Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11800. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO p roduct\exo product pm6 opt ex 2 jjr 115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=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; -------------------------------- exo product pm6 opt ex 2 jjr 115 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.97248 -0.24771 0. C -2.44624 -0.24771 0. C -3.31675 2.16042 0. C -4.49022 1.18454 0.00078 C -1.94775 0.4842 -1.24306 H -2.29824 -0.05525 -2.15965 C -2.46611 1.91621 -1.24345 H -3.08142 2.10554 -2.15972 H -3.69784 3.21468 0.00003 H -2.06517 -1.30196 0. C -2.46482 1.91668 1.24265 H -1.60843 2.63809 1.2555 H -3.07878 2.10744 2.15952 C -1.94763 0.48424 1.24298 H -0.82792 0.47629 1.25689 H -2.29895 -0.0546 2.15961 O -1.37331 2.83835 -1.26218 O -0.51788 0.4753 -1.26016 C 0.00105 1.92757 -1.60864 H 0.81815 2.20698 -0.97682 H 0.26438 2.00509 -2.64283 H -4.58716 -1.12353 -0.00048 H -5.52284 1.46488 0.00174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,22) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.5262 estimate D2E/DX2 ! ! R5 R(2,10) 1.121 estimate D2E/DX2 ! ! R6 R(2,14) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,7) 1.5262 estimate D2E/DX2 ! ! R9 R(3,9) 1.121 estimate D2E/DX2 ! ! R10 R(3,11) 1.5262 estimate D2E/DX2 ! ! R11 R(4,23) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.1198 estimate D2E/DX2 ! ! R13 R(5,7) 1.5229 estimate D2E/DX2 ! ! R14 R(5,18) 1.43 estimate D2E/DX2 ! ! R15 R(7,8) 1.1198 estimate D2E/DX2 ! ! R16 R(7,17) 1.43 estimate D2E/DX2 ! ! R17 R(11,12) 1.1198 estimate D2E/DX2 ! ! R18 R(11,13) 1.1198 estimate D2E/DX2 ! ! R19 R(11,14) 1.523 estimate D2E/DX2 ! ! R20 R(14,15) 1.1198 estimate D2E/DX2 ! ! R21 R(14,16) 1.1198 estimate D2E/DX2 ! ! R22 R(17,19) 1.6848 estimate D2E/DX2 ! ! R23 R(18,19) 1.5811 estimate D2E/DX2 ! ! R24 R(19,20) 1.07 estimate D2E/DX2 ! ! R25 R(19,21) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,22) 125.0628 estimate D2E/DX2 ! ! A3 A(4,1,22) 125.0628 estimate D2E/DX2 ! ! A4 A(1,2,5) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,10) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,14) 109.0686 estimate D2E/DX2 ! ! A7 A(5,2,10) 109.8745 estimate D2E/DX2 ! ! A8 A(5,2,14) 109.0639 estimate D2E/DX2 ! ! A9 A(10,2,14) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,7) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,9) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,11) 109.0651 estimate D2E/DX2 ! ! A13 A(7,3,9) 109.8752 estimate D2E/DX2 ! ! A14 A(7,3,11) 109.0672 estimate D2E/DX2 ! ! A15 A(9,3,11) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,23) 125.0632 estimate D2E/DX2 ! ! A18 A(3,4,23) 125.0632 estimate D2E/DX2 ! ! A19 A(2,5,6) 109.4757 estimate D2E/DX2 ! ! A20 A(2,5,7) 109.8738 estimate D2E/DX2 ! ! A21 A(2,5,18) 109.4716 estimate D2E/DX2 ! ! A22 A(6,5,7) 110.2569 estimate D2E/DX2 ! ! A23 A(6,5,18) 107.4686 estimate D2E/DX2 ! ! A24 A(7,5,18) 110.2543 estimate D2E/DX2 ! ! A25 A(3,7,5) 109.8742 estimate D2E/DX2 ! ! A26 A(3,7,8) 109.4711 estimate D2E/DX2 ! ! A27 A(3,7,17) 109.4759 estimate D2E/DX2 ! ! A28 A(5,7,8) 110.2551 estimate D2E/DX2 ! ! A29 A(5,7,17) 110.2576 estimate D2E/DX2 ! ! A30 A(8,7,17) 107.4672 estimate D2E/DX2 ! ! A31 A(3,11,12) 109.4719 estimate D2E/DX2 ! ! A32 A(3,11,13) 109.4747 estimate D2E/DX2 ! ! A33 A(3,11,14) 109.8738 estimate D2E/DX2 ! ! A34 A(12,11,13) 107.4666 estimate D2E/DX2 ! ! A35 A(12,11,14) 110.2564 estimate D2E/DX2 ! ! A36 A(13,11,14) 110.2576 estimate D2E/DX2 ! ! A37 A(2,14,11) 109.8743 estimate D2E/DX2 ! ! A38 A(2,14,15) 109.4741 estimate D2E/DX2 ! ! A39 A(2,14,16) 109.4742 estimate D2E/DX2 ! ! A40 A(11,14,15) 110.2578 estimate D2E/DX2 ! ! A41 A(11,14,16) 110.2562 estimate D2E/DX2 ! ! A42 A(15,14,16) 107.4643 estimate D2E/DX2 ! ! A43 A(7,17,19) 106.1105 estimate D2E/DX2 ! ! A44 A(5,18,19) 108.9717 estimate D2E/DX2 ! ! A45 A(17,19,18) 100.5729 estimate D2E/DX2 ! ! A46 A(17,19,20) 111.1216 estimate D2E/DX2 ! ! A47 A(17,19,21) 111.1216 estimate D2E/DX2 ! ! A48 A(18,19,20) 111.1216 estimate D2E/DX2 ! ! A49 A(18,19,21) 111.1216 estimate D2E/DX2 ! ! A50 A(20,19,21) 111.3383 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,14) 59.4764 estimate D2E/DX2 ! ! D4 D(22,1,2,5) 120.458 estimate D2E/DX2 ! ! D5 D(22,1,2,10) -0.0314 estimate D2E/DX2 ! ! D6 D(22,1,2,14) -120.5236 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,23) -179.9476 estimate D2E/DX2 ! ! D9 D(22,1,4,3) -179.9476 estimate D2E/DX2 ! ! D10 D(22,1,4,23) 0.0524 estimate D2E/DX2 ! ! D11 D(1,2,5,6) -61.7407 estimate D2E/DX2 ! ! D12 D(1,2,5,7) 59.4798 estimate D2E/DX2 ! ! D13 D(1,2,5,18) -179.3055 estimate D2E/DX2 ! ! D14 D(10,2,5,6) 58.7478 estimate D2E/DX2 ! ! D15 D(10,2,5,7) 179.9683 estimate D2E/DX2 ! ! D16 D(10,2,5,18) -58.817 estimate D2E/DX2 ! ! D17 D(14,2,5,6) 179.2379 estimate D2E/DX2 ! ! D18 D(14,2,5,7) -59.5415 estimate D2E/DX2 ! ! D19 D(14,2,5,18) 61.6732 estimate D2E/DX2 ! ! D20 D(1,2,14,11) -59.5342 estimate D2E/DX2 ! ! D21 D(1,2,14,15) 179.245 estimate D2E/DX2 ! ! D22 D(1,2,14,16) 61.6849 estimate D2E/DX2 ! ! D23 D(5,2,14,11) 59.4841 estimate D2E/DX2 ! ! D24 D(5,2,14,15) -61.7367 estimate D2E/DX2 ! ! D25 D(5,2,14,16) -179.2968 estimate D2E/DX2 ! ! D26 D(10,2,14,11) 179.9743 estimate D2E/DX2 ! ! D27 D(10,2,14,15) 58.7535 estimate D2E/DX2 ! ! D28 D(10,2,14,16) -58.8066 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 59.4794 estimate D2E/DX2 ! ! D30 D(7,3,4,23) -120.5206 estimate D2E/DX2 ! ! D31 D(9,3,4,1) 179.9705 estimate D2E/DX2 ! ! D32 D(9,3,4,23) -0.0295 estimate D2E/DX2 ! ! D33 D(11,3,4,1) -59.5413 estimate D2E/DX2 ! ! D34 D(11,3,4,23) 120.4587 estimate D2E/DX2 ! ! D35 D(4,3,7,5) -59.5417 estimate D2E/DX2 ! ! D36 D(4,3,7,8) 61.6739 estimate D2E/DX2 ! ! D37 D(4,3,7,17) 179.2366 estimate D2E/DX2 ! ! D38 D(9,3,7,5) 179.9679 estimate D2E/DX2 ! ! D39 D(9,3,7,8) -58.8166 estimate D2E/DX2 ! ! D40 D(9,3,7,17) 58.7461 estimate D2E/DX2 ! ! D41 D(11,3,7,5) 59.4778 estimate D2E/DX2 ! ! D42 D(11,3,7,8) -179.3067 estimate D2E/DX2 ! ! D43 D(11,3,7,17) -61.744 estimate D2E/DX2 ! ! D44 D(4,3,11,12) -179.299 estimate D2E/DX2 ! ! D45 D(4,3,11,13) -61.737 estimate D2E/DX2 ! ! D46 D(4,3,11,14) 59.4837 estimate D2E/DX2 ! ! D47 D(7,3,11,12) 61.6822 estimate D2E/DX2 ! ! D48 D(7,3,11,13) 179.2441 estimate D2E/DX2 ! ! D49 D(7,3,11,14) -59.5352 estimate D2E/DX2 ! ! D50 D(9,3,11,12) -58.8097 estimate D2E/DX2 ! ! D51 D(9,3,11,13) 58.7523 estimate D2E/DX2 ! ! D52 D(9,3,11,14) 179.973 estimate D2E/DX2 ! ! D53 D(2,5,7,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,5,7,8) -120.692 estimate D2E/DX2 ! ! D55 D(2,5,7,17) 120.8031 estimate D2E/DX2 ! ! D56 D(6,5,7,3) 120.8021 estimate D2E/DX2 ! ! D57 D(6,5,7,8) 0.0584 estimate D2E/DX2 ! ! D58 D(6,5,7,17) -118.4465 estimate D2E/DX2 ! ! D59 D(18,5,7,3) -120.6921 estimate D2E/DX2 ! ! D60 D(18,5,7,8) 118.5642 estimate D2E/DX2 ! ! D61 D(18,5,7,17) 0.0593 estimate D2E/DX2 ! ! D62 D(2,5,18,19) -133.9529 estimate D2E/DX2 ! ! D63 D(6,5,18,19) 107.2314 estimate D2E/DX2 ! ! D64 D(7,5,18,19) -12.9686 estimate D2E/DX2 ! ! D65 D(3,7,17,19) 132.8669 estimate D2E/DX2 ! ! D66 D(5,7,17,19) 11.8773 estimate D2E/DX2 ! ! D67 D(8,7,17,19) -108.3214 estimate D2E/DX2 ! ! D68 D(3,11,14,2) 0.0447 estimate D2E/DX2 ! ! D69 D(3,11,14,15) 120.794 estimate D2E/DX2 ! ! D70 D(3,11,14,16) -120.7038 estimate D2E/DX2 ! ! D71 D(12,11,14,2) -120.7007 estimate D2E/DX2 ! ! D72 D(12,11,14,15) 0.0487 estimate D2E/DX2 ! ! D73 D(12,11,14,16) 118.5509 estimate D2E/DX2 ! ! D74 D(13,11,14,2) 120.7943 estimate D2E/DX2 ! ! D75 D(13,11,14,15) -118.4563 estimate D2E/DX2 ! ! D76 D(13,11,14,16) 0.0458 estimate D2E/DX2 ! ! D77 D(7,17,19,18) -18.2453 estimate D2E/DX2 ! ! D78 D(7,17,19,20) -135.9606 estimate D2E/DX2 ! ! D79 D(7,17,19,21) 99.47 estimate D2E/DX2 ! ! D80 D(5,18,19,17) 18.582 estimate D2E/DX2 ! ! D81 D(5,18,19,20) 136.2973 estimate D2E/DX2 ! ! D82 D(5,18,19,21) -99.1333 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 -3.972477 -0.247706 0.000000 2 6 0 -2.446244 -0.247706 0.000000 3 6 0 -3.316750 2.160425 0.000000 4 6 0 -4.490215 1.184536 0.000781 5 6 0 -1.947747 0.484199 -1.243064 6 1 0 -2.298244 -0.055254 -2.159651 7 6 0 -2.466111 1.916212 -1.243446 8 1 0 -3.081415 2.105538 -2.159718 9 1 0 -3.697838 3.214680 0.000032 10 1 0 -2.065168 -1.301957 0.000002 11 6 0 -2.464819 1.916681 1.242648 12 1 0 -1.608426 2.638094 1.255504 13 1 0 -3.078781 2.107441 2.159518 14 6 0 -1.947628 0.484239 1.242975 15 1 0 -0.827918 0.476288 1.256890 16 1 0 -2.298951 -0.054599 2.159612 17 8 0 -1.373310 2.838348 -1.262177 18 8 0 -0.517877 0.475298 -1.260158 19 6 0 0.001055 1.927569 -1.608638 20 1 0 0.818147 2.206982 -0.976823 21 1 0 0.264375 2.005091 -2.642830 22 1 0 -4.587165 -1.123525 -0.000478 23 1 0 -5.522837 1.464877 0.001735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 C 2.486046 1.526235 2.495819 2.915779 0.000000 6 H 2.739377 2.173254 3.257404 3.318024 1.119817 7 C 2.915105 2.495815 1.526232 2.486051 1.522945 8 H 3.316041 3.256621 2.173195 2.738744 2.180412 9 H 3.473261 3.681658 1.121018 2.179300 3.473274 10 H 2.179283 1.121010 3.681650 3.473255 2.179301 11 C 2.915781 2.495815 1.526228 2.486061 2.915156 12 H 3.936098 3.256696 2.173207 3.462928 3.316209 13 H 3.317970 3.257351 2.173236 2.739351 3.935952 14 C 2.486110 1.526220 2.495813 2.915169 2.486039 15 H 3.462974 2.173228 3.257357 3.935968 2.739316 16 H 2.738960 2.173226 3.256712 3.316270 3.462925 17 O 4.227587 3.502572 2.414462 3.747700 2.423296 18 O 3.747665 2.414401 3.501620 4.227583 1.430000 19 C 4.807130 3.648124 3.694559 4.828440 2.452507 20 H 5.470809 4.199515 4.248967 5.493615 3.269409 21 H 5.478190 4.405349 4.453441 5.501647 3.027531 22 H 1.070000 2.313137 3.521119 2.310096 3.330964 23 H 2.310100 3.521132 2.313138 1.070000 3.910565 6 7 8 9 10 6 H 0.000000 7 C 2.180433 0.000000 8 H 2.298343 1.119820 0.000000 9 H 4.161197 2.179314 2.504934 0.000000 10 H 2.504535 3.473259 4.160309 4.802668 0.000000 11 C 3.935977 2.486094 3.462940 2.179273 3.473258 12 H 4.403777 2.738884 3.757267 2.504856 4.160397 13 H 4.893027 3.462961 4.319237 2.504514 4.161119 14 C 3.462925 2.915761 3.936039 3.473248 2.179287 15 H 3.757279 3.317942 4.405214 4.161120 2.504538 16 H 4.319263 3.936095 4.892346 4.160391 2.504890 17 O 3.167633 1.430000 2.064028 2.671746 4.383365 18 O 2.064045 2.423247 3.168378 4.382287 2.672218 19 C 3.085771 2.494073 3.136396 4.233944 4.157745 20 H 4.028484 3.307867 4.076286 4.729040 4.645465 21 H 3.323478 3.069484 3.381982 4.913955 4.831966 22 H 3.323009 3.909455 4.166107 4.428422 2.528301 23 H 4.168979 3.331329 3.323081 2.528326 4.428414 11 12 13 14 15 11 C 0.000000 12 H 1.119826 0.000000 13 H 1.119817 1.805762 0.000000 14 C 1.522950 2.180437 2.180446 0.000000 15 H 2.180454 2.298391 2.922633 1.119825 0.000000 16 H 2.180431 2.923154 2.298380 1.119820 1.805737 17 O 2.883576 2.536553 3.892410 3.485320 3.496066 18 O 3.483131 3.492211 4.573434 2.882697 2.536071 19 C 3.769679 3.361336 4.869984 3.743296 3.317328 20 H 3.973436 3.325267 5.003258 3.942697 3.270215 21 H 4.749027 4.370936 5.852325 4.722862 4.328759 22 H 3.910571 4.959854 4.168926 3.331401 4.274612 23 H 3.330985 4.274457 3.322999 3.909533 4.959333 16 17 18 19 20 16 H 0.000000 17 O 4.575434 0.000000 18 O 3.892023 2.513121 0.000000 19 C 4.839290 1.684765 1.581082 0.000000 20 H 4.966717 2.298376 2.205440 1.070000 0.000000 21 H 5.820345 2.298376 2.205440 1.070000 1.767201 22 H 3.323328 5.255206 4.549960 5.739958 6.423622 23 H 4.166375 4.549996 5.255594 5.772414 6.458821 21 22 23 21 H 0.000000 22 H 6.348835 0.000000 23 H 6.385717 2.752329 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 -2.035402 -0.782227 -0.745180 2 6 0 -0.783771 -1.285175 -0.031142 3 6 0 -0.821627 1.275169 -0.022030 4 6 0 -2.058309 0.740537 -0.739085 5 6 0 0.450369 -0.745466 -0.748781 6 1 0 0.468562 -1.129669 -1.800468 7 6 0 0.427465 0.777299 -0.744025 8 1 0 0.432926 1.168386 -1.793320 9 1 0 -0.838208 2.396057 -0.018007 10 1 0 -0.767217 -2.406056 -0.035140 11 6 0 -0.811063 0.751317 1.411441 12 1 0 0.087355 1.150046 1.947976 13 1 0 -1.718217 1.124144 1.951868 14 6 0 -0.789214 -0.771467 1.406015 15 1 0 0.119865 -1.148103 1.940550 16 1 0 -1.685685 -1.173989 1.942965 17 8 0 1.591857 1.287954 -0.089561 18 8 0 1.629001 -1.224884 -0.096180 19 6 0 2.636031 -0.021178 0.095661 20 1 0 3.069487 -0.033257 1.073858 21 1 0 3.389448 -0.023949 -0.664111 22 1 0 -2.785122 -1.406508 -1.184604 23 1 0 -2.826916 1.345479 -1.172891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9754960 1.1290575 1.0069465 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.846352964828 -1.478193915838 -1.408186691824 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 C2 Shell 2 SP 6 bf 5 - 8 -1.481112986089 -2.428628047720 -0.058850756329 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 C3 Shell 3 SP 6 bf 9 - 12 -1.552650953603 2.409720205334 -0.041629747694 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 C4 Shell 4 SP 6 bf 13 - 16 -3.889639965595 1.399411971412 -1.396667344742 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 C5 Shell 5 SP 6 bf 17 - 20 0.851074549608 -1.408727505363 -1.414990553562 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 21 - 21 0.885453792303 -2.134765474932 -3.402391988854 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 22 - 25 0.807791872158 1.468882645803 -1.406004338844 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 26 - 26 0.818111529491 2.207929558204 -3.388883652288 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 H9 Shell 9 S 6 bf 27 - 27 -1.583983300069 4.527892119392 -0.034028801492 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 H10 Shell 10 S 6 bf 28 - 28 -1.449829153678 -4.546786024676 -0.066405316488 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 C11 Shell 11 SP 6 bf 29 - 32 -1.532687821611 1.419782905655 2.667237680114 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 H12 Shell 12 S 6 bf 33 - 33 0.165077742264 2.173271418263 3.681141834772 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 H13 Shell 13 S 6 bf 34 - 34 -3.246959615170 2.124324647177 3.688496861510 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 C14 Shell 14 SP 6 bf 35 - 38 -1.491398725283 -1.457861056755 2.656984166055 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 H15 Shell 15 S 6 bf 39 - 39 0.226512227593 -2.169600385950 3.667108213516 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 H16 Shell 16 S 6 bf 40 - 40 -3.185482483584 -2.218516881983 3.671671213511 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 O17 Shell 17 SP 6 bf 41 - 44 3.008172918480 2.433879906505 -0.169244829130 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 O18 Shell 18 SP 6 bf 45 - 48 3.078364964862 -2.314694820346 -0.181754493344 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 C19 Shell 19 SP 6 bf 49 - 52 4.981375757042 -0.040020462230 0.180773406623 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 H20 Shell 20 S 6 bf 53 - 53 5.800490294453 -0.062846396514 2.029297831551 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 54 - 54 6.405129192149 -0.045256660907 -1.254988027751 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 H22 Shell 22 S 6 bf 55 - 55 -5.263118680712 -2.657914224482 -2.238576389766 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 H23 Shell 23 S 6 bf 56 - 56 -5.342097182575 2.542587175346 -2.216442117216 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 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2036546624 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=911009. 