/DX = 0.0 ! ! A15 A(8,7,9) 115.2768 -DE/DX = 0.0 ! ! A16 A(7,9,10) 111.1965 -DE/DX = 0.0 ! ! A17 A(7,9,11) 107.285 -DE/DX = 0.0 ! ! A18 A(7,9,12) 113.1927 -DE/DX = 0.0 ! ! A19 A(10,9,11) 105.2702 -DE/DX = 0.0 ! ! A20 A(10,9,12) 110.3705 -DE/DX = 0.0 ! ! A21 A(11,9,12) 109.1517 -DE/DX = 0.0 ! ! A22 A(1,12,9) 113.1962 -DE/DX = 0.0 ! ! A23 A(1,12,13) 111.1847 -DE/DX = 0.0 ! ! A24 A(1,12,14) 107.3032 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.3695 -DE/DX = 0.0001 ! ! A26 A(9,12,14) 109.1526 -DE/DX = -0.0001 ! ! A27 A(13,12,14) 105.2603 -DE/DX = 0.0 ! ! A28 A(18,15,21) 116.3286 -DE/DX = -0.0002 ! ! A29 A(18,15,22) 108.1436 -DE/DX = 0.0001 ! ! A30 A(18,15,23) 108.1725 -DE/DX = -0.0002 ! ! A31 A(21,15,22) 108.6439 -DE/DX = -0.0003 ! ! A32 A(21,15,23) 108.6527 -DE/DX = 0.0005 ! ! A33 A(22,15,23) 106.4725 -DE/DX = 0.0001 ! ! A34 A(17,16,19) 133.874 -DE/DX = 0.0001 ! ! A35 A(17,16,23) 109.6532 -DE/DX = -0.0001 ! ! A36 A(19,16,23) 111.7906 -DE/DX = 0.0 ! ! A37 A(16,17,20) 134.0133 -DE/DX = 0.0 ! ! A38 A(16,17,22) 109.6915 -DE/DX = 0.0002 ! ! A39 A(20,17,22) 111.8223 -DE/DX = -0.0001 ! ! A40 A(4,21,15) 114.2205 -DE/DX = 0.0008 ! ! A41 A(4,22,15) 89.0501 -DE/DX = -0.0002 ! ! A42 A(4,22,17) 87.6424 -DE/DX = 0.0011 ! ! A43 A(15,22,17) 106.862 -DE/DX = -0.0001 ! ! A44 A(15,23,16) 106.8675 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.3264 -DE/DX = 0.0004 ! ! D2 D(2,1,3,5) -168.3994 -DE/DX = -0.0002 ! ! D3 D(12,1,3,4) -160.0006 -DE/DX = 0.0003 ! ! D4 D(12,1,3,5) 31.9265 -DE/DX = -0.0002 ! ! D5 D(2,1,12,9) 168.9506 -DE/DX = 0.0001 ! ! D6 D(2,1,12,13) 44.046 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) -70.5616 -DE/DX = 0.0 ! ! D8 D(3,1,12,9) -30.3436 -DE/DX = 0.0001 ! ! D9 D(3,1,12,13) -155.2483 -DE/DX = 0.0001 ! ! D10 D(3,1,12,14) 90.1442 -DE/DX = 0.0001 ! ! D11 D(1,3,4,21) -107.1615 -DE/DX = -0.0009 ! ! D12 D(1,3,4,22) -68.679 -DE/DX = -0.0014 ! ! D13 D(5,3,4,21) 60.8338 -DE/DX = -0.0003 ! ! D14 D(5,3,4,22) 99.3163 -DE/DX = -0.0008 ! ! D15 D(1,3,5,6) 168.3955 -DE/DX = 0.0002 ! ! D16 D(1,3,5,7) 0.0841 -DE/DX = 0.0002 ! ! D17 D(4,3,5,6) 0.0232 -DE/DX = -0.0003 ! ! D18 D(4,3,5,7) -168.2882 -DE/DX = -0.0002 ! ! D19 D(3,4,21,15) 44.3396 -DE/DX = 0.0011 ! ! D20 D(22,4,21,15) -18.848 -DE/DX = -0.0001 ! ! D21 D(3,4,22,15) -96.2361 -DE/DX = -0.0006 ! ! D22 D(3,4,22,17) 10.6839 -DE/DX = -0.0008 ! ! D23 D(21,4,22,15) 12.8516 -DE/DX = -0.0001 ! ! D24 D(21,4,22,17) 119.7716 -DE/DX = -0.0002 ! ! D25 D(3,5,7,8) 168.5335 -DE/DX = -0.0001 ! ! D26 D(3,5,7,9) -32.1556 -DE/DX = -0.0001 ! ! D27 D(6,5,7,8) 0.519 -DE/DX = 0.0 ! ! D28 D(6,5,7,9) 159.8298 -DE/DX = 0.0 ! ! D29 D(5,7,9,10) 155.6201 -DE/DX = 0.0 ! ! D30 D(5,7,9,11) -89.7648 -DE/DX = 0.0 ! ! D31 D(5,7,9,12) 30.7073 -DE/DX = -0.0001 ! ! D32 D(8,7,9,10) -44.023 -DE/DX = 0.0 ! ! D33 D(8,7,9,11) 70.5921 -DE/DX = 0.0 ! ! D34 D(8,7,9,12) -168.9357 -DE/DX = -0.0001 ! ! D35 D(7,9,12,1) -0.2016 -DE/DX = 0.0001 ! ! D36 D(7,9,12,13) 125.1427 -DE/DX = 0.0001 ! ! D37 D(7,9,12,14) -119.6328 -DE/DX = 0.0001 ! ! D38 D(10,9,12,1) -125.5598 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -0.2155 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 115.009 -DE/DX = 0.0 ! ! D41 D(11,9,12,1) 119.2037 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -115.452 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -0.2275 -DE/DX = 0.0 ! ! D44 D(18,15,21,4) 150.6889 -DE/DX = -0.0001 ! ! D45 D(22,15,21,4) 28.4371 -DE/DX = 0.0001 ! ! D46 D(23,15,21,4) -87.0139 -DE/DX = -0.0002 ! ! D47 D(18,15,22,4) -150.1992 -DE/DX = 0.0005 ! ! D48 D(18,15,22,17) 122.5529 -DE/DX = -0.0005 ! ! D49 D(21,15,22,4) -23.1046 -DE/DX = 0.0002 ! ! D50 D(21,15,22,17) -110.3525 -DE/DX = -0.0008 ! ! D51 D(23,15,22,4) 93.7518 -DE/DX = 0.0007 ! ! D52 D(23,15,22,17) 6.5039 -DE/DX = -0.0004 ! ! D53 D(18,15,23,16) -122.5955 -DE/DX = 0.0002 ! ! D54 D(21,15,23,16) 110.2846 -DE/DX = 0.0002 ! ! D55 D(22,15,23,16) -6.5659 -DE/DX = 0.0003 ! ! D56 D(19,16,17,20) 0.4749 -DE/DX = 0.0001 ! ! D57 D(19,16,17,22) -153.0017 -DE/DX = -0.0001 ! ! D58 D(23,16,17,20) 153.3703 -DE/DX = 0.0001 ! ! D59 D(23,16,17,22) -0.1063 -DE/DX = -0.0001 ! ! D60 D(17,16,23,15) 4.2329 -DE/DX = -0.0001 ! ! D61 D(19,16,23,15) 163.5184 -DE/DX = -0.0001 ! ! D62 D(16,17,22,4) -92.3552 -DE/DX = 0.0002 ! ! D63 D(16,17,22,15) -4.0637 -DE/DX = 0.0003 ! ! D64 D(20,17,22,4) 107.8846 -DE/DX = 0.0 ! ! D65 D(20,17,22,15) -163.824 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674145 1.807863 1.085891 2 1 0 -0.001390 1.359643 1.816741 3 6 0 -1.958785 2.137057 1.428486 4 1 0 -2.343265 1.957852 2.428456 5 6 0 -2.872509 2.483472 0.385397 6 1 0 -3.931300 2.560435 0.615045 7 6 0 -2.419617 2.467844 -0.907559 8 1 0 -3.117544 2.541357 -1.741524 9 6 0 -0.986769 2.811152 -1.234204 10 1 0 -0.673430 2.351631 -2.189945 11 1 0 -0.941340 3.908418 -1.408061 12 6 0 -0.000917 2.435939 -0.109610 13 1 0 0.802509 1.785914 -0.503066 14 1 0 0.514010 3.355114 0.245837 15 6 0 -3.286382 -0.762262 0.636182 16 6 0 -2.078708 0.306361 -1.006088 17 6 0 -1.198382 -0.032466 0.000366 18 1 0 -3.609160 -1.808751 0.568152 19 1 0 -1.970053 0.496165 -2.055133 20 1 0 -0.141231 -0.201770 0.038905 21 1 0 -3.842926 -0.125630 1.336153 22 8 0 -1.880898 -0.745204 1.009097 23 8 0 -3.367778 -0.175432 -0.691473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089790 0.000000 3 C 1.369686 2.141614 0.000000 4 H 2.147310 2.493277 1.086223 0.000000 5 C 2.404152 3.399274 1.429311 2.174964 0.000000 6 H 3.375962 4.281375 2.175259 2.484638 1.086140 7 C 2.730584 3.807590 2.403932 3.375636 1.370069 8 H 3.808213 4.875255 3.399285 4.281206 2.141772 9 C 2.546991 3.519391 2.913612 3.997909 2.507288 10 H 3.320661 4.182010 3.845935 4.926768 3.389058 11 H 3.271624 4.216528 3.495556 4.526473 2.996060 12 C 1.508953 2.206636 2.507651 3.486680 2.914332 13 H 2.169279 2.491880 3.388058 4.303403 3.844699 14 H 2.124003 2.591386 2.999506 3.857484 3.499678 15 C 3.692095 4.085018 3.285774 3.391274 3.281611 16 C 2.933204 3.659647 3.048439 3.820145 2.702992 17 C 2.200000 2.582629 2.706394 3.341818 3.046456 18 H 4.686391 4.961220 4.362718 4.387542 4.358811 19 H 3.642247 4.428615 3.850747 4.730580 3.274141 20 H 2.327832 2.370288 3.271781 3.901651 3.845837 21 H 3.720511 4.146613 2.945889 2.789804 2.941609 22 O 2.824943 2.935170 2.913654 3.087860 3.434624 23 O 3.787894 4.469917 3.439054 3.915928 2.911136 6 7 8 9 10 6 H 0.000000 7 C 2.147575 0.000000 8 H 2.493187 1.089956 0.000000 9 C 3.486092 1.509175 2.206890 0.000000 10 H 4.304101 2.169606 2.492142 1.105795 0.000000 11 H 3.853554 2.123925 2.591509 1.111882 1.762584 12 C 3.998566 2.547125 3.519605 1.541882 2.187961 13 H 4.925343 3.318243 4.179867 2.187965 2.311707 14 H 4.530851 3.274711 4.219003 2.176867 2.889640 15 C 3.384772 3.683477 4.073805 4.642828 4.950843 16 C 3.337817 2.190419 2.572013 2.741960 2.749446 17 C 3.817042 2.926993 3.652660 3.107267 3.279780 18 H 4.381296 4.677820 4.949719 5.609717 5.790888 19 H 3.903530 2.325199 2.365987 2.645740 2.267634 20 H 4.725075 3.635062 4.421890 3.378379 3.430869 21 H 2.782580 3.712972 4.136556 4.836223 5.349383 22 O 3.909817 3.779876 4.460570 4.298783 4.613267 23 O 3.083750 2.816489 2.923382 3.857907 3.986349 11 12 13 14 15 11 H 0.000000 12 C 2.176824 0.000000 13 H 2.892239 1.105818 0.000000 14 H 2.271468 1.111923 1.762519 0.000000 15 C 5.611898 4.645318 4.950769 5.616772 0.000000 16 C 3.798684 3.107409 3.277731 4.193375 2.301627 17 C 4.192887 2.745731 2.750184 3.803713 2.301437 18 H 6.611255 5.612145 5.790678 6.615883 1.097248 19 H 3.622213 3.380130 3.429208 4.431548 3.249543 20 H 4.430297 2.645610 2.266112 3.622649 3.250057 21 H 5.676571 4.838688 5.349466 5.682187 1.097725 22 O 5.327440 3.860765 3.986712 4.809444 1.454215 23 O 4.804053 4.300416 4.612339 5.330251 1.453844 16 17 18 19 20 16 C 0.000000 17 C 1.379394 0.000000 18 H 3.048642 3.047855 0.000000 19 H 1.071599 2.258318 3.857581 0.000000 20 H 2.259209 1.071316 3.858630 2.866478 0.000000 21 H 2.963980 2.964223 1.864770 3.923659 3.923161 22 O 2.281642 1.411156 2.076645 3.307332 2.064712 23 O 1.411669 2.281526 2.076692 2.065004 3.308285 21 22 23 21 H 0.000000 22 O 2.083360 0.000000 23 O 2.083150 2.329675 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019307 -1.366217 -0.310863 2 1 0 -0.865282 -2.438501 -0.192010 3 6 0 -0.591979 -0.719942 -1.440358 4 1 0 -0.086689 -1.251425 -2.241662 5 6 0 -0.586957 0.709354 -1.444451 6 1 0 -0.078487 1.233189 -2.248662 7 6 0 -1.008350 1.364337 -0.317281 8 1 0 -0.848560 2.436707 -0.205500 9 6 0 -2.077968 0.776233 0.570222 10 1 0 -1.999152 1.164719 1.602525 11 1 0 -3.057942 1.142377 0.193565 12 6 0 -2.082288 -0.765633 0.575878 13 1 0 -2.001740 -1.146972 1.610733 14 1 0 -3.065820 -1.129045 0.205783 15 6 0 2.411918 -0.003057 -0.318310 16 6 0 0.633821 0.692342 0.967099 17 6 0 0.633516 -0.687042 0.972451 18 1 0 3.451308 -0.003343 0.033288 19 1 0 0.251746 1.437724 1.635493 20 1 0 0.246574 -1.428743 1.641684 21 1 0 2.265987 -0.006406 -1.406286 22 8 0 1.743333 -1.165615 0.244004 23 8 0 1.745870 1.164048 0.236586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9511830 1.0799718 0.9906553 ********************************************************************** 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 -- -1.16752 -1.08732 -1.05797 -0.96533 -0.95406 Alpha occ. eigenvalues -- -0.94892 -0.87027 -0.80269 -0.79092 -0.76404 Alpha occ. eigenvalues -- -0.65924 -0.63373 -0.62277 -0.60056 -0.58302 Alpha occ. eigenvalues -- -0.56826 -0.55504 -0.53044 -0.50619 -0.49875 Alpha occ. eigenvalues -- -0.49252 -0.48479 -0.46351 -0.46263 -0.44424 Alpha occ. eigenvalues -- -0.43070 -0.42327 -0.38998 -0.31143 -0.30023 Alpha virt. eigenvalues -- 0.01762 0.02371 0.06106 0.08303 0.08743 Alpha virt. eigenvalues -- 0.11210 0.14366 0.14853 0.16304 0.17129 Alpha virt. eigenvalues -- 0.17256 0.18335 0.18446 0.18887 0.19176 Alpha virt. eigenvalues -- 0.20417 0.20842 0.20885 0.21234 0.21758 Alpha virt. eigenvalues -- 0.22034 0.22666 0.23047 0.23514 0.24071 Alpha virt. eigenvalues -- 0.24165 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16752 -1.08732 -1.05797 -0.96533 -0.95406 1 1 C 1S 0.07704 0.34493 -0.04896 -0.08555 -0.02648 2 1PX 0.01876 -0.02903 -0.01460 -0.03225 -0.13207 3 1PY 0.02742 0.10726 0.00163 -0.03771 -0.01581 4 1PZ 0.00066 -0.01374 -0.00361 0.13658 0.13081 5 2 H 1S 0.02717 0.11080 -0.02684 -0.01408 -0.00782 6 3 C 1S 0.07724 0.31556 -0.02465 -0.31941 -0.28802 7 1PX 0.00640 -0.04494 -0.00230 -0.00084 -0.03306 8 1PY 0.01421 0.05094 0.01687 -0.06712 -0.06381 9 1PZ 0.03257 0.10750 -0.01367 0.00116 0.00072 10 4 H 1S 0.02557 0.09001 -0.01179 -0.13355 -0.12373 11 5 C 1S 0.07751 0.31565 0.02347 -0.31538 -0.29466 12 1PX 0.00639 -0.04525 0.00270 -0.00098 -0.03164 13 1PY -0.01388 -0.04994 0.01724 0.06995 0.05937 14 1PZ 0.03284 0.10798 0.01325 0.00249 -0.00265 15 6 H 1S 0.02571 0.09003 0.01149 -0.13184 -0.12654 16 7 C 1S 0.07768 0.34559 0.04790 -0.07749 -0.04018 17 1PX 0.01890 -0.02994 0.01507 -0.03168 -0.13166 18 1PY -0.02756 -0.10702 0.00214 0.03885 0.01701 19 1PZ 0.00089 -0.01317 0.00371 0.13632 0.13082 20 8 H 1S 0.02749 0.11113 0.02668 -0.01025 -0.01435 21 9 C 1S 0.05241 0.35896 0.01670 0.12692 0.37319 22 1PX 0.01956 0.06095 0.00833 -0.00703 -0.05604 23 1PY -0.00806 -0.05549 0.01109 -0.01974 -0.07367 24 1PZ -0.00938 -0.05347 -0.00325 0.05369 0.03785 25 10 H 1S 0.02162 0.13688 0.00961 0.08503 0.17007 26 11 H 1S 0.01696 0.13860 0.00639 0.04788 0.17446 27 12 C 1S 0.05228 0.35862 -0.01842 0.12306 0.38059 28 1PX 0.01949 0.06104 -0.00841 -0.00807 -0.05365 29 1PY 0.00797 0.05496 0.01084 0.02247 0.06985 30 1PZ -0.00942 -0.05388 0.00341 0.05440 0.03577 31 13 H 1S 0.02159 0.13679 -0.01026 0.08321 0.17347 32 14 H 1S 0.01690 0.13838 -0.00709 0.04625 0.17798 33 15 C 1S 0.32513 -0.12373 0.00077 -0.34817 0.26600 34 1PX -0.15293 0.02540 0.00006 -0.02611 0.02762 35 1PY 0.00048 0.00025 0.24766 -0.00036 0.00102 36 1PZ 0.11644 -0.03721 -0.00064 0.03160 0.00282 37 16 C 1S 0.30220 0.08199 0.15911 0.37025 -0.22976 38 1PX 0.13559 -0.09682 0.11912 -0.00960 0.00410 39 1PY -0.07450 -0.01650 0.11523 -0.08378 0.05509 40 1PZ -0.09807 0.00575 -0.07841 0.05807 -0.00179 41 17 C 1S 0.30233 0.08074 -0.15915 0.36894 -0.22745 42 1PX 0.13586 -0.09701 -0.11860 -0.00897 0.00275 43 1PY 0.07355 0.01749 0.11623 0.08517 -0.05678 44 1PZ -0.09891 0.00618 0.07783 0.05718 -0.00142 45 18 H 1S 0.09804 -0.04807 0.00025 -0.16008 0.13004 46 19 H 1S 0.07469 0.05980 0.06782 0.16580 -0.08188 47 20 H 1S 0.07462 0.05936 -0.06800 0.16437 -0.07963 48 21 H 1S 0.10490 -0.03403 0.00028 -0.17223 0.10692 49 22 O 1S 0.46786 -0.14770 -0.62280 -0.06406 0.07234 50 1PX -0.06427 -0.03356 0.06045 -0.17156 0.13808 51 1PY 0.21111 -0.05289 -0.08821 -0.04766 0.04323 52 1PZ 0.02743 0.00911 -0.02950 0.14521 -0.08852 53 23 O 1S 0.46719 -0.14534 0.62347 -0.06529 0.07527 54 1PX -0.06461 -0.03396 -0.06033 -0.17229 0.13962 55 1PY -0.21073 0.05273 -0.08852 0.04933 -0.04481 56 1PZ 0.02852 0.00900 0.02964 0.14526 -0.08888 6 7 8 9 10 O O O O O Eigenvalues -- -0.94892 -0.87027 -0.80269 -0.79092 -0.76404 1 1 C 1S -0.45206 -0.02277 -0.09563 0.03350 0.36107 2 1PX 0.01474 0.02622 -0.00685 0.18758 0.01413 3 1PY 0.01396 0.00328 -0.00805 0.00378 -0.13989 4 1PZ 0.02308 0.02540 0.13634 -0.21664 0.03410 5 2 H 1S -0.21425 -0.00972 -0.02610 0.01573 0.25153 6 3 C 1S -0.23636 -0.03375 -0.16804 0.24943 -0.20648 7 1PX 0.03541 0.01972 0.01451 0.02535 -0.08284 8 1PY 0.16245 -0.00009 0.11232 -0.16171 -0.22420 9 1PZ -0.09800 0.00199 -0.01381 0.01353 0.21334 10 4 H 1S -0.10369 -0.00984 -0.09876 0.15899 -0.14547 11 5 C 1S 0.23235 -0.03431 0.17027 -0.24868 -0.20646 12 1PX -0.03500 0.01990 -0.01317 -0.02655 -0.08135 13 1PY 0.16397 -0.00045 0.11026 -0.16251 0.22594 14 1PZ 0.09700 0.00182 0.01167 -0.01361 0.21204 15 6 H 1S 0.10201 -0.01006 0.10001 -0.15855 -0.14540 16 