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) = -0.331915738034E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.13752 -1.06419 -1.02643 -0.95268 -0.94486 Alpha occ. eigenvalues -- -0.90990 -0.86854 -0.78010 -0.75959 -0.74727 Alpha occ. eigenvalues -- -0.65587 -0.62081 -0.61504 -0.60229 -0.58149 Alpha occ. eigenvalues -- -0.55675 -0.54621 -0.50242 -0.49986 -0.49868 Alpha occ. eigenvalues -- -0.48347 -0.48024 -0.47585 -0.45370 -0.42643 Alpha occ. eigenvalues -- -0.40612 -0.40002 -0.37498 -0.36750 -0.33616 Alpha virt. eigenvalues -- 0.01130 0.02908 0.04712 0.10422 0.13224 Alpha virt. eigenvalues -- 0.13409 0.14294 0.14872 0.15467 0.15496 Alpha virt. eigenvalues -- 0.16250 0.16307 0.17190 0.18099 0.18350 Alpha virt. eigenvalues -- 0.19055 0.19314 0.20477 0.20709 0.21330 Alpha virt. eigenvalues -- 0.22296 0.22734 0.22935 0.23312 0.23761 Alpha virt. eigenvalues -- 0.24068 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.13752 -1.06419 -1.02643 -0.95268 -0.94486 1 1 C 1S 0.17312 -0.18208 -0.08372 -0.14551 0.07508 2 1PX 0.08463 -0.05187 -0.03594 -0.06533 0.04827 3 1PY 0.03195 -0.03527 0.02236 0.04574 -0.11261 4 1PZ 0.04329 -0.04074 -0.02090 0.01284 0.05761 5 2 C 1S 0.31320 -0.18695 -0.20573 -0.23158 0.32919 6 1PX 0.04506 0.06915 -0.03479 -0.05250 -0.02870 7 1PY 0.09357 -0.05348 0.00480 0.01302 -0.03507 8 1PZ -0.00218 -0.02537 -0.00029 0.15117 0.10794 9 3 C 1S 0.30650 -0.22415 0.14071 0.20317 -0.37744 10 1PX 0.04442 0.04904 0.07541 -0.05508 0.00239 11 1PY -0.09254 0.05253 0.02194 0.01751 -0.02080 12 1PZ -0.00241 -0.02211 -0.02042 0.15217 0.09468 13 4 C 1S 0.17210 -0.18925 0.00706 0.03864 -0.23801 14 1PX 0.08461 -0.05824 0.02006 0.01419 -0.08215 15 1PY -0.03048 0.02902 0.03658 0.06709 -0.08109 16 1PZ 0.04266 -0.04247 0.00342 0.05771 -0.01829 17 5 C 1S 0.38835 0.12900 -0.18153 -0.34680 -0.04113 18 1PX -0.00649 0.23046 -0.05160 0.11169 -0.08263 19 1PY 0.05917 -0.01587 0.14942 -0.00620 -0.09277 20 1PZ 0.07496 0.04067 -0.06989 0.06185 0.05664 21 6 H 1S 0.13152 0.04312 -0.07227 -0.17809 -0.02790 22 7 C 1S 0.37405 0.05285 0.28492 -0.18428 -0.23813 23 1PX -0.01324 0.18195 0.13441 -0.02994 0.17640 24 1PY -0.06785 -0.02482 0.13969 0.09968 -0.01646 25 1PZ 0.06925 0.01136 0.08296 0.07859 0.04386 26 8 H 1S 0.12640 0.01491 0.11081 -0.09855 -0.12816 27 9 H 1S 0.09618 -0.07452 0.07370 0.10019 -0.17572 28 10 H 1S 0.09936 -0.05613 -0.09465 -0.10799 0.16305 29 11 C 1S 0.24229 -0.22003 0.02230 0.42972 0.03222 30 1PX 0.01313 0.01940 0.01686 -0.01457 0.00446 31 1PY -0.04179 0.03256 0.05125 -0.00712 -0.14858 32 1PZ -0.08514 0.05292 -0.02751 -0.00218 0.09901 33 12 H 1S 0.09173 -0.07073 0.02303 0.18428 0.01581 34 13 H 1S 0.08095 -0.08989 0.00546 0.19739 0.01178 35 14 C 1S 0.24486 -0.20597 -0.11696 0.22251 0.38314 36 1PX 0.01268 0.02418 -0.00432 -0.01404 -0.00561 37 1PY 0.04128 -0.04101 0.03373 0.13024 -0.06040 38 1PZ -0.08617 0.04525 0.04045 0.08208 -0.03651 39 15 H 1S 0.09339 -0.06184 -0.05255 0.09313 0.16939 40 16 H 1S 0.08179 -0.08514 -0.04776 0.10199 0.17637 41 17 O 1S 0.21442 0.31550 0.63978 -0.01749 0.35747 42 1PX -0.09798 -0.00698 -0.13338 0.06264 0.08451 43 1PY -0.09072 -0.11226 -0.09105 -0.00853 -0.04902 44 1PZ -0.04571 -0.04213 -0.08714 0.05655 0.02011 45 18 O 1S 0.26196 0.57218 -0.44823 0.24108 -0.15590 46 1PX -0.10141 -0.02622 0.09125 0.16496 -0.00364 47 1PY 0.09995 0.15738 -0.03633 0.05875 -0.01644 48 1PZ -0.04918 -0.06420 0.05037 0.06987 0.03430 49 19 C 1S 0.09442 0.25925 0.02631 0.26651 0.11021 50 1PX -0.07475 -0.10629 -0.00953 0.00838 0.00206 51 1PY -0.00999 -0.04573 0.11955 -0.06482 0.08771 52 1PZ -0.02216 -0.03713 -0.00476 0.01849 0.01057 53 20 H 1S 0.02633 0.08905 0.00892 0.13651 0.05825 54 21 H 1S 0.03233 0.10308 0.01204 0.12127 0.04958 55 22 H 1S 0.04304 -0.05403 -0.03118 -0.06314 0.04012 56 23 H 1S 0.04267 -0.05688 0.00624 0.02091 -0.10454 6 7 8 9 10 O O O O O Eigenvalues -- -0.90990 -0.86854 -0.78010 -0.75959 -0.74727 1 1 C 1S 0.38679 -0.30929 0.01427 -0.17655 0.37466 2 1PX 0.00664 0.05040 -0.00487 0.15907 -0.01685 3 1PY 0.06675 -0.06746 -0.02919 -0.15493 -0.21063 4 1PZ -0.00424 0.00583 0.03843 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55 22 H 1S -0.00106 56 23 H 1S -0.01424 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.16011 2 1PX -0.03704 1.01665 3 1PY -0.04115 0.02431 0.98889 4 1PZ -0.02800 -0.00575 0.01725 1.00937 5 2 C 1S 0.23367 0.34833 -0.14829 0.19933 1.09162 6 1PX -0.39503 -0.41463 0.23964 -0.33181 0.00361 7 1PY 0.17289 0.20986 -0.01281 0.11855 -0.05178 8 1PZ -0.22859 -0.34282 0.13752 -0.01885 0.00331 9 3 C 1S -0.00743 -0.00301 -0.00880 -0.00319 -0.03408 10 1PX 0.00691 -0.00270 0.02761 0.00551 -0.00114 11 1PY 0.01661 -0.01235 0.02217 -0.00647 0.01619 12 1PZ 0.00626 0.02145 0.01558 -0.02983 -0.00612 13 4 C 1S 0.25968 -0.02387 0.47214 -0.00457 -0.00732 14 1PX -0.00977 0.30180 -0.01757 -0.37663 -0.00284 15 1PY -0.47292 0.05011 -0.68124 0.00912 0.00878 16 1PZ -0.00817 -0.37579 -0.03237 0.75491 -0.00362 17 5 C 1S -0.01609 -0.02338 0.00886 -0.00681 0.21480 18 1PX -0.00889 -0.02488 -0.00294 0.02064 -0.33003 19 1PY 0.01267 0.02318 -0.00150 0.00666 -0.15120 20 1PZ -0.00936 -0.02555 0.00467 -0.01284 0.23080 21 6 H 1S -0.00003 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16 1PZ 1.00343 17 5 C 1S 1.11085 18 1PX 0.83158 19 1PY 0.96138 20 1PZ 1.00057 21 6 H 1S 0.87796 22 7 C 1S 1.10748 23 1PX 0.84677 24 1PY 0.95430 25 1PZ 1.00381 26 8 H 1S 0.87833 27 9 H 1S 0.86112 28 10 H 1S 0.86174 29 11 C 1S 1.09000 30 1PX 1.14712 31 1PY 1.00457 32 1PZ 1.01491 33 12 H 1S 0.85056 34 13 H 1S 0.86843 35 14 C 1S 1.09004 36 1PX 1.14676 37 1PY 1.00710 38 1PZ 1.01297 39 15 H 1S 0.85214 40 16 H 1S 0.86796 41 17 O 1S 1.90592 42 1PX 1.36975 43 1PY 1.37867 44 1PZ 1.83709 45 18 O 1S 1.88776 46 1PX 1.36768 47 1PY 1.38359 48 1PZ 1.83894 49 19 C 1S 1.16221 50 1PX 0.84897 51 1PY 0.63839 52 1PZ 1.08571 53 20 H 1S 0.87311 54 21 H 1S 0.88265 55 22 H 1S 0.85726 56 23 H 1S 0.85776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.175023 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.116082 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.116092 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.168923 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.904381 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877960 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.868432 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.256859 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852138 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867959 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.491430 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.477968 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.735276 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873106 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.882647 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857261 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857757 Mulliken charges: 1 1 C -0.175023 2 C -0.116082 3 C -0.116092 4 C -0.168923 5 C 0.095619 6 H 0.122040 7 C 0.087649 8 H 0.121667 9 H 0.138881 10 H 0.138262 11 C -0.256601 12 H 0.149437 13 H 0.131568 14 C -0.256859 15 H 0.147862 16 H 0.132041 17 O -0.491430 18 O -0.477968 19 C 0.264724 20 H 0.126894 21 H 0.117353 22 H 0.142739 23 H 0.142243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032284 2 C 0.022180 3 C 0.022789 4 C -0.026680 5 C 0.217659 7 C 0.209316 11 C 0.024403 14 C 0.023044 17 O -0.491430 18 O -0.477968 19 C 0.508971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0193 Y= -0.2778 Z= -0.3788 Tot= 0.4701 N-N= 3.842036546624D+02 E-N=-6.930023088065D+02 KE=-3.732142889177D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.137520 -1.133100 2 O -1.064189 -0.970065 3 O -1.026428 -0.894501 4 O -0.952682 -0.970732 5 O -0.944859 -0.952863 6 O -0.909902 -0.915665 7 O -0.868540 -0.843107 8 O -0.780105 -0.778357 9 O -0.759592 -0.782052 10 O -0.747271 -0.774554 11 O -0.655870 -0.655356 12 O -0.620812 -0.609562 13 O -0.615042 -0.628108 14 O -0.602290 -0.549491 15 O -0.581486 -0.538893 16 O -0.556753 -0.535695 17 O -0.546211 -0.522787 18 O -0.502419 -0.507369 19 O -0.499864 -0.516063 20 O -0.498676 -0.496765 21 O -0.483474 -0.477950 22 O -0.480245 -0.474485 23 O -0.475845 -0.404571 24 O -0.453704 -0.444013 25 O -0.426426 -0.421118 26 O -0.406116 -0.457631 27 O -0.400022 -0.431837 28 O -0.374978 -0.291969 29 O -0.367502 -0.304578 30 O -0.336158 -0.377477 31 V 0.011296 -0.294022 32 V 0.029082 -0.230005 33 V 0.047116 -0.195917 34 V 0.104216 -0.153662 35 V 0.132241 -0.215802 36 V 0.134092 -0.225425 37 V 0.142941 -0.160536 38 V 0.148724 -0.210733 39 V 0.154674 -0.201332 40 V 0.154957 -0.233048 41 V 0.162497 -0.178310 42 V 0.163072 -0.239178 43 V 0.171904 -0.241278 44 V 0.180986 -0.251815 45 V 0.183496 -0.248976 46 V 0.190552 -0.253811 47 V 0.193143 -0.274756 48 V 0.204770 -0.258745 49 V 0.207092 -0.275168 50 V 0.213302 -0.277786 51 V 0.222965 -0.259200 52 V 0.227337 -0.252557 53 V 0.229348 -0.252705 54 V 0.233122 -0.229373 55 V 0.237606 -0.274150 56 V 0.240678 -0.282573 Total kinetic energy from orbitals=-3.732142889177D+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 -0.035226441 0.140117561 -0.002625769 2 6 -0.018596730 -0.030118436 0.006447102 3 6 -0.034094382 0.010422613 0.006692748 4 6 0.062546256 -0.130239082 -0.002489336 5 6 0.001134900 -0.011469335 -0.017821103 6 1 0.005348019 -0.000332746 -0.000249814 7 6 -0.001361748 0.015676062 -0.017224812 8 1 0.003720587 0.003293502 -0.000167257 9 1 0.001877920 -0.001905892 -0.000460436 10 1 0.000145022 0.002571780 -0.000363874 11 6 0.002129374 0.010484134 0.017670625 12 1 -0.005265075 -0.002702240 0.000203068 13 1 0.005042742 0.000541475 -0.004957955 14 6 0.008536201 -0.006678533 0.017647467 15 1 -0.005875552 -0.001239649 0.000343207 16 1 0.004203762 0.002791586 -0.004954762 17 8 0.078999209 -0.052057558 -0.021996554 18 8 0.031680674 0.072405364 -0.017540280 19 6 -0.093680508 -0.023713118 0.033385888 20 1 -0.007675754 -0.000223089 0.014098616 21 1 -0.013649984 -0.001238770 -0.007002836 22 1 0.003740904 0.005545767 0.000710674 23 1 0.006320605 -0.001931397 0.000655393 ------------------------------------------------------------------- Cartesian Forces: Max 0.140117561 RMS 0.032634693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117981503 RMS 0.014790344 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 --- 0.00430 0.00441 0.00501 0.00654 0.00766 Eigenvalues --- 0.01335 0.02095 0.02948 0.03273 0.03597 Eigenvalues --- 0.04427 0.04619 0.04680 0.04941 0.04983 Eigenvalues --- 0.05160 0.05199 0.05494 0.06537 0.06875 Eigenvalues --- 0.07513 0.07776 0.07900 0.07901 0.08412 Eigenvalues --- 0.08537 0.09094 0.09867 0.09938 0.10466 Eigenvalues --- 0.10712 0.10861 0.12340 0.16000 0.16000 Eigenvalues --- 0.16010 0.18521 0.18974 0.21209 0.24208 Eigenvalues --- 0.25289 0.25848 0.26187 0.27245 0.27619 Eigenvalues --- 0.29504 0.29774 0.29836 0.29939 0.31461 Eigenvalues --- 0.31462 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38672 0.40469 RFO step: Lambda=-1.03167646D-01 EMin= 4.29807618D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.03055087 RMS(Int)= 0.00036821 Iteration 2 RMS(Cart)= 0.00041030 RMS(Int)= 0.00019868 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00019868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.00869 0.00000 -0.01726 -0.01711 2.86705 R2 2.87795 -0.11798 0.00000 -0.17887 -0.17844 2.69952 R3 2.02201 -0.00669 0.00000 -0.00792 -0.00792 2.01409 R4 2.88417 0.01311 0.00000 0.02103 0.02095 2.90512 R5 2.11840 -0.00237 0.00000 -0.00319 -0.00319 2.11521 R6 2.88414 0.01101 0.00000 0.01787 0.01781 2.90195 R7 2.88416 -0.00848 0.00000 -0.01680 -0.01664 2.86752 R8 2.88416 0.01384 0.00000 0.02205 0.02197 2.90613 R9 2.11842 -0.00243 0.00000 -0.00327 -0.00327 2.11514 R10 2.88415 0.01096 0.00000 0.01768 0.01762 2.90177 R11 2.02201 -0.00661 0.00000 -0.00782 -0.00782 2.01419 R12 2.11615 -0.00131 0.00000 -0.00176 -0.00176 2.11439 R13 2.87795 -0.00773 0.00000 0.00094 0.00001 2.87796 R14 2.70231 -0.00665 0.00000 -0.00680 -0.00701 2.69530 R15 2.11615 -0.00135 0.00000 -0.00181 -0.00181 2.11434 R16 2.70231 -0.01097 0.00000 -0.01032 -0.01056 2.69175 R17 2.11617 -0.00576 0.00000 -0.00774 -0.00774 2.10842 R18 2.11615 -0.00673 0.00000 -0.00904 -0.00904 2.10711 R19 2.87796 0.00194 0.00000 0.00958 0.00940 2.88736 R20 2.11616 -0.00586 0.00000 -0.00787 -0.00787 2.10829 R21 2.11615 -0.00672 0.00000 -0.00902 -0.00902 2.10713 R22 3.18374 -0.08462 0.00000 -0.16746 -0.16693 3.01681 R23 2.98781 -0.06958 0.00000 -0.11439 -0.11385 2.87396 R24 2.02201 0.00241 0.00000 0.00285 0.00285 2.02485 R25 2.02201 0.00332 0.00000 0.00393 0.00393 2.02594 A1 1.91767 0.01723 0.00000 0.03034 0.03046 1.94813 A2 2.18276 -0.00849 0.00000 -0.01490 -0.01496 2.16779 A3 2.18276 -0.00874 0.00000 -0.01544 -0.01550 2.16726 A4 1.90352 -0.01336 0.00000 -0.02137 -0.02147 1.88205 A5 1.91765 0.01332 0.00000 0.02215 0.02232 1.93997 A6 1.90361 -0.00689 0.00000 -0.00988 -0.00988 1.89373 A7 1.91767 -0.00275 0.00000 -0.00093 -0.00087 1.91680 A8 1.90352 0.01593 0.00000 0.01618 0.01628 1.91981 A9 1.91767 -0.00630 0.00000 -0.00638 -0.00648 1.91119 A10 1.90353 -0.01309 0.00000 -0.02045 -0.02054 1.88299 A11 1.91767 0.01334 0.00000 0.02208 0.02224 1.93991 A12 1.90355 -0.00706 0.00000 -0.01024 -0.01022 1.89332 A13 1.91768 -0.00302 0.00000 -0.00170 -0.00164 1.91604 A14 1.90358 0.01601 0.00000 0.01638 0.01647 1.92005 A15 1.91763 -0.00625 0.00000 -0.00628 -0.00638 1.91126 A16 1.91766 0.01731 0.00000 0.03070 0.03082 1.94847 A17 2.18276 -0.00887 0.00000 -0.01580 -0.01586 2.16690 A18 2.18276 -0.00845 0.00000 -0.01490 -0.01496 2.16780 A19 1.91071 0.00152 0.00000 0.00725 0.00712 1.91783 A20 1.91766 -0.00525 0.00000 -0.00620 -0.00610 1.91156 A21 1.91064 0.01166 0.00000 0.01602 0.01627 1.92691 A22 1.92435 0.00031 0.00000 0.00305 0.00304 1.92738 A23 1.87568 0.00088 0.00000 0.00375 0.00371 1.87940 A24 1.92430 -0.00880 0.00000 -0.02335 -0.02376 1.90054 A25 1.91767 -0.00639 0.00000 -0.00872 -0.00860 1.90906 A26 1.91063 0.00166 0.00000 0.00698 0.00685 1.91748 A27 1.91071 0.01255 0.00000 0.01762 0.01788 1.92860 A28 1.92431 0.00036 0.00000 0.00250 0.00249 1.92680 A29 1.92436 -0.00816 0.00000 -0.02013 -0.02055 1.90381 A30 1.87566 0.00031 0.00000 0.00234 0.00230 1.87795 A31 1.91065 0.00118 0.00000 0.00097 0.00100 1.91165 A32 1.91069 0.00294 0.00000 0.00314 0.00312 1.91382 A33 1.91766 -0.00722 0.00000 -0.00854 -0.00856 1.90910 A34 1.87565 -0.00202 0.00000 -0.00346 -0.00347 1.87218 A35 1.92434 0.00675 0.00000 0.01043 0.01043 1.93477 A36 1.92436 -0.00145 0.00000 -0.00236 -0.00235 1.92201 A37 1.91767 -0.00736 0.00000 -0.00863 -0.00866 1.90901 A38 1.91068 0.00141 0.00000 0.00145 0.00148 1.91217 A39 1.91069 0.00286 0.00000 0.00293 0.00292 1.91360 A40 1.92436 0.00666 0.00000 0.01015 0.01016 1.93452 A41 1.92433 -0.00133 0.00000 -0.00218 -0.00217 1.92217 A42 1.87561 -0.00207 0.00000 -0.00355 -0.00355 1.87205 A43 1.85198 -0.00445 0.00000 0.00259 0.00244 1.85441 A44 1.90191 -0.01004 0.00000 -0.01104 -0.01110 1.89081 A45 1.75533 0.03149 0.00000 0.05202 0.05309 1.80842 A46 1.93944 -0.01486 0.00000 -0.02954 -0.02965 1.90979 A47 1.93944 -0.01262 0.00000 -0.02629 -0.02638 1.91305 A48 1.93944 -0.01179 0.00000 -0.02068 -0.02063 1.91881 A49 1.93944 -0.00725 0.00000 -0.01230 -0.01216 1.92728 A50 1.94322 0.01522 0.00000 0.03574 0.03557 1.97879 D1 -1.03920 -0.00472 0.00000 -0.00327 -0.00354 -1.04275 D2 3.14105 -0.00118 0.00000 -0.00242 -0.00249 3.13856 D3 1.03806 0.00267 0.00000 -0.00202 -0.00196 1.03610 D4 2.10239 -0.00359 0.00000 0.00023 0.00002 2.10241 D5 -0.00055 -0.00006 0.00000 0.00108 0.00108 0.00053 D6 -2.10353 0.00379 0.00000 0.00147 0.00160 -2.10193 D7 0.00091 0.00008 0.00000 0.00014 0.00014 0.00105 D8 -3.14068 0.00115 0.00000 0.00350 0.00357 -3.13711 D9 -3.14068 -0.00105 0.00000 -0.00335 -0.00342 3.13908 D10 0.00091 0.00002 0.00000 0.00000 0.00000 0.00092 D11 -1.07758 -0.00722 0.00000 -0.02353 -0.02361 -1.10119 D12 1.03812 -0.00919 0.00000 -0.01905 -0.01920 1.01892 D13 -3.12947 -0.01597 0.00000 -0.04166 -0.04218 3.11154 D14 1.02534 -0.00088 0.00000 -0.01021 -0.01015 1.01520 D15 3.14104 -0.00286 0.00000 -0.00573 -0.00573 3.13531 D16 -1.02655 -0.00964 0.00000 -0.02834 -0.02872 -1.05527 D17 3.12829 -0.00039 0.00000 -0.00853 -0.00846 3.11984 D18 -1.03920 -0.00236 0.00000 -0.00405 -0.00404 -1.04324 D19 1.07640 -0.00914 0.00000 -0.02666 -0.02703 1.04938 D20 -1.03907 0.01240 0.00000 0.02597 0.02606 -1.01300 D21 3.12841 0.00792 0.00000 0.01794 0.01804 -3.13673 D22 1.07660 0.00793 0.00000 0.01968 0.01978 1.09638 D23 1.03819 0.00154 0.00000 0.00382 0.00374 1.04193 D24 -1.07751 -0.00295 0.00000 -0.00421 -0.00428 -1.08179 D25 -3.12932 -0.00294 0.00000 -0.00247 -0.00255 -3.13187 D26 3.14114 0.00421 0.00000 0.00885 0.00881 -3.13323 D27 1.02544 -0.00028 0.00000 0.00082 0.00079 1.02623 D28 -1.02637 -0.00026 0.00000 0.00256 0.00252 -1.02385 D29 1.03811 0.00484 0.00000 0.00364 0.00390 1.04202 D30 -2.10348 0.00377 0.00000 0.00028 0.00047 -2.10301 D31 3.14108 0.00117 0.00000 0.00237 0.00245 -3.13966 D32 -0.00051 0.00010 0.00000 -0.00098 -0.00098 -0.00149 D33 -1.03919 -0.00271 0.00000 0.00184 0.00178 -1.03741 D34 2.10240 -0.00379 0.00000 -0.00152 -0.00165 2.10075 D35 -1.03920 0.00960 0.00000 0.02068 0.02082 -1.01837 D36 1.07641 0.00708 0.00000 0.02270 0.02278 1.09919 D37 3.12827 0.01574 0.00000 0.03989 0.04043 -3.11449 D38 3.14103 0.00323 0.00000 0.00735 0.00735 -3.13481 D39 -1.02654 0.00070 0.00000 0.00937 0.00930 -1.01724 D40 1.02531 0.00937 0.00000 0.02656 0.02695 1.05226 D41 1.03808 0.00278 0.00000 0.00590 0.00589 1.04398 D42 -3.12949 0.00026 0.00000 0.00792 0.00785 -3.12164 D43 -1.07764 0.00893 0.00000 0.02511 0.02550 -1.05214 D44 -3.12936 -0.00784 0.00000 -0.01778 -0.01787 3.13595 D45 -1.07751 -0.00789 0.00000 -0.01957 -0.01966 -1.09718 D46 1.03819 -0.01238 0.00000 -0.02590 -0.02598 1.01220 D47 1.07656 0.00274 0.00000 0.00336 0.00344 1.07999 D48 3.12840 0.00269 0.00000 0.00157 0.00165 3.13005 D49 -1.03909 -0.00180 0.00000 -0.00476 -0.00467 -1.04376 D50 -1.02642 0.00031 0.00000 -0.00090 -0.00087 -1.02729 D51 1.02542 0.00026 0.00000 -0.00270 -0.00266 1.02276 D52 3.14112 -0.00423 0.00000 -0.00902 -0.00898 3.13214 D53 0.00090 -0.00027 0.00000 -0.00106 -0.00105 -0.00015 D54 -2.10647 0.00154 0.00000 -0.00572 -0.00559 -2.11206 D55 2.10841 0.00599 0.00000 0.00233 0.00268 2.11109 D56 2.10839 -0.00157 0.00000 0.00592 0.00580 2.11419 D57 0.00102 0.00024 0.00000 0.00126 0.00126 0.00228 D58 -2.06728 0.00469 0.00000 0.00931 0.00953 -2.05775 D59 -2.10647 -0.00575 0.00000 -0.00204 -0.00237 -2.10884 D60 2.06934 -0.00394 0.00000 -0.00670 -0.00691 2.06243 D61 0.00104 0.00051 0.00000 0.00135 0.00136 0.00240 D62 -2.33792 0.00771 0.00000 0.01812 0.01842 -2.31950 D63 1.87154 -0.00107 0.00000 -0.00159 -0.00161 1.86993 D64 -0.22634 0.00311 0.00000 0.00593 0.00608 -0.22026 D65 2.31897 -0.00750 0.00000 -0.01574 -0.01604 2.30293 D66 0.20730 -0.00247 0.00000 -0.00348 -0.00364 0.20366 D67 -1.89056 0.00162 0.00000 0.00371 0.00373 -1.88683 D68 0.00078 -0.00011 0.00000 -0.00027 -0.00027 0.00051 D69 2.10825 0.00116 0.00000 0.00247 0.00244 2.11070 D70 -2.10668 0.00192 0.00000 0.00304 0.00302 -2.10366 D71 -2.10662 -0.00124 0.00000 -0.00265 -0.00262 -2.10925 D72 0.00085 0.00003 0.00000 0.00009 0.00009 0.00094 D73 2.06910 0.00079 0.00000 0.00066 0.00067 2.06977 D74 2.10826 -0.00204 0.00000 -0.00338 -0.00336 2.10490 D75 -2.06745 -0.00076 0.00000 -0.00064 -0.00064 -2.06810 D76 0.00080 0.00000 0.00000 -0.00007 -0.00007 0.00073 D77 -0.31844 -0.00339 0.00000 -0.00622 -0.00642 -0.32486 D78 -2.37296 -0.00053 0.00000 0.00197 0.00216 -2.37080 D79 1.73608 -0.00011 0.00000 -0.00344 -0.00372 1.73236 D80 0.32432 0.00287 0.00000 0.00570 0.00594 0.33025 D81 2.37884 -0.00225 0.00000 -0.00900 -0.00896 2.36987 D82 -1.73020 0.00354 0.00000 0.01321 0.01315 -1.71705 Item Value Threshold Converged? Maximum Force 0.117982 0.000450 NO RMS Force 0.014790 0.000300 NO Maximum Displacement 0.154866 0.001800 NO RMS Displacement 0.030622 0.001200 NO Predicted change in Energy=-4.703931D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.960300 -0.192049 -0.010845 2 6 0 -2.444011 -0.241967 0.003647 3 6 0 -3.304019 2.155531 0.000183 4 6 0 -4.442659 1.152572 -0.011954 5 6 0 -1.937047 0.482835 -1.253734 6 1 0 -2.283019 -0.057866 -2.170169 7 6 0 -2.450657 1.916563 -1.256668 8 1 0 -3.061922 2.109937 -2.173625 9 1 0 -3.690982 3.205797 0.001248 10 1 0 -2.074693 -1.298598 0.007595 11 6 0 -2.460218 1.918692 1.261067 12 1 0 -1.613032 2.644344 1.284648 13 1 0 -3.081080 2.105147 2.168295 14 6 0 -1.944648 0.480380 1.263432 15 1 0 -0.829501 0.458516 1.289223 16 1 0 -2.307168 -0.055769 2.171425 17 8 0 -1.340606 2.808775 -1.282997 18 8 0 -0.511061 0.503055 -1.275103 19 6 0 -0.057553 1.916075 -1.607726 20 1 0 0.748451 2.202586 -0.962440 21 1 0 0.182424 1.996500 -2.649502 22 1 0 -4.588115 -1.053313 -0.016027 23 1 0 -5.474930 1.418001 -0.017258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517180 0.000000 3 C 2.437613 2.547081 0.000000 4 C 1.428523 2.437124 1.517424 0.000000 5 C 2.468562 1.537322 2.497766 2.875528 0.000000 6 H 2.737510 2.187531 3.263739 3.284372 1.118886 7 C 2.877037 2.499537 1.537857 2.470034 1.522951 8 H 3.283876 3.264013 2.187723 2.737846 2.181514 9 H 3.408524 3.666335 1.119286 2.186533 3.473585 10 H 2.186391 1.119322 3.666374 3.408208 2.187099 11 C 2.885002 2.499962 1.535553 2.477417 2.942723 12 H 3.902960 3.265314 2.179042 3.451572 3.349700 13 H 3.286151 3.255840 2.180126 2.741310 3.956134 14 C 2.477660 1.535645 2.499964 2.884183 2.517179 15 H 3.451857 2.179455 3.265688 3.902523 2.773785 16 H 2.741116 2.180058 3.255434 3.284441 3.486947 17 O 4.181639 3.489982 2.434803 3.739156 2.401373 18 O 3.738820 2.434452 3.486782 4.180297 1.426290 19 C 4.714409 3.598451 3.630737 4.728486 2.389976 20 H 5.367695 4.135333 4.165497 5.380852 3.202233 21 H 5.377213 4.352941 4.381940 5.390757 2.954912 22 H 1.065811 2.292565 3.456276 2.210679 3.304517 23 H 2.210522 3.455778 2.292839 1.065864 3.862646 6 7 8 9 10 6 H 0.000000 7 C 2.181961 0.000000 8 H 2.303491 1.118861 0.000000 9 H 4.165202 2.186980 2.515293 0.000000 10 H 2.515050 3.475193 4.165387 4.785604 0.000000 11 C 3.963782 2.517754 3.492239 2.181413 3.474302 12 H 4.436956 2.773006 3.787416 2.506037 4.170226 13 H 4.913023 3.487602 4.341965 2.505894 4.155348 14 C 3.491965 2.944413 3.964482 3.474290 2.181467 15 H 3.787712 3.351955 4.438717 4.170671 2.506097 16 H 4.341662 3.957588 4.913185 4.154807 2.506157 17 O 3.145289 1.424411 2.060223 2.707615 4.367496 18 O 2.062913 2.400079 3.145839 4.364148 2.708545 19 C 3.027454 2.418716 3.063340 4.177797 4.124590 20 H 3.969642 3.225317 3.999311 4.652278 4.601021 21 H 3.244778 2.979847 3.281022 4.846870 4.797125 22 H 3.308280 3.863687 4.121971 4.352604 2.525473 23 H 4.123289 3.306196 3.309275 2.525674 4.352257 11 12 13 14 15 11 C 0.000000 12 H 1.115729 0.000000 13 H 1.115033 1.796311 0.000000 14 C 1.527926 2.189329 2.179477 0.000000 15 H 2.189096 2.322022 2.924682 1.115659 0.000000 16 H 2.179604 2.925545 2.295323 1.115046 1.796182 17 O 2.918568 2.587287 3.928837 3.502940 3.521542 18 O 3.497914 3.514511 4.585705 2.915450 2.584407 19 C 3.742029 3.363884 4.841054 3.723694 3.333572 20 H 3.914094 3.289552 4.947353 3.895289 3.256025 21 H 4.720398 4.372744 5.820088 4.704690 4.347751 22 H 3.871915 4.920929 4.125322 3.313178 4.256346 23 H 3.312597 4.255953 3.313507 3.870684 4.920113 16 17 18 19 20 16 H 0.000000 17 O 4.590521 0.000000 18 O 3.926429 2.450419 0.000000 19 C 4.819847 1.596429 1.520833 0.000000 20 H 4.925250 2.198723 2.138348 1.071506 0.000000 21 H 5.800966 2.201533 2.144824 1.072079 1.791378 22 H 3.314024 5.202619 4.542018 5.645951 6.322619 23 H 4.122747 4.541914 5.201856 5.667949 6.343454 21 22 23 21 H 0.000000 22 H 6.244565 0.000000 23 H 6.266500 2.625612 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 -2.001009 -0.724755 -0.773989 2 6 0 -0.792592 -1.276387 -0.041004 3 6 0 -0.815342 1.270564 -0.029104 4 6 0 -2.014220 0.703687 -0.766613 5 6 0 0.467282 -0.749038 -0.746680 6 1 0 0.505134 -1.134700 -1.796318 7 6 0 0.454674 0.773846 -0.739974 8 1 0 0.483683 1.168670 -1.786455 9 1 0 -0.834925 2.389676 -0.026591 10 1 0 -0.791681 -2.395681 -0.048841 11 6 0 -0.844423 0.753974 1.416652 12 1 0 0.034337 1.156195 1.974191 13 1 0 -1.761196 1.127308 1.929924 14 6 0 -0.831220 -0.773879 1.409582 15 1 0 0.053906 -1.165723 1.964293 16 1 0 -1.741693 -1.167904 1.918611 17 8 0 1.619011 1.246184 -0.069033 18 8 0 1.640545 -1.204132 -0.075379 19 6 0 2.575731 -0.019219 0.109938 20 1 0 2.978793 -0.023593 1.102736 21 1 0 3.327526 -0.012841 -0.654337 22 1 0 -2.749346 -1.328018 -1.234444 23 1 0 -2.774265 1.297438 -1.220327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0024812 1.1372308 1.0263610 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 385.9346536935 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product pm6 opt ex 2 jjr 115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.000529 0.007749 0.001981 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.813089995228E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9978 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 -0.023670551 0.088704102 -0.001988244 2 6 -0.005037121 -0.025804676 0.004801022 3 6 -0.020762249 0.016134063 0.004813759 4 6 0.038170822 -0.083398762 -0.001729107 5 6 -0.005052102 -0.015636946 -0.011000234 6 1 0.005091681 -0.001237292 0.000686710 7 6 -0.010788058 0.012383647 -0.010376479 8 1 0.002830408 0.003861416 0.000692688 9 1 0.001328163 -0.002162746 -0.000696583 10 1 -0.000388084 0.002468453 -0.000664047 11 6 0.001971328 0.007646349 0.010310924 12 1 -0.003775710 -0.002609264 -0.000283523 13 1 0.003471516 0.000933787 -0.003797270 14 6 0.006454789 -0.004606404 0.010334790 15 1 -0.004612605 -0.000389262 -0.000228869 16 1 0.003255953 0.001482282 -0.003791820 17 8 0.063610621 -0.038392704 -0.015810143 18 8 0.023968460 0.050377447 -0.011290883 19 6 -0.068420173 -0.010875082 0.025653756 20 1 -0.002203547 0.000808821 0.010945264 21 1 -0.007573291 -0.000443582 -0.007763762 22 1 0.002032506 -0.002260541 0.000617256 23 1 0.000097245 0.003016893 0.000564795 ------------------------------------------------------------------- Cartesian Forces: Max 0.088704102 RMS 0.022287902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064635245 RMS 0.009261362 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= -4.81D-02 DEPred=-4.70D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 5.0454D-01 9.6122D-01 Trust test= 1.02D+00 RLast= 3.