7 C 1S 0.45210 -0.02359 0.09222 -0.03550 0.36146 17 1PX -0.01820 0.02649 0.00605 -0.18805 0.01403 18 1PY 0.01418 -0.00361 -0.01066 0.00536 0.13997 19 1PZ -0.02158 0.02585 -0.13713 0.21595 0.03315 20 8 H 1S 0.21412 -0.01027 0.02340 -0.01726 0.25151 21 9 C 1S 0.24843 -0.05275 -0.04949 0.35270 -0.14248 22 1PX 0.06261 0.02812 -0.00335 -0.02822 0.16351 23 1PY 0.14346 0.00728 -0.02705 0.19068 0.15381 24 1PZ -0.05378 0.01821 -0.03754 0.02748 -0.11474 25 10 H 1S 0.11698 -0.00800 -0.05424 0.20912 -0.08911 26 11 H 1S 0.11643 -0.03903 -0.01797 0.20086 -0.09649 27 12 C 1S -0.23995 -0.05210 0.05086 -0.35176 -0.14353 28 1PX -0.06307 0.02809 0.00202 0.02837 0.16259 29 1PY 0.14578 -0.00771 -0.02541 0.19124 -0.15499 30 1PZ 0.05323 0.01811 0.03841 -0.02840 -0.11381 31 13 H 1S -0.11350 -0.00764 0.05493 -0.20856 -0.08938 32 14 H 1S -0.11225 -0.03862 0.01887 -0.20033 -0.09734 33 15 C 1S 0.00729 0.45480 0.00003 0.00008 0.04469 34 1PX 0.00071 0.09978 0.00024 0.00027 0.02762 35 1PY -0.06634 -0.00072 0.26778 0.11199 0.00161 36 1PZ -0.00030 -0.08109 -0.00100 -0.00008 -0.01520 37 16 C 1S 0.07075 0.23784 -0.32950 -0.11359 -0.03721 38 1PX -0.04933 -0.12825 -0.01507 -0.01640 -0.05791 39 1PY 0.05857 -0.21533 -0.23179 -0.07936 0.07617 40 1PZ -0.00219 0.09986 -0.03783 0.01130 -0.02509 41 17 C 1S -0.08366 0.23777 0.33029 0.11413 -0.03384 42 1PX 0.04871 -0.12807 0.01442 0.01631 -0.05711 43 1PY 0.05525 0.21625 -0.23101 -0.07911 -0.07865 44 1PZ 0.00037 0.09823 0.03913 -0.01003 -0.02392 45 18 H 1S 0.00351 0.24158 -0.00007 0.00014 0.03394 46 19 H 1S 0.07320 0.09222 -0.25496 -0.06590 0.02398 47 20 H 1S -0.07843 0.09211 0.25511 0.06626 0.02678 48 21 H 1S 0.00339 0.23949 0.00015 -0.00018 0.01983 49 22 O 1S 0.09516 -0.36909 -0.11343 -0.05163 0.03234 50 1PX 0.05525 0.10659 -0.28623 -0.12778 0.01477 51 1PY 0.02270 0.16915 -0.05938 -0.02400 -0.03444 52 1PZ -0.02526 -0.08400 0.22245 0.07920 -0.03015 53 23 O 1S -0.09290 -0.36979 0.11239 0.05159 0.03319 54 1PX -0.04803 0.10615 0.28578 0.12816 0.01830 55 1PY 0.02088 -0.16975 -0.06164 -0.02498 0.03349 56 1PZ 0.01944 -0.08266 -0.22183 -0.07851 -0.03345 11 12 13 14 15 O O O O O Eigenvalues -- -0.65924 -0.63373 -0.62277 -0.60056 -0.58302 1 1 C 1S 0.02983 -0.00924 0.05414 -0.21634 0.01695 2 1PX -0.05960 -0.08066 -0.03412 -0.04036 0.05529 3 1PY 0.13820 0.18888 -0.25138 0.17304 -0.00504 4 1PZ -0.05684 -0.03803 -0.06583 -0.13980 0.11668 5 2 H 1S -0.08849 -0.13477 0.17787 -0.24090 0.02434 6 3 C 1S -0.05458 0.00741 0.04139 0.21909 0.01486 7 1PX -0.10775 -0.15322 0.02931 0.05080 0.07491 8 1PY 0.02772 0.12163 -0.16751 -0.11795 0.05085 9 1PZ 0.16229 0.12391 -0.17694 -0.14169 -0.02841 10 4 H 1S -0.14326 -0.14345 0.16334 0.23330 0.02576 11 5 C 1S -0.05378 0.00833 0.04402 -0.21882 0.01677 12 1PX -0.10773 -0.15415 0.03058 -0.05113 0.07448 13 1PY -0.02567 -0.11927 0.16776 -0.11656 -0.05062 14 1PZ 0.16232 0.12433 -0.17895 0.14152 -0.02898 15 6 H 1S -0.14262 -0.14275 0.16560 -0.23262 0.02735 16 7 C 1S 0.02898 -0.00932 0.05224 0.21688 0.01581 17 1PX -0.06067 -0.08220 -0.03313 0.04172 0.05399 18 1PY -0.13914 -0.18849 0.24953 0.17451 0.00254 19 1PZ -0.05693 -0.03782 -0.06923 0.13920 0.11562 20 8 H 1S -0.08968 -0.13481 0.17567 0.24167 0.02145 21 9 C 1S 0.00652 -0.01676 0.00704 -0.17477 -0.00308 22 1PX -0.00216 0.06731 -0.17482 0.17846 0.25233 23 1PY -0.06130 -0.07520 0.13769 -0.06710 0.01763 24 1PZ -0.16189 -0.14070 0.01226 -0.07372 0.25081 25 10 H 1S -0.11998 -0.10654 0.03394 -0.13482 0.17884 26 11 H 1S 0.02462 -0.03377 0.13430 -0.18526 -0.20810 27 12 C 1S 0.00553 -0.01662 0.00548 0.17486 -0.00445 28 1PX -0.00134 0.06779 -0.17428 -0.17782 0.25355 29 1PY 0.06053 0.07372 -0.13601 -0.06589 -0.01680 30 1PZ -0.16247 -0.14103 0.01279 0.07663 0.25055 31 13 H 1S -0.12062 -0.10617 0.03239 0.13599 0.17849 32 14 H 1S 0.02349 -0.03415 0.13297 0.18457 -0.20919 33 15 C 1S -0.09741 0.00361 -0.02976 -0.00044 -0.12681 34 1PX -0.24121 0.31220 0.09159 0.00015 -0.20084 35 1PY 0.00040 0.00035 0.00090 0.16280 0.00086 36 1PZ 0.12636 0.32255 0.34931 0.00291 0.28701 37 16 C 1S -0.06452 0.02116 -0.02608 0.04001 -0.04665 38 1PX 0.11964 0.00834 0.16619 -0.11813 -0.17536 39 1PY -0.26284 0.02108 -0.08817 0.03054 -0.15544 40 1PZ -0.19264 0.19696 0.06414 0.06138 0.04362 41 17 C 1S -0.06459 0.02110 -0.02558 -0.04132 -0.04653 42 1PX 0.12004 0.00799 0.16643 0.11857 -0.17549 43 1PY 0.26147 -0.01965 0.08846 0.03144 0.15572 44 1PZ -0.19414 0.19677 0.06332 -0.06287 0.04312 45 18 H 1S -0.17571 0.26156 0.11058 0.00042 -0.14134 46 19 H 1S -0.26053 0.08391 -0.06551 0.09978 -0.02294 47 20 H 1S -0.26048 0.08337 -0.06597 -0.10190 -0.02204 48 21 H 1S -0.12278 -0.23565 -0.24675 -0.00262 -0.24673 49 22 O 1S -0.15134 0.07742 -0.09760 0.02356 0.07515 50 1PX -0.06265 0.24102 0.10863 -0.13916 0.25613 51 1PY 0.27046 -0.07392 0.17211 -0.03664 0.08756 52 1PZ -0.02757 0.20551 0.20512 0.12048 -0.14886 53 23 O 1S -0.15126 0.07759 -0.09748 -0.02495 0.07499 54 1PX -0.06355 0.24076 0.10814 0.14136 0.25557 55 1PY -0.27026 0.07483 -0.17064 -0.04113 -0.08917 56 1PZ -0.02550 0.20597 0.20602 -0.11885 -0.14734 16 17 18 19 20 O O O O O Eigenvalues -- -0.56826 -0.55504 -0.53044 -0.50619 -0.49875 1 1 C 1S 0.12207 0.01322 0.01923 0.07410 0.01766 2 1PX -0.06244 0.08887 -0.26878 -0.10261 -0.03868 3 1PY -0.05808 0.03853 -0.02852 0.41589 0.00017 4 1PZ 0.00112 0.05535 0.30457 -0.10260 0.09374 5 2 H 1S 0.09207 -0.00616 0.03018 -0.28774 0.00742 6 3 C 1S -0.09796 0.00354 0.00230 0.02684 -0.03593 7 1PX -0.07209 0.04715 0.00788 -0.16086 0.10401 8 1PY 0.05311 0.05202 0.29644 0.02514 -0.12223 9 1PZ 0.09685 0.07365 -0.24774 0.25014 -0.13524 10 4 H 1S -0.14115 -0.03984 0.03457 -0.18584 0.13694 11 5 C 1S 0.09811 0.00446 0.00174 -0.02626 -0.03663 12 1PX 0.07236 0.04726 0.00470 0.15856 0.10825 13 1PY 0.05035 -0.05147 -0.29816 0.02204 0.12107 14 1PZ -0.09795 0.07295 -0.24532 -0.24947 -0.14074 15 6 H 1S 0.14107 -0.03857 0.03330 0.18456 0.14046 16 7 C 1S -0.12218 0.01216 0.01967 -0.07417 0.01630 17 1PX 0.06114 0.08835 -0.26935 0.10514 -0.03577 18 1PY -0.05911 -0.03967 0.03208 0.41533 0.00858 19 1PZ 0.00081 0.05521 0.30367 0.09891 0.09623 20 8 H 1S -0.09251 -0.00746 0.03034 0.28735 0.01309 21 9 C 1S 0.03338 0.01836 0.00907 -0.03525 0.04579 22 1PX -0.02827 0.19845 0.21043 -0.07329 0.11540 23 1PY 0.00652 -0.04732 0.25020 0.01511 -0.11941 24 1PZ 0.11298 0.24484 -0.21521 0.21371 -0.09916 25 10 H 1S 0.10260 0.16404 -0.06836 0.13001 -0.08191 26 11 H 1S 0.00927 -0.18582 -0.01820 -0.01945 -0.05516 27 12 C 1S -0.03343 0.01749 0.00909 0.03483 0.04640 28 1PX 0.02881 0.20016 0.20886 0.07276 0.11695 29 1PY 0.00534 0.04829 -0.25294 0.01330 0.11827 30 1PZ -0.11450 0.24348 -0.21288 -0.21260 -0.10529 31 13 H 1S -0.10346 0.16333 -0.06743 -0.12897 -0.08497 32 14 H 1S -0.00953 -0.18657 -0.01893 0.01862 -0.05458 33 15 C 1S -0.00011 0.09120 0.01989 0.00061 -0.06330 34 1PX -0.00005 0.25044 -0.06013 -0.00478 0.34515 35 1PY 0.32790 -0.00006 -0.00088 -0.07744 -0.00184 36 1PZ -0.00224 0.06024 -0.03645 0.00202 -0.07819 37 16 C 1S 0.17769 -0.06602 -0.02018 -0.06321 0.04740 38 1PX -0.20318 0.18561 0.06307 0.00680 -0.03688 39 1PY 0.11534 0.15337 0.06403 -0.01478 -0.34398 40 1PZ 0.21323 -0.20590 0.00687 -0.01776 -0.17614 41 17 C 1S -0.17749 -0.06649 -0.01935 0.06189 0.04902 42 1PX 0.20347 0.18612 0.06243 -0.00640 -0.03567 43 1PY 0.11393 -0.15475 -0.06436 -0.02279 0.34241 44 1PZ -0.21279 -0.20474 0.00730 0.02209 -0.17755 45 18 H 1S -0.00065 0.23624 -0.04186 -0.00272 0.20576 46 19 H 1S 0.30062 -0.08394 0.01284 -0.03511 -0.22605 47 20 H 1S -0.30032 -0.08413 0.01352 0.04043 -0.22480 48 21 H 1S 0.00086 -0.01471 0.04647 -0.00053 -0.00374 49 22 O 1S 0.07727 -0.14259 -0.04225 -0.04314 0.11001 50 1PX -0.26714 -0.22119 -0.05124 0.02710 -0.01204 51 1PY -0.11607 0.08764 0.06779 0.11954 -0.26448 52 1PZ 0.17489 0.24120 0.04675 0.01712 -0.01847 53 23 O 1S -0.07679 -0.14232 -0.04142 0.04016 0.11169 54 1PX 0.26703 -0.22166 -0.05154 -0.02597 -0.01184 55 1PY -0.11656 -0.08537 -0.06600 0.11196 0.26900 56 1PZ -0.17480 0.24076 0.04846 -0.01792 -0.02094 21 22 23 24 25 O O O O O Eigenvalues -- -0.49252 -0.48479 -0.46351 -0.46263 -0.44424 1 1 C 1S -0.00877 -0.00834 0.01511 -0.01823 -0.03728 2 1PX 0.03010 0.03897 0.10985 0.18348 0.00585 3 1PY -0.04072 -0.06078 0.17217 -0.01523 -0.07829 4 1PZ -0.02163 0.02116 0.05927 0.16246 -0.07446 5 2 H 1S 0.02585 0.04470 -0.10731 0.04228 0.04054 6 3 C 1S 0.04076 -0.01582 0.02336 -0.02398 -0.03241 7 1PX -0.07506 0.03545 0.02306 0.23095 -0.00997 8 1PY 0.26497 0.00365 -0.00715 0.13859 0.00831 9 1PZ 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H 0.870985 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857383 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.787242 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.001353 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.001738 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872664 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.819423 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.819294 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873696 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.421335 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.422079 Mulliken charges: 1 1 C -0.104888 2 H 0.133198 3 C -0.170996 4 H 0.143170 5 C -0.172706 6 H 0.143299 7 C -0.103112 8 H 0.133168 9 C -0.263071 10 H 0.129042 11 H 0.142681 12 C -0.262593 13 H 0.129015 14 H 0.142617 15 C 0.212758 16 C -0.001353 17 C -0.001738 18 H 0.127336 19 H 0.180577 20 H 0.180706 21 H 0.126304 22 O -0.421335 23 O -0.422079 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028310 3 C -0.027826 5 C -0.029407 7 C 0.030056 9 C 0.008652 12 C 0.009039 15 C 0.466399 16 C 0.179224 17 C 0.178967 22 O -0.421335 23 O -0.422079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1340 Y= 0.0040 Z= 0.8303 Tot= 1.4055 N-N= 3.820856085179D+02 E-N=-6.879084591478D+02 KE=-3.753854280310D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167522 -1.025793 2 O -1.087325 -1.118635 3 O -1.057968 -0.868555 4 O -0.965332 -0.963379 5 O -0.954062 -0.975244 6 O -0.948916 -0.987020 7 O -0.870274 -0.802773 8 O -0.802692 -0.746712 9 O -0.790921 -0.809801 10 O -0.764038 -0.794267 11 O -0.659236 -0.634985 12 O -0.633727 -0.604650 13 O -0.622766 -0.606326 14 O -0.600559 -0.640590 15 O -0.583017 -0.549712 16 O -0.568265 -0.542387 17 O -0.555044 -0.510114 18 O -0.530442 -0.500436 19 O -0.506191 -0.530726 20 O -0.498749 -0.477036 21 O -0.492518 -0.498798 22 O -0.484794 -0.337554 23 O -0.463511 -0.418407 24 O -0.462633 -0.472203 25 O -0.444239 -0.398834 26 O -0.430699 -0.450998 27 O -0.423269 -0.446123 28 O -0.389978 -0.389782 29 O -0.311430 -0.374145 30 O -0.300228 -0.293285 31 V 0.017623 -0.303363 32 V 0.023711 -0.279898 33 V 0.061056 -0.189924 34 V 0.083028 -0.150613 35 V 0.087427 -0.258892 36 V 0.112102 -0.134235 37 V 0.143658 -0.214646 38 V 0.148528 -0.228381 39 V 0.163036 -0.122696 40 V 0.171293 -0.195285 41 V 0.172558 -0.221912 42 V 0.183352 -0.200128 43 V 0.184461 -0.270853 44 V 0.188870 -0.271674 45 V 0.191755 -0.245515 46 V 0.204171 -0.223579 47 V 0.208419 -0.237026 48 V 0.208853 -0.255382 49 V 0.212341 -0.251915 50 V 0.217579 -0.270430 51 V 0.220341 -0.265360 52 V 0.226664 -0.262402 53 V 0.230468 -0.257511 54 V 0.235139 -0.242443 55 V 0.240705 -0.243960 56 V 0.241648 -0.215131 Total kinetic energy from orbitals=-3.753854280310D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C9H12O2|SB6014|02-Nov-201 7|0||# opt=modredundant freq pm6 geom=connectivity gfprint integral=gr id=ultrafine pop=full||EX2_reactantsPM6||0,1|C,-0.6741447155,1.8078631 076,1.0858912175|H,-0.0013897543,1.3596429135,1.8167408691|C,-1.958785 0301,2.1370571415,1.4284855092|H,-2.3432646166,1.957852412,2.428456143 6|C,-2.8725088398,2.4834720715,0.3853966787|H,-3.9312999978,2.56043481 38,0.6150445003|C,-2.4196166003,2.4678437752,-0.9075586921|H,-3.117543 5974,2.5413565027,-1.7415242499|C,-0.9867691751,2.8111522805,-1.234203 8085|H,-0.6734295704,2.3516311042,-2.1899449064|H,-0.9413398946,3.9084 178069,-1.4080609824|C,-0.0009169967,2.4359390584,-0.1096098033|H,0.80 25090908,1.7859139794,-0.5030659675|H,0.5140098938,3.3551136275,0.2458 367431|C,-3.2863822986,-0.7622618303,0.6361817877|C,-2.0787075191,0.30 63611313,-1.0060884803|C,-1.1983817032,-0.0324659497,0.0003661185|H,-3 .6091601939,-1.8087505806,0.5681519991|H,-1.9700531085,0.4961645499,-2 .0551325921|H,-0.1412307118,-0.2017700409,0.0389049105|H,-3.8429256021 ,-0.1256301531,1.3361529985|O,-1.8808983861,-0.7452038686,1.0090965184 |O,-3.3677776226,-0.1754321929,-0.6914734516||Version=EM64W-G09RevD.01 |State=1-A|HF=-0.0082392|RMSD=5.768e-009|RMSF=4.182e-003|Dipole=0.4153 854,0.2239818,-0.2881876|PG=C01 [X(C9H12O2)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 6 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 16:09:00 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=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=3,18=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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.chk" ---------------- EX2_reactantsPM6 ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6741447155,1.8078631076,1.0858912175 H,0,-0.0013897543,1.3596429135,1.8167408691 C,0,-1.9587850301,2.1370571415,1.4284855092 H,0,-2.3432646166,1.957852412,2.4284561436 C,0,-2.8725088398,2.4834720715,0.3853966787 H,0,-3.9312999978,2.5604348138,0.6150445003 C,0,-2.4196166003,2.4678437752,-0.9075586921 H,0,-3.1175435974,2.5413565027,-1.7415242499 C,0,-0.9867691751,2.8111522805,-1.2342038085 H,0,-0.6734295704,2.3516311042,-2.1899449064 H,0,-0.9413398946,3.9084178069,-1.4080609824 C,0,-0.0009169967,2.4359390584,-0.1096098033 H,0,0.8025090908,1.7859139794,-0.5030659675 H,0,0.5140098938,3.3551136275,0.2458367431 C,0,-3.2863822986,-0.7622618303,0.6361817877 C,0,-2.0787075191,0.3063611313,-1.0060884803 C,0,-1.1983817032,-0.0324659497,0.0003661185 H,0,-3.6091601939,-1.8087505806,0.5681519991 H,0,-1.9700531085,0.4961645499,-2.0551325921 H,0,-0.1412307118,-0.2017700409,0.0389049105 H,0,-3.8429256021,-0.1256301531,1.3361529985 O,0,-1.8808983861,-0.7452038686,1.0090965184 O,0,-3.3677776226,-0.1754321929,-0.6914734516 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3697 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.509 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.2 frozen, calculate D2E/DX2 analyt! ! R5 R(3,4) 1.0862 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4293 calculate D2E/DX2 analytically ! ! R7 R(4,21) 2.7898 calculate D2E/DX2 analytically ! ! R8 R(4,22) 3.0879 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0861 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.3701 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.09 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.5092 calculate D2E/DX2 analytically ! ! R13 R(7,16) 2.1904 frozen, calculate D2E/DX2 analyt! ! R14 R(9,10) 1.1058 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1119 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5419 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1058 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0972 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0977 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4542 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4538 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3794 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0716 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.4117 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0713 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4112 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.6707 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 115.2833 calculate D2E/DX2 analytically ! ! A3 A(3,1,12) 121.1033 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.5065 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.3785 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.048 calculate D2E/DX2 analytically ! ! A7 A(3,4,21) 87.3083 calculate D2E/DX2 analytically ! ! A8 A(3,4,22) 70.6256 calculate D2E/DX2 analytically ! ! A9 A(21,4,22) 41.1287 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 119.0813 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.3349 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.5055 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.6395 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 121.0313 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 115.2768 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 111.1965 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 107.285 calculate D2E/DX2 analytically ! ! A18 A(7,9,12) 113.1927 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 105.2702 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 110.3705 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 109.1517 calculate D2E/DX2 analytically ! ! A22 A(1,12,9) 113.1962 calculate D2E/DX2 analytically ! ! A23 A(1,12,13) 111.1847 calculate D2E/DX2 analytically ! ! A24 A(1,12,14) 107.3032 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.3695 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 109.1526 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 105.2603 calculate D2E/DX2 analytically ! ! A28 A(18,15,21) 116.3286 calculate D2E/DX2 analytically ! ! A29 A(18,15,22) 108.1436 calculate D2E/DX2 analytically ! ! A30 A(18,15,23) 108.1725 calculate D2E/DX2 analytically ! ! A31 A(21,15,22) 108.6439 calculate D2E/DX2 analytically ! ! A32 A(21,15,23) 108.6527 calculate D2E/DX2 analytically ! ! A33 A(22,15,23) 106.4725 calculate D2E/DX2 analytically ! ! A34 A(17,16,19) 133.874 calculate D2E/DX2 analytically ! ! A35 A(17,16,23) 109.6532 calculate D2E/DX2 analytically ! ! A36 A(19,16,23) 111.7906 calculate D2E/DX2 analytically ! ! A37 A(16,17,20) 134.0133 calculate D2E/DX2 analytically ! ! A38 A(16,17,22) 109.6915 calculate D2E/DX2 analytically ! ! A39 A(20,17,22) 111.8223 calculate D2E/DX2 analytically ! ! A40 A(4,21,15) 114.2205 calculate D2E/DX2 analytically ! ! A41 A(4,22,15) 89.0501 calculate D2E/DX2 analytically ! ! A42 A(4,22,17) 87.6424 calculate D2E/DX2 analytically ! ! A43 A(15,22,17) 106.862 calculate D2E/DX2 analytically ! ! A44 A(15,23,16) 106.8675 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.3264 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -168.3994 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -160.0006 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 31.9265 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,9) 168.9506 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,13) 44.046 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,14) -70.5616 calculate D2E/DX2 analytically ! ! D8 D(3,1,12,9) -30.3436 calculate D2E/DX2 analytically ! ! D9 D(3,1,12,13) -155.2483 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,14) 90.1442 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,21) -107.1615 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,22) -68.679 calculate D2E/DX2 analytically ! ! D13 D(5,3,4,21) 60.8338 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,22) 99.3163 calculate D2E/DX2 analytically ! ! D15 D(1,3,5,6) 168.3955 calculate D2E/DX2 analytically ! ! D16 D(1,3,5,7) 0.0841 calculate D2E/DX2 analytically ! ! D17 D(4,3,5,6) 0.0232 calculate D2E/DX2 analytically ! ! D18 D(4,3,5,7) -168.2882 calculate D2E/DX2 analytically ! ! D19 D(3,4,21,15) 44.3396 calculate D2E/DX2 analytically ! ! D20 D(22,4,21,15) -18.848 calculate D2E/DX2 analytically ! ! D21 D(3,4,22,15) -96.2361 calculate D2E/DX2 analytically ! ! D22 D(3,4,22,17) 10.6839 calculate D2E/DX2 analytically ! ! D23 D(21,4,22,15) 12.8516 calculate D2E/DX2 analytically ! ! D24 D(21,4,22,17) 119.7716 calculate D2E/DX2 analytically ! ! D25 D(3,5,7,8) 168.5335 calculate D2E/DX2 analytically ! ! D26 D(3,5,7,9) -32.1556 calculate D2E/DX2 analytically ! ! D27 D(6,5,7,8) 0.519 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,9) 159.8298 calculate D2E/DX2 analytically ! ! D29 D(5,7,9,10) 155.6201 calculate D2E/DX2 analytically ! ! D30 D(5,7,9,11) -89.7648 calculate D2E/DX2 analytically ! ! D31 D(5,7,9,12) 30.7073 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,10) -44.023 calculate D2E/DX2 analytically ! ! D33 D(8,7,9,11) 70.5921 calculate D2E/DX2 analytically ! ! D34 D(8,7,9,12) -168.9357 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,1) -0.2016 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,13) 125.1427 calculate D2E/DX2 analytically ! ! D37 D(7,9,12,14) -119.6328 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,1) -125.5598 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) -0.2155 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 115.009 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,1) 119.2037 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -115.452 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -0.2275 calculate D2E/DX2 analytically ! ! D44 D(18,15,21,4) 150.6889 calculate D2E/DX2 analytically ! ! D45 D(22,15,21,4) 28.4371 calculate D2E/DX2 analytically ! ! D46 D(23,15,21,4) -87.0139 calculate D2E/DX2 analytically ! ! D47 D(18,15,22,4) -150.1992 calculate D2E/DX2 analytically ! ! D48 D(18,15,22,17) 122.5529 calculate D2E/DX2 analytically ! ! D49 D(21,15,22,4) -23.1046 calculate D2E/DX2 analytically ! ! D50 D(21,15,22,17) -110.3525 calculate D2E/DX2 analytically ! ! D51 D(23,15,22,4) 93.7518 calculate D2E/DX2 analytically ! ! D52 D(23,15,22,17) 6.5039 calculate D2E/DX2 analytically ! ! D53 D(18,15,23,16) -122.5955 calculate D2E/DX2 analytically ! ! D54 D(21,15,23,16) 110.2846 calculate D2E/DX2 analytically ! ! D55 D(22,15,23,16) -6.5659 calculate D2E/DX2 analytically ! ! D56 D(19,16,17,20) 0.4749 calculate D2E/DX2 analytically ! ! D57 D(19,16,17,22) -153.0017 calculate D2E/DX2 analytically ! ! D58 D(23,16,17,20) 153.3703 calculate D2E/DX2 analytically ! ! D59 D(23,16,17,22) -0.1063 calculate D2E/DX2 analytically ! ! D60 D(17,16,23,15) 4.2329 calculate D2E/DX2 analytically ! ! D61 D(19,16,23,15) 163.5184 calculate D2E/DX2 analytically ! ! D62 D(16,17,22,4) -92.3552 calculate D2E/DX2 analytically ! ! D63 D(16,17,22,15) -4.0637 calculate D2E/DX2 analytically ! ! D64 D(20,17,22,4) 107.8846 calculate D2E/DX2 analytically ! ! D65 D(20,17,22,15) -163.824 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 -0.674145 1.807863 1.085891 2 1 0 -0.001390 1.359643 1.816741 3 6 0 -1.958785 2.137057 1.428486 4 1 0 -2.343265 1.957852 2.428456 5 6 0 -2.872509 2.483472 0.385397 6 1 0 -3.931300 2.560435 0.615045 7 6 0 -2.419617 2.467844 -0.907559 8 1 0 -3.117544 2.541357 -1.741524 9 6 0 -0.986769 2.811152 -1.234204 10 1 0 -0.673430 2.351631 -2.189945 11 1 0 -0.941340 3.908418 -1.408061 12 6 0 -0.000917 2.435939 -0.109610 13 1 0 0.802509 1.785914 -0.503066 14 1 0 0.514010 3.355114 0.245837 15 6 0 -3.286382 -0.762262 0.636182 16 6 0 -2.078708 0.306361 -1.006088 17 6 0 -1.198382 -0.032466 0.000366 18 1 0 -3.609160 -1.808751 0.568152 19 1 0 -1.970053 0.496165 -2.055133 20 1 0 -0.141231 -0.201770 0.038905 21 1 0 -3.842926 -0.125630 1.336153 22 8 0 -1.880898 -0.745204 1.009097 23 8 0 -3.367778 -0.175432 -0.691473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089790 0.000000 3 C 1.369686 2.141614 0.000000 4 H 2.147310 2.493277 1.086223 0.000000 5 C 2.404152 3.399274 1.429311 2.174964 0.000000 6 H 3.375962 4.281375 2.175259 2.484638 1.086140 7 C 2.730584 3.807590 2.403932 3.375636 1.370069 8 H 3.808213 4.875255 3.399285 4.281206 2.141772 9 C 2.546991 3.519391 2.913612 3.997909 2.507288 10 H 3.320661 4.182010 3.845935 4.926768 3.389058 11 H 3.271624 4.216528 3.495556 4.526473 2.996060 12 C 1.508953 2.206636 2.507651 3.486680 2.914332 13 H 2.169279 2.491880 3.388058 4.303403 3.844699 14 H 2.124003 2.591386 2.999506 3.857484 3.499678 15 C 3.692095 4.085018 3.285774 3.391274 3.281611 16 C 2.933204 3.659647 3.048439 3.820145 2.702992 17 C 2.200000 2.582629 2.706394 3.341818 3.046456 18 H 4.686391 4.961220 4.362718 4.387542 4.358811 19 H 3.642247 4.428615 3.850747 4.730580 3.274141 20 H 2.327832 2.370288 3.271781 3.901651 3.845837 21 H 3.720511 4.146613 2.945889 2.789804 2.941609 22 O 2.824943 2.935170 2.913654 3.087860 3.434624 23 O 3.787894 4.469917 3.439054 3.915928 2.911136 6 7 8 9 10 6 H 0.000000 7 C 2.147575 0.000000 8 H 2.493187 1.089956 0.000000 9 C 3.486092 1.509175 2.206890 0.000000 10 H 4.304101 2.169606 2.492142 1.105795 0.000000 11 H 3.853554 2.123925 2.591509 1.111882 1.762584 12 C 3.998566 2.547125 3.519605 1.541882 2.187961 13 H 4.925343 3.318243 4.179867 2.187965 2.311707 14 H 4.530851 3.274711 4.219003 2.176867 2.889640 15 C 3.384772 3.683477 4.073805 4.642828 4.950843 16 C 3.337817 2.190419 2.572013 2.741960 2.749446 17 C 3.817042 2.926993 3.652660 3.107267 3.279780 18 H 4.381296 4.677820 4.949719 5.609717 5.790888 19 H 3.903530 2.325199 2.365987 2.645740 2.267634 20 H 4.725075 3.635062 4.421890 3.378379 3.430869 21 H 2.782580 3.712972 4.136556 4.836223 5.349383 22 O 3.909817 3.779876 4.460570 4.298783 4.613267 23 O 3.083750 2.816489 2.923382 3.857907 3.986349 11 12 13 14 15 11 H 0.000000 12 C 2.176824 0.000000 13 H 2.892239 1.105818 0.000000 14 H 2.271468 1.111923 1.762519 0.000000 15 C 5.611898 4.645318 4.950769 5.616772 0.000000 16 C 3.798684 3.107409 3.277731 4.193375 2.301627 17 C 4.192887 2.745731 2.750184 3.803713 2.301437 18 H 6.611255 5.612145 5.790678 6.615883 1.097248 19 H 3.622213 3.380130 3.429208 4.431548 3.249543 20 H 4.430297 2.645610 2.266112 3.622649 3.250057 21 H 5.676571 4.838688 5.349466 5.682187 1.097725 22 O 5.327440 3.860765 3.986712 4.809444 1.454215 23 O 4.804053 4.300416 4.612339 5.330251 1.453844 16 17 18 19 20 16 C 0.000000 17 C 1.379394 0.000000 18 H 3.048642 3.047855 0.000000 19 H 1.071599 2.258318 3.857581 0.000000 20 H 2.259209 1.071316 3.858630 2.866478 0.000000 21 H 2.963980 2.964223 1.864770 3.923659 3.923161 22 O 2.281642 1.411156 2.076645 3.307332 2.064712 23 O 1.411669 2.281526 2.076692 2.065004 3.308285 21 22 23 21 H 0.000000 22 O 2.083360 0.000000 23 O 2.083150 2.329675 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019307 -1.366217 -0.310863 2 1 0 -0.865282 -2.438501 -0.192010 3 6 0 -0.591979 -0.719942 -1.440358 4 1 0 -0.086689 -1.251425 -2.241662 5 6 0 -0.586957 0.709354 -1.444451 6 1 0 -0.078487 1.233189 -2.248662 7 6 0 -1.008350 1.364337 -0.317281 8 1 0 -0.848560 2.436707 -0.205500 9 6 0 -2.077968 0.776233 0.570222 10 1 0 -1.999152 1.164719 1.602525 11 1 0 -3.057942 1.142377 0.193565 12 6 0 -2.082288 -0.765633 0.575878 13 1 0 -2.001740 -1.146972 1.610733 14 1 0 -3.065820 -1.129045 0.205783 15 6 0 2.411918 -0.003057 -0.318310 16 6 0 0.633821 0.692342 0.967099 17 6 0 0.633516 -0.687042 0.972451 18 1 0 3.451308 -0.003343 0.033288 19 1 0 0.251746 1.437724 1.635493 20 1 0 0.246574 -1.428743 1.641684 21 1 0 2.265987 -0.006406 -1.406286 22 8 0 1.743333 -1.165615 0.244004 23 8 0 1.745870 1.164048 0.236586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9511830 1.0799718 0.9906553 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.926211927407 -2.581775980858 -0.587445617323 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -1.635146425339 -4.608098212180 -0.362846063027 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -1.118677931037 -1.360492971037 -2.721881897799 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -0.163818093786 -2.364850729947 -4.236126510821 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -1.109187845460 1.340484887274 -2.729617277242 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -0.148318387013 2.330389542630 -4.249355489493 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -1.905505474692 2.578224213540 -0.599573398891 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.603545119217 4.604709315285 -0.388338587575 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.926789846955 1.466867855438 1.077563386570 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -3.777850250562 2.201000481358 3.028332920747 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -5.778673451488 2.158778766130 0.365784772018 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -3.934953920923 -1.446836460008 1.088251228467 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -3.782739588304 -2.167463228620 3.043844946494 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -5.793560201204 -2.133585486156 0.388873193837 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 4.557863710869 -0.005776906192 -0.601517943787 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 1.197747175948 1.308336403572 1.827553018748 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 1.197172307055 -1.298321066526 1.837666550693 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 6.522026294828 -0.006317521730 0.062904281879 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 0.475731738827 2.716904382772 3.090633309253 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 47 - 47 0.465956641364 -2.699932874634 3.102332918426 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 4.282095544499 -0.012106274214 -2.657495848163 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 3.294422675611 -2.202692357691 0.461100492350 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 3.299215301015 2.199731356202 0.447082990126 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0856085179 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_reactantsPM6.