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.00441 0.00501 0.00636 0.00769 Eigenvalues --- 0.01242 0.02110 0.02964 0.03271 0.03611 Eigenvalues --- 0.04426 0.04604 0.04620 0.04991 0.05019 Eigenvalues --- 0.05188 0.05231 0.05537 0.06516 0.06818 Eigenvalues --- 0.07430 0.07722 0.07829 0.07836 0.08305 Eigenvalues --- 0.08553 0.09012 0.09833 0.09871 0.10607 Eigenvalues --- 0.10829 0.11216 0.12196 0.14789 0.15998 Eigenvalues --- 0.16095 0.16730 0.18952 0.21265 0.23850 Eigenvalues --- 0.25280 0.25793 0.27005 0.27189 0.27560 Eigenvalues --- 0.29285 0.29774 0.29812 0.31394 0.31461 Eigenvalues --- 0.31522 0.31580 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.33163 0.37209 0.37230 0.37230 Eigenvalues --- 0.38322 0.38596 0.42286 RFO step: Lambda=-9.08797512D-03 EMin= 4.29836982D-03 Quartic linear search produced a step of 1.11359. Iteration 1 RMS(Cart)= 0.03506759 RMS(Int)= 0.00823539 Iteration 2 RMS(Cart)= 0.00984527 RMS(Int)= 0.00055165 Iteration 3 RMS(Cart)= 0.00004272 RMS(Int)= 0.00055086 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00055086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86705 0.00060 -0.01905 0.03871 0.01999 2.88705 R2 2.69952 -0.06464 -0.19871 0.02087 -0.17705 2.52246 R3 2.01409 0.00063 -0.00881 0.02403 0.01522 2.02931 R4 2.90512 0.00672 0.02333 -0.00484 0.01843 2.92354 R5 2.11521 -0.00246 -0.00355 -0.00721 -0.01076 2.10445 R6 2.90195 0.00636 0.01983 -0.00049 0.01922 2.92117 R7 2.86752 0.00066 -0.01853 0.03788 0.01966 2.88718 R8 2.90613 0.00723 0.02446 -0.00475 0.01954 2.92566 R9 2.11514 -0.00249 -0.00365 -0.00717 -0.01081 2.10433 R10 2.90177 0.00634 0.01962 -0.00031 0.01916 2.92093 R11 2.01419 0.00065 -0.00870 0.02393 0.01522 2.02941 R12 2.11439 -0.00154 -0.00196 -0.00513 -0.00709 2.10730 R13 2.87796 0.00047 0.00001 0.04351 0.04131 2.91927 R14 2.69530 0.00073 -0.00781 0.02407 0.01583 2.71112 R15 2.11434 -0.00145 -0.00202 -0.00438 -0.00640 2.10794 R16 2.69175 -0.00093 -0.01176 0.02834 0.01601 2.70775 R17 2.10842 -0.00457 -0.00862 -0.00833 -0.01695 2.09148 R18 2.10711 -0.00487 -0.01007 -0.00668 -0.01675 2.09036 R19 2.88736 0.00362 0.01047 0.01484 0.02491 2.91227 R20 2.10829 -0.00461 -0.00877 -0.00822 -0.01698 2.09131 R21 2.10713 -0.00486 -0.01005 -0.00669 -0.01673 2.09040 R22 3.01681 -0.06178 -0.18589 -0.12027 -0.30476 2.71205 R23 2.87396 -0.04365 -0.12679 -0.03165 -0.15686 2.71710 R24 2.02485 0.00515 0.00317 0.02097 0.02414 2.04899 R25 2.02594 0.00582 0.00437 0.02182 0.02619 2.05213 A1 1.94813 0.01028 0.03392 0.00960 0.04374 1.99187 A2 2.16779 -0.00814 -0.01666 -0.04302 -0.05981 2.10799 A3 2.16726 -0.00214 -0.01726 0.03342 0.01603 2.18328 A4 1.88205 -0.00841 -0.02391 -0.00883 -0.03320 1.84885 A5 1.93997 0.00888 0.02486 0.02628 0.05165 1.99163 A6 1.89373 -0.00392 -0.01100 -0.00328 -0.01494 1.87879 A7 1.91680 -0.00092 -0.00097 0.00367 0.00294 1.91974 A8 1.91981 0.00768 0.01813 -0.02559 -0.00765 1.91216 A9 1.91119 -0.00325 -0.00722 0.00691 -0.00054 1.91065 A10 1.88299 -0.00819 -0.02288 -0.00886 -0.03216 1.85082 A11 1.93991 0.00885 0.02477 0.02548 0.05073 1.99064 A12 1.89332 -0.00402 -0.01139 -0.00271 -0.01473 1.87859 A13 1.91604 -0.00113 -0.00183 0.00377 0.00221 1.91826 A14 1.92005 0.00775 0.01834 -0.02565 -0.00756 1.91249 A15 1.91126 -0.00320 -0.00710 0.00715 -0.00015 1.91111 A16 1.94847 0.01040 0.03432 0.00966 0.04418 1.99265 A17 2.16690 -0.00223 -0.01766 0.03367 0.01588 2.18279 A18 2.16780 -0.00817 -0.01666 -0.04334 -0.06012 2.10769 A19 1.91783 0.00038 0.00792 -0.00189 0.00516 1.92299 A20 1.91156 -0.00217 -0.00679 0.01126 0.00471 1.91628 A21 1.92691 0.00822 0.01812 -0.00379 0.01479 1.94170 A22 1.92738 0.00123 0.00338 0.02228 0.02577 1.95316 A23 1.87940 0.00130 0.00414 0.00285 0.00737 1.88676 A24 1.90054 -0.00892 -0.02646 -0.03109 -0.05887 1.84167 A25 1.90906 -0.00301 -0.00958 0.01069 0.00162 1.91068 A26 1.91748 0.00039 0.00762 -0.00384 0.00305 1.92053 A27 1.92860 0.00887 0.01991 -0.00560 0.01462 1.94321 A28 1.92680 0.00132 0.00277 0.02209 0.02489 1.95169 A29 1.90381 -0.00825 -0.02288 -0.02568 -0.04992 1.85390 A30 1.87795 0.00075 0.00256 0.00208 0.00518 1.88313 A31 1.91165 0.00027 0.00112 -0.00780 -0.00667 1.90498 A32 1.91382 0.00114 0.00348 -0.00532 -0.00191 1.91190 A33 1.90910 -0.00305 -0.00954 0.01573 0.00622 1.91531 A34 1.87218 -0.00101 -0.00386 -0.00072 -0.00460 1.86758 A35 1.93477 0.00346 0.01162 -0.00624 0.00529 1.94006 A36 1.92201 -0.00075 -0.00261 0.00380 0.00129 1.92330 A37 1.90901 -0.00312 -0.00964 0.01563 0.00604 1.91505 A38 1.91217 0.00040 0.00165 -0.00832 -0.00670 1.90546 A39 1.91360 0.00108 0.00325 -0.00531 -0.00212 1.91148 A40 1.93452 0.00340 0.01132 -0.00590 0.00534 1.93986 A41 1.92217 -0.00066 -0.00241 0.00388 0.00153 1.92370 A42 1.87205 -0.00103 -0.00396 -0.00050 -0.00448 1.86758 A43 1.85441 0.00033 0.00271 0.03242 0.03458 1.88899 A44 1.89081 -0.00476 -0.01236 0.01549 0.00295 1.89377 A45 1.80842 0.02183 0.05912 0.01999 0.08206 1.89048 A46 1.90979 -0.00986 -0.03302 -0.00438 -0.03722 1.87257 A47 1.91305 -0.00827 -0.02938 -0.00063 -0.03082 1.88223 A48 1.91881 -0.00766 -0.02297 -0.00399 -0.02644 1.89237 A49 1.92728 -0.00466 -0.01354 -0.00157 -0.01522 1.91205 A50 1.97879 0.00942 0.03961 -0.00709 0.03188 2.01066 D1 -1.04275 -0.00225 -0.00394 0.01475 0.00978 -1.03296 D2 3.13856 -0.00108 -0.00277 0.00009 -0.00283 3.13572 D3 1.03610 0.00000 -0.00218 -0.02252 -0.02462 1.01148 D4 2.10241 -0.00116 0.00003 0.01678 0.01595 2.11837 D5 0.00053 0.00001 0.00120 0.00212 0.00334 0.00387 D6 -2.10193 0.00109 0.00179 -0.02049 -0.01845 -2.12038 D7 0.00105 0.00004 0.00016 -0.00138 -0.00129 -0.00023 D8 -3.13711 0.00112 0.00397 0.00243 0.00688 -3.13023 D9 3.13908 -0.00107 -0.00381 -0.00359 -0.00795 3.13114 D10 0.00092 0.00002 0.00000 0.00022 0.00022 0.00114 D11 -1.10119 -0.00617 -0.02629 -0.04638 -0.07279 -1.17397 D12 1.01892 -0.00579 -0.02138 -0.01274 -0.03404 0.98489 D13 3.11154 -0.01307 -0.04697 -0.04639 -0.09457 3.01696 D14 1.01520 -0.00110 -0.01130 -0.01762 -0.02889 0.98631 D15 3.13531 -0.00072 -0.00639 0.01601 0.00986 -3.13802 D16 -1.05527 -0.00799 -0.03198 -0.01763 -0.05067 -1.10594 D17 3.11984 -0.00084 -0.00942 -0.02295 -0.03253 3.08731 D18 -1.04324 -0.00046 -0.00450 0.01068 0.00622 -1.03702 D19 1.04938 -0.00773 -0.03009 -0.02296 -0.05432 0.99506 D20 -1.01300 0.00831 0.02902 0.01968 0.04864 -0.96436 D21 -3.13673 0.00583 0.02009 0.02232 0.04247 -3.09425 D22 1.09638 0.00621 0.02202 0.03093 0.05299 1.14937 D23 1.04193 0.00023 0.00416 -0.00747 -0.00350 1.03843 D24 -1.08179 -0.00225 -0.00477 -0.00483 -0.00967 -1.09146 D25 -3.13187 -0.00187 -0.00284 0.00378 0.00085 -3.13101 D26 -3.13323 0.00186 0.00981 -0.01464 -0.00499 -3.13823 D27 1.02623 -0.00062 0.00088 -0.01200 -0.01116 1.01507 D28 -1.02385 -0.00024 0.00281 -0.00340 -0.00064 -1.02449 D29 1.04202 0.00238 0.00435 -0.01253 -0.00726 1.03476 D30 -2.10301 0.00131 0.00053 -0.01616 -0.01488 -2.11788 D31 -3.13966 0.00109 0.00273 0.00177 0.00465 -3.13501 D32 -0.00149 0.00002 -0.00109 -0.00187 -0.00297 -0.00446 D33 -1.03741 -0.00002 0.00198 0.02453 0.02644 -1.01097 D34 2.10075 -0.00109 -0.00184 0.02090 0.01883 2.11958 D35 -1.01837 0.00610 0.02319 0.01292 0.03609 -0.98229 D36 1.09919 0.00606 0.02537 0.04463 0.07011 1.16930 D37 -3.11449 0.01268 0.04502 0.04136 0.08766 -3.02683 D38 -3.13481 0.00104 0.00818 -0.01490 -0.00694 3.14144 D39 -1.01724 0.00100 0.01036 0.01681 0.02709 -0.99015 D40 1.05226 0.00762 0.03001 0.01354 0.04464 1.09690 D41 1.04398 0.00081 0.00656 -0.00992 -0.00337 1.04060 D42 -3.12164 0.00077 0.00874 0.02179 0.03065 -3.09099 D43 -1.05214 0.00740 0.02839 0.01852 0.04820 -1.00394 D44 3.13595 -0.00577 -0.01990 -0.02209 -0.04204 3.09391 D45 -1.09718 -0.00617 -0.02190 -0.03065 -0.05257 -1.14975 D46 1.01220 -0.00828 -0.02894 -0.01943 -0.04828 0.96392 D47 1.07999 0.00206 0.00383 0.00481 0.00873 1.08873 D48 3.13005 0.00167 0.00183 -0.00375 -0.00180 3.12825 D49 -1.04376 -0.00045 -0.00521 0.00747 0.00249 -1.04127 D50 -1.02729 0.00061 -0.00097 0.01174 0.01083 -1.01646 D51 1.02276 0.00021 -0.00296 0.00318 0.00029 1.02306 D52 3.13214 -0.00190 -0.01000 0.01440 0.00459 3.13673 D53 -0.00015 -0.00020 -0.00117 -0.00060 -0.00177 -0.00192 D54 -2.11206 0.00042 -0.00623 -0.01674 -0.02291 -2.13497 D55 2.11109 0.00372 0.00298 -0.01676 -0.01304 2.09805 D56 2.11419 -0.00035 0.00646 0.01861 0.02500 2.13919 D57 0.00228 0.00027 0.00140 0.00247 0.00386 0.00614 D58 -2.05775 0.00357 0.01061 0.00245 0.01373 -2.04403 D59 -2.10884 -0.00344 -0.00264 0.01635 0.01282 -2.09602 D60 2.06243 -0.00282 -0.00769 0.00022 -0.00832 2.05411 D61 0.00240 0.00048 0.00152 0.00020 0.00154 0.00394 D62 -2.31950 0.00595 0.02051 0.03103 0.05117 -2.26834 D63 1.86993 -0.00010 -0.00180 0.03378 0.03132 1.90124 D64 -0.22026 0.00270 0.00677 0.02296 0.02920 -0.19106 D65 2.30293 -0.00529 -0.01786 -0.02163 -0.03949 2.26344 D66 0.20366 -0.00183 -0.00405 -0.01505 -0.01897 0.18469 D67 -1.88683 0.00080 0.00416 -0.02827 -0.02378 -1.91061 D68 0.00051 -0.00007 -0.00030 -0.00026 -0.00053 -0.00003 D69 2.11070 0.00055 0.00272 -0.00417 -0.00149 2.10921 D70 -2.10366 0.00098 0.00336 -0.00602 -0.00273 -2.10639 D71 -2.10925 -0.00062 -0.00292 0.00314 0.00029 -2.10895 D72 0.00094 0.00000 0.00010 -0.00077 -0.00066 0.00028 D73 2.06977 0.00043 0.00074 -0.00263 -0.00190 2.06787 D74 2.10490 -0.00106 -0.00374 0.00551 0.00187 2.10677 D75 -2.06810 -0.00043 -0.00072 0.00161 0.00091 -2.06718 D76 0.00073 -0.00001 -0.00008 -0.00025 -0.00032 0.00041 D77 -0.32486 -0.00226 -0.00715 0.02190 0.01489 -0.30997 D78 -2.37080 -0.00034 0.00241 0.01807 0.02132 -2.34948 D79 1.73236 0.00012 -0.00414 0.03041 0.02561 1.75797 D80 0.33025 0.00200 0.00661 -0.02287 -0.01651 0.31374 D81 2.36987 -0.00133 -0.00998 -0.01917 -0.02943 2.34045 D82 -1.71705 0.00192 0.01465 -0.03228 -0.01811 -1.73516 Item Value Threshold Converged? Maximum Force 0.064635 0.000450 NO RMS Force 0.009261 0.000300 NO Maximum Displacement 0.222545 0.001800 NO RMS Displacement 0.040295 0.001200 NO Predicted change in Energy=-3.639326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.966587 -0.141292 -0.015394 2 6 0 -2.444169 -0.267583 0.003178 3 6 0 -3.302398 2.170612 -0.008414 4 6 0 -4.409569 1.117874 -0.021545 5 6 0 -1.942491 0.456015 -1.268890 6 1 0 -2.262053 -0.101808 -2.180066 7 6 0 -2.452928 1.914035 -1.277065 8 1 0 -3.052689 2.138309 -2.190448 9 1 0 -3.674129 3.220296 -0.006878 10 1 0 -2.074922 -1.318152 0.014271 11 6 0 -2.439529 1.927027 1.250668 12 1 0 -1.598667 2.646607 1.259270 13 1 0 -3.043001 2.123827 2.156593 14 6 0 -1.927758 0.473391 1.257697 15 1 0 -0.821673 0.439613 1.270232 16 1 0 -2.277736 -0.050756 2.166787 17 8 0 -1.286734 2.746249 -1.300774 18 8 0 -0.511001 0.550358 -1.283102 19 6 0 -0.146227 1.913794 -1.557559 20 1 0 0.630685 2.207630 -0.860617 21 1 0 0.111301 2.016812 -2.607479 22 1 0 -4.590563 -1.015266 -0.013457 23 1 0 -5.443509 1.408154 -0.024294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527759 0.000000 3 C 2.405430 2.584857 0.000000 4 C 1.334829 2.404766 1.527827 0.000000 5 C 2.454586 1.547072 2.525469 2.842605 0.000000 6 H 2.755503 2.197089 3.310934 3.280040 1.115135 7 C 2.847340 2.529536 1.548195 2.457366 1.544809 8 H 3.280647 3.312190 2.196513 2.754369 2.216286 9 H 3.374296 3.698405 1.113563 2.227390 3.497499 10 H 2.228066 1.113626 3.698471 3.374327 2.193561 11 C 2.865791 2.524394 1.545692 2.480788 2.959577 12 H 3.873525 3.284075 2.176303 3.446547 3.362812 13 H 3.271284 3.273322 2.180993 2.761111 3.965685 14 C 2.481012 1.545815 2.524526 2.865519 2.526690 15 H 3.446849 2.176706 3.284097 3.873205 2.775543 16 H 2.760857 2.180807 3.273516 3.270964 3.488995 17 O 4.143875 3.481829 2.462612 3.747016 2.382479 18 O 3.745201 2.461845 3.470152 4.136718 1.434665 19 C 4.603998 3.531975 3.525227 4.600969 2.331312 20 H 5.231323 4.040737 4.024521 5.224535 3.139439 21 H 5.292021 4.308645 4.293266 5.285206 2.906195 22 H 1.073863 2.272952 3.436454 2.140820 3.279187 23 H 2.140598 3.435824 2.272872 1.073919 3.835716 6 7 8 9 10 6 H 0.000000 7 C 2.217085 0.000000 8 H 2.375571 1.115473 0.000000 9 H 4.213440 2.193405 2.514928 0.000000 10 H 2.515875 3.501067 4.214729 4.812008 0.000000 11 C 3.989687 2.527802 3.501697 2.185910 3.491819 12 H 4.452291 2.774783 3.777976 2.497958 4.182841 13 H 4.936592 3.490302 4.347075 2.506227 4.168206 14 C 3.501546 2.962478 3.990880 3.492054 2.185725 15 H 3.777881 3.365060 4.454133 4.183265 2.497561 16 H 4.347181 3.968780 4.937413 4.168274 2.506143 17 O 3.136212 1.432882 2.068745 2.756545 4.343955 18 O 2.072690 2.372916 3.131301 4.331593 2.760499 19 C 2.987789 2.323692 2.983032 4.069109 4.078724 20 H 3.929679 3.125427 3.916695 4.503974 4.529557 21 H 3.209991 2.890646 3.193667 4.747734 4.772330 22 H 3.309163 3.840181 4.129089 4.333576 2.533961 23 H 4.129043 3.281604 3.307774 2.532759 4.333775 11 12 13 14 15 11 C 0.000000 12 H 1.106761 0.000000 13 H 1.106168 1.778929 0.000000 14 C 1.541108 2.197992 2.185341 0.000000 15 H 2.197781 2.339799 2.925151 1.106672 0.000000 16 H 2.185652 2.925831 2.305329 1.106191 1.778874 17 O 2.917177 2.580903 3.927502 3.481748 3.485244 18 O 3.469068 3.470005 4.551739 2.910118 2.574548 19 C 3.625679 3.252864 4.714906 3.629639 3.259730 20 H 3.736640 3.107512 4.754635 3.747062 3.126619 21 H 4.626024 4.274620 5.714670 4.634598 4.288897 22 H 3.857725 4.896998 4.118005 3.304915 4.238993 23 H 3.304338 4.238409 3.321278 3.857173 4.896451 16 17 18 19 20 16 H 0.000000 17 O 4.563913 0.000000 18 O 3.922298 2.328951 0.000000 19 C 4.719485 1.435157 1.437827 0.000000 20 H 4.767011 2.039692 2.056330 1.084278 0.000000 21 H 5.725028 2.047940 2.071647 1.085940 1.832402 22 H 3.321583 5.169281 4.550385 5.542181 6.194043 23 H 4.117204 4.549580 5.162368 5.537849 6.183400 21 22 23 21 H 0.000000 22 H 6.166845 0.000000 23 H 6.156234 2.569163 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 -1.997461 -0.657483 -0.769425 2 6 0 -0.812507 -1.291074 -0.042448 3 6 0 -0.799218 1.293730 -0.032488 4 6 0 -1.990322 0.677318 -0.764309 5 6 0 0.454393 -0.773120 -0.763641 6 1 0 0.503521 -1.185377 -1.798608 7 6 0 0.465223 0.771639 -0.757414 8 1 0 0.513870 1.190156 -1.790253 9 1 0 -0.798666 2.407258 -0.023683 10 1 0 -0.821806 -2.404661 -0.041769 11 6 0 -0.818228 0.766317 1.420316 12 1 0 0.064093 1.159235 1.960726 13 1 0 -1.714716 1.150861 1.941894 14 6 0 -0.826131 -0.774760 1.414528 15 1 0 0.051942 -1.180517 1.952183 16 1 0 -1.726635 -1.154420 1.932803 17 8 0 1.659545 1.160750 -0.067966 18 8 0 1.646121 -1.168162 -0.069384 19 6 0 2.474060 -0.006904 0.113213 20 1 0 2.828774 0.003412 1.137776 21 1 0 3.251032 0.008402 -0.645302 22 1 0 -2.754252 -1.269076 -1.223741 23 1 0 -2.741329 1.300033 -1.213214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0295352 1.1542505 1.0510555 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.1312658718 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product pm6 opt ex 2 jjr 115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000681 -0.000118 0.004464 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.109779609174 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9971 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 0.009413251 -0.006360455 -0.000537464 2 6 -0.001060611 -0.008259461 0.002429893 3 6 -0.006059213 0.006021252 0.002232486 4 6 0.003336009 0.010891726 -0.000593737 5 6 -0.008507002 -0.007945912 -0.005036622 6 1 0.005024183 0.000360922 0.001103244 7 6 -0.015746198 0.001071695 -0.004356883 8 1 0.003997479 0.002801703 0.001013407 9 1 -0.001604319 -0.003284205 -0.000618719 10 1 -0.003351185 0.001589895 -0.000722369 11 6 0.000477812 0.000344353 0.002616939 12 1 0.000040987 -0.001042783 -0.000245391 13 1 0.001021240 0.000605149 -0.000785055 14 6 0.000480391 0.000038889 0.002650422 15 1 -0.000576286 0.000812626 -0.000294775 16 1 0.001177883 0.000203088 -0.000770550 17 8 -0.001400331 0.003767696 0.001676936 18 8 0.004442126 -0.001715493 0.000049126 19 6 0.000251440 0.000698565 0.001835371 20 1 0.005759185 0.000491291 0.005356331 21 1 0.002677946 -0.001176738 -0.007684091 22 1 0.001395780 -0.003647491 0.000382537 23 1 -0.001190570 0.003733688 0.000298965 ------------------------------------------------------------------- Cartesian Forces: Max 0.015746198 RMS 0.004078798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013988515 RMS 0.002264406 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= -2.85D-02 DEPred=-3.64D-02 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 8.4853D-01 1.5544D+00 Trust test= 7.82D-01 RLast= 5.