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) = -0.823924181708E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9998 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=2.44D-01 Max=4.01D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.09D-02 Max=2.55D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.59D-03 Max=5.49D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.19D-04 Max=7.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.45D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.20D-05 Max=4.17D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=4.39D-06 Max=5.50D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=1.02D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=2.65D-07 Max=3.39D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=6.29D-08 Max=7.20D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=7.97D-08 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.71D-09 Max=1.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 78.34 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 -- -1.16752 -1.08733 -1.05797 -0.96533 -0.95406 Alpha occ. eigenvalues -- -0.94892 -0.87027 -0.80269 -0.79092 -0.76404 Alpha occ. eigenvalues -- -0.65924 -0.63373 -0.62277 -0.60056 -0.58302 Alpha occ. eigenvalues -- -0.56826 -0.55504 -0.53044 -0.50619 -0.49875 Alpha occ. eigenvalues -- -0.49252 -0.48479 -0.46351 -0.46263 -0.44424 Alpha occ. eigenvalues -- -0.43070 -0.42327 -0.38998 -0.31143 -0.30023 Alpha virt. eigenvalues -- 0.01762 0.02371 0.06106 0.08303 0.08743 Alpha virt. eigenvalues -- 0.11210 0.14366 0.14853 0.16304 0.17129 Alpha virt. eigenvalues -- 0.17256 0.18335 0.18446 0.18887 0.19176 Alpha virt. eigenvalues -- 0.20417 0.20842 0.20885 0.21234 0.21758 Alpha virt. eigenvalues -- 0.22034 0.22666 0.23047 0.23514 0.24071 Alpha virt. eigenvalues -- 0.24165 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16752 -1.08733 -1.05797 -0.96533 -0.95406 1 1 C 1S 0.07704 0.34493 -0.04896 -0.08555 -0.02648 2 1PX 0.01876 -0.02903 -0.01460 -0.03225 -0.13207 3 1PY 0.02742 0.10726 0.00163 -0.03771 -0.01581 4 1PZ 0.00066 -0.01374 -0.00361 0.13658 0.13081 5 2 H 1S 0.02717 0.11080 -0.02684 -0.01408 -0.00782 6 3 C 1S 0.07724 0.31556 -0.02465 -0.31941 -0.28802 7 1PX 0.00640 -0.04494 -0.00230 -0.00084 -0.03306 8 1PY 0.01421 0.05094 0.01687 -0.06712 -0.06381 9 1PZ 0.03257 0.10750 -0.01367 0.00116 0.00072 10 4 H 1S 0.02557 0.09001 -0.01179 -0.13355 -0.12373 11 5 C 1S 0.07751 0.31565 0.02347 -0.31538 -0.29466 12 1PX 0.00639 -0.04525 0.00270 -0.00098 -0.03164 13 1PY -0.01388 -0.04994 0.01724 0.06995 0.05937 14 1PZ 0.03284 0.10798 0.01325 0.00249 -0.00265 15 6 H 1S 0.02571 0.09003 0.01149 -0.13184 -0.12654 16 7 C 1S 0.07768 0.34559 0.04790 -0.07749 -0.04018 17 1PX 0.01890 -0.02994 0.01507 -0.03168 -0.13166 18 1PY -0.02756 -0.10702 0.00214 0.03885 0.01701 19 1PZ 0.00089 -0.01317 0.00371 0.13632 0.13082 20 8 H 1S 0.02749 0.11113 0.02668 -0.01025 -0.01435 21 9 C 1S 0.05241 0.35896 0.01670 0.12692 0.37319 22 1PX 0.01956 0.06095 0.00833 -0.00703 -0.05604 23 1PY -0.00806 -0.05549 0.01109 -0.01974 -0.07367 24 1PZ -0.00938 -0.05347 -0.00325 0.05369 0.03785 25 10 H 1S 0.02162 0.13688 0.00961 0.08503 0.17007 26 11 H 1S 0.01696 0.13860 0.00639 0.04788 0.17446 27 12 C 1S 0.05228 0.35862 -0.01842 0.12306 0.38059 28 1PX 0.01949 0.06104 -0.00841 -0.00807 -0.05365 29 1PY 0.00797 0.05496 0.01084 0.02247 0.06985 30 1PZ -0.00942 -0.05388 0.00341 0.05440 0.03577 31 13 H 1S 0.02159 0.13679 -0.01026 0.08321 0.17347 32 14 H 1S 0.01690 0.13838 -0.00709 0.04625 0.17798 33 15 C 1S 0.32513 -0.12373 0.00077 -0.34817 0.26600 34 1PX -0.15293 0.02540 0.00006 -0.02611 0.02762 35 1PY 0.00048 0.00025 0.24766 -0.00036 0.00102 36 1PZ 0.11644 -0.03721 -0.00064 0.03160 0.00282 37 16 C 1S 0.30220 0.08199 0.15911 0.37025 -0.22976 38 1PX 0.13559 -0.09682 0.11912 -0.00960 0.00410 39 1PY -0.07450 -0.01650 0.11523 -0.08378 0.05509 40 1PZ -0.09807 0.00575 -0.07841 0.05807 -0.00179 41 17 C 1S 0.30233 0.08074 -0.15915 0.36894 -0.22745 42 1PX 0.13586 -0.09701 -0.11860 -0.00897 0.00275 43 1PY 0.07355 0.01749 0.11623 0.08517 -0.05678 44 1PZ -0.09891 0.00618 0.07783 0.05718 -0.00142 45 18 H 1S 0.09804 -0.04807 0.00025 -0.16008 0.13004 46 19 H 1S 0.07469 0.05980 0.06782 0.16580 -0.08188 47 20 H 1S 0.07462 0.05936 -0.06800 0.16437 -0.07963 48 21 H 1S 0.10490 -0.03403 0.00028 -0.17223 0.10692 49 22 O 1S 0.46786 -0.14770 -0.62280 -0.06406 0.07234 50 1PX -0.06427 -0.03356 0.06045 -0.17156 0.13808 51 1PY 0.21111 -0.05289 -0.08821 -0.04766 0.04323 52 1PZ 0.02743 0.00911 -0.02950 0.14521 -0.08852 53 23 O 1S 0.46719 -0.14534 0.62347 -0.06529 0.07527 54 1PX -0.06461 -0.03396 -0.06033 -0.17229 0.13962 55 1PY -0.21073 0.05273 -0.08852 0.04933 -0.04481 56 1PZ 0.02852 0.00900 0.02964 0.14526 -0.08888 6 7 8 9 10 O O O O O Eigenvalues -- -0.94892 -0.87027 -0.80269 -0.79092 -0.76404 1 1 C 1S -0.45206 -0.02277 -0.09563 0.03350 0.36107 2 1PX 0.01474 0.02622 -0.00685 0.18758 0.01413 3 1PY 0.01396 0.00328 -0.00805 0.00378 -0.13989 4 1PZ 0.02308 0.02540 0.13634 -0.21664 0.03410 5 2 H 1S -0.21425 -0.00972 -0.02610 0.01573 0.25153 6 3 C 1S -0.23636 -0.03375 -0.16804 0.24943 -0.20648 7 1PX 0.03541 0.01972 0.01451 0.02535 -0.08284 8 1PY 0.16245 -0.00009 0.11232 -0.16171 -0.22420 9 1PZ -0.09800 0.00199 -0.01381 0.01353 0.21334 10 4 H 1S -0.10369 -0.00984 -0.09876 0.15899 -0.14547 11 5 C 1S 0.23235 -0.03431 0.17027 -0.24868 -0.20646 12 1PX -0.03500 0.01990 -0.01317 -0.02655 -0.08135 13 1PY 0.16397 -0.00045 0.11026 -0.16251 0.22594 14 1PZ 0.09700 0.00182 0.01167 -0.01361 0.21204 15 6 H 1S 0.10201 -0.01006 0.10001 -0.15855 -0.14540 16 7 C 1S 0.45210 -0.02359 0.09222 -0.03550 0.36146 17 1PX -0.01820 0.02649 0.00605 -0.18805 0.01403 18 1PY 0.01418 -0.00361 -0.01066 0.00536 0.13997 19 1PZ -0.02158 0.02585 -0.13713 0.21595 0.03315 20 8 H 1S 0.21412 -0.01027 0.02340 -0.01726 0.25151 21 9 C 1S 0.24843 -0.05275 -0.04949 0.35270 -0.14248 22 1PX 0.06261 0.02812 -0.00335 -0.02822 0.16351 23 1PY 0.14346 0.00728 -0.02705 0.19068 0.15381 24 1PZ -0.05378 0.01821 -0.03754 0.02748 -0.11474 25 10 H 1S 0.11698 -0.00800 -0.05424 0.20912 -0.08911 26 11 H 1S 0.11643 -0.03903 -0.01797 0.20086 -0.09649 27 12 C 1S -0.23995 -0.05210 0.05086 -0.35176 -0.14353 28 1PX -0.06307 0.02809 0.00202 0.02837 0.16259 29 1PY 0.14578 -0.00771 -0.02541 0.19124 -0.15499 30 1PZ 0.05323 0.01811 0.03841 -0.02840 -0.11381 31 13 H 1S -0.11350 -0.00764 0.05493 -0.20856 -0.08938 32 14 H 1S -0.11225 -0.03862 0.01887 -0.20033 -0.09734 33 15 C 1S 0.00729 0.45480 0.00003 0.00008 0.04469 34 1PX 0.00071 0.09978 0.00024 0.00027 0.02762 35 1PY -0.06634 -0.00072 0.26778 0.11199 0.00161 36 1PZ -0.00030 -0.08109 -0.00100 -0.00008 -0.01520 37 16 C 1S 0.07075 0.23784 -0.32950 -0.11359 -0.03721 38 1PX -0.04933 -0.12825 -0.01507 -0.01640 -0.05791 39 1PY 0.05857 -0.21533 -0.23179 -0.07936 0.07617 40 1PZ -0.00219 0.09986 -0.03783 0.01130 -0.02509 41 17 C 1S -0.08366 0.23777 0.33029 0.11413 -0.03384 42 1PX 0.04871 -0.12807 0.01442 0.01631 -0.05711 43 1PY 0.05525 0.21625 -0.23101 -0.07911 -0.07865 44 1PZ 0.00037 0.09823 0.03913 -0.01003 -0.02392 45 18 H 1S 0.00351 0.24158 -0.00007 0.00014 0.03394 46 19 H 1S 0.07320 0.09222 -0.25496 -0.06590 0.02398 47 20 H 1S -0.07843 0.09211 0.25511 0.06626 0.02678 48 21 H 1S 0.00339 0.23949 0.00015 -0.00018 0.01983 49 22 O 1S 0.09516 -0.36909 -0.11343 -0.05163 0.03234 50 1PX 0.05525 0.10659 -0.28623 -0.12778 0.01477 51 1PY 0.02270 0.16915 -0.05938 -0.02400 -0.03444 52 1PZ -0.02526 -0.08400 0.22245 0.07920 -0.03015 53 23 O 1S -0.09290 -0.36979 0.11239 0.05159 0.03319 54 1PX -0.04803 0.10615 0.28578 0.12816 0.01830 55 1PY 0.02088 -0.16975 -0.06164 -0.02498 0.03349 56 1PZ 0.01944 -0.08266 -0.22183 -0.07851 -0.03345 11 12 13 14 15 O O O O O Eigenvalues -- -0.65924 -0.63373 -0.62277 -0.60056 -0.58302 1 1 C 1S 0.02983 -0.00924 0.05414 -0.21634 0.01695 2 1PX -0.05960 -0.08066 -0.03412 -0.04036 0.05529 3 1PY 0.13820 0.18888 -0.25138 0.17304 -0.00504 4 1PZ -0.05684 -0.03803 -0.06583 -0.13980 0.11668 5 2 H 1S -0.08849 -0.13477 0.17787 -0.24090 0.02434 6 3 C 1S -0.05458 0.00741 0.04139 0.21909 0.01486 7 1PX -0.10775 -0.15322 0.02931 0.05080 0.07491 8 1PY 0.02772 0.12163 -0.16751 -0.11795 0.05085 9 1PZ 0.16229 0.12391 -0.17694 -0.14169 -0.02841 10 4 H 1S -0.14326 -0.14345 0.16334 0.23330 0.02576 11 5 C 1S -0.05378 0.00833 0.04402 -0.21882 0.01677 12 1PX -0.10773 -0.15415 0.03058 -0.05113 0.07448 13 1PY -0.02567 -0.11927 0.16776 -0.11656 -0.05062 14 1PZ 0.16232 0.12433 -0.17895 0.14152 -0.02898 15 6 H 1S -0.14262 -0.14275 0.16560 -0.23262 0.02735 16 7 C 1S 0.02898 -0.00932 0.05224 0.21688 0.01581 17 1PX -0.06067 -0.08220 -0.03313 0.04172 0.05399 18 1PY -0.13914 -0.18849 0.24953 0.17451 0.00254 19 1PZ -0.05693 -0.03782 -0.06923 0.13920 0.11562 20 8 H 1S -0.08968 -0.13481 0.17567 0.24167 0.02145 21 9 C 1S 0.00652 -0.01676 0.00704 -0.17477 -0.00308 22 1PX -0.00216 0.06731 -0.17482 0.17846 0.25233 23 1PY -0.06130 -0.07520 0.13769 -0.06710 0.01763 24 1PZ -0.16189 -0.14070 0.01226 -0.07372 0.25081 25 10 H 1S -0.11998 -0.10654 0.03394 -0.13482 0.17884 26 11 H 1S 0.02462 -0.03377 0.13430 -0.18526 -0.20810 27 12 C 1S 0.00553 -0.01662 0.00548 0.17486 -0.00445 28 1PX -0.00134 0.06779 -0.17428 -0.17782 0.25355 29 1PY 0.06053 0.07372 -0.13601 -0.06589 -0.01680 30 1PZ -0.16247 -0.14103 0.01279 0.07663 0.25055 31 13 H 1S -0.12062 -0.10617 0.03239 0.13599 0.17849 32 14 H 1S 0.02349 -0.03415 0.13297 0.18457 -0.20919 33 15 C 1S -0.09741 0.00361 -0.02976 -0.00044 -0.12681 34 1PX -0.24121 0.31220 0.09159 0.00015 -0.20084 35 1PY 0.00040 0.00035 0.00090 0.16280 0.00086 36 1PZ 0.12636 0.32255 0.34931 0.00291 0.28701 37 16 C 1S -0.06452 0.02116 -0.02608 0.04001 -0.04665 38 1PX 0.11964 0.00834 0.16619 -0.11813 -0.17536 39 1PY -0.26284 0.02108 -0.08817 0.03054 -0.15544 40 1PZ -0.19264 0.19696 0.06414 0.06138 0.04362 41 17 C 1S -0.06459 0.02110 -0.02558 -0.04132 -0.04653 42 1PX 0.12004 0.00799 0.16643 0.11857 -0.17549 43 1PY 0.26147 -0.01965 0.08846 0.03144 0.15572 44 1PZ -0.19414 0.19677 0.06332 -0.06287 0.04312 45 18 H 1S -0.17571 0.26156 0.11058 0.00042 -0.14134 46 19 H 1S -0.26053 0.08391 -0.06551 0.09978 -0.02294 47 20 H 1S -0.26048 0.08337 -0.06597 -0.10190 -0.02204 48 21 H 1S -0.12278 -0.23565 -0.24675 -0.00262 -0.24673 49 22 O 1S -0.15134 0.07742 -0.09760 0.02356 0.07515 50 1PX -0.06265 0.24102 0.10863 -0.13916 0.25613 51 1PY 0.27046 -0.07392 0.17211 -0.03664 0.08756 52 1PZ -0.02757 0.20551 0.20512 0.12048 -0.14886 53 23 O 1S -0.15126 0.07759 -0.09748 -0.02495 0.07499 54 1PX -0.06355 0.24076 0.10814 0.14136 0.25557 55 1PY -0.27026 0.07483 -0.17064 -0.04113 -0.08917 56 1PZ -0.02550 0.20597 0.20602 -0.11885 -0.14734 16 17 18 19 20 O O O O O Eigenvalues -- -0.56826 -0.55504 -0.53044 -0.50619 -0.49875 1 1 C 1S 0.12207 0.01322 0.01923 0.07410 0.01766 2 1PX -0.06244 0.08887 -0.26878 -0.10261 -0.03868 3 1PY -0.05808 0.03853 -0.02852 0.41589 0.00017 4 1PZ 0.00112 0.05535 0.30457 -0.10260 0.09374 5 2 H 1S 0.09207 -0.00616 0.03018 -0.28774 0.00742 6 3 C 1S -0.09796 0.00354 0.00230 0.02684 -0.03593 7 1PX -0.07209 0.04715 0.00788 -0.16086 0.10401 8 1PY 0.05311 0.05202 0.29644 0.02514 -0.12223 9 1PZ 0.09685 0.07365 -0.24774 0.25014 -0.13524 10 4 H 1S -0.14115 -0.03984 0.03457 -0.18584 0.13694 11 5 C 1S 0.09811 0.00446 0.00174 -0.02626 -0.03663 12 1PX 0.07236 0.04726 0.00470 0.15856 0.10825 13 1PY 0.05035 -0.05147 -0.29816 0.02204 0.12107 14 1PZ -0.09795 0.07295 -0.24532 -0.24947 -0.14074 15 6 H 1S 0.14107 -0.03857 0.03330 0.18456 0.14046 16 7 C 1S -0.12218 0.01216 0.01967 -0.07417 0.01630 17 1PX 0.06114 0.08835 -0.26935 0.10514 -0.03577 18 1PY -0.05911 -0.03967 0.03208 0.41533 0.00858 19 1PZ 0.00081 0.05521 0.30367 0.09891 0.09623 20 8 H 1S -0.09251 -0.00746 0.03034 0.28735 0.01309 21 9 C 1S 0.03338 0.01836 0.00907 -0.03525 0.04579 22 1PX -0.02827 0.19845 0.21043 -0.07329 0.11540 23 