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00431 0.00442 0.00503 0.00587 0.00771 Eigenvalues --- 0.01112 0.02090 0.02964 0.03289 0.03634 Eigenvalues --- 0.04332 0.04525 0.04639 0.05013 0.05062 Eigenvalues --- 0.05114 0.05149 0.05597 0.06638 0.06699 Eigenvalues --- 0.07575 0.07759 0.07900 0.07903 0.08462 Eigenvalues --- 0.08658 0.08779 0.09573 0.09679 0.10754 Eigenvalues --- 0.11395 0.11791 0.12106 0.15383 0.15990 Eigenvalues --- 0.16189 0.19090 0.19539 0.21541 0.23947 Eigenvalues --- 0.25356 0.25807 0.27030 0.27156 0.27572 Eigenvalues --- 0.29635 0.29793 0.30362 0.31281 0.31461 Eigenvalues --- 0.31514 0.31580 0.31581 0.31582 0.31582 Eigenvalues --- 0.31590 0.34775 0.37230 0.37230 0.37314 Eigenvalues --- 0.38336 0.39385 0.47774 RFO step: Lambda=-4.27241453D-03 EMin= 4.30820991D-03 Quartic linear search produced a step of -0.02731. Iteration 1 RMS(Cart)= 0.03581102 RMS(Int)= 0.00066631 Iteration 2 RMS(Cart)= 0.00094282 RMS(Int)= 0.00016768 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00016768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88705 -0.00571 -0.00055 -0.02291 -0.02344 2.86361 R2 2.52246 0.01399 0.00484 0.01523 0.02011 2.54257 R3 2.02931 0.00216 -0.00042 0.00504 0.00462 2.03393 R4 2.92354 0.00237 -0.00050 0.01115 0.01062 2.93416 R5 2.10445 -0.00262 0.00029 -0.00849 -0.00819 2.09625 R6 2.92117 0.00283 -0.00052 0.01216 0.01157 2.93274 R7 2.88718 -0.00607 -0.00054 -0.02371 -0.02422 2.86295 R8 2.92566 0.00175 -0.00053 0.01046 0.01000 2.93567 R9 2.10433 -0.00256 0.00030 -0.00833 -0.00803 2.09630 R10 2.92093 0.00287 -0.00052 0.01217 0.01163 2.93257 R11 2.02941 0.00215 -0.00042 0.00504 0.00462 2.03404 R12 2.10730 -0.00252 0.00019 -0.00795 -0.00775 2.09955 R13 2.91927 0.00787 -0.00113 0.03692 0.03604 2.95531 R14 2.71112 0.00579 -0.00043 0.01415 0.01377 2.72489 R15 2.10794 -0.00242 0.00017 -0.00762 -0.00744 2.10049 R16 2.70775 0.00533 -0.00044 0.01327 0.01288 2.72063 R17 2.09148 -0.00065 0.00046 -0.00309 -0.00263 2.08885 R18 2.09036 -0.00109 0.00046 -0.00456 -0.00411 2.08625 R19 2.91227 0.00204 -0.00068 0.01028 0.00949 2.92176 R20 2.09131 -0.00060 0.00046 -0.00297 -0.00251 2.08880 R21 2.09040 -0.00110 0.00046 -0.00459 -0.00413 2.08626 R22 2.71205 0.00778 0.00832 0.00477 0.01296 2.72502 R23 2.71710 0.00311 0.00428 -0.01049 -0.00636 2.71074 R24 2.04899 0.00770 -0.00066 0.02054 0.01988 2.06887 R25 2.05213 0.00795 -0.00072 0.02133 0.02061 2.07274 A1 1.99187 0.00034 -0.00119 0.01220 0.01103 2.00290 A2 2.10799 -0.00348 0.00163 -0.02654 -0.02502 2.08297 A3 2.18328 0.00313 -0.00044 0.01414 0.01358 2.19686 A4 1.84885 -0.00024 0.00091 -0.00594 -0.00505 1.84380 A5 1.99163 -0.00002 -0.00141 -0.00743 -0.00879 1.98284 A6 1.87879 -0.00051 0.00041 -0.00344 -0.00316 1.87562 A7 1.91974 0.00036 -0.00008 0.01027 0.01009 1.92983 A8 1.91216 -0.00075 0.00021 -0.01286 -0.01255 1.89961 A9 1.91065 0.00105 0.00001 0.01774 0.01777 1.92842 A10 1.85082 -0.00049 0.00088 -0.00794 -0.00706 1.84376 A11 1.99064 0.00004 -0.00139 -0.00661 -0.00793 1.98272 A12 1.87859 -0.00030 0.00040 -0.00330 -0.00308 1.87551 A13 1.91826 0.00066 -0.00006 0.01137 0.01116 1.92942 A14 1.91249 -0.00096 0.00021 -0.01274 -0.01238 1.90011 A15 1.91111 0.00094 0.00000 0.01752 0.01753 1.92863 A16 1.99265 0.00005 -0.00121 0.01135 0.01020 2.00285 A17 2.18279 0.00329 -0.00043 0.01465 0.01411 2.19690 A18 2.10769 -0.00335 0.00164 -0.02618 -0.02462 2.08306 A19 1.92299 0.00157 -0.00014 0.02580 0.02504 1.94803 A20 1.91628 -0.00043 -0.00013 0.00031 0.00018 1.91645 A21 1.94170 -0.00130 -0.00040 -0.02787 -0.02843 1.91327 A22 1.95316 0.00073 -0.00070 0.02524 0.02402 1.97718 A23 1.88676 -0.00082 -0.00020 -0.02308 -0.02297 1.86379 A24 1.84167 0.00015 0.00161 -0.00263 -0.00109 1.84058 A25 1.91068 0.00078 -0.00004 0.00479 0.00452 1.91520 A26 1.92053 0.00129 -0.00008 0.02767 0.02686 1.94739 A27 1.94321 -0.00098 -0.00040 -0.02628 -0.02689 1.91632 A28 1.95169 0.00072 -0.00068 0.02694 0.02556 1.97726 A29 1.85390 -0.00177 0.00136 -0.01646 -0.01515 1.83875 A30 1.88313 -0.00018 -0.00014 -0.01891 -0.01858 1.86455 A31 1.90498 -0.00016 0.00018 -0.00425 -0.00406 1.90092 A32 1.91190 -0.00031 0.00005 0.00377 0.00376 1.91566 A33 1.91531 0.00115 -0.00017 0.00723 0.00704 1.92235 A34 1.86758 0.00012 0.00013 -0.00305 -0.00290 1.86468 A35 1.94006 -0.00071 -0.00014 -0.00993 -0.01003 1.93003 A36 1.92330 -0.00012 -0.00004 0.00601 0.00588 1.92918 A37 1.91505 0.00112 -0.00016 0.00721 0.00697 1.92202 A38 1.90546 -0.00034 0.00018 -0.00484 -0.00462 1.90084 A39 1.91148 -0.00012 0.00006 0.00435 0.00435 1.91584 A40 1.93986 -0.00053 -0.00015 -0.00982 -0.00991 1.92995 A41 1.92370 -0.00029 -0.00004 0.00582 0.00571 1.92940 A42 1.86758 0.00012 0.00012 -0.00293 -0.00279 1.86479 A43 1.88899 0.00169 -0.00094 0.01880 0.01776 1.90675 A44 1.89377 0.00141 -0.00008 0.01342 0.01316 1.90693 A45 1.89048 -0.00134 -0.00224 -0.00038 -0.00287 1.88761 A46 1.87257 0.00167 0.00102 0.00651 0.00754 1.88011 A47 1.88223 0.00200 0.00084 0.01268 0.01349 1.89572 A48 1.89237 -0.00106 0.00072 -0.01399 -0.01315 1.87923 A49 1.91205 -0.00154 0.00042 -0.01378 -0.01346 1.89859 A50 2.01066 0.00023 -0.00087 0.00923 0.00818 2.01885 D1 -1.03296 -0.00002 -0.00027 0.00372 0.00339 -1.02958 D2 3.13572 -0.00029 0.00008 -0.00051 -0.00045 3.13527 D3 1.01148 -0.00125 0.00067 -0.01581 -0.01507 0.99641 D4 2.11837 0.00048 -0.00044 0.02480 0.02417 2.14254 D5 0.00387 0.00020 -0.00009 0.02057 0.02034 0.02420 D6 -2.12038 -0.00076 0.00050 0.00527 0.00572 -2.11465 D7 -0.00023 -0.00005 0.00004 0.00191 0.00200 0.00177 D8 -3.13023 0.00052 -0.00019 0.01976 0.01995 -3.11028 D9 3.13114 -0.00061 0.00022 -0.02048 -0.02061 3.11053 D10 0.00114 -0.00004 -0.00001 -0.00264 -0.00266 -0.00152 D11 -1.17397 -0.00207 0.00199 -0.06373 -0.06194 -1.23591 D12 0.98489 -0.00038 0.00093 -0.01417 -0.01324 0.97164 D13 3.01696 -0.00123 0.00258 -0.03379 -0.03099 2.98597 D14 0.98631 -0.00203 0.00079 -0.07046 -0.06991 0.91640 D15 -3.13802 -0.00033 -0.00027 -0.02090 -0.02122 3.12395 D16 -1.10594 -0.00119 0.00138 -0.04052 -0.03897 -1.14491 D17 3.08731 -0.00098 0.00089 -0.05025 -0.04962 3.03769 D18 -1.03702 0.00072 -0.00017 -0.00069 -0.00092 -1.03794 D19 0.99506 -0.00014 0.00148 -0.02031 -0.01868 0.97638 D20 -0.96436 0.00071 -0.00133 0.01667 0.01533 -0.94904 D21 -3.09425 0.00087 -0.00116 0.02734 0.02614 -3.06811 D22 1.14937 0.00099 -0.00145 0.03116 0.02969 1.17906 D23 1.03843 -0.00023 0.00010 0.00120 0.00140 1.03984 D24 -1.09146 -0.00006 0.00026 0.01187 0.01222 -1.07923 D25 -3.13101 0.00005 -0.00002 0.01569 0.01577 -3.11525 D26 -3.13823 0.00041 0.00014 0.01689 0.01703 -3.12120 D27 1.01507 0.00057 0.00030 0.02756 0.02785 1.04292 D28 -1.02449 0.00068 0.00002 0.03138 0.03139 -0.99310 D29 1.03476 -0.00018 0.00020 -0.00716 -0.00682 1.02793 D30 -2.11788 -0.00068 0.00041 -0.02388 -0.02324 -2.14113 D31 -3.13501 0.00032 -0.00013 -0.00245 -0.00252 -3.13753 D32 -0.00446 -0.00017 0.00008 -0.01917 -0.01894 -0.02340 D33 -1.01097 0.00132 -0.00072 0.01319 0.01241 -0.99856 D34 2.11958 0.00083 -0.00051 -0.00353 -0.00401 2.11556 D35 -0.98229 -0.00014 -0.00099 0.00872 0.00769 -0.97460 D36 1.16930 0.00214 -0.00191 0.06402 0.06234 1.23164 D37 -3.02683 0.00213 -0.00239 0.04168 0.03909 -2.98774 D38 3.14144 -0.00027 0.00019 0.01505 0.01525 -3.12649 D39 -0.99015 0.00201 -0.00074 0.07035 0.06990 -0.92026 D40 1.09690 0.00200 -0.00122 0.04801 0.04665 1.14355 D41 1.04060 -0.00123 0.00009 -0.00566 -0.00553 1.03508 D42 -3.09099 0.00105 -0.00084 0.04964 0.04912 -3.04187 D43 -1.00394 0.00104 -0.00132 0.02730 0.02587 -0.97807 D44 3.09391 -0.00094 0.00115 -0.02768 -0.02648 3.06744 D45 -1.14975 -0.00107 0.00144 -0.03164 -0.03017 -1.17992 D46 0.96392 -0.00069 0.00132 -0.01725 -0.01592 0.94800 D47 1.08873 0.00030 -0.00024 -0.00996 -0.01031 1.07841 D48 3.12825 0.00017 0.00005 -0.01392 -0.01400 3.11425 D49 -1.04127 0.00055 -0.00007 0.00046 0.00025 -1.04102 D50 -1.01646 -0.00050 -0.00030 -0.02694 -0.02722 -1.04368 D51 1.02306 -0.00063 -0.00001 -0.03090 -0.03090 0.99215 D52 3.13673 -0.00025 -0.00013 -0.01652 -0.01666 3.12007 D53 -0.00192 0.00025 0.00005 0.00393 0.00403 0.00211 D54 -2.13497 -0.00241 0.00063 -0.05256 -0.05213 -2.18711 D55 2.09805 -0.00152 0.00036 -0.03434 -0.03402 2.06403 D56 2.13919 0.00245 -0.00068 0.05440 0.05390 2.19309 D57 0.00614 -0.00021 -0.00011 -0.00209 -0.00226 0.00388 D58 -2.04403 0.00068 -0.00037 0.01614 0.01586 -2.02817 D59 -2.09602 0.00193 -0.00035 0.03835 0.03815 -2.05787 D60 2.05411 -0.00073 0.00023 -0.01814 -0.01801 2.03610 D61 0.00394 0.00017 -0.00004 0.00009 0.00011 0.00405 D62 -2.26834 0.00095 -0.00140 0.03634 0.03482 -2.23351 D63 1.90124 0.00035 -0.00086 0.03663 0.03544 1.93668 D64 -0.19106 -0.00017 -0.00080 0.02027 0.01966 -0.17140 D65 2.26344 -0.00109 0.00108 -0.03995 -0.03844 2.22500 D66 0.18469 -0.00042 0.00052 -0.02124 -0.02086 0.16383 D67 -1.91061 -0.00022 0.00065 -0.03406 -0.03316 -1.94377 D68 -0.00003 0.00014 0.00001 0.00116 0.00117 0.00114 D69 2.10921 0.00011 0.00004 -0.00648 -0.00644 2.10277 D70 -2.10639 -0.00025 0.00007 -0.01257 -0.01251 -2.11889 D71 -2.10895 0.00003 -0.00001 0.00812 0.00810 -2.10085 D72 0.00028 0.00001 0.00002 0.00048 0.00050 0.00078 D73 2.06787 -0.00036 0.00005 -0.00560 -0.00557 2.06230 D74 2.10677 0.00041 -0.00005 0.01430 0.01426 2.12103 D75 -2.06718 0.00039 -0.00002 0.00667 0.00665 -2.06053 D76 0.00041 0.00002 0.00001 0.00058 0.00059 0.00100 D77 -0.30997 0.00042 -0.00041 0.03369 0.03356 -0.27641 D78 -2.34948 0.00147 -0.00058 0.04686 0.04651 -2.30297 D79 1.75797 -0.00103 -0.00070 0.02412 0.02341 1.78138 D80 0.31374 -0.00046 0.00045 -0.03514 -0.03478 0.27896 D81 2.34045 0.00023 0.00080 -0.03510 -0.03434 2.30610 D82 -1.73516 -0.00124 0.00049 -0.04244 -0.04183 -1.77699 Item Value Threshold Converged? Maximum Force 0.013989 0.000450 NO RMS Force 0.002264 0.000300 NO Maximum Displacement 0.212679 0.001800 NO RMS Displacement 0.036117 0.001200 NO Predicted change in Energy=-2.255962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.961152 -0.145463 -0.006939 2 6 0 -2.452115 -0.283670 -0.009200 3 6 0 -3.326192 2.180348 -0.016864 4 6 0 -4.410833 1.122636 -0.009630 5 6 0 -1.967207 0.441715 -1.293542 6 1 0 -2.237912 -0.124536 -2.210314 7 6 0 -2.491193 1.915188 -1.299748 8 1 0 -3.059817 2.175527 -2.218659 9 1 0 -3.717903 3.218199 -0.014855 10 1 0 -2.102406 -1.336357 -0.000502 11 6 0 -2.428940 1.935628 1.225426 12 1 0 -1.583435 2.647275 1.202543 13 1 0 -3.000305 2.147341 2.146037 14 6 0 -1.912748 0.478222 1.230604 15 1 0 -0.807771 0.457359 1.211127 16 1 0 -2.226297 -0.040615 2.153273 17 8 0 -1.310870 2.739513 -1.292352 18 8 0 -0.529073 0.545313 -1.277466 19 6 0 -0.150460 1.910148 -1.504526 20 1 0 0.593988 2.178774 -0.748072 21 1 0 0.171418 2.018504 -2.547469 22 1 0 -4.571896 -1.031127 0.025190 23 1 0 -5.443227 1.425824 0.018655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515355 0.000000 3 C 2.410948 2.614469 0.000000 4 C 1.345472 2.411280 1.515009 0.000000 5 C 2.444574 1.552692 2.549429 2.843130 0.000000 6 H 2.797294 2.217230 3.362746 3.334671 1.111032 7 C 2.842256 2.549905 1.553488 2.444905 1.563880 8 H 3.330331 3.361348 2.217855 2.795288 2.248497 9 H 3.372456 3.723619 1.109314 2.207162 3.522618 10 H 2.207534 1.109289 3.723591 3.372767 2.202674 11 C 2.863100 2.539709 1.551848 2.472694 2.964822 12 H 3.862094 3.288367 2.177654 3.433375 3.352941 13 H 3.288691 3.294749 2.187563 2.772455 3.975821 14 C 2.473148 1.551937 2.539928 2.862495 2.524997 15 H 3.433788 2.177657 3.289240 3.861981 2.760055 16 H 2.772586 2.187774 3.294228 3.286867 3.490029 17 O 4.123029 3.476860 2.449706 3.724169 2.389698 18 O 3.724322 2.448224 3.476540 4.124168 1.441950 19 C 4.581450 3.513752 3.517303 4.583194 2.345502 20 H 5.167268 3.986013 3.987791 5.168070 3.142393 21 H 5.311797 4.315755 4.320120 5.314154 2.938080 22 H 1.076309 2.247966 3.444868 2.160057 3.269973 23 H 2.160126 3.445272 2.247755 1.076365 3.843572 6 7 8 9 10 6 H 0.000000 7 C 2.248056 0.000000 8 H 2.442516 1.111534 0.000000 9 H 4.264304 2.203090 2.525271 0.000000 10 H 2.523914 3.523030 4.262650 4.832599 0.000000 11 C 4.010620 2.526024 3.509598 2.201071 3.509332 12 H 4.445094 2.760695 3.755911 2.522690 4.193563 13 H 4.971967 3.490920 4.365193 2.516176 4.189272 14 C 3.508413 2.966842 4.011736 3.509591 2.200974 15 H 3.753687 3.356139 4.448286 4.194537 2.522210 16 H 4.364409 3.977272 4.971904 4.188740 2.516553 17 O 3.147195 1.439697 2.057897 2.766757 4.348347 18 O 2.058891 2.393108 3.154061 4.348234 2.765267 19 C 2.999255 2.349678 3.007452 4.081270 4.075780 20 H 