1PY 0.00652 -0.04732 0.25020 0.01511 -0.11941 24 1PZ 0.11298 0.24484 -0.21521 0.21371 -0.09916 25 10 H 1S 0.10260 0.16404 -0.06836 0.13001 -0.08191 26 11 H 1S 0.00927 -0.18582 -0.01820 -0.01945 -0.05516 27 12 C 1S -0.03343 0.01749 0.00909 0.03483 0.04640 28 1PX 0.02881 0.20016 0.20886 0.07276 0.11695 29 1PY 0.00534 0.04829 -0.25294 0.01330 0.11827 30 1PZ -0.11450 0.24348 -0.21288 -0.21260 -0.10529 31 13 H 1S -0.10346 0.16333 -0.06743 -0.12897 -0.08497 32 14 H 1S -0.00953 -0.18657 -0.01893 0.01862 -0.05458 33 15 C 1S -0.00011 0.09120 0.01989 0.00061 -0.06330 34 1PX -0.00005 0.25044 -0.06013 -0.00478 0.34515 35 1PY 0.32790 -0.00006 -0.00088 -0.07744 -0.00184 36 1PZ -0.00224 0.06024 -0.03645 0.00202 -0.07819 37 16 C 1S 0.17769 -0.06602 -0.02018 -0.06321 0.04740 38 1PX -0.20318 0.18561 0.06307 0.00680 -0.03688 39 1PY 0.11534 0.15337 0.06403 -0.01478 -0.34398 40 1PZ 0.21323 -0.20590 0.00687 -0.01776 -0.17614 41 17 C 1S -0.17749 -0.06649 -0.01935 0.06189 0.04902 42 1PX 0.20347 0.18612 0.06243 -0.00640 -0.03567 43 1PY 0.11393 -0.15475 -0.06436 -0.02279 0.34241 44 1PZ -0.21279 -0.20474 0.00730 0.02209 -0.17755 45 18 H 1S -0.00065 0.23624 -0.04186 -0.00272 0.20576 46 19 H 1S 0.30062 -0.08394 0.01284 -0.03511 -0.22605 47 20 H 1S -0.30032 -0.08413 0.01352 0.04043 -0.22480 48 21 H 1S 0.00086 -0.01471 0.04647 -0.00053 -0.00374 49 22 O 1S 0.07727 -0.14259 -0.04225 -0.04314 0.11001 50 1PX -0.26714 -0.22119 -0.05124 0.02710 -0.01204 51 1PY -0.11607 0.08764 0.06779 0.11954 -0.26448 52 1PZ 0.17489 0.24120 0.04675 0.01712 -0.01847 53 23 O 1S -0.07679 -0.14232 -0.04142 0.04016 0.11169 54 1PX 0.26703 -0.22166 -0.05154 -0.02597 -0.01184 55 1PY -0.11656 -0.08537 -0.06600 0.11196 0.26900 56 1PZ -0.17480 0.24076 0.04846 -0.01792 -0.02094 21 22 23 24 25 O O O O O Eigenvalues -- -0.49252 -0.48479 -0.46351 -0.46263 -0.44424 1 1 C 1S -0.00877 -0.00834 0.01511 -0.01823 -0.03728 2 1PX 0.03010 0.03897 0.10985 0.18347 0.00585 3 1PY -0.04072 -0.06078 0.17217 -0.01523 -0.07829 4 1PZ -0.02163 0.02116 0.05927 0.16246 -0.07446 5 2 H 1S 0.02585 0.04470 -0.10731 0.04228 0.04054 6 3 C 1S 0.04076 -0.01582 0.02336 -0.02398 -0.03241 7 1PX -0.07506 0.03545 0.02306 0.23095 -0.00997 8 1PY 0.26497 0.00365 -0.00715 0.13859 0.00831 9 1PZ 0.14776 -0.01740 0.08656 0.05098 0.00733 10 4 H 1S -0.18486 0.01254 -0.02185 -0.01645 -0.02910 11 5 C 1S 0.04050 0.01594 -0.01804 -0.02802 0.03266 12 1PX -0.07575 -0.03664 -0.06917 0.22064 0.00703 13 1PY -0.26355 0.00623 0.02261 -0.13835 0.01102 14 1PZ 0.14783 0.01764 -0.09492 0.03405 -0.00874 15 6 H 1S -0.18378 -0.01219 0.02520 -0.01220 0.03005 16 7 C 1S -0.00926 0.00846 -0.01135 -0.02122 0.03774 17 1PX 0.03161 -0.03982 -0.14378 0.16049 -0.00961 18 1PY 0.04296 -0.06084 0.16602 0.04828 -0.07877 19 1PZ -0.02120 -0.02272 -0.09269 0.14635 0.07309 20 8 H 1S 0.02769 -0.04489 0.09651 0.06205 -0.04178 21 9 C 1S -0.07349 -0.00145 -0.02586 -0.00944 0.01191 22 1PX -0.17426 0.02718 -0.20071 -0.16771 0.29859 23 1PY 0.39231 -0.00632 0.00990 -0.06276 0.00556 24 1PZ 0.15254 -0.03432 -0.21529 -0.15030 0.22059 25 10 H 1S 0.16291 -0.02098 -0.18151 -0.14329 0.19154 26 11 H 1S 0.13552 -0.01172 0.18331 0.13756 -0.26401 27 12 C 1S -0.07325 0.00166 0.02726 -0.00435 -0.01188 28 1PX -0.17646 -0.02606 0.23129 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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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.819423 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.819294 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873696 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.421335 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.422079 Mulliken charges: 1 1 C -0.104888 2 H 0.133198 3 C -0.170996 4 H 0.143170 5 C -0.172706 6 H 0.143299 7 C -0.103112 8 H 0.133168 9 C -0.263071 10 H 0.129042 11 H 0.142681 12 C -0.262593 13 H 0.129015 14 H 0.142617 15 C 0.212758 16 C -0.001353 17 C -0.001738 18 H 0.127336 19 H 0.180577 20 H 0.180706 21 H 0.126304 22 O -0.421335 23 O -0.422079 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028310 3 C -0.027826 5 C -0.029407 7 C 0.030056 9 C 0.008652 12 C 0.009039 15 C 0.466399 16 C 0.179224 17 C 0.178967 22 O -0.421335 23 O -0.422079 APT charges: 1 1 C -0.044527 2 H 0.134941 3 C -0.227466 4 H 0.155927 5 C -0.231757 6 H 0.156354 7 C -0.041689 8 H 0.135409 9 C -0.276610 10 H 0.122855 11 H 0.138014 12 C -0.276381 13 H 0.122855 14 H 0.138092 15 C 0.377762 16 C 0.118724 17 C 0.121875 18 H 0.100806 19 H 0.182002 20 H 0.181212 21 H 0.065531 22 O -0.577664 23 O -0.576235 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.090414 3 C -0.071539 5 C -0.075403 7 C 0.093720 9 C -0.015741 12 C -0.015433 15 C 0.544099 16 C 0.300726 17 C 0.303087 22 O -0.577664 23 O -0.576235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1340 Y= 0.0040 Z= 0.8303 Tot= 1.4055 N-N= 3.820856085179D+02 E-N=-6.879084591503D+02 KE=-3.753854280168D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167522 -1.025793 2 O -1.087325 -1.118635 3 O -1.057968 -0.868555 4 O -0.965332 -0.963379 5 O -0.954062 -0.975244 6 O -0.948916 -0.987020 7 O -0.870274 -0.802773 8 O -0.802692 -0.746712 9 O -0.790921 -0.809801 10 O -0.764038 -0.794267 11 O -0.659236 -0.634985 12 O -0.633727 -0.604650 13 O -0.622766 -0.606326 14 O -0.600559 -0.640590 15 O -0.583017 -0.549712 16 O -0.568265 -0.542387 17 O -0.555044 -0.510114 18 O -0.530442 -0.500436 19 O -0.506191 -0.530726 20 O -0.498749 -0.477036 21 O -0.492518 -0.498798 22 O -0.484794 -0.337554 23 O -0.463511 -0.418407 24 O -0.462633 -0.472203 25 O -0.444239 -0.398834 26 O -0.430699 -0.450998 27 O -0.423269 -0.446123 28 O -0.389978 -0.389782 29 O -0.311430 -0.374145 30 O -0.300228 -0.293285 31 V 0.017623 -0.303363 32 V 0.023711 -0.279898 33 V 0.061056 -0.189924 34 V 0.083028 -0.150613 35 V 0.087427 -0.258892 36 V 0.112102 -0.134235 37 V 0.143658 -0.214646 38 V 0.148528 -0.228381 39 V 0.163036 -0.122696 40 V 0.171293 -0.195285 41 V 0.172558 -0.221912 42 V 0.183352 -0.200128 43 V 0.184461 -0.270853 44 V 0.188870 -0.271674 45 V 0.191755 -0.245515 46 V 0.204171 -0.223579 47 V 0.208419 -0.237026 48 V 0.208853 -0.255382 49 V 0.212341 -0.251915 50 V 0.217579 -0.270430 51 V 0.220341 -0.265360 52 V 0.226664 -0.262402 53 V 0.230468 -0.257511 54 V 0.235139 -0.242443 55 V 0.240705 -0.243960 56 V 0.241648 -0.215131 Total kinetic energy from orbitals=-3.753854280168D+01 Exact polarizability: 73.844 0.026 86.585 -4.384 -0.096 74.583 Approx polarizability: 50.152 0.027 82.037 -7.169 -0.126 65.238 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 --- -583.5470 -56.9061 -47.6589 -21.6498 -0.0180 0.0204 Low frequencies --- 0.0309 58.6441 151.3111 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.4335049 5.8628601 10.7207136 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 -- -583.5465 56.1673 151.1041 Red. masses -- 7.0886 3.7564 3.1774 Frc consts -- 1.4222 0.0070 0.0427 IR Inten -- 0.9430 0.0192 2.3040 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.10 0.23 0.12 0.03 -0.05 -0.07 0.00 -0.02 2 1 0.15 0.06 0.08 0.22 0.04 -0.07 -0.06 0.00 -0.04 3 6 0.02 0.08 -0.03 0.07 0.11 -0.02 -0.14 0.00 -0.05 4 1 -0.18 -0.04 -0.08 0.14 0.18 -0.03 -0.20 0.00 -0.09 5 6 0.02 -0.08 -0.03 -0.07 0.11 0.02 -0.14 0.00 -0.05 6 1 -0.19 0.04 -0.08 -0.14 0.18 0.03 -0.20 0.00 -0.09 7 6 0.27 -0.10 0.23 -0.11 0.03 0.05 -0.06 0.00 -0.02 8 1 0.15 -0.06 0.08 -0.22 0.05 0.07 -0.06 0.00 -0.04 9 6 0.00 0.00 0.01 -0.01 -0.09 0.09 -0.01 0.00 0.05 10 1 -0.12 0.00 0.02 0.10 -0.21 0.13 0.07 -0.01 0.05 11 1 0.08 0.02 -0.13 -0.06 -0.06 0.25 -0.03 0.01 0.12 12 6 0.00 0.00 0.01 0.01 -0.09 -0.09 -0.01 0.00 0.05 13 1 -0.12 0.00 0.02 -0.10 -0.21 -0.13 0.05 -0.01 0.04 14 1 0.07 -0.02 -0.12 0.06 -0.06 -0.25 -0.04 0.00 0.10 15 6 -0.03 0.00 0.01 0.00 -0.16 0.00 0.24 0.00 0.21 16 6 -0.26 0.09 -0.25 0.05 0.10 -0.07 0.00 0.00 -0.11 17 6 -0.26 -0.09 -0.24 -0.05 0.10 0.07 0.00 0.00 -0.11 18 1 -0.03 0.00 0.02 0.00 -0.16 0.00 0.13 0.00 0.53 19 1 0.20 -0.10 0.25 0.11 0.21 -0.15 -0.03 0.00 -0.12 20 1 0.19 0.10 0.25 -0.11 0.21 0.15 -0.04 0.00 -0.12 21 1 -0.01 0.00 0.01 0.00 -0.30 0.00 0.56 0.00 0.17 22 8 -0.02 0.01 0.01 -0.05 -0.05 0.17 0.07 0.00 0.01 23 8 -0.02 -0.01 0.01 0.05 -0.05 -0.17 0.07 0.00 0.00 4 5 6 A A A Frequencies -- 151.8879 201.1932 204.9408 Red. masses -- 2.6399 3.5053 4.8616 Frc consts -- 0.0359 0.0836 0.1203 IR Inten -- 0.0060 5.5002 0.0089 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.07 0.02 -0.02 0.00 0.08 -0.05 0.03 -0.01 2 1 0.09 0.06 -0.02 -0.05 0.00 0.10 -0.10 0.02 0.01 3 6 0.00 0.09 0.00 0.13 0.00 0.14 0.00 0.01 0.00 4 1 -0.04 0.10 -0.03 0.26 0.00 0.22 0.02 0.01 0.02 5 6 -0.01 0.09 0.00 0.12 0.00 0.14 0.00 0.01 0.00 6 1 0.03 0.10 0.03 0.25 0.00 0.22 -0.02 0.01 -0.02 7 6 -0.09 0.07 -0.03 -0.03 0.01 0.08 0.05 0.03 0.01 8 1 -0.09 0.06 0.02 -0.06 0.01 0.09 0.10 0.02 -0.01 9 6 -0.13 0.02 -0.12 -0.11 0.00 -0.03 0.09 0.08 0.09 10 1 -0.37 0.20 -0.16 -0.20 0.00 -0.02 0.28 -0.05 0.12 11 1 -0.13 -0.20 -0.35 -0.08 0.01 -0.12 0.08 0.24 0.28 12 6 0.13 0.02 0.12 -0.12 0.00 -0.04 -0.09 0.08 -0.09 13 1 0.38 0.20 0.16 -0.22 0.00 -0.03 -0.28 -0.04 -0.12 14 1 0.13 -0.20 0.35 -0.08 0.00 -0.14 -0.08 0.24 -0.28 15 6 0.00 -0.05 0.00 0.11 0.00 0.06 0.00 0.05 0.00 16 6 -0.02 -0.08 0.00 0.03 -0.01 -0.02 -0.08 -0.14 -0.02 17 6 0.02 -0.08 0.00 0.03 0.00 -0.02 0.09 -0.14 0.02 18 1 0.00 0.02 0.01 0.00 0.00 0.41 0.00 0.31 -0.02 19 1 -0.09 -0.09 -0.04 0.07 -0.01 0.00 -0.10 -0.20 0.05 20 1 0.08 -0.09 0.04 0.08 0.00 0.00 0.10 -0.20 -0.05 21 1 0.01 -0.08 0.00 0.48 0.00 0.02 -0.02 -0.12 0.00 22 8 0.07 -0.06 0.04 -0.07 -0.01 -0.17 0.25 -0.01 0.17 23 8 -0.06 -0.06 -0.04 -0.07 0.01 -0.17 -0.24 -0.01 -0.16 7 8 9 A A A Frequencies -- 212.1364 235.8873 350.5766 Red. masses -- 3.2445 4.1572 2.8699 Frc consts -- 0.0860 0.1363 0.2078 IR Inten -- 0.0617 11.9404 4.0793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.06 -0.15 0.07 -0.01 -0.07 -0.10 -0.02 -0.06 2 1 -0.22 -0.08 -0.23 0.07 -0.01 -0.10 -0.28 -0.06 -0.17 3 6 -0.10 0.01 -0.07 0.03 0.00 -0.07 0.15 0.00 0.05 4 1 -0.20 0.03 -0.15 -0.02 0.00 -0.11 0.28 -0.01 0.14 5 6 0.11 0.01 0.08 0.03 0.00 -0.07 0.15 0.00 0.05 6 1 0.22 0.03 0.16 -0.02 0.00 -0.11 0.28 0.01 0.13 7 6 0.17 -0.06 0.15 0.07 0.01 -0.07 -0.10 0.02 -0.06 8 1 0.21 -0.07 0.24 0.07 0.01 -0.10 -0.27 0.06 -0.17 9 6 -0.02 -0.05 -0.05 0.19 0.00 0.07 0.03 0.00 0.09 10 1 -0.28 0.01 -0.06 0.34 0.00 0.07 0.24 -0.01 0.09 11 1 0.07 -0.11 -0.33 0.14 0.00 0.23 -0.04 0.01 0.31 12 6 0.01 -0.05 0.05 0.19 0.00 0.07 0.03 0.00 0.09 13 1 0.27 0.01 0.05 0.33 0.00 0.06 0.24 0.01 0.09 14 1 -0.07 -0.10 0.32 0.14 0.01 0.22 -0.04 -0.01 0.31 15 6 0.00 0.00 0.00 -0.04 0.00 0.13 -0.02 0.00 -0.02 16 6 -0.01 0.07 -0.04 -0.06 0.00 0.09 -0.10 0.00 -0.14 17 6 0.02 0.07 0.05 -0.05 0.00 0.09 -0.10 0.00 -0.14 18 1 0.00 0.03 0.01 -0.14 0.01 0.44 0.01 0.00 -0.09 19 1 0.12 0.07 0.04 -0.03 0.00 0.10 -0.12 0.00 -0.15 20 1 -0.11 0.07 -0.04 -0.03 -0.01 0.10 -0.13 0.00 -0.15 21 1 0.01 -0.11 0.00 0.29 0.00 0.08 -0.09 0.00 -0.01 22 8 0.01 0.03 0.10 -0.19 -0.01 -0.09 0.02 0.01 0.04 23 8 -0.01 0.03 -0.11 -0.20 0.01 -0.09 0.02 -0.01 0.04 10 11 12 A A A Frequencies -- 459.8811 522.3763 535.9969 Red. masses -- 2.1572 5.7392 5.2259 Frc consts -- 0.2688 0.9227 0.8846 IR Inten -- 0.2004 0.3629 2.3567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.05 -0.07 0.06 0.15 0.02 -0.04 -0.04 2 1 -0.11 -0.02 -0.05 0.05 0.04 -0.05 -0.12 -0.06 -0.03 3 6 0.16 0.03 0.09 -0.11 0.17 0.16 0.09 -0.08 -0.03 4 1 0.53 0.08 0.28 -0.12 0.03 0.23 0.19 -0.03 0.00 5 6 -0.17 0.03 -0.09 0.11 0.17 -0.16 -0.10 -0.08 0.04 6 1 -0.53 0.08 -0.29 0.12 0.03 -0.23 -0.20 -0.03 0.00 7 6 0.09 -0.02 0.05 0.07 0.06 -0.15 -0.02 -0.03 0.04 8 1 0.11 -0.02 0.05 -0.04 0.04 0.05 0.13 -0.06 0.04 9 6 0.03 0.00 -0.02 0.17 -0.21 -0.13 -0.05 0.06 0.02 10 1 -0.13 0.03 -0.03 0.27 -0.17 -0.15 -0.14 0.09 0.01 11 1 0.09 0.00 -0.20 0.16 -0.17 -0.10 -0.03 0.03 -0.07 12 6 -0.03 0.00 0.02 -0.17 -0.21 0.13 0.05 0.06 -0.02 13 1 0.13 0.03 0.03 -0.28 -0.17 0.15 0.14 0.09 -0.01 14 1 -0.08 0.00 0.20 -0.16 -0.17 0.10 0.04 0.03 0.06 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 -0.04 0.00 -0.03 0.10 -0.01 0.11 0.25 0.01 0.29 17 6 0.04 0.00 0.04 -0.10 -0.01 -0.12 -0.25 0.01 -0.30 18 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 19 1 0.03 -0.03 0.04 0.08 -0.02 0.10 0.30 -0.04 0.35 20 1 -0.03 -0.03 -0.03 -0.08 -0.02 -0.10 -0.31 -0.04 -0.35 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 -0.01 -0.01 -0.01 0.03 0.01 0.04 0.04 0.04 0.09 23 8 0.01 -0.01 0.01 -0.03 0.01 -0.04 -0.04 0.04 -0.09 13 14 15 A A A Frequencies -- 563.3076 694.0066 766.2991 Red. masses -- 5.8098 6.7035 1.1700 Frc consts -- 1.0862 1.9023 0.4048 IR Inten -- 5.2701 0.7273 79.6445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.35 -0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 2 1 -0.02 0.34 0.04 -0.05 -0.02 -0.05 0.27 0.04 0.18 3 6 0.10 0.03 -0.19 0.00 0.00 0.00 -0.04 0.00 0.00 4 1 0.13 -0.19 -0.02 -0.03 0.00 -0.02 0.23 0.05 0.13 5 6 0.10 -0.03 -0.19 0.00 0.00 0.00 -0.04 0.00 0.00 6 1 0.12 0.18 -0.03 -0.03 0.00 -0.02 0.23 -0.05 0.13 7 6 -0.04 -0.35 -0.02 0.00 0.01 0.00 0.01 0.02 0.01 8 1 -0.02 -0.34 0.04 -0.05 0.02 -0.05 0.26 -0.04 0.18 9 6 -0.15 -0.04 0.12 0.01 0.00 0.00 -0.04 0.01 -0.06 10 1 0.06 0.05 0.08 0.00 0.00 0.00 0.32 -0.22 0.02 11 1 -0.12 0.12 0.23 0.00 -0.01 0.00 -0.07 0.22 0.31 12 6 -0.15 0.04 0.12 0.01 0.00 0.00 -0.04 -0.01 -0.06 13 1 0.07 -0.04 0.08 0.00 0.00 0.00 0.33 0.22 0.02 14 1 -0.12 -0.12 0.23 0.00 0.01 0.00 -0.07 -0.22 0.32 15 6 0.01 0.00 -0.01 0.22 0.00 -0.18 0.00 0.00 0.00 16 6 0.06 0.01 0.08 -0.15 -0.02 0.13 -0.01 0.00 -0.01 17 6 0.05 0.00 0.07 -0.15 0.03 0.13 -0.01 0.00 -0.01 18 1 0.01 0.00 0.00 0.23 0.00 -0.14 0.01 0.00 -0.01 19 1 0.11 0.01 0.10 0.15 0.33 -0.11 0.05 -0.03 0.06 20 1 0.10 -0.01 0.09 0.15 -0.33 -0.11 0.05 0.03 0.06 21 1 0.02 0.00 -0.01 0.40 0.00 -0.21 0.00 0.00 0.00 22 8 0.01 0.00 -0.01 0.00 0.36 0.00 0.00 0.00 0.00 23 8 0.01 0.00 -0.01 0.00 -0.36 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 784.6373 792.9944 820.8473 Red. masses -- 5.8779 1.1717 2.3147 Frc consts -- 2.1321 0.4341 0.9189 IR Inten -- 2.1303 6.3615 7.7537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.02 0.00 0.02 -0.01 -0.03 0.12 -0.03 2 1 0.26 0.12 0.22 0.30 0.08 0.18 0.29 0.19 0.25 3 6 0.00 -0.04 -0.05 -0.04 -0.01 -0.02 0.01 -0.07 -0.12 4 1 0.08 -0.04 0.01 0.39 0.04 0.21 0.19 -0.04 -0.01 5 6 0.00 -0.04 0.05 -0.04 0.01 -0.02 -0.01 -0.07 0.12 6 1 -0.09 -0.04 -0.01 0.38 -0.04 0.21 -0.21 -0.04 0.00 7 6 0.03 0.06 0.02 0.00 -0.02 -0.01 0.03 0.12 0.03 8 1 -0.26 0.12 -0.22 0.30 -0.08 0.17 -0.30 0.19 -0.26 9 6 0.05 -0.02 0.00 0.04 0.01 0.05 0.09 -0.04 -0.01 10 1 -0.07 -0.03 0.01 -0.18 0.16 -0.01 -0.11 -0.05 0.00 11 1 0.08 -0.03 -0.11 0.04 -0.16 -0.17 0.15 -0.06 -0.23 12 6 -0.05 -0.02 0.00 0.04 -0.01 0.05 -0.09 -0.04 0.01 13 1 0.06 -0.04 -0.01 -0.17 -0.16 -0.01 0.11 -0.05 0.00 14 1 -0.08 -0.02 0.11 0.04 0.16 -0.17 -0.15 -0.06 0.24 15 6 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.04 0.00 16 6 -0.14 0.26 0.16 -0.01 -0.02 -0.02 0.07 -0.06 -0.02 17 6 0.14 0.26 -0.16 -0.01 0.02 -0.02 -0.07 -0.07 0.02 18 1 0.00 0.16 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 19 1 -0.17 0.27 0.14 -0.17 0.04 -0.18 -0.17 0.04 -0.27 20 1 0.17 0.27 -0.14 -0.17 -0.04 -0.18 0.18 0.05 0.29 21 1 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 8 0.17 -0.15 -0.10 -0.01 0.01 0.00 -0.01 0.02 0.01 23 8 -0.17 -0.15 0.10 -0.01 -0.01 0.00 0.01 0.02 -0.01 19 20 21 A A A Frequencies -- 863.0117 876.1093 920.0026 Red. masses -- 1.2501 1.1053 1.7658 Frc consts -- 0.5486 0.4999 0.8806 IR Inten -- 18.4322 29.0013 2.3938 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.01 0.03 0.01 0.02 -0.01 -0.10 -0.01 2 1 0.15 0.08 0.11 0.13 0.04 0.12 0.50 0.02 0.27 3 6 0.01 -0.03 -0.03 0.03 -0.01 0.03 -0.11 0.05 0.04 4 1 -0.03 -0.05 -0.03 -0.26 -0.04 -0.13 0.20 0.08 0.20 5 6 -0.01 -0.03 0.03 0.04 0.01 0.02 0.12 0.05 -0.04 6 1 -0.01 -0.04 0.01 -0.27 0.05 -0.14 -0.21 0.08 -0.20 7 6 -0.01 0.05 -0.01 0.03 -0.02 0.02 0.01 -0.10 0.01 8 1 -0.14 0.08 -0.10 0.14 -0.05 0.13 -0.49 0.02 -0.27 9 6 0.01 -0.01 -0.02 -0.02 0.00 -0.01 -0.02 0.04 0.07 10 1 0.03 -0.01 -0.02 0.04 -0.09 0.03 -0.18 0.08 0.05 11 1 0.00 -0.04 -0.01 0.01 0.11 0.05 0.04 0.06 -0.08 12 6 -0.02 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.04 -0.07 13 1 -0.02 0.00 0.02 0.05 0.09 0.03 0.18 0.07 -0.06 14 1 0.00 -0.05 0.02 0.01 -0.11 0.05 -0.04 0.07 0.08 15 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 16 6 -0.06 0.00 -0.03 0.01 -0.02 0.00 0.01 -0.02 0.01 17 6 0.06 0.00 0.03 0.00 0.02 0.00 -0.01 -0.02 -0.01 18 1 0.00 -0.06 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 1 0.38 -0.20 0.45 -0.40 0.17 -0.45 0.07 -0.02 0.04 20 1 -0.43 -0.23 -0.51 -0.35 -0.14 -0.39 -0.06 -0.01 -0.03 21 1 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 8 -0.03 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 23 8 0.03 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 948.3982 957.6865 972.5517 Red. masses -- 1.4638 1.5056 2.0733 Frc consts -- 0.7757 0.8136 1.1554 IR Inten -- 1.5317 0.3478 55.3045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 2 1 0.44 0.05 0.22 0.18 0.01 0.14 -0.02 -0.01 -0.03 3 6 0.07 -0.01 0.00 0.11 0.02 0.06 0.00 0.00 -0.01 4 1 -0.27 -0.02 -0.21 -0.50 0.00 -0.29 0.03 0.01 0.00 5 6 0.07 0.01 0.00 -0.11 0.02 -0.06 0.00 0.00 0.01 6 1 -0.25 0.02 -0.20 0.50 0.00 0.29 -0.03 0.01 0.00 7 6 -0.04 0.06 -0.05 0.00 -0.04 0.01 0.00 0.00 0.00 8 1 0.45 -0.05 0.22 -0.19 0.02 -0.14 0.02 -0.01 0.03 9 6 -0.04 0.06 0.05 0.06 0.01 0.04 -0.01 0.00 -0.02 10 1 -0.05 0.17 -0.01 -0.16 0.05 0.03 0.05 0.01 -0.02 11 1 -0.08 -0.08 0.03 0.13 0.04 -0.20 -0.02 -0.01 0.03 12 6 -0.04 -0.06 0.05 -0.06 0.01 -0.04 0.01 0.00 0.02 13 1 -0.06 -0.17 0.00 0.16 0.05 -0.03 -0.05 0.01 0.02 14 1 -0.08 0.08 0.03 -0.13 0.04 0.19 0.02 -0.01 -0.03 15 6 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 0.22 0.00 16 6 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.04 0.01 -0.02 17 6 -0.01 0.01 -0.02 -0.01 -0.01 0.00 -0.04 0.01 0.02 18 1 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 0.59 0.00 19 1 0.12 -0.15 0.21 0.02 0.02 -0.02 0.40 0.31 -0.13 20 1 0.11 0.15 0.21 -0.02 0.02 0.02 -0.40 0.31 0.13 21 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 22 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.13 0.00 23 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 991.7655 995.5475 1010.2508 Red. masses -- 1.4827 2.5113 1.7210 Frc consts -- 0.8592 1.4665 1.0349 IR Inten -- 1.1596 4.4632 1.0052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.11 -0.07 -0.02 0.03 0.06 0.06 2 1 0.00 -0.01 -0.02 0.00 -0.14 -0.47 -0.32 -0.02 -0.11 3 6 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.04 -0.01 0.03 4 1 0.01 0.00 0.00 0.19 0.14 -0.02 0.00 -0.18 0.16 5 6 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.04 -0.01 -0.03 6 1 0.01 0.00 0.00 0.18 -0.15 -0.02 0.00 -0.18 -0.16 7 6 0.00 0.00 0.00 0.11 0.07 -0.02 -0.04 0.06 -0.06 8 1 0.00 0.01 -0.02 0.01 0.14 -0.47 0.32 -0.03 0.13 9 6 0.00 0.01 0.00 -0.11 0.16 0.09 0.02 -0.01 0.14 10 1 0.00 0.01 0.00 -0.09 0.12 0.07 -0.42 -0.12 0.17 11 1 0.00 0.01 0.00 -0.03 0.25 0.05 0.08 -0.13 -0.20 12 6 -0.01 -0.01 0.00 -0.12 -0.16 0.08 -0.02 -0.01 -0.14 13 1 0.00 -0.01 0.00 -0.07 -0.12 0.07 0.42 -0.12 -0.17 14 1 0.00 -0.01 0.00 -0.03 -0.25 0.07 -0.08 -0.12 0.20 15 6 0.12 0.00 0.14 -0.03 0.00 0.00 0.00 0.02 0.00 16 6 -0.01 0.00 0.01 0.01 0.01 0.03 -0.02 0.01 0.00 17 6 -0.01 0.00 0.01 0.01 -0.01 0.03 0.02 0.01 0.00 18 1 0.32 0.00 -0.63 -0.04 0.00 0.05 0.00 0.06 0.00 19 1 0.02 0.05 -0.02 -0.07 0.13 -0.14 0.03 -0.01 0.04 20 1 0.02 -0.04 -0.02 -0.07 -0.13 -0.14 -0.03 0.00 -0.03 21 1 -0.65 0.00 0.19 0.05 0.00 -0.01 0.00 -0.05 0.00 22 8 -0.03 0.00 -0.04 0.02 -0.01 -0.01 -0.01 -0.01 0.00 23 8 -0.03 0.00 -0.04 0.02 0.01 -0.01 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1032.4428 1044.2205 1046.8196 Red. masses -- 1.1442 1.8056 2.2863 Frc consts -- 0.7186 1.1600 1.4761 IR Inten -- 7.1140 28.8886 16.7598 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 0.01 0.12 -0.07 0.02 2 1 -0.03 -0.01 -0.03 -0.08 -0.02 -0.06 -0.13 -0.11 -0.18 3 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.05 4 1 0.01 0.01 0.00 0.03 0.01 0.02 0.17 0.26 -0.10 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.05 6 1 -0.01 0.01 0.00 0.03 -0.01 0.02 -0.17 0.26 0.10 7 6 -0.01 0.00 0.00 0.02 0.00 0.01 -0.12 -0.07 -0.02 8 1 0.03 -0.01 0.03 -0.08 0.02 -0.06 0.13 -0.11 0.18 9 6 0.01 0.00 0.01 -0.01 0.00 0.01 0.12 0.01 -0.01 10 1 -0.02 0.02 0.00 -0.02 -0.04 0.02 0.01 0.25 -0.09 11 1 0.02 0.00 -0.03 0.03 0.08 -0.01 0.19 0.10 -0.24 12 6 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.12 0.02 0.01 13 1 0.02 0.02 0.00 -0.02 0.04 0.02 -0.01 0.25 0.09 14 1 -0.02 0.00 0.03 0.03 -0.08 -0.01 -0.19 0.10 0.24 15 6 0.00 0.01 0.00 0.18 0.00 -0.14 0.00 -0.10 0.00 16 6 0.03 0.00 -0.04 -0.01 -0.03 0.02 0.05 0.02 -0.08 17 6 -0.03 0.00 0.04 0.00 0.03 0.01 -0.05 0.02 0.07 18 1 0.00 -0.56 0.00 0.16 -0.01 -0.16 0.00 0.33 0.00 19 1 0.16 0.08 -0.03 -0.44 -0.42 0.21 0.14 -0.06 0.09 20 1 -0.16 0.08 0.03 -0.42 0.42 0.21 -0.16 -0.03 -0.07 21 1 0.00 0.77 0.00 0.14 0.00 -0.11 0.00 -0.18 0.00 22 8 0.05 -0.02 0.00 -0.05 -0.05 0.04 0.04 0.03 -0.05 23 8 -0.05 -0.02 0.00 -0.05 0.05 0.03 -0.05 0.03 0.05 31 32 33 A A A Frequencies -- 1057.6971 1095.5608 1107.3459 Red. masses -- 3.4208 2.4784 2.2639 Frc consts -- 2.2548 1.7526 1.6356 IR Inten -- 0.2753 11.9424 15.5374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 -0.01 0.03 -0.05 -0.01 -0.02 0.09 0.01 2 1 0.10 0.08 0.10 -0.18 -0.05 0.19 0.19 0.06 -0.40 3 6 0.02 0.00 0.05 0.01 -0.07 -0.05 -0.02 0.09 0.09 4 1 -0.15 -0.24 0.11 0.07 -0.03 -0.03 -0.08 0.06 0.06 5 6 -0.02 0.00 -0.05 0.01 0.07 -0.05 -0.02 -0.09 0.09 6 1 0.15 -0.24 -0.11 0.07 0.03 -0.03 -0.08 -0.06 0.06 7 6 0.09 0.05 0.01 0.03 0.05 -0.01 -0.02 -0.09 0.01 8 1 -0.11 0.08 -0.11 -0.19 0.05 0.19 0.19 -0.06 -0.40 9 6 -0.10 -0.01 0.02 -0.03 -0.02 0.05 0.02 0.06 -0.05 10 1 -0.04 -0.18 0.08 -0.18 -0.25 0.14 0.21 0.26 -0.14 11 1 -0.15 -0.10 0.15 0.15 0.29 -0.11 -0.07 -0.12 0.03 12 6 0.10 -0.01 -0.02 -0.02 0.03 0.05 0.02 -0.06 -0.05 13 1 0.04 -0.18 -0.08 -0.18 0.25 0.14 0.21 -0.26 -0.14 14 1 0.15 -0.11 -0.16 0.15 -0.29 -0.11 -0.07 0.12 0.03 15 6 0.00 -0.17 0.00 -0.09 0.00 0.08 -0.04 0.00 0.05 16 6 0.16 0.00 -0.14 0.12 -0.02 -0.09 0.09 -0.01 -0.06 17 6 -0.16 0.01 0.14 0.12 0.02 -0.09 0.09 0.01 -0.06 18 1 0.00 0.47 -0.01 -0.08 0.00 0.09 -0.04 0.00 0.05 19 1 0.25 -0.05 0.05 -0.08 -0.30 0.10 -0.15 -0.22 0.04 20 1 -0.27 -0.03 -0.03 -0.08 0.30 0.10 -0.15 0.22 0.03 21 1 0.00 -0.06 0.00 -0.17 0.00 0.07 -0.11 0.00 0.04 22 8 0.10 0.04 -0.09 -0.05 0.12 0.02 -0.04 0.08 0.02 23 8 -0.10 0.05 0.09 -0.05 -0.12 0.02 -0.04 -0.08 0.02 34 35 36 A A A Frequencies -- 1139.1908 1143.3012 1166.7295 Red. masses -- 1.2684 1.1112 2.5784 Frc consts -- 0.9698 0.8558 2.0680 IR Inten -- 0.6023 1.7979 159.1770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.02 -0.02 0.00 -0.01 0.01 -0.01 0.01 2 1 0.23 0.05 -0.19 -0.04 0.01 0.07 -0.06 -0.02 0.04 3 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 4 1 -0.05 -0.05 0.06 0.00 0.01 0.00 -0.01 -0.16 0.08 5 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.02 -0.01 6 1 -0.05 0.06 0.06 0.00 0.01 0.00 -0.01 0.16 0.07 7 6 -0.06 -0.04 -0.02 0.02 0.00 0.01 0.01 0.01 0.01 8 1 0.23 -0.06 -0.19 0.04 0.01 -0.07 -0.06 0.02 0.04 9 6 0.04 0.03 0.01 0.03 0.00 0.05 -0.01 0.03 0.00 10 1 -0.17 -0.31 0.14 0.09 0.42 -0.12 0.07 0.08 -0.03 11 1 0.24 0.36 -0.21 -0.18 -0.50 0.11 -0.01 -0.01 -0.03 12 6 0.04 -0.03 0.01 -0.03 0.00 -0.05 -0.01 -0.03 0.00 13 1 -0.17 0.31 0.14 -0.09 0.42 0.11 0.07 -0.08 -0.03 14 1 0.23 -0.36 -0.21 0.18 -0.50 -0.11 -0.01 0.01 -0.03 15 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.12 0.00 -0.10 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.09 0.01 -0.07 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.09 -0.01 -0.07 18 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.07 19 1 0.12 0.05 0.03 -0.01 0.01 -0.02 0.45 0.36 -0.23 20 1 0.12 -0.05 0.03 0.01 0.01 0.02 0.45 -0.37 -0.23 21 1 0.02 0.00 -0.01 0.00 -0.01 0.00 -0.07 0.00 -0.04 22 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.14 -0.03 0.11 23 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.14 0.03 0.11 37 38 39 A A A Frequencies -- 1172.5443 1190.6423 1195.7488 Red. masses -- 1.2395 1.3352 1.0272 Frc consts -- 1.0040 1.1153 0.8653 IR Inten -- 10.6912 3.5633 0.1937 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.02 2 1 0.02 0.03 0.03 0.02 0.00 -0.02 -0.31 0.00 0.48 3 6 0.00 0.04 0.03 0.00 0.00 0.00 -0.01 0.01 0.00 4 1 0.09 0.61 -0.29 0.00 0.00 -0.01 0.06 0.32 -0.16 5 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.01 0.01 0.00 6 1 0.09 -0.62 -0.29 0.00 0.00 0.01 -0.06 0.33 0.16 7 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.02 8 1 0.02 -0.03 0.03 -0.02 0.00 0.02 0.31 0.00 -0.48 9 6 -0.02 -0.07 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 10 1 -0.03 -0.05 0.02 0.00 0.03 -0.01 -0.03 -0.17 0.06 11 1 0.02 0.01 -0.02 0.00 0.00 0.01 -0.03 -0.07 0.00 12 6 -0.02 0.07 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 -0.03 0.05 0.02 0.00 0.03 0.01 0.02 -0.17 -0.05 14 1 0.02 -0.01 -0.02 0.00 0.00 -0.01 0.03 -0.07 0.00 15 6 0.02 0.00 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 16 6 0.01 0.00 -0.01 0.06 0.06 -0.04 0.00 0.00 0.00 17 6 0.01 0.00 -0.01 -0.06 0.06 0.04 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.00 0.35 0.00 0.00 0.02 0.00 19 1 0.08 0.05 -0.03 -0.37 -0.39 0.21 0.01 -0.01 0.02 20 1 0.08 -0.05 -0.03 0.37 -0.39 -0.20 -0.01 -0.01 -0.02 21 1 0.00 0.00 -0.01 0.00 0.41 0.00 0.00 0.02 0.00 22 8 -0.02 -0.01 0.02 -0.03 -0.05 0.03 0.00 0.00 0.00 23 8 -0.02 0.01 0.02 0.03 -0.05 -0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1206.8766 1267.9883 1277.9644 Red. masses -- 1.0795 1.1120 1.2077 Frc consts -- 0.9264 1.0534 1.1622 IR Inten -- 1.1536 16.1961 18.2572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.01 0.00 -0.01 0.02 0.01 2 1 -0.16 0.02 0.23 -0.03 0.01 0.05 -0.09 0.01 0.10 3 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 4 1 0.00 0.06 -0.02 0.00 0.01 0.00 0.01 0.08 -0.06 5 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 6 1 -0.01 -0.06 -0.02 0.00 0.01 0.00 0.01 -0.08 -0.06 7 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.01 8 1 -0.16 -0.02 0.23 0.03 0.01 -0.05 -0.09 -0.01 0.10 9 6 0.00 0.03 0.00 0.04 -0.04 -0.04 -0.02 0.09 0.02 10 1 0.24 0.36 -0.14 -0.46 0.18 -0.06 0.35 -0.32 0.12 11 1 0.20 0.36 -0.20 -0.07 0.20 0.44 0.00 -0.30 -0.36 12 6 0.00 -0.03 0.00 -0.04 -0.04 0.04 -0.02 -0.09 0.02 13 1 0.24 -0.36 -0.14 0.46 0.18 0.06 0.35 0.31 0.11 14 1 0.20 -0.36 -0.20 0.07 0.20 -0.45 0.00 0.30 -0.36 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 -0.09 19 1 0.02 -0.01 0.02 0.01 0.01 0.00 -0.02 -0.01 0.00 20 1 0.01 0.01 0.02 -0.01 0.01 0.00 -0.02 0.01 0.00 21 1 0.02 0.00 0.00 0.00 0.00 0.00 0.09 0.00 -0.01 22 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1286.9884 1288.3798 1302.5375 Red. masses -- 1.2426 1.6748 1.5731 Frc consts -- 1.2127 1.6379 1.5725 IR Inten -- 3.2987 27.9949 13.2127 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.03 0.04 0.02 0.01 0.00 -0.01 2 1 0.09 -0.01 -0.10 -0.20 0.03 0.23 -0.03 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 4 1 0.00 -0.07 0.05 0.03 0.17 -0.10 -0.01 -0.08 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 6 1 0.00 0.07 0.05 0.03 -0.17 -0.10 0.01 -0.08 -0.04 7 6 0.01 0.02 -0.01 -0.03 -0.04 0.02 -0.01 0.00 0.01 8 1 0.09 0.01 -0.10 -0.20 -0.02 0.22 0.03 0.00 -0.05 9 6 -0.04 -0.06 0.03 0.07 0.14 -0.05 0.00 0.00 0.00 10 1 0.20 -0.01 -0.01 -0.27 -0.06 0.05 0.02 0.02 -0.01 11 1 0.05 -0.03 -0.17 -0.08 0.00 0.22 0.02 0.02 -0.02 12 6 -0.04 0.06 0.03 0.07 -0.14 -0.05 0.00 0.00 0.00 13 1 0.20 0.01 -0.01 -0.27 0.06 0.05 -0.02 0.02 0.01 14 1 0.05 0.03 -0.17 -0.08 0.00 0.22 -0.02 0.02 0.02 15 6 0.06 0.00 -0.05 0.04 0.00 -0.03 0.00 -0.14 0.00 16 6 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.06 -0.05 0.05 17 6 -0.02 0.00 0.01 -0.01 0.00 0.01 0.06 -0.05 -0.05 18 1 -0.16 0.00 0.60 -0.11 0.00 0.43 0.00 0.66 0.00 19 1 -0.03 -0.01 0.02 -0.03 -0.02 0.01 0.12 0.15 -0.09 20 1 -0.03 0.01 0.02 -0.03 0.01 0.01 -0.12 0.15 0.09 21 1 -0.63 0.00 0.05 -0.45 0.00 0.03 0.00 0.64 0.00 22 8 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.04 0.03 23 8 0.02 0.00 -0.01 0.01 0.00 -0.01 0.05 0.04 -0.03 46 47 48 A A A Frequencies -- 1306.7892 1347.2320 1406.3913 Red. masses -- 1.3230 1.8402 3.1939 Frc consts -- 1.3311 1.9679 3.7220 IR Inten -- 0.4362 17.6672 3.9000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.06 0.05 -0.05 -0.04 0.06 -0.04 -0.13 2 1 0.22 0.00 -0.33 0.03 -0.03 0.00 -0.23 0.02 0.46 3 6 -0.01 -0.06 0.03 0.00 0.03 -0.01 -0.02 0.27 0.02 4 1 0.07 0.43 -0.23 -0.03 -0.19 0.11 -0.08 -0.21 0.25 5 6 0.01 -0.06 -0.03 0.00 0.03 0.01 -0.02 -0.27 0.02 6 1 -0.07 0.43 0.23 0.02 -0.19 -0.11 -0.08 0.21 0.25 7 6 0.05 0.02 -0.06 -0.05 -0.05 0.05 0.06 0.04 -0.13 8 1 -0.22 0.01 0.33 -0.03 -0.03 0.00 -0.23 -0.02 0.46 9 6 0.00 0.03 0.01 0.10 0.11 -0.09 -0.02 0.00 0.03 10 1 -0.12 -0.14 0.07 -0.15 -0.42 0.15 -0.08 -0.08 0.05 11 1 -0.08 -0.15 0.08 -0.17 -0.38 0.11 -0.01 -0.03 0.01 12 6 0.00 0.03 -0.01 -0.10 0.11 0.09 -0.02 0.00 0.03 13 1 0.12 -0.14 -0.07 0.15 -0.43 -0.15 -0.08 0.08 0.05 14 1 0.08 -0.15 -0.08 0.17 -0.38 -0.10 -0.01 0.03 0.01 15 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.06 0.01 17 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.06 0.01 18 1 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 1 0.03 0.03 -0.01 -0.01 -0.01 0.00 -0.08 0.03 -0.02 20 1 -0.03 0.03 0.01 0.01 -0.01 0.00 -0.08 -0.03 -0.02 21 1 0.00 0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1496.5407 1612.4934 1670.2168 Red. masses -- 5.8661 8.5334 8.5348 Frc consts -- 7.7406 13.0728 14.0278 IR Inten -- 17.0225 12.7807 4.2792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.08 0.15 0.14 0.14 -0.26 -0.18 -0.16 0.34 2 1 0.15 -0.06 -0.02 -0.01 0.12 -0.01 0.08 -0.16 -0.04 3 6 0.05 0.05 -0.13 -0.08 -0.26 0.22 0.14 0.20 -0.34 4 1 0.10 0.10 -0.12 -0.10 -0.06 0.12 0.04 -0.29 0.02 5 6 0.05 -0.05 -0.13 -0.08 0.26 0.23 -0.13 0.20 0.33 6 1 0.10 -0.10 -0.12 -0.10 0.06 0.11 -0.04 -0.29 -0.02 7 6 -0.15 0.09 0.15 0.15 -0.15 -0.26 0.17 -0.16 -0.34 8 1 0.15 0.06 -0.02 -0.01 -0.13 -0.01 -0.08 -0.16 0.05 9 6 0.03 -0.01 -0.02 -0.03 0.02 0.02 -0.03 0.01 0.04 10 1 0.11 0.11 -0.04 -0.14 -0.12 0.04 -0.14 -0.09 0.03 11 1 0.09 0.13 -0.10 -0.06 -0.10 0.08 -0.02 -0.05 0.06 12 6 0.03 0.01 -0.02 -0.03 -0.02 0.02 0.04 0.01 -0.04 13 1 0.11 -0.11 -0.04 -0.13 0.11 0.04 0.14 -0.09 -0.03 14 1 0.09 -0.13 -0.10 -0.06 0.10 0.08 0.03 -0.06 -0.06 15 6 0.03 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 16 6 0.07 0.37 0.02 -0.01 0.32 -0.02 -0.01 0.00 0.00 17 6 0.06 -0.38 0.02 -0.01 -0.32 -0.01 0.01 0.01 0.00 18 1 0.03 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 19 1 -0.37 0.14 0.04 -0.11 0.11 0.19 0.03 -0.01 0.03 20 1 -0.37 -0.14 0.05 -0.11 -0.11 0.19 -0.03 0.00 -0.03 21 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 22 8 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2652.1520 2660.5827 2674.5541 Red. masses -- 1.0782 1.0955 1.0891 Frc consts -- 4.4685 4.5691 4.5903 IR Inten -- 1.7194 26.1214 71.6024 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 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 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 6 0.04 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 10 1 -0.01 -0.17 -0.42 0.00 0.00 0.00 0.01 0.17 0.42 11 1 -0.48 0.18 -0.16 0.00 0.00 0.00 0.49 -0.19 0.16 12 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.01 -0.16 0.43 0.00 0.00 0.00 0.01 -0.16 0.42 14 1 0.48 0.18 0.15 0.00 0.00 0.00 0.48 0.18 0.15 15 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.63 0.00 -0.17 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.06 0.00 -0.75 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2698.8318 2736.4299 2738.1185 Red. masses -- 1.0401 1.0548 1.0471 Frc consts -- 4.4634 4.6538 4.6253 IR Inten -- 25.6033 3.1902 40.5458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 2 1 0.00 0.00 0.00 -0.03 0.20 -0.03 -0.02 0.13 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.02 -0.02 -0.03 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 -0.02 -0.02 0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 8 1 0.00 0.00 0.00 0.03 0.21 0.02 -0.03 -0.18 -0.02 9 6 0.00 0.00 0.00 -0.02 0.03 0.02 0.03 -0.02 -0.03 10 1 0.00 0.00 0.00 -0.04 -0.17 -0.47 0.04 0.18 0.49 11 1 0.00 0.00 0.00 0.38 -0.14 0.15 -0.39 0.14 -0.16 12 6 0.00 0.00 0.00 0.02 0.03 -0.02 0.03 0.02 -0.03 13 1 0.00 0.00 0.00 0.04 -0.17 0.48 0.04 -0.17 0.49 14 1 0.00 0.00 0.00 -0.39 -0.14 -0.15 -0.39 -0.14 -0.16 15 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.71 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.02 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 20 1 0.01 0.02 -0.02 -0.01 -0.03 0.03 0.00 0.01 0.00 21 1 -0.09 0.00 -0.65 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2739.6846 2743.8046 2752.9560 Red. masses -- 1.0681 1.0697 1.0753 Frc consts -- 4.7233 4.7450 4.8014 IR Inten -- 45.2078 16.8444 212.5378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 -0.05 0.01 0.00 -0.01 0.00 2 1 -0.08 0.58 -0.07 -0.10 0.67 -0.08 -0.03 0.19 -0.02 3 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 4 1 0.08 -0.09 -0.13 0.09 -0.10 -0.14 0.01 -0.01 -0.01 5 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 6 1 -0.09 -0.09 0.14 0.08 0.08 -0.13 -0.01 -0.01 0.01 7 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.01 0.00 8 1 0.09 0.63 0.07 -0.09 -0.61 -0.07 0.03 0.19 0.02 9 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 10 1 0.02 0.07 0.19 -0.01 -0.04 -0.12 0.00 0.01 0.02 11 1 -0.14 0.05 -0.05 0.08 -0.02 0.03 -0.01 0.00 0.00 12 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 -0.01 0.05 -0.14 -0.01 0.04 -0.12 0.00 0.01 -0.02 14 1 0.10 0.04 0.04 0.08 0.03 0.03 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.02 -0.04 -0.03 17 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.02 -0.04 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.07 -0.13 -0.12 -0.04 0.08 0.07 -0.26 0.48 0.44 20 1 -0.07 -0.12 0.11 -0.05 -0.09 0.08 0.25 0.45 -0.41 21 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2759.1029 2761.0932 2769.4689 Red. masses -- 1.0707 1.0848 1.0789 Frc consts -- 4.8023 4.8728 4.8756 IR Inten -- 53.6752 198.8773 35.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 2 1 0.03 -0.19 0.02 -0.01 0.06 -0.01 -0.03 0.20 -0.03 3 6 -0.02 0.03 0.04 -0.01 0.01 0.02 0.02 -0.02 -0.04 4 1 0.31 -0.33 -0.51 0.11 -0.12 -0.18 -0.29 0.31 0.47 5 6 0.02 0.03 -0.04 -0.01 -0.01 0.01 0.02 0.02 -0.04 6 1 -0.31 -0.32 0.51 0.11 0.11 -0.18 -0.29 -0.31 0.48 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 -0.03 -0.18 -0.02 -0.01 -0.05 -0.01 -0.03 -0.20 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.04 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.04 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 0.03 -0.01 0.01 0.01 17 6 0.00 0.00 0.00 -0.02 -0.04 0.03 -0.01 -0.01 0.01 18 1 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 19 1 -0.02 0.03 0.03 0.23 -0.44 -0.40 0.08 -0.14 -0.13 20 1 0.01 0.02 -0.02 0.25 0.47 -0.43 0.08 0.15 -0.14 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 924.947191671.100361821.76508 X 0.99934 -0.00011 -0.03643 Y 0.00013 1.00000 0.00055 Z 0.03643 -0.00055 0.99934 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09364 0.05183 0.04754 Rotational constants (GHZ): 1.95118 1.07997 0.99066 1 imaginary frequencies ignored. Zero-point vibrational energy 470066.5 (Joules/Mol) 112.34859 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.81 217.40 218.53 289.47 294.86 (Kelvin) 305.22 339.39 504.40 661.67 751.58 771.18 810.47 998.52 1102.53 1128.92 1140.94 1181.01 1241.68 1260.52 1323.68 1364.53 1377.90 1399.28 1426.93 1432.37 1453.52 1485.45 1502.40 1506.14 1521.79 1576.27 1593.22 1639.04 1644.95 1678.66 1687.03 1713.07 1720.41 1736.42 1824.35 1838.70 1851.69 1853.69 1874.06 1880.18 1938.36 2023.48 2153.19 2320.02 2403.07 3815.85 3827.98 3848.08 3883.01 3937.11 3939.54 3941.79 3947.72 3960.88 3969.73 3972.59 3984.64 Zero-point correction= 0.179039 (Hartree/Particle) Thermal correction to Energy= 0.188593 Thermal correction to Enthalpy= 0.189537 Thermal correction to Gibbs Free Energy= 0.144301 Sum of electronic and zero-point Energies= 0.170800 Sum of electronic and thermal Energies= 0.180354 Sum of electronic and thermal Enthalpies= 0.181298 Sum of electronic and thermal Free Energies= 0.136062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.344 37.653 95.208 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.422 Vibrational 116.566 31.691 24.818 Vibration 1 0.596 1.975 4.588 Vibration 2 0.619 1.901 2.658 Vibration 3 0.619 1.901 2.648 Vibration 4 0.638 1.838 2.122 Vibration 5 0.640 1.833 2.088 Vibration 6 0.643 1.822 2.025 Vibration 7 0.655 1.786 1.834 Vibration 8 0.727 1.574 1.164 Vibration 9 0.818 1.339 0.766 Vibration 10 0.877 1.200 0.604 Vibration 11 0.891 1.170 0.574 Vibration 12 0.919 1.111 0.517 Q Log10(Q) Ln(Q) Total Bot 0.423035D-66 -66.373624 -152.830917 Total V=0 0.951413D+16 15.978369 36.791554 Vib (Bot) 0.955310D-80 -80.019856 -184.252527 Vib (Bot) 1 0.367815D+01 0.565630 1.302411 Vib (Bot) 2 0.134149D+01 0.127586 0.293778 Vib (Bot) 3 0.133426D+01 0.125240 0.288376 Vib (Bot) 4 0.990611D+00 -0.004097 -0.009434 Vib (Bot) 5 0.971084D+00 -0.012743 -0.029343 Vib (Bot) 6 0.935462D+00 -0.028974 -0.066715 Vib (Bot) 7 0.832794D+00 -0.079462 -0.182969 Vib (Bot) 8 0.526078D+00 -0.278950 -0.642306 Vib (Bot) 9 0.369889D+00 -0.431929 -0.994553 Vib (Bot) 10 0.308325D+00 -0.510991 -1.176600 Vib (Bot) 11 0.296707D+00 -0.527672 -1.215010 Vib (Bot) 12 0.275021D+00 -0.560634 -1.290908 Vib (V=0) 0.214851D+03 2.332137 5.369945 Vib (V=0) 1 0.421198D+01 0.624487 1.437934 Vib (V=0) 2 0.193164D+01 0.285926 0.658368 Vib (V=0) 3 0.192487D+01 0.284401 0.654857 Vib (V=0) 4 0.160964D+01 0.206730 0.476013 Vib (V=0) 5 0.159225D+01 0.202010 0.465146 Vib (V=0) 6 0.156070D+01 0.193320 0.445136 Vib (V=0) 7 0.147136D+01 0.167720 0.386189 Vib (V=0) 8 0.122578D+01 0.088413 0.203578 Vib (V=0) 9 0.112195D+01 0.049972 0.115065 Vib (V=0) 10 0.108742D+01 0.036398 0.083810 Vib (V=0) 11 0.108141D+01 0.033990 0.078264 Vib (V=0) 12 0.107065D+01 0.029646 0.068262 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.600693D+06 5.778652 13.305839 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004081137 0.014423126 0.008445541 2 1 0.000010793 -0.000012049 0.000011589 3 6 -0.000032713 0.000006375 0.000012473 4 1 0.000013375 -0.000005891 0.000021784 5 6 0.000031835 -0.000012599 -0.000011727 6 1 -0.000010408 0.000004326 0.000001486 7 6 -0.002721189 0.017302659 0.000809439 8 1 -0.000011378 0.000007118 -0.000008108 9 6 0.000001729 0.000006430 0.000024066 10 1 0.000010443 -0.000000727 -0.000011542 11 1 0.000010202 -0.000003866 -0.000013520 12 6 -0.000022260 0.000028875 0.000022515 13 1 0.000018359 -0.000009207 -0.000007257 14 1 -0.000003206 -0.000019686 -0.000012419 15 6 -0.000038923 -0.000125046 0.000084491 16 6 0.002748719 -0.017280201 -0.000793489 17 6 -0.004113936 -0.014437017 -0.008448782 18 1 0.000006772 0.000021088 -0.000025623 19 1 -0.000008789 0.000000980 -0.000003363 20 1 0.000011765 0.000005074 -0.000014276 21 1 0.000034178 0.000034696 0.000001851 22 8 -0.000020194 0.000068266 -0.000032720 23 8 0.000003688 -0.000002725 -0.000052410 ------------------------------------------------------------------- Cartesian Forces: Max 0.017302659 RMS 0.004182470 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017503595 RMS 0.002056887 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 --- 0.00115 0.00221 0.00374 0.00448 0.01266 Eigenvalues --- 0.01364 0.01515 0.01812 0.02132 0.02591 Eigenvalues --- 0.02629 0.02784 0.02958 0.03306 0.03491 Eigenvalues --- 0.03825 0.03874 0.04269 0.04465 0.04925 Eigenvalues --- 0.05900 0.07250 0.07402 0.07613 0.07732 Eigenvalues --- 0.07914 0.08071 0.09613 0.10095 0.10326 Eigenvalues --- 0.10559 0.12999 0.15178 0.15258 0.16081 Eigenvalues --- 0.16746 0.18197 0.21787 0.23290 0.24498 Eigenvalues --- 0.24923 0.24953 0.25241 0.25276 0.26418 Eigenvalues --- 0.26742 0.27335 0.27699 0.28242 0.30509 Eigenvalues --- 0.31025 0.33128 0.33815 0.35583 0.36320 Eigenvalues --- 0.39686 0.41517 0.45960 0.58280 0.58580 Eigenvalues --- 0.674991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 63.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029170 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00002 0.00000 0.00009 0.00009 2.05950 R2 2.58833 -0.00021 0.00000 0.00003 0.00003 2.58836 R3 2.85151 -0.00002 0.00000 -0.00007 -0.00007 2.85144 R4 4.15740 0.01559 0.00000 0.00000 0.00000 4.15740 R5 2.05266 -0.00036 0.00000 0.00003 0.00003 2.05270 R6 2.70101 -0.00003 0.00000 -0.00004 -0.00004 2.70096 R7 5.27197 0.00000 0.00000 0.00008 0.00008 5.27204 R8 5.83521 0.00170 0.00000 -0.00030 -0.00030 5.83491 R9 2.05251 0.00001 0.00000 0.00005 0.00005 2.05256 R10 2.58906 0.00002 0.00000 0.00001 0.00000 2.58906 R11 2.05972 0.00001 0.00000 0.00006 0.00006 2.05978 R12 2.85193 0.00004 0.00000 0.00002 0.00002 2.85194 R13 4.13929 0.01750 0.00000 0.00000 0.00000 4.13929 R14 2.08965 0.00001 0.00000 0.00008 0.00008 2.08973 R15 2.10115 0.00000 0.00000 -0.00002 -0.00002 2.10113 R16 2.91374 0.00001 0.00000 -0.00006 -0.00006 2.91368 R17 2.08969 0.00002 0.00000 0.00011 0.00011 2.08980 R18 2.10123 -0.00002 0.00000 -0.00009 -0.00009 2.10114 R19 2.07350 -0.00002 0.00000 -0.00016 -0.00016 2.07334 R20 2.07440 -0.00020 0.00000 0.00003 0.00003 2.07443 R21 2.74807 -0.00010 0.00000 -0.00001 -0.00001 2.74806 R22 2.74737 0.00002 0.00000 0.00025 0.00025 2.74762 R23 2.60668 -0.00004 0.00000 0.00003 0.00003 2.60671 R24 2.02503 0.00000 0.00000 0.00002 0.00002 2.02505 R25 2.66767 -0.00012 0.00000 0.00002 0.00002 2.66768 R26 2.02449 0.00001 0.00000 0.00004 0.00004 2.02453 R27 2.66670 -0.00023 0.00000 -0.00013 -0.00013 2.66656 A1 2.10610 0.00006 0.00000 -0.00007 -0.00007 2.10603 A2 2.01207 0.00000 0.00000 -0.00003 -0.00003 2.01204 A3 2.11365 -0.00006 0.00000 0.00010 0.00010 2.11375 A4 2.12069 -0.00050 0.00000 -0.00011 -0.00011 2.12058 A5 2.06610 0.00024 0.00000 -0.00018 -0.00018 2.06591 A6 2.07778 0.00036 0.00000 0.00030 0.00030 2.07808 A7 1.52382 0.00221 0.00000 -0.00025 -0.00025 1.52357 A8 1.23265 0.00254 0.00000 -0.00002 -0.00002 1.23263 A9 0.71783 -0.00028 0.00000 -0.00009 -0.00009 0.71774 A10 2.07836 0.00005 0.00000 0.00001 0.00001 2.07837 A11 2.06533 -0.00011 0.00000 0.00008 0.00008 2.06541 A12 2.12067 0.00006 0.00000 -0.00006 -0.00006 2.12061 A13 2.10556 0.00003 0.00000 -0.00009 -0.00009 2.10546 A14 2.11239 -0.00004 0.00000 0.00012 0.00012 2.11252 A15 2.01196 0.00000 0.00000 -0.00004 -0.00004 2.01192 A16 1.94075 0.00002 0.00000 0.00002 0.00002 1.94077 A17 1.87248 -0.00003 0.00000 0.00018 0.00018 1.87265 A18 1.97559 0.00004 0.00000 -0.00006 -0.00006 1.97553 A19 1.83731 0.00000 0.00000 -0.00020 -0.00020 1.83711 A20 1.92633 0.00001 0.00000 -0.00004 -0.00004 1.92629 A21 1.90506 -0.00004 0.00000 0.00009 0.00009 1.90514 A22 1.97565 0.00001 0.00000 -0.00001 -0.00001 1.97563 A23 1.94054 -0.00003 0.00000 -0.00001 -0.00001 1.94053 A24 1.87279 0.00003 0.00000 0.00009 0.00009 1.87289 A25 1.92631 0.00006 0.00000 -0.00002 -0.00002 1.92630 A26 1.90507 -0.00007 0.00000 0.00006 0.00006 1.90513 A27 1.83714 0.00000 0.00000 -0.00011 -0.00011 1.83703 A28 2.03032 -0.00017 0.00000 0.00062 0.00062 2.03094 A29 1.88746 0.00012 0.00000 0.00029 0.00029 1.88775 A30 1.88797 -0.00024 0.00000 -0.00023 -0.00023 1.88773 A31 1.89619 -0.00029 0.00000 -0.00044 -0.00044 1.89575 A32 1.89635 0.00050 0.00000 -0.00014 -0.00014 1.89621 A33 1.85830 0.00009 0.00000 -0.00015 -0.00015 1.85814 A34 2.33654 0.00006 0.00000 0.00012 0.00012 2.33666 A35 1.91381 -0.00007 0.00000 -0.00004 -0.00004 1.91377 A36 1.95111 0.00000 0.00000 -0.00018 -0.00018 1.95093 A37 2.33897 -0.00002 0.00000 -0.00021 -0.00021 2.33876 A38 1.91448 0.00017 0.00000 0.00002 0.00002 1.91450 A39 1.95167 -0.00007 0.00000 0.00023 0.00023 1.95189 A40 1.99352 0.00078 0.00000 0.00045 0.00045 1.99397 A41 1.55422 -0.00017 0.00000 0.00043 0.00043 1.55465 A42 1.52965 0.00107 0.00000 0.00015 0.00015 1.52980 A43 1.86509 -0.00010 0.00000 0.00014 0.00014 1.86523 A44 1.86519 -0.00005 0.00000 0.00002 0.00002 1.86521 D1 -0.00570 0.00037 0.00000 0.00017 0.00017 -0.00553 D2 -2.93912 -0.00022 0.00000 0.00007 0.00007 -2.93905 D3 -2.79254 0.00035 0.00000 0.00017 0.00017 -2.79237 D4 0.55722 -0.00024 0.00000 0.00007 0.00007 0.55729 D5 2.94874 0.00010 0.00000 -0.00045 -0.00045 2.94829 D6 0.76875 0.00003 0.00000 -0.00041 -0.00041 0.76834 D7 -1.23153 0.00003 0.00000 -0.00032 -0.00032 -1.23186 D8 -0.52960 0.00013 0.00000 -0.00046 -0.00046 -0.53005 D9 -2.70959 0.00006 0.00000 -0.00042 -0.00042 -2.71001 D10 1.57331 0.00007 0.00000 -0.00033 -0.00033 1.57298 D11 -1.87032 -0.00088 0.00000 -0.00004 -0.00004 -1.87036 D12 -1.19867 -0.00138 0.00000 -0.00003 -0.00003 -1.19870 D13 1.06175 -0.00030 0.00000 0.00000 0.00000 1.06175 D14 1.73340 -0.00080 0.00000 0.00001 0.00001 1.73341 D15 2.93906 0.00020 0.00000 0.00024 0.00024 2.93929 D16 0.00147 0.00022 0.00000 0.00009 0.00009 0.00156 D17 0.00041 -0.00027 0.00000 0.00019 0.00019 0.00060 D18 -2.93718 -0.00025 0.00000 0.00004 0.00004 -2.93714 D19 0.77387 0.00109 0.00000 0.00058 0.00058 0.77445 D20 -0.32896 -0.00006 0.00000 0.00035 0.00035 -0.32861 D21 -1.67964 -0.00065 0.00000 0.00004 0.00004 -1.67960 D22 0.18647 -0.00078 0.00000 0.00016 0.00016 0.18663 D23 0.22430 -0.00005 0.00000 -0.00028 -0.00028 0.22402 D24 2.09041 -0.00018 0.00000 -0.00016 -0.00016 2.09025 D25 2.94146 -0.00005 0.00000 0.00020 0.00020 2.94167 D26 -0.56122 -0.00007 0.00000 0.00015 0.00015 -0.56107 D27 0.00906 -0.00003 0.00000 0.00004 0.00004 0.00910 D28 2.78956 -0.00004 0.00000 -0.00001 -0.00001 2.78954 D29 2.71608 0.00000 0.00000 -0.00059 -0.00059 2.71549 D30 -1.56669 -0.00001 0.00000 -0.00071 -0.00071 -1.56740 D31 0.53594 -0.00006 0.00000 -0.00052 -0.00052 0.53543 D32 -0.76835 -0.00001 0.00000 -0.00065 -0.00065 -0.76900 D33 1.23207 -0.00002 0.00000 -0.00078 -0.00078 1.23129 D34 -2.94848 -0.00007 0.00000 -0.00058 -0.00058 -2.94906 D35 -0.00352 0.00005 0.00000 0.00058 0.00058 -0.00293 D36 2.18415 0.00006 0.00000 0.00055 0.00055 2.18470 D37 -2.08799 0.00006 0.00000 0.00044 0.00044 -2.08755 D38 -2.19143 -0.00001 0.00000 0.00062 0.00062 -2.19081 D39 -0.00376 0.00000 0.00000 0.00059 0.00059 -0.00317 D40 2.00729 0.00000 0.00000 0.00048 0.00048 2.00776 D41 2.08050 0.00001 0.00000 0.00083 0.00083 2.08133 D42 -2.01502 0.00002 0.00000 0.00080 0.00080 -2.01422 D43 -0.00397 0.00001 0.00000 0.00069 0.00069 -0.00328 D44 2.63002 -0.00013 0.00000 -0.00025 -0.00025 2.62976 D45 0.49632 0.00005 0.00000 -0.00072 -0.00072 0.49560 D46 -1.51868 -0.00017 0.00000 -0.00023 -0.00023 -1.51891 D47 -2.62147 0.00055 0.00000 -0.00004 -0.00004 -2.62152 D48 2.13895 -0.00052 0.00000 -0.00033 -0.00033 2.13863 D49 -0.40325 0.00023 0.00000 0.00063 0.00063 -0.40262 D50 -1.92601 -0.00084 0.00000 0.00035 0.00035 -1.92566 D51 1.63628 0.00072 0.00000 0.00016 0.00016 1.63644 D52 0.11351 -0.00035 0.00000 -0.00012 -0.00012 0.11340 D53 -2.13970 0.00019 0.00000 -0.00033 -0.00033 -2.14002 D54 1.92483 0.00022 0.00000 -0.00085 -0.00085 1.92398 D55 -0.11460 0.00026 0.00000 -0.00018 -0.00018 -0.11478 D56 0.00829 0.00008 0.00000 0.00002 0.00002 0.00831 D57 -2.67038 -0.00013 0.00000 -0.00017 -0.00017 -2.67055 D58 2.67682 0.00006 0.00000 -0.00034 -0.00034 2.67648 D59 -0.00185 -0.00015 0.00000 -0.00053 -0.00053 -0.00238 D60 0.07388 -0.00008 0.00000 0.00044 0.00044 0.07432 D61 2.85393 -0.00007 0.00000 0.00024 0.00024 2.85418 D62 -1.61190 0.00016 0.00000 -0.00010 -0.00010 -1.61200 D63 -0.07093 0.00031 0.00000 0.00038 0.00038 -0.07054 D64 1.88294 0.00000 0.00000 -0.00013 -0.00013 1.88281 D65 -2.85927 0.00016 0.00000 0.00035 0.00035 -2.85891 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001433 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-1.089348D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3697 -DE/DX = -0.0002 ! ! R3 R(1,12) 1.509 -DE/DX = 0.0 ! ! R4 R(1,17) 2.2 -DE/DX = 0.0156 ! ! R5 R(3,4) 1.0862 -DE/DX = -0.0004 ! ! R6 R(3,5) 1.4293 -DE/DX = 0.0 ! ! R7 R(4,21) 2.7898 -DE/DX = 0.0 ! ! R8 R(4,22) 3.0879 -DE/DX = 0.0017 ! ! R9 R(5,6) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,7) 1.3701 -DE/DX = 0.0 ! ! R11 R(7,8) 1.09 -DE/DX = 0.0 ! ! R12 R(7,9) 1.5092 -DE/DX = 0.0 ! ! R13 R(7,16) 2.1904 -DE/DX = 0.0175 ! ! R14 R(9,10) 1.1058 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1119 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5419 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1058 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0972 -DE/DX = 0.0 ! ! R20 R(15,21) 1.0977 -DE/DX = -0.0002 ! ! R21 R(15,22) 1.4542 -DE/DX = -0.0001 ! ! R22 R(15,23) 1.4538 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3794 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0716 -DE/DX = 0.0 ! ! R25 R(16,23) 1.4117 -DE/DX = -0.0001 ! ! R26 R(17,20) 1.0713 -DE/DX = 0.0 ! ! R27 R(17,22) 1.4112 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 120.6707 -DE/DX = 0.0001 ! ! A2 A(2,1,12) 115.2833 -DE/DX = 0.0 ! ! A3 A(3,1,12) 121.1033 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 121.5065 -DE/DX = -0.0005 ! ! A5 A(1,3,5) 118.3785 -DE/DX = 0.0002 ! ! A6 A(4,3,5) 119.048 -DE/DX = 0.0004 ! ! A7 A(3,4,21) 87.3083 -DE/DX = 0.0022 ! ! A8 A(3,4,22) 70.6256 -DE/DX = 0.0025 ! ! A9 A(21,4,22) 41.1287 -DE/DX = -0.0003 ! ! A10 A(3,5,6) 119.0813 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.3349 -DE/DX = -0.0001 ! ! A12 A(6,5,7) 121.5055 -DE/DX = 0.0001 ! ! A13 A(5,7,8) 120.6395 -DE/DX = 0.0 ! ! A14 A(5,7,9) 121.0313 -DE/DX = 0.0 ! ! A15 A(8,7,9) 115.2768 -DE/DX = 0.0 ! ! A16 A(7,9,10) 111.1965 -DE/DX = 0.0 ! ! A17 A(7,9,11) 107.285 -DE/DX = 0.0 ! ! A18 A(7,9,12) 113.1927 -DE/DX = 0.0 ! ! A19 A(10,9,11) 105.2702 -DE/DX = 0.0 ! ! A20 A(10,9,12) 110.3705 -DE/DX = 0.0 ! ! A21 A(11,9,12) 109.1517 -DE/DX = 0.0 ! ! A22 A(1,12,9) 113.1962 -DE/DX = 0.0 ! ! A23 A(1,12,13) 111.1847 -DE/DX = 0.0 ! ! A24 A(1,12,14) 107.3032 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.3695 -DE/DX = 0.0001 ! ! A26 A(9,12,14) 109.1526 -DE/DX = -0.0001 ! ! A27 A(13,12,14) 105.2603 -DE/DX = 0.0 ! ! A28 A(18,15,21) 116.3286 -DE/DX = -0.0002 ! ! A29 A(18,15,22) 108.1436 -DE/DX = 0.0001 ! ! A30 A(18,15,23) 108.1725 -DE/DX = -0.0002 ! ! A31 A(21,15,22) 108.6439 -DE/DX = -0.0003 ! ! A32 A(21,15,23) 108.6527 -DE/DX = 0.0005 ! ! A33 A(22,15,23) 106.4725 -DE/DX = 0.0001 ! ! A34 A(17,16,19) 133.874 -DE/DX = 0.0001 ! ! A35 A(17,16,23) 109.6532 -DE/DX = -0.0001 ! ! A36 A(19,16,23) 111.7906 -DE/DX = 0.0 ! ! A37 A(16,17,20) 134.0133 -DE/DX = 0.0 ! ! A38 A(16,17,22) 109.6915 -DE/DX = 0.0002 ! ! A39 A(20,17,22) 111.8223 -DE/DX = -0.0001 ! ! A40 A(4,21,15) 114.2205 -DE/DX = 0.0008 ! ! A41 A(4,22,15) 89.0501 -DE/DX = -0.0002 ! ! A42 A(4,22,17) 87.6424 -DE/DX = 0.0011 ! ! A43 A(15,22,17) 106.862 -DE/DX = -0.0001 ! ! A44 A(15,23,16) 106.8675 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.3264 -DE/DX = 0.0004 ! ! D2 D(2,1,3,5) -168.3994 -DE/DX = -0.0002 ! ! D3 D(12,1,3,4) -160.0006 -DE/DX = 0.0003 ! ! D4 D(12,1,3,5) 31.9265 -DE/DX = -0.0002 ! ! D5 D(2,1,12,9) 168.9506 -DE/DX = 0.0001 ! ! D6 D(2,1,12,13) 44.046 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) -70.5616 -DE/DX = 0.0 ! ! D8 D(3,1,12,9) -30.3436 -DE/DX = 0.0001 ! ! D9 D(3,1,12,13) -155.2483 -DE/DX = 0.0001 ! ! D10 D(3,1,12,14) 90.1442 -DE/DX = 0.0001 ! ! D11 D(1,3,4,21) -107.1615 -DE/DX = -0.0009 ! ! D12 D(1,3,4,22) -68.679 -DE/DX = -0.0014 ! ! D13 D(5,3,4,21) 60.8338 -DE/DX = -0.0003 ! ! D14 D(5,3,4,22) 99.3163 -DE/DX = -0.0008 ! ! D15 D(1,3,5,6) 168.3955 -DE/DX = 0.0002 ! ! D16 D(1,3,5,7) 0.0841 -DE/DX = 0.0002 ! ! D17 D(4,3,5,6) 0.0232 -DE/DX = -0.0003 ! ! D18 D(4,3,5,7) -168.2882 -DE/DX = -0.0002 ! ! D19 D(3,4,21,15) 44.3396 -DE/DX = 0.0011 ! ! D20 D(22,4,21,15) -18.848 -DE/DX = -0.0001 ! ! D21 D(3,4,22,15) -96.2361 -DE/DX = -0.0006 ! ! D22 D(3,4,22,17) 10.6839 -DE/DX = -0.0008 ! ! D23 D(21,4,22,15) 12.8516 -DE/DX = -0.0001 ! ! D24 D(21,4,22,17) 119.7716 -DE/DX = -0.0002 ! ! D25 D(3,5,7,8) 168.5335 -DE/DX = -0.0001 ! ! D26 D(3,5,7,9) -32.1556 -DE/DX = -0.0001 ! ! D27 D(6,5,7,8) 0.519 -DE/DX = 0.0 ! ! D28 D(6,5,7,9) 159.8298 -DE/DX = 0.0 ! ! D29 D(5,7,9,10) 155.6201 -DE/DX = 0.0 ! ! D30 D(5,7,9,11) -89.7648 -DE/DX = 0.0 ! ! D31 D(5,7,9,12) 30.7073 -DE/DX = -0.0001 ! ! D32 D(8,7,9,10) -44.023 -DE/DX = 0.0 ! ! D33 D(8,7,9,11) 70.5921 -DE/DX = 0.0 ! ! D34 D(8,7,9,12) -168.9357 -DE/DX = -0.0001 ! ! D35 D(7,9,12,1) -0.2016 -DE/DX = 0.0001 ! ! D36 D(7,9,12,13) 125.1427 -DE/DX = 0.0001 ! ! D37 D(7,9,12,14) -119.6328 -DE/DX = 0.0001 ! ! D38 D(10,9,12,1) -125.5598 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -0.2155 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 115.009 -DE/DX = 0.0 ! ! D41 D(11,9,12,1) 119.2037 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -115.452 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -0.2275 -DE/DX = 0.0 ! ! D44 D(18,15,21,4) 150.6889 -DE/DX = -0.0001 ! ! D45 D(22,15,21,4) 28.4371 -DE/DX = 0.0001 ! ! D46 D(23,15,21,4) -87.0139 -DE/DX = -0.0002 ! ! D47 D(18,15,22,4) -150.1992 -DE/DX = 0.0005 ! ! D48 D(18,15,22,17) 122.5529 -DE/DX = -0.0005 ! ! D49 D(21,15,22,4) -23.1046 -DE/DX = 0.0002 ! ! D50 D(21,15,22,17) -110.3525 -DE/DX = -0.0008 ! ! D51 D(23,15,22,4) 93.7518 -DE/DX = 0.0007 ! ! D52 D(23,15,22,17) 6.5039 -DE/DX = -0.0004 ! ! D53 D(18,15,23,16) -122.5955 -DE/DX = 0.0002 ! ! D54 D(21,15,23,16) 110.2846 -DE/DX = 0.0002 ! ! D55 D(22,15,23,16) -6.5659 -DE/DX = 0.0003 ! ! D56 D(19,16,17,20) 0.4749 -DE/DX = 0.0001 ! ! D57 D(19,16,17,22) -153.0017 -DE/DX = -0.0001 ! ! D58 D(23,16,17,20) 153.3703 -DE/DX = 0.0001 ! ! D59 D(23,16,17,22) -0.1063 -DE/DX = -0.0001 ! ! D60 D(17,16,23,15) 4.2329 -DE/DX = -0.0001 ! ! D61 D(19,16,23,15) 163.5184 -DE/DX = -0.0001 ! ! D62 D(16,17,22,4) -92.3552 -DE/DX = 0.0002 ! ! D63 D(16,17,22,15) -4.0637 -DE/DX = 0.0003 ! ! D64 D(20,17,22,4) 107.8846 -DE/DX = 0.0 ! ! D65 D(20,17,22,15) -163.824 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C9H12O2|SB6014|02-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||EX 2_reactantsPM6||0,1|C,-0.6741447155,1.8078631076,1.0858912175|H,-0.001 3897543,1.3596429135,1.8167408691|C,-1.9587850301,2.1370571415,1.42848 55092|H,-2.3432646166,1.957852412,2.4284561436|C,-2.8725088398,2.48347 20715,0.3853966787|H,-3.9312999978,2.5604348138,0.6150445003|C,-2.4196 166003,2.4678437752,-0.9075586921|H,-3.1175435974,2.5413565027,-1.7415 242499|C,-0.9867691751,2.8111522805,-1.2342038085|H,-0.6734295704,2.35 16311042,-2.1899449064|H,-0.9413398946,3.9084178069,-1.4080609824|C,-0 .0009169967,2.4359390584,-0.1096098033|H,0.8025090908,1.7859139794,-0. 5030659675|H,0.5140098938,3.3551136275,0.2458367431|C,-3.2863822986,-0 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 16:09:24 2017.