3.932308 3.145181 3.938645 4.495599 4.492833 21 H 3.242093 2.942275 3.251715 4.793769 4.786691 22 H 3.356615 3.842598 4.195697 4.334476 2.488414 23 H 4.200710 3.269889 3.353845 2.488066 4.334870 11 12 13 14 15 11 C 0.000000 12 H 1.105370 0.000000 13 H 1.103995 1.774158 0.000000 14 C 1.546129 2.194089 2.192432 0.000000 15 H 2.194009 2.323243 2.921866 1.105346 0.000000 16 H 2.192602 2.922655 2.320839 1.104003 1.774214 17 O 2.869759 2.511434 3.876516 3.441076 3.424725 18 O 3.436122 3.417655 4.515955 2.865218 2.505695 19 C 3.555947 3.150396 4.637293 3.554857 3.149195 20 H 3.618274 2.960669 4.614737 3.618115 2.960854 21 H 4.582954 4.187774 5.666165 4.581490 4.186052 22 H 3.851553 4.883411 4.131652 3.286674 4.217900 23 H 3.286658 4.218000 3.318766 3.851111 4.883377 16 17 18 19 20 16 H 0.000000 17 O 4.521001 0.000000 18 O 3.872189 2.329365 0.000000 19 C 4.636170 1.442018 1.434461 0.000000 20 H 4.614921 2.058920 2.051760 1.094799 0.000000 21 H 5.664449 2.071799 2.067338 1.096849 1.855285 22 H 3.318386 5.156349 4.530618 5.526321 6.130885 23 H 4.129852 4.529999 5.157920 5.528837 6.132109 21 22 23 21 H 0.000000 22 H 6.198214 0.000000 23 H 6.201654 2.606889 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 -1.998967 -0.670970 -0.732139 2 6 0 -0.807396 -1.307391 -0.045532 3 6 0 -0.810323 1.307052 -0.034125 4 6 0 -2.000973 0.674482 -0.725109 5 6 0 0.442367 -0.777407 -0.799230 6 1 0 0.521218 -1.213353 -1.818115 7 6 0 0.440383 0.786464 -0.794421 8 1 0 0.514205 1.229143 -1.811324 9 1 0 -0.833386 2.416125 -0.035918 10 1 0 -0.828210 -2.416426 -0.056922 11 6 0 -0.774656 0.766491 1.420094 12 1 0 0.129845 1.153398 1.924101 13 1 0 -1.643346 1.150920 1.982587 14 6 0 -0.773905 -0.779624 1.413525 15 1 0 0.130592 -1.169827 1.914938 16 1 0 -1.642709 -1.169894 1.971818 17 8 0 1.634816 1.166974 -0.086416 18 8 0 1.636161 -1.162390 -0.087989 19 6 0 2.449988 -0.002053 0.133328 20 1 0 2.752780 -0.004240 1.185420 21 1 0 3.268591 -0.000385 -0.596715 22 1 0 -2.766609 -1.300628 -1.147708 23 1 0 -2.769889 1.306228 -1.135264 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0143816 1.1684536 1.0584469 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.2557067835 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product pm6 opt ex 2 jjr 115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000207 -0.006162 -0.002010 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.112053702088 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002003671 0.003984252 0.001064019 2 6 0.001300680 0.000410319 0.000264339 3 6 0.001508179 0.000661858 0.000090641 4 6 0.000870184 -0.004478621 0.000752521 5 6 -0.004696543 0.000538791 -0.001369941 6 1 0.001941096 0.001353888 0.001727619 7 6 -0.003118210 -0.004091552 -0.001190518 8 1 0.002448491 0.000131371 0.001916257 9 1 0.000000283 -0.001303550 -0.000186300 10 1 -0.000853031 0.000978114 -0.000194531 11 6 0.000128799 -0.001046538 0.000219204 12 1 0.000452854 -0.000158332 -0.000324159 13 1 0.000226877 -0.000025244 -0.000661604 14 6 -0.000611535 0.000917889 0.000190413 15 1 0.000269664 0.000398806 -0.000305288 16 1 0.000155282 0.000170343 -0.000681276 17 8 0.002800439 0.000418698 -0.001179114 18 8 0.000122191 -0.001705808 -0.000695898 19 6 -0.001686420 0.002013958 0.001573311 20 1 0.001398748 0.000840739 0.001363125 21 1 0.000576593 0.000454287 -0.001654186 22 1 -0.000366447 -0.000938802 -0.000385704 23 1 -0.000864504 0.000475135 -0.000332930 ------------------------------------------------------------------- Cartesian Forces: Max 0.004696543 RMS 0.001509405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003342072 RMS 0.000752765 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.27D-03 DEPred=-2.26D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 1.4270D+00 8.5153D-01 Trust test= 1.01D+00 RLast= 2.84D-01 DXMaxT set to 8.52D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00438 0.00443 0.00503 0.00555 0.00771 Eigenvalues --- 0.01102 0.01994 0.02626 0.03280 0.03668 Eigenvalues --- 0.04185 0.04425 0.04531 0.05028 0.05078 Eigenvalues --- 0.05168 0.05190 0.05617 0.06797 0.06837 Eigenvalues --- 0.07759 0.07798 0.07966 0.07971 0.08388 Eigenvalues --- 0.08771 0.08810 0.09545 0.09729 0.10919 Eigenvalues --- 0.11442 0.11774 0.12091 0.15181 0.15918 Eigenvalues --- 0.16154 0.19075 0.19533 0.21830 0.24432 Eigenvalues --- 0.25238 0.25803 0.27185 0.27392 0.27605 Eigenvalues --- 0.29521 0.29797 0.30018 0.31411 0.31461 Eigenvalues --- 0.31520 0.31580 0.31581 0.31582 0.31582 Eigenvalues --- 0.32286 0.35384 0.37226 0.37230 0.37514 Eigenvalues --- 0.38475 0.40254 0.49326 RFO step: Lambda=-6.66946106D-04 EMin= 4.38198571D-03 Quartic linear search produced a step of 0.08662. Iteration 1 RMS(Cart)= 0.02665019 RMS(Int)= 0.00044072 Iteration 2 RMS(Cart)= 0.00054800 RMS(Int)= 0.00009773 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86361 0.00119 -0.00203 0.00188 -0.00010 2.86350 R2 2.54257 -0.00334 0.00174 -0.01301 -0.01119 2.53138 R3 2.03393 0.00097 0.00040 0.00322 0.00362 2.03755 R4 2.93416 -0.00039 0.00092 -0.00035 0.00057 2.93474 R5 2.09625 -0.00120 -0.00071 -0.00476 -0.00547 2.09078 R6 2.93274 -0.00073 0.00100 -0.00103 -0.00004 2.93269 R7 2.86295 0.00144 -0.00210 0.00268 0.00060 2.86355 R8 2.93567 -0.00055 0.00087 -0.00171 -0.00086 2.93481 R9 2.09630 -0.00122 -0.00070 -0.00482 -0.00552 2.09078 R10 2.93257 -0.00078 0.00101 -0.00097 0.00001 2.93257 R11 2.03404 0.00095 0.00040 0.00317 0.00357 2.03761 R12 2.09955 -0.00259 -0.00067 -0.00946 -0.01013 2.08942 R13 2.95531 -0.00324 0.00312 -0.00899 -0.00583 2.94947 R14 2.72489 0.00137 0.00119 0.00486 0.00606 2.73095 R15 2.10049 -0.00281 -0.00064 -0.01018 -0.01082 2.08967 R16 2.72063 0.00247 0.00112 0.00745 0.00859 2.72922 R17 2.08885 0.00025 -0.00023 0.00061 0.00038 2.08922 R18 2.08625 -0.00067 -0.00036 -0.00267 -0.00302 2.08322 R19 2.92176 -0.00230 0.00082 -0.00510 -0.00435 2.91741 R20 2.08880 0.00027 -0.00022 0.00067 0.00045 2.08925 R21 2.08626 -0.00069 -0.00036 -0.00274 -0.00310 2.08317 R22 2.72502 -0.00158 0.00112 -0.00885 -0.00777 2.71725 R23 2.71074 0.00222 -0.00055 0.00879 0.00820 2.71894 R24 2.06887 0.00210 0.00172 0.00767 0.00939 2.07826 R25 2.07274 0.00179 0.00179 0.00682 0.00861 2.08135 A1 2.00290 -0.00027 0.00096 -0.00086 0.00002 2.00292 A2 2.08297 -0.00010 -0.00217 -0.00207 -0.00461 2.07836 A3 2.19686 0.00037 0.00118 0.00419 0.00500 2.20186 A4 1.84380 0.00063 -0.00044 0.00829 0.00785 1.85165 A5 1.98284 -0.00033 -0.00076 -0.00540 -0.00618 1.97666 A6 1.87562 0.00033 -0.00027 0.00259 0.00237 1.87799 A7 1.92983 -0.00001 0.00087 -0.00111 -0.00022 1.92961 A8 1.89961 -0.00069 -0.00109 -0.00762 -0.00870 1.89091 A9 1.92842 0.00008 0.00154 0.00321 0.00471 1.93313 A10 1.84376 0.00065 -0.00061 0.00756 0.00693 1.85070 A11 1.98272 -0.00031 -0.00069 -0.00506 -0.00575 1.97696 A12 1.87551 0.00028 -0.00027 0.00373 0.00351 1.87902 A13 1.92942 -0.00010 0.00097 -0.00132 -0.00033 1.92908 A14 1.90011 -0.00060 -0.00107 -0.00793 -0.00899 1.89111 A15 1.92863 0.00008 0.00152 0.00297 0.00446 1.93309 A16 2.00285 -0.00018 0.00088 -0.00068 0.00020 2.00305 A17 2.19690 0.00031 0.00122 0.00380 0.00478 2.20168 A18 2.08306 -0.00012 -0.00213 -0.00224 -0.00462 2.07845 A19 1.94803 0.00059 0.00217 0.01259 0.01461 1.96263 A20 1.91645 0.00009 0.00002 -0.00095 -0.00099 1.91546 A21 1.91327 -0.00035 -0.00246 -0.00756 -0.00992 1.90335 A22 1.97718 -0.00016 0.00208 0.00594 0.00790 1.98508 A23 1.86379 -0.00022 -0.00199 -0.01033 -0.01222 1.85157 A24 1.84058 0.00000 -0.00009 -0.00135 -0.00162 1.83896 A25 1.91520 -0.00003 0.00039 -0.00101 -0.00063 1.91457 A26 1.94739 0.00058 0.00233 0.01114 0.01331 1.96071 A27 1.91632 -0.00050 -0.00233 -0.00858 -0.01087 1.90546 A28 1.97726 -0.00021 0.00221 0.00487 0.00692 1.98418 A29 1.83875 0.00054 -0.00131 0.00325 0.00180 1.84055 A30 1.86455 -0.00042 -0.00161 -0.01102 -0.01249 1.85206 A31 1.90092 0.00005 -0.00035 -0.00138 -0.00175 1.89917 A32 1.91566 -0.00002 0.00033 0.00105 0.00137 1.91704 A33 1.92235 -0.00014 0.00061 -0.00169 -0.00111 1.92125 A34 1.86468 0.00012 -0.00025 0.00294 0.00269 1.86737 A35 1.93003 -0.00006 -0.00087 -0.00455 -0.00543 1.92460 A36 1.92918 0.00007 0.00051 0.00372 0.00424 1.93342 A37 1.92202 -0.00007 0.00060 -0.00169 -0.00109 1.92093 A38 1.90084 0.00009 -0.00040 -0.00105 -0.00147 1.89937 A39 1.91584 -0.00010 0.00038 0.00078 0.00114 1.91698 A40 1.92995 -0.00014 -0.00086 -0.00429 -0.00517 1.92478 A41 1.92940 0.00010 0.00049 0.00345 0.00395 1.93335 A42 1.86479 0.00013 -0.00024 0.00290 0.00267 1.86746 A43 1.90675 0.00030 0.00154 0.00736 0.00843 1.91518 A44 1.90693 0.00016 0.00114 0.00720 0.00784 1.91476 A45 1.88761 -0.00083 -0.00025 -0.00043 -0.00113 1.88648 A46 1.88011 0.00020 0.00065 -0.00018 0.00057 1.88069 A47 1.89572 -0.00022 0.00117 -0.00175 -0.00048 1.89524 A48 1.87923 0.00076 -0.00114 0.00341 0.00235 1.88157 A49 1.89859 0.00017 -0.00117 0.00013 -0.00090 1.89769 A50 2.01885 -0.00014 0.00071 -0.00114 -0.00045 2.01839 D1 -1.02958 0.00040 0.00029 0.00698 0.00722 -1.02235 D2 3.13527 0.00018 -0.00004 0.00591 0.00584 3.14111 D3 0.99641 0.00007 -0.00130 0.00349 0.00218 0.99860 D4 2.14254 0.00007 0.00209 -0.03521 -0.03307 2.10946 D5 0.02420 -0.00015 0.00176 -0.03627 -0.03446 -0.01026 D6 -2.11465 -0.00027 0.00050 -0.03869 -0.03811 -2.15277 D7 0.00177 -0.00003 0.00017 -0.00448 -0.00430 -0.00253 D8 -3.11028 -0.00032 0.00173 -0.03999 -0.03837 3.13454 D9 3.11053 0.00032 -0.00178 0.04077 0.03912 -3.13354 D10 -0.00152 0.00003 -0.00023 0.00525 0.00504 0.00353 D11 -1.23591 -0.00035 -0.00536 -0.01875 -0.02416 -1.26007 D12 0.97164 -0.00006 -0.00115 -0.00239 -0.00347 0.96817 D13 2.98597 -0.00021 -0.00268 -0.00885 -0.01155 2.97442 D14 0.91640 -0.00036 -0.00606 -0.02071 -0.02682 0.88958 D15 3.12395 -0.00007 -0.00184 -0.00435 -0.00614 3.11781 D16 -1.14491 -0.00022 -0.00338 -0.01082 -0.01421 -1.15912 D17 3.03769 -0.00072 -0.00430 -0.02238 -0.02675 3.01094 D18 -1.03794 -0.00043 -0.00008 -0.00602 -0.00607 -1.04401 D19 0.97638 -0.00058 -0.00162 -0.01249 -0.01414 0.96224 D20 -0.94904 -0.00017 0.00133 -0.00005 0.00125 -0.94778 D21 -3.06811 -0.00001 0.00226 0.00699 0.00924 -3.05887 D22 1.17906 -0.00016 0.00257 0.00367 0.00623 1.18529 D23 1.03984 0.00039 0.00012 0.00718 0.00730 1.04714 D24 -1.07923 0.00054 0.00106 0.01422 0.01528 -1.06395 D25 -3.11525 0.00040 0.00137 0.01090 0.01227 -3.10298 D26 -3.12120 -0.00003 0.00148 0.00288 0.00434 -3.11686 D27 1.04292 0.00013 0.00241 0.00992 0.01232 1.05524 D28 -0.99310 -0.00002 0.00272 0.00660 0.00931 -0.98379 D29 1.02793 -0.00029 -0.00059 -0.00083 -0.00137 1.02656 D30 -2.14113 -0.00002 -0.00201 0.03230 0.03028 -2.11085 D31 -3.13753 -0.00016 -0.00022 -0.00032 -0.00050 -3.13803 D32 -0.02340 0.00011 -0.00164 0.03281 0.03115 0.00774 D33 -0.99856 -0.00005 0.00107 0.00284 0.00392 -0.99464 D34 2.11556 0.00022 -0.00035 0.03597 0.03557 2.15113 D35 -0.97460 0.00022 0.00067 0.00451 0.00514 -0.96946 D36 1.23164 0.00036 0.00540 0.01831 0.02375 1.25539 D37 -2.98774 -0.00012 0.00339 0.00603 0.00944 -2.97830 D38 -3.12649 0.00025 0.00132 0.00665 0.00794 -3.11855 D39 -0.92026 0.00038 0.00605 0.02045 0.02656 -0.89370 D40 1.14355 -0.00010 0.00404 0.00817 0.01224 1.15579 D41 1.03508 0.00060 -0.00048 0.00895 0.00845 1.04353 D42 -3.04187 0.00073 0.00425 0.02275 0.02706 -3.01481 D43 -0.97807 0.00025 0.00224 0.01048 0.01275 -0.96532 D44 3.06744 -0.00002 -0.00229 -0.00776 -0.01005 3.05738 D45 -1.17992 0.00014 -0.00261 -0.00443 -0.00705 -1.18696 D46 0.94800 0.00012 -0.00138 -0.00020 -0.00157 0.94644 D47 1.07841 -0.00062 -0.00089 -0.01457 -0.01546 1.06295 D48 3.11425 -0.00046 -0.00121 -0.01124 -0.01245 3.10180 D49 -1.04102 -0.00048 0.00002 -0.00701 -0.00697 -1.04799 D50 -1.04368 -0.00016 -0.00236 -0.00966 -0.01201 -1.05569 D51 0.99215 0.00000 -0.00268 -0.00633 -0.00900 0.98315 D52 3.12007 -0.00002 -0.00144 -0.00210 -0.00352 3.11655 D53 0.00211 -0.00006 0.00035 -0.00205 -0.00170 0.00041 D54 -2.18711 -0.00064 -0.00452 -0.01960 -0.02415 -2.21126 D55 2.06403 -0.00037 -0.00295 -0.01084 -0.01378 2.05025 D56 2.19309 0.00067 0.00467 0.01830 0.02300 2.21609 D57 0.00388 0.00008 -0.00020 0.00075 0.00055 0.00442 D58 -2.02817 0.00036 0.00137 0.00950 0.01092 -2.01725 D59 -2.05787 0.00031 0.00330 0.00808 0.01134 -2.04653 D60 2.03610 -0.00027 -0.00156 -0.00946 -0.01111 2.02499 D61 0.00405 0.00001 0.00001 -0.00071 -0.00074 0.00331 D62 -2.23351 0.00044 0.00302 0.03662 0.03968 -2.19383 D63 1.93668 0.00007 0.00307 0.03193 0.03492 1.97160 D64 -0.17140 0.00037 0.00170 0.03093 0.03270 -0.13870 D65 2.22500 -0.00013 -0.00333 -0.03222 -0.03568 2.18931 D66 0.16383 -0.00014 -0.00181 -0.02853 -0.03050 0.13333 D67 -1.94377 0.00003 -0.00287 -0.03034 -0.03320 -1.97697 D68 0.00114 -0.00004 0.00010 -0.00087 -0.00077 0.00037 D69 2.10277 -0.00007 -0.00056 -0.00606 -0.00661 2.09615 D70 -2.11889 0.00006 -0.00108 -0.00299 -0.00409 -2.12298 D71 -2.10085 0.00003 0.00070 0.00490 0.00560 -2.09525 D72 0.00078 0.00000 0.00004 -0.00029 -0.00025 0.00053 D73 2.06230 0.00013 -0.00048 0.00277 0.00228 2.06458 D74 2.12103 -0.00012 0.00124 0.00178 0.00302 2.12405 D75 -2.06053 -0.00015 0.00058 -0.00341 -0.00282 -2.06335 D76 0.00100 -0.00001 0.00005 -0.00034 -0.00029 0.00070 D77 -0.27641 0.00064 0.00291 0.05017 0.05302 -0.22338 D78 -2.30297 0.00007 0.00403 0.04649 0.05056 -2.25241 D79 1.78138 0.00026 0.00203 0.04913 0.05106 1.83244 D80 0.27896 -0.00058 -0.00301 -0.05030 -0.05332 0.22564 D81 2.30610 -0.00038 -0.00297 -0.04895 -0.05201 2.25409 D82 -1.77699 0.00005 -0.00362 -0.04805 -0.05162 -1.82861 Item Value Threshold Converged? Maximum Force 0.003342 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.160994 0.001800 NO RMS Displacement 0.026709 0.001200 NO Predicted change in Energy=-3.615228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.970640 -0.145523 0.016071 2 6 0 -2.462037 -0.284977 -0.012329 3 6 0 -3.332390 2.174508 -0.021344 4 6 0 -4.417518 1.117271 0.009657 5 6 0 -1.987478 0.434543 -1.304182 6 1 0 -2.240967 -0.130955 -2.219859 7 6 0 -2.508326 1.905855 -1.310010 8 1 0 -3.062607 2.177231 -2.227581 9 1 0 -3.728499 3.207562 -0.022435 10 1 0 -2.120433 -1.337294 -0.005880 11 6 0 -2.411359 1.939906 1.205403 12 1 0 -1.562443 2.646307 1.154181 13 1 0 -2.961193 2.163798 2.134289 14 6 0 -1.896522 0.484461 1.211025 15 1 0 -0.792091 0.468440 1.163145 16 1 0 -2.186181 -0.029119 2.142445 17 8 0 -1.324634 2.733227 -1.297234 18 8 0 -0.546219 0.538637 -1.283910 19 6 0 -0.156345 1.911799 -1.464377 20 1 0 0.551598 2.168515 -0.662878 21 1 0 0.219429 2.040669 -2.491644 22 1 0 -4.579056 -1.035582 0.029798 23 1 0 -5.450436 1.426469 0.020364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515301 0.000000 3 C 2.406513 2.608958 0.000000 4 C 1.339549 2.406385 1.515327 0.000000 5 C 2.452035 1.552996 2.545965 2.845590 0.000000 6 H 2.826900 2.223911 3.367466 3.356514 1.105672 7 C 2.846929 2.546735 1.553034 2.451204 1.560793 8 H 3.354651 3.366079 2.222673 2.822151 2.246226 9 H 3.362037 3.715085 1.106393 2.201157 3.516200 10 H 2.200923 1.106393 3.715081 3.361804 2.200607 11 C 2.862670 2.536837 1.551851 2.476128 2.956993 12 H 3.858629 3.280616 2.176502 3.435017 3.334082 13 H 3.292233 3.294484 2.187385 2.780317 3.970079 14 C 2.475229 1.551914 2.537066 2.863416 2.517345 15 H 3.434516 2.176717 3.281280 3.859435 2.741861 16 H 2.778365 2.187376 3.294199 3.292698 3.483346 17 O 4.124720 3.471919 2.443592 3.726286 2.392354 18 O 3.726216 2.442461 3.468846 4.122510 1.445155 19 C 4.579645 3.500069 3.498374 4.578389 2.358177 20 H 5.125074 3.940156 3.936618 5.123430 3.140834 21 H 5.350209 4.329652 4.328476 5.348873 2.976599 22 H 1.078223 2.246542 3.444049 2.158999 3.264513 23 H 2.158929 3.443928 2.246647 1.078256 3.838022 6 7 8 9 10 6 H 0.000000 7 C 2.246753 0.000000 8 H 2.450076 1.105807 0.000000 9 H 4.264636 2.200253 2.523423 0.000000 10 H 2.524180 3.516992 4.263277 4.820981 0.000000 11 C 4.006235 2.517512 3.502260 2.202134 3.505978 12 H 4.422412 2.741386 3.729187 2.528088 4.186427 13 H 4.974256 3.483507 4.363070 2.515881 4.188657 14 C 3.502619 2.958087 4.006150 3.506115 2.202222 15 H 3.728704 3.335884 4.424052 4.186990 2.528198 16 H 4.363836 3.970812 4.973251 4.188263 2.516137 17 O 3.145543 1.444242 2.048225 2.762005 4.343965 18 O 2.048543 2.391617 3.147652 4.340667 2.762359 19 C 3.014838 2.357049 3.016504 4.064294 4.067120 20 H 3.938296 3.138615 3.938382 4.450732 4.456691 21 H 3.292926 2.975748 3.295472 4.800496 4.802562 22 H 3.368377 3.838627 4.209222 4.327869 2.477323 23 H 4.212464 3.264309 3.364317 2.477738 4.327585 11 12 13 14 15 11 C 0.000000 12 H 1.105570 0.000000 13 H 1.102395 1.774804 0.000000 14 C 1.543829 2.188246 2.192286 0.000000 15 H 2.188385 2.310115 2.919309 1.105585 0.000000 16 H 2.192216 2.919524 2.325854 1.102365 1.774846 17 O 2.841394 2.464456 3.844207 3.416924 3.386197 18 O 3.411595 3.379241 4.489692 2.837420 2.460377 19 C 3.494797 3.061610 4.569582 3.496182 3.064528 20 H 3.510249 2.828278 4.490420 3.512954 2.833746 21 H 4.538651 4.102914 5.615227 4.539690 4.105186 22 H 3.864516 4.890859 4.157210 3.301789 4.229381 23 H 3.302108 4.229661 3.347934 3.864628 4.891211 16 17 18 19 20 16 H 0.000000 17 O 4.494909 0.000000 18 O 3.840798 2.328590 0.000000 19 C 4.571276 1.437908 1.438800 0.000000 20 H 4.493869 2.059504 2.060919 1.099767 0.000000 21 H 5.616561 2.071324 2.073870 1.101404 1.863080 22 H 3.346953 5.153271 4.524132 5.520869 6.088485 23 H 4.156600 4.523927 5.151769 5.519728 6.086203 21 22 23 21 H 0.000000 22 H 6.232691 0.000000 23 H 6.231756 2.611721 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 -2.020979 -0.666127 -0.693975 2 6 0 -0.811590 -1.304022 -0.040825 3 6 0 -0.808665 1.304923 -0.033247 4 6 0 -2.018598 0.673417 -0.691638 5 6 0 0.425262 -0.778698 -0.819304 6 1 0 0.507758 -1.221230 -1.829190 7 6 0 0.427075 0.782089 -0.815235 8 1 0 0.506183 1.228840 -1.823682 9 1 0 -0.833784 2.410997 -0.041925 10 1 0 -0.839342 -2.409961 -0.056135 11 6 0 -0.729926 0.767952 1.420612 12 1 0 0.195081 1.148456 1.891636 13 1 0 -1.575745 1.158471 2.009985 14 6 0 -0.731972 -0.775870 1.416279 15 1 0 0.191724 -1.161649 1.885619 16 1 0 -1.579237 -1.167369 2.002862 17 8 0 1.629566 1.163745 -0.112250 18 8 0 1.625816 -1.164842 -0.113587 19 6 0 2.431713 -0.001441 0.145591 20 1 0 2.688709 -0.001767 1.214909 21 1 0 3.285733 -0.000701 -0.549922 22 1 0 -2.783541 -1.300191 -1.117091 23 1 0 -2.780507 1.311519 -1.109916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0191314 1.1750240 1.0644931 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.7054558524 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product pm6 opt ex 2 jjr 115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000652 -0.006178 0.000690 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.112362264110 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120523 -0.002998537 -0.001892546 2 6 0.000839474 0.000516867 0.000869315 3 6 0.001035564 0.000204298 0.000739983 4 6 -0.001999254 0.002274559 -0.001225821 5 6 -0.000760054 0.002161586 0.000166887 6 1 0.000321120 -0.000021034 0.000363412 7 6 0.000019693 -0.002530746 0.000042578 8 1 0.000331929 0.000293228 0.000282170 9 1 -0.000170538 0.000258528 0.000102930 10 1 0.000066205 -0.000285845 0.000064813 11 6 -0.000278614 -0.000011952 0.000145574 12 1 0.000275299 0.000442323 0.000054170 13 1 -0.000109943 0.000018481 -0.000078656 14 6 -0.000221011 -0.000143825 0.000134472 15 1 0.000481991 -0.000160458 0.000048495 16 1 -0.000065934 -0.000098271 -0.000063289 17 8 0.000774749 0.000690640 -0.001561570 18 8 0.001124717 0.000515597 -0.001807239 19 6 -0.000939952 -0.000618527 0.001521942 20 1 -0.000058186 -0.000150996 -0.000406779 21 1 -0.000187105 -0.000239356 0.000637307 22 1 -0.000132972 -0.000221540 0.001001624 23 1 -0.000226656 0.000104982 0.000860228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002998537 RMS 0.000886768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002427709 RMS 0.000367807 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -3.09D-04 DEPred=-3.62D-04 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 1.4321D+00 6.3446D-01 Trust test= 8.54D-01 RLast= 2.11D-01 DXMaxT set to 8.52D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00371 0.00442 0.00503 0.00605 0.00773 Eigenvalues --- 0.01095 0.02095 0.02584 0.03289 0.03677 Eigenvalues --- 0.04118 0.04423 0.04553 0.05037 0.05052 Eigenvalues --- 0.05172 0.05207 0.05628 0.06921 0.06972 Eigenvalues --- 0.07677 0.07781 0.07963 0.07966 0.08457 Eigenvalues --- 0.08810 0.09125 0.09613 0.09737 0.10924 Eigenvalues --- 0.11438 0.11764 0.12123 0.15106 0.15985 Eigenvalues --- 0.16041 0.19075 0.19551 0.21884 0.24550 Eigenvalues --- 0.25733 0.26333 0.27178 0.27240 0.27597 Eigenvalues --- 0.28641 0.29819 0.30809 0.31461 0.31517 Eigenvalues --- 0.31552 0.31581 0.31582 0.31582 0.31803 Eigenvalues --- 0.32092 0.36480 0.37230 0.37240 0.37590 Eigenvalues --- 0.38525 0.39893 0.49275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.02020296D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89877 0.10123 Iteration 1 RMS(Cart)= 0.02753140 RMS(Int)= 0.00072273 Iteration 2 RMS(Cart)= 0.00080205 RMS(Int)= 0.00020141 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00020141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86350 0.00098 0.00001 0.00249 0.00264 2.86615 R2 2.53138 0.00243 0.00113 0.00118 0.00255 2.53393 R3 2.03755 0.00027 -0.00037 0.00291 0.00254 2.04009 R4 2.93474 0.00066 -0.00006 0.00234 0.00224 2.93698 R5 2.09078 0.00029 0.00055 -0.00290 -0.00234 2.08844 R6 2.93269 0.00011 0.00000 0.00080 0.00078 2.93347 R7 2.86355 0.00092 -0.00006 0.00273 0.00273 2.86629 R8 2.93481 0.00070 0.00009 0.00206 0.00208 2.93689 R9 2.09078 0.00030 0.00056 -0.00289 -0.00233 2.08844 R10 2.93257 0.00011 0.00000 0.00046 0.00043 2.93300 R11 2.03761 0.00026 -0.00036 0.00285 0.00249 2.04010 R12 2.08942 -0.00036 0.00103 -0.00770 -0.00667 2.08274 R13 2.94947 -0.00085 0.00059 -0.00735 -0.00687 2.94261 R14 2.73095 0.00044 -0.00061 0.00478 0.00418 2.73513 R15 2.08967 -0.00033 0.00110 -0.00803 -0.00693 2.08274 R16 2.72922 0.00062 -0.00087 0.00689 0.00604 2.73526 R17 2.08922 0.00049 -0.00004 0.00153 0.00149 2.09071 R18 2.08322 -0.00001 0.00031 -0.00212 -0.00182 2.08141 R19 2.91741 0.00044 0.00044 -0.00190 -0.00154 2.91587 R20 2.08925 0.00048 -0.00005 0.00155 0.00150 2.09076 R21 2.08317 0.00001 0.00031 -0.00212 -0.00180 2.08136 R22 2.71725 -0.00059 0.00079 -0.00686 -0.00612 2.71113 R23 2.71894 -0.00133 -0.00083 0.00020 -0.00067 2.71827 R24 2.07826 -0.00037 -0.00095 0.00566 0.00471 2.08296 R25 2.08135 -0.00069 -0.00087 0.00442 0.00355 2.08490 A1 2.00292 -0.00045 0.00000 -0.00147 -0.00165 2.00127 A2 2.07836 0.00022 0.00047 -0.00249 -0.00313 2.07523 A3 2.20186 0.00023 -0.00051 0.00460 0.00296 2.20482 A4 1.85165 -0.00002 -0.00079 0.00231 0.00156 1.85321 A5 1.97666 -0.00034 0.00063 -0.00528 -0.00470 1.97196 A6 1.87799 0.00038 -0.00024 0.00353 0.00333 1.88132 A7 1.92961 0.00020 0.00002 0.00169 0.00169 1.93130 A8 1.89091 -0.00015 0.00088 -0.00391 -0.00301 1.88790 A9 1.93313 -0.00006 -0.00048 0.00167 0.00117 1.93431 A10 1.85070 -0.00003 -0.00070 0.00329 0.00261 1.85331 A11 1.97696 -0.00036 0.00058 -0.00522 -0.00465 1.97231 A12 1.87902 0.00038 -0.00035 0.00253 0.00219 1.88120 A13 1.92908 0.00026 0.00003 0.00210 0.00211 1.93119 A14 1.89111 -0.00016 0.00091 -0.00414 -0.00318 1.88793 A15 1.93309 -0.00008 -0.00045 0.00144 0.00097 1.93406 A16 2.00305 -0.00048 -0.00002 -0.00161 -0.00163 2.00143 A17 2.20168 0.00026 -0.00048 0.00449 0.00317 2.20485 A18 2.07845 0.00022 0.00047 -0.00265 -0.00301 2.07544 A19 1.96263 -0.00017 -0.00148 0.00869 0.00715 1.96978 A20 1.91546 0.00018 0.00010 -0.00045 -0.00034 1.91512 A21 1.90335 0.00011 0.00100 -0.00339 -0.00222 1.90113 A22 1.98508 0.00012 -0.00080 0.00525 0.00447 1.98955 A23 1.85157 -0.00031 0.00124 -0.01272 -0.01144 1.84013 A24 1.83896 0.00007 0.00016 0.00126 0.00121 1.84017 A25 1.91457 0.00026 0.00006 0.00089 0.00095 1.91552 A26 1.96071 -0.00014 -0.00135 0.00921 0.00781 1.96851 A27 1.90546 0.00009 0.00110 -0.00519 -0.00397 1.90149 A28 1.98418 0.00015 -0.00070 0.00544 0.00472 1.98890 A29 1.84055 -0.00011 -0.00018 0.00124 0.00087 1.84142 A30 1.85206 -0.00027 0.00126 -0.01313 -0.01180 1.84026 A31 1.89917 0.00000 0.00018 -0.00058 -0.00041 1.89876 A32 1.91704 -0.00015 -0.00014 -0.00074 -0.00087 1.91617 A33 1.92125 0.00005 0.00011 -0.00087 -0.00076 1.92049 A34 1.86737 -0.00001 -0.00027 0.00128 0.00100 1.86838 A35 1.92460 -0.00006 0.00055 -0.00183 -0.00131 1.92330 A36 1.93342 0.00016 -0.00043 0.00274 0.00234 1.93576 A37 1.92093 0.00005 0.00011 -0.00029 -0.00018 1.92075 A38 1.89937 -0.00003 0.00015 -0.00088 -0.00072 1.89865 A39 1.91698 -0.00012 -0.00012 -0.00065 -0.00078 1.91620 A40 1.92478 -0.00005 0.00052 -0.00210 -0.00162 1.92316 A41 1.93335 0.00016 -0.00040 0.00274 0.00238 1.93573 A42 1.86746 -0.00001 -0.00027 0.00116 0.00089 1.86834 A43 1.91518 -0.00027 -0.00085 0.00643 0.00478 1.91997 A44 1.91476 -0.00011 -0.00079 0.00564 0.00406 1.91882 A45 1.88648 0.00055 0.00011 0.00484 0.00428 1.89075 A46 1.88069 0.00026 -0.00006 0.00254 0.00263 1.88332 A47 1.89524 -0.00021 0.00005 -0.00180 -0.00160 1.89363 A48 1.88157 0.00005 -0.00024 0.00137 0.00129 1.88286 A49 1.89769 -0.00050 0.00009 -0.00512 -0.00488 1.89281 A50 2.01839 -0.00009 0.00005 -0.00125 -0.00121 2.01718 D1 -1.02235 -0.00010 -0.00073 -0.00203 -0.00279 -1.02514 D2 3.14111 -0.00012 -0.00059 -0.00253 -0.00311 3.13800 D3 0.99860 -0.00010 -0.00022 -0.00373 -0.00390 0.99470 D4 2.10946 0.00041 0.00335 0.06521 0.06842 2.17788 D5 -0.01026 0.00038 0.00349 0.06471 0.06809 0.05784 D6 -2.15277 0.00041 0.00386 0.06352 0.06730 -2.08547 D7 -0.00253 0.00007 0.00044 0.00441 0.00484 0.00231 D8 3.13454 0.00047 0.00388 0.06460 0.06867 -3.07998 D9 -3.13354 -0.00047 -0.00396 -0.06833 -0.07250 3.07714 D10 0.00353 -0.00007 -0.00051 -0.00814 -0.00867 -0.00514 D11 -1.26007 0.00024 0.00245 -0.01329 -0.01080 -1.27087 D12 0.96817 0.00041 0.00035 0.00004 0.00049 0.96866 D13 2.97442 0.00065 0.00117 -0.00058 0.00051 2.97493 D14 0.88958 -0.00007 0.00272 -0.01726 -0.01455 0.87502 D15 3.11781 0.00010 0.00062 -0.00394 -0.00327 3.11455 D16 -1.15912 0.00034 0.00144 -0.00456 -0.00324 -1.16236 D17 3.01094 -0.00012 0.00271 -0.01667 -0.01400 2.99694 D18 -1.04401 0.00005 0.00061 -0.00334 -0.00271 -1.04673 D19 0.96224 0.00029 0.00143 -0.00397 -0.00269 0.95955 D20 -0.94778 -0.00028 -0.00013 -0.00038 -0.00061 -0.94839 D21 -3.05887 -0.00023 -0.00094 0.00294 0.00195 -3.05692 D22 1.18529 -0.00013 -0.00063 0.00242 0.00173 1.18702 D23 1.04714 -0.00018 -0.00074 0.00215 0.00139 1.04852 D24 -1.06395 -0.00013 -0.00155 0.00547 0.00395 -1.06001 D25 -3.10298 -0.00003 -0.00124 0.00495 0.00373 -3.09925 D26 -3.11686 -0.00007 -0.00044 0.00275 0.00225 -3.11461 D27 1.05524 -0.00002 -0.00125 0.00607 0.00481 1.06005 D28 -0.98379 0.00008 -0.00094 0.00555 0.00459 -0.97919 D29 1.02656 -0.00003 0.00014 -0.00468 -0.00451 1.02205 D30 -2.11085 -0.00040 -0.00306 -0.06032 -0.06327 -2.17413 D31 -3.13803 0.00005 0.00005 -0.00296 -0.00292 -3.14095 D32 0.00774 -0.00031 -0.00315 -0.05860 -0.06168 -0.05393 D33 -0.99464 -0.00001 -0.00040 -0.00274 -0.00317 -0.99782 D34 2.15113 -0.00038 -0.00360 -0.05837 -0.06193 2.08920 D35 -0.96946 -0.00050 -0.00052 0.00008 -0.00050 -0.96996 D36 1.25539 -0.00021 -0.00240 0.01504 0.01263 1.26802 D37 -2.97830 -0.00056 -0.00096 0.00100 0.00015 -2.97815 D38 -3.11855 -0.00019 -0.00080 0.00312 0.00227 -3.11628 D39 -0.89370 0.00010 -0.00269 0.01808 0.01540 -0.87830 D40 1.15579 -0.00026 -0.00124 0.00404 0.00292 1.15872 D41 1.04353 -0.00015 -0.00086 0.00270 0.00182 1.04535 D42 -3.01481 0.00014 -0.00274 0.01766 0.01495 -2.99986 D43 -0.96532 -0.00021 -0.00129 0.00362 0.00247 -0.96284 D44 3.05738 0.00025 0.00102 -0.00303 -0.00198 3.05540 D45 -1.18696 0.00015 0.00071 -0.00225 -0.00150 -1.18846 D46 0.94644 0.00029 0.00016 0.00012 0.00035 0.94679 D47 1.06295 0.00018 0.00156 -0.00609 -0.00454 1.05841 D48 3.10180 0.00008 0.00126 -0.00531 -0.00406 3.09774 D49 -1.04799 0.00022 0.00071 -0.00294 -0.00221 -1.05020 D50 -1.05569 0.00001 0.00122 -0.00691 -0.00568 -1.06137 D51 0.98315 -0.00009 0.00091 -0.00612 -0.00520 0.97795 D52 3.11655 0.00005 0.00036 -0.00375 -0.00335 3.11320 D53 0.00041 0.00006 0.00017 0.00079 0.00097 0.00138 D54 -2.21126 -0.00008 0.00244 -0.01647 -0.01402 -2.22528 D55 2.05025 0.00024 0.00139 -0.00418 -0.00274 2.04751 D56 2.21609 0.00007 -0.00233 0.01617 0.01386 2.22995 D57 0.00442 -0.00006 -0.00006 -0.00108 -0.00114 0.00328 D58 -2.01725 0.00025 -0.00111 0.01120 0.01015 -2.00711 D59 -2.04653 -0.00020 -0.00115 0.00429 0.00308 -2.04345 D60 2.02499 -0.00033 0.00113 -0.01296 -0.01191 2.01307 D61 0.00331 -0.00002 0.00008 -0.00068 -0.00063 0.00268 D62 -2.19383 0.00002 -0.00402 0.04770 0.04372 -2.15011 D63 1.97160 0.00034 -0.00354 0.04658 0.04301 2.01461 D64 -0.13870 0.00032 -0.00331 0.04618 0.04288 -0.09582 D65 2.18931 -0.00004 0.00361 -0.04559 -0.04206 2.14725 D66 0.13333 -0.00033 0.00309 -0.04472 -0.04167 0.09166 D67 -1.97697 -0.00032 0.00336 -0.04510 -0.04173 -2.01870 D68 0.00037 0.00002 0.00008 0.00102 0.00109 0.00147 D69 2.09615 -0.00001 0.00067 -0.00159 -0.00095 2.09521 D70 -2.12298 0.00004 0.00041 0.00023 0.00061 -2.12237 D71 -2.09525 0.00003 -0.00057 0.00346 0.00291 -2.09234 D72 0.00053 0.00000 0.00002 0.00085 0.00087 0.00140 D73 2.06458 0.00005 -0.00023 0.00267 0.00243 2.06702 D74 2.12405 -0.00002 -0.00031 0.00133 0.00104 2.12509 D75 -2.06335 -0.00005 0.00029 -0.00128 -0.00100 -2.06435 D76 0.00070 0.00000 0.00003 0.00053 0.00056 0.00126 D77 -0.22338 0.00046 -0.00537 0.07492 0.06958 -0.15380 D78 -2.25241 -0.00003 -0.00512 0.06947 0.06444 -2.18797 D79 1.83244 0.00005 -0.00517 0.07052 0.06526 1.89770 D80 0.22564 -0.00046 0.00540 -0.07539 -0.07003 0.15562 D81 2.25409 0.00016 0.00526 -0.06918 -0.06402 2.19008 D82 -1.82861 -0.00024 0.00523 -0.07313 -0.06781 -1.89642 Item Value Threshold Converged? Maximum Force 0.002428 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.152595 0.001800 NO RMS Displacement 0.027502 0.001200 NO Predicted change in Energy=-2.005054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.976256 -0.148237 0.011026 2 6 0 -2.466233 -0.285642 -0.025436 3 6 0 -3.335545 2.172125 -0.034270 4 6 0 -4.423326 1.115936 0.008119 5 6 0 -1.997186 0.432239 -1.321632 6 1 0 -2.240294 -0.132988 -2.236032 7 6 0 -2.517499 1.899886 -1.327339 8 1 0 -3.062830 2.177785 -2.243905 9 1 0 -3.734158 3.202892 -0.035053 10 1 0 -2.128354 -1.337856 -0.018497 11 6 0 -2.403664 1.942128 1.185422 12 1 0 -1.553314 2.647063 1.122158 13 1 0 -2.944937 2.171790 2.116784 14 6 0 -1.890109 0.487098 1.191390 15 1 0 -0.785400 0.471848 1.132530 16 1 0 -2.170818 -0.025000 2.125233 17 8 0 -1.332265 2.730663 -1.317289 18 8 0 -0.553596 0.535417 -1.305005 19 6 0 -0.158770 1.912996 -1.429578 20 1 0 0.503925 2.153066 -0.582128 21 1 0 0.277064 2.062019 -2.432113 22 1 0 -4.579441 -1.039704 0.094233 23 1 0 -5.453340 1.430222 0.084097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516700 0.000000 3 C 2.407622 2.606991 0.000000 4 C 1.340900 2.407438 1.516773 0.000000 5 C 2.455534 1.554182 2.544742 2.849884 0.000000 6 H 2.839554 2.227349 3.370590 3.370705 1.102140 7 C 2.848509 2.544427 1.554137 2.455647 1.557160 8 H 3.365923 3.368383 2.226408 2.837267 2.243462 9 H 3.360178 3.711818 1.105157 2.198227 3.514097 10 H 2.197910 1.105154 3.711809 3.359866 2.201954 11 C 2.867382 2.536346 1.552079 2.479450 2.954709 12 H 3.862507 3.278894 2.176979 3.438372 3.327848 13 H 3.298539 3.295032 2.186231 2.783331 3.968246 14 C 2.479702 1.552325 2.535911 2.865791 2.515900 15 H 3.438582 2.177126 3.279574 3.861821 2.737317 16 H 2.782924 2.186454 3.293539 3.295102 3.481392 17 O 4.128338 3.471723 2.443611 3.730779 2.392674 18 O 3.730137 2.443279 3.468836 4.127482 1.447367 19 C 4.571349 3.482817 3.479359 4.570418 2.363063 20 H 5.071474 3.883174 3.878408 5.069698 3.124687 21 H 5.380046 4.339272 4.337364 5.379914 3.010243 22 H 1.079569 2.246904 3.446685 2.163000 3.292314 23 H 2.163018 3.446591 2.247105 1.079572 3.862259 6 7 8 9 10 6 H 0.000000 7 C 2.243913 0.000000 8 H 2.452815 1.102138 0.000000 9 H 4.266619 2.201837 2.525976 0.000000 10 H 2.526203 3.513897 4.264437 4.816354 0.000000 11 C 4.004890 2.515692 3.500045 2.202112 3.504784 12 H 4.413396 2.736413 3.718768 2.530644 4.184655 13 H 4.975493 3.481180 4.362287 2.513253 4.188537 14 C 3.500622 2.955263 4.004366 3.504314 2.202508 15 H 3.718838 3.330227 4.415566 4.185334 2.530498 16 H 4.363155 3.968076 4.973662 4.186902 2.514154 17 O 3.141513 1.447436 2.039399 2.763372 4.344360 18 O 2.039247 2.391482 3.142477 4.340988 2.764800 19 C 3.028063 2.360980 3.027674 4.048696 4.054436 20 H 3.936011 3.122249 3.934954 4.400315 4.408300 21 H 3.345684 3.009385 3.347196 4.810134 4.813598 22 H 3.424014 3.861821 4.256669 4.327913 2.471726 23 H 4.260315 3.291185 3.419500 2.472274 4.327621 11 12 13 14 15 11 C 0.000000 12 H 1.106358 0.000000 13 H 1.101434 1.775326 0.000000 14 C 1.543012 2.187161 2.192534 0.000000 15 H 2.187075 2.306807 2.919274 1.106381 0.000000 16 H 2.192500 2.920169 2.329209 1.101410 1.775303 17 O 2.834298 2.450868 3.834829 3.411487 3.376821 18 O 3.406437 3.368917 4.483845 2.832064 2.449357 19 C 3.446538 2.999161 4.517343 3.449666 3.005656 20 H 3.409222 2.716773 4.379398 3.413533 2.725601 21 H 4.504135 4.040470 5.575465 4.506305 4.045262 22 H 3.849159 4.879172 4.132313 3.281369 4.213977 23 H 3.282604 4.215266 3.312676 3.848661 4.879278 16 17 18 19 20 16 H 0.000000 17 O 4.488631 0.000000 18 O 3.833537 2.329287 0.000000 19 C 4.521156 1.434670 1.438447 0.000000 20 H 4.384977 2.060503 2.063417 1.102257 0.000000 21 H 5.578277 2.068781 2.071444 1.103283 1.866065 22 H 3.309992 5.172254 4.543820 5.530169 6.040849 23 H 4.130236 4.542938 5.170857 5.527817 6.037827 21 22 23 21 H 0.000000 22 H 6.291959 0.000000 23 H 6.290310 2.619988 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 -2.028949 -0.667540 -0.681044 2 6 0 -0.810500 -1.303074 -0.039282 3 6 0 -0.806723 1.303911 -0.035920 4 6 0 -2.027753 0.673355 -0.677858 5 6 0 0.419411 -0.779058 -0.831877 6 1 0 0.504394 -1.226597 -1.835470 7 6 0 0.420887 0.778101 -0.830803 8 1 0 0.503448 1.226218 -1.834339 9 1 0 -0.834529 2.408656 -0.047663 10 1 0 -0.841834 -2.407688 -0.053787 11 6 0 -0.706611 0.770186 1.418062 12 1 0 0.227642 1.149492 1.873394 13 1 0 -1.541693 1.164472 2.018340 14 6 0 -0.710104 -0.772821 1.416213 15 1 0 0.221848 -1.157307 1.871972 16 1 0 -1.547711 -1.164726 2.014486 17 8 0 1.630792 1.163421 -0.136016 18 8 0 1.627078 -1.165862 -0.134170 19 6 0 2.412509 0.000101 0.170390 20 1 0 2.610662 0.000894 1.254689 21 1 0 3.305849 -0.001799 -0.477046 22 1 0 -2.824106 -1.305519 -1.036259 23 1 0 -2.819927 1.314465 -1.034109 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0198860 1.1781237 1.0672353 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8688190816 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product pm6 opt ex 2 jjr 115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000827 -0.002960 0.000063 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.112393134688 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167981 -0.001221917 0.002980270 2 6 -0.000289250 0.000939183 -0.001587779 3 6 0.000327982 -0.000915695 -0.001462807 4 6 -0.000703277 0.001111720 0.002277318 5 6 0.001656539 0.001770541 0.001963035 6 1 -0.000779187 -0.001099024 -0.000723086 7 6 0.001829965 -0.000363333 0.001809703 8 1 -0.001229265 0.000433422 -0.000808045 9 1 -0.000074906 0.000906115 -0.000034093 10 1 0.000550564 -0.000728984 -0.000012579 11 6 -0.000507194 0.000100825 -0.000189612 12 1 -0.000152405 0.000425695 0.000198304 13 1 -0.000199550 0.000038939 0.000372708 14 6 -0.000295711 -0.000466617 -0.000259610 15 1 0.000146348 -0.000428953 0.000179142 16 1 -0.000143960 -0.000167530 0.000363998 17 8 -0.001095073 0.000744728 -0.001700074 18 8 0.000359011 0.000485441 -0.001899973 19 6 0.001072166 -0.001078755 0.001449343 20 1 -0.000490794 -0.000321800 -0.001255359 21 1 -0.000530080 -0.000290528 0.001375238 22 1 -0.000006912 0.000568048 -0.001622133 23 1 0.000387005 -0.000441521 -0.001413908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002980270 RMS 0.001012667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001498297 RMS 0.000420742 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.09D-05 DEPred=-2.01D-04 R= 1.54D-01 Trust test= 1.54D-01 RLast= 2.77D-01 DXMaxT set to 8.52D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00201 0.00445 0.00503 0.00774 0.01071 Eigenvalues --- 0.01297 0.02198 0.02733 0.03290 0.03680 Eigenvalues --- 0.04072 0.04422 0.04580 0.05043 0.05092 Eigenvalues --- 0.05179 0.05234 0.05626 0.06929 0.06980 Eigenvalues --- 0.07687 0.07774 0.07961 0.07965 0.08791 Eigenvalues --- 0.08854 0.09394 0.09604 0.09775 0.10914 Eigenvalues --- 0.11469 0.11797 0.12194 0.15244 0.15769 Eigenvalues --- 0.16197 0.19065 0.19571 0.22176 0.24644 Eigenvalues --- 0.25729 0.26164 0.27168 0.27369 0.27603 Eigenvalues --- 0.29199 0.29814 0.30923 0.31461 0.31517 Eigenvalues --- 0.31557 0.31581 0.31582 0.31582 0.31612 Eigenvalues --- 0.32920 0.37176 0.37230 0.37504 0.38403 Eigenvalues --- 0.38907 0.39600 0.49238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.87373515D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55695 0.58236 -0.13931 Iteration 1 RMS(Cart)= 0.01155614 RMS(Int)= 0.00016512 Iteration 2 RMS(Cart)= 0.00019233 RMS(Int)= 0.00005044 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86615 -0.00004 -0.00119 0.00288 0.00167 2.86782 R2 2.53393 0.00026 -0.00269 0.00482 0.00211 2.53604 R3 2.04009 -0.00059 -0.00062 0.00067 0.00004 2.04013 R4 2.93698 0.00011 -0.00091 0.00148 0.00057 2.93755 R5 2.08844 0.00086 0.00028 0.00040 0.00068 2.08911 R6 2.93347 -0.00004 -0.00035 0.00037 0.00002 2.93349 R7 2.86629 -0.00014 -0.00113 0.00272 0.00160 2.86789 R8 2.93689 0.00012 -0.00104 0.00155 0.00052 2.93741 R9 2.08844 0.00087 0.00027 0.00043 0.00069 2.08914 R10 2.93300 0.00010 -0.00019 0.00047 0.00029 2.93329 R11 2.04010 -0.00060 -0.00060 0.00062 0.00001 2.04011 R12 2.08274 0.00134 0.00155 -0.00175 -0.00020 2.08254 R13 2.94261 0.00020 0.00223 -0.00673 -0.00447 2.93814 R14 2.73513 -0.00021 -0.00101 0.00179 0.00078 2.73591 R15 2.08274 0.00139 0.00156 -0.00177 -0.00021 2.08253 R16 2.73526 -0.00039 -0.00148 0.00275 0.00128 2.73654 R17 2.09071 0.00014 -0.00061 0.00144 0.00083 2.09155 R18 2.08141 0.00042 0.00038 -0.00031 0.00007 2.08148 R19 2.91587 0.00114 0.00008 0.00119 0.00127 2.91715 R20 2.09076 0.00014 -0.00060 0.00144 0.00083 2.09159 R21 2.08136 0.00042 0.00037 -0.00028 0.00008 2.08145 R22 2.71113 0.00078 0.00163 -0.00149 0.00013 2.71126 R23 2.71827 -0.00121 0.00144 -0.00362 -0.00219 2.71608 R24 2.08296 -0.00133 -0.00078 0.00028 -0.00049 2.08247 R25 2.08490 -0.00150 -0.00037 -0.00077 -0.00114 2.08376 A1 2.00127 0.00006 0.00073 -0.00151 -0.00074 2.00053 A2 2.07523 0.00031 0.00075 0.00046 0.00145 2.07668 A3 2.20482 -0.00031 -0.00062 0.00133 0.00096 2.20578 A4 1.85321 0.00004 0.00040 0.00024 0.00062 1.85383 A5 1.97196 0.00006 0.00122 -0.00194 -0.00069 1.97127 A6 1.88132 -0.00049 -0.00115 -0.00064 -0.00180 1.87952 A7 1.93130 -0.00024 -0.00078 -0.00018 -0.00094 1.93036 A8 1.88790 0.00059 0.00012 0.00202 0.00215 1.89005 A9 1.93431 0.00005 0.00014 0.00063 0.00076 1.93507 A10 1.85331 0.00001 -0.00019 0.00053 0.00032 1.85362 A11 1.97231 0.00004 0.00126 -0.00211 -0.00084 1.97147 A12 1.88120 -0.00046 -0.00048 -0.00123 -0.00170 1.87950 A13 1.93119 -0.00021 -0.00098 0.00031 -0.00066 1.93053 A14 1.88793 0.00056 0.00016 0.00202 0.00218 1.89011 A15 1.93406 0.00007 0.00019 0.00061 0.00080 1.93486 A16 2.00143 0.00001 0.00075 -0.00167 -0.00095 2.00048 A17 2.20485 -0.00028 -0.00074 0.00156 0.00096 2.20581 A18 2.07544 0.00031 0.00069 0.00049 0.00132 2.07675 A19 1.96978 -0.00057 -0.00113 -0.00065 -0.00180 1.96798 A20 1.91512 -0.00001 0.00001 0.00044 0.00044 1.91557 A21 1.90113 0.00056 -0.00040 0.00423 0.00387 1.90500 A22 1.98955 0.00016 -0.00088 0.00075 -0.00014 1.98941 A23 1.84013 -0.00023 0.00337 -0.00737 -0.00398 1.83616 A24 1.84017 0.00016 -0.00076 0.00281 0.00197 1.84214 A25 1.91552 0.00005 -0.00051 0.00121 0.00071 1.91622 A26 1.96851 -0.00056 -0.00160 0.00055 -0.00107 1.96744 A27 1.90149 0.00060 0.00024 0.00310 0.00339 1.90488 A28 1.98890 0.00021 -0.00113 0.00160 0.00047 1.98937 A29 1.84142 -0.00009 -0.00013 0.00111 0.00090 1.84232 A30 1.84026 -0.00016 0.00349 -0.00777 -0.00425 1.83601 A31 1.89876 -0.00003 -0.00006 0.00016 0.00009 1.89886 A32 1.91617 0.00003 0.00058 -0.00149 -0.00092 1.91525 A33 1.92049 -0.00014 0.00018 -0.00055 -0.00036 1.92013 A34 1.86838 -0.00012 -0.00007 -0.00042 -0.00049 1.86788 A35 1.92330 0.00007 -0.00018 0.00181 0.00162 1.92492 A36 1.93576 0.00019 -0.00044 0.00050 0.00005 1.93581 A37 1.92075 -0.00015 -0.00007 -0.00040 -0.00047 1.92028 A38 1.89865 -0.00005 0.00011 0.00002 0.00013 1.89878 A39 1.91620 0.00003 0.00050 -0.00153 -0.00103 1.91517 A40 1.92316 0.00010 0.00000 0.00172 0.00172 1.92488 A41 1.93573 0.00017 -0.00050 0.00058 0.00007 1.93580 A42 1.86834 -0.00012 -0.00002 -0.00039 -0.00041 1.86793 A43 1.91997 -0.00032 -0.00094 0.00152 0.00034 1.92030 A44 1.91882 -0.00004 -0.00071 0.00151 0.00054 1.91936 A45 1.89075 0.00037 -0.00205 0.00562 0.00335 1.89411 A46 1.88332 0.00037 -0.00109 0.00366 0.00262 1.88594 A47 1.89363 -0.00023 0.00064 -0.00268 -0.00198 1.89165 A48 1.88286 0.00013 -0.00024 0.00168 0.00148 1.88434 A49 1.89281 -0.00040 0.00203 -0.00554 -0.00346 1.88936 A50 2.01718 -0.00019 0.00047 -0.00209 -0.00162 2.01556 D1 -1.02514 0.00010 0.00224 -0.00115 0.00108 -1.02406 D2 3.13800 0.00033 0.00219 0.00007 0.00225 3.14024 D3 0.99470 0.00057 0.00203 0.00100 0.00301 0.99771 D4 2.17788 -0.00080 -0.03492 -0.00570 -0.04059 2.13730 D5 0.05784 -0.00057 -0.03497 -0.00448 -0.03942 0.01841 D6 -2.08547 -0.00033 -0.03513 -0.00356 -0.03866 -2.12412 D7 0.00231 -0.00005 -0.00274 0.00191 -0.00083 0.00148 D8 -3.07998 -0.00092 -0.03577 -0.00572 -0.04156 -3.12153 D9 3.07714 0.00095 0.03757 0.00681 0.04446 3.12160 D10 -0.00514 0.00009 0.00454 -0.00082 0.00373 -0.00141 D11 -1.27087 0.00011 0.00142 0.00015 0.00154 -1.26932 D12 0.96866 -0.00013 -0.00070 0.00100 0.00029 0.96895 D13 2.97493 0.00037 -0.00183 0.00694 0.00505 2.97998 D14 0.87502 0.00007 0.00271 -0.00217 0.00054 0.87556 D15 3.11455 -0.00017 0.00059 -0.00132 -0.00071 3.11384 D16 -1.16236 0.00033 -0.00054 0.00462 0.00405 -1.15831 D17 2.99694 0.00037 0.00248 -0.00020 0.00228 2.99922 D18 -1.04673 0.00013 0.00036 0.00065 0.00103 -1.04569 D19 0.95955 0.00063 -0.00078 0.00660 0.00579 0.96534 D20 -0.94839 -0.00036 0.00045 -0.00272 -0.00225 -0.95065 D21 -3.05692 -0.00037 0.00042 -0.00460 -0.00416 -3.06108 D22 1.18702 -0.00022 0.00010 -0.00328 -0.00316 1.18387 D23 1.04852 -0.00026 0.00040 -0.00175 -0.00136 1.04716 D24 -1.06001 -0.00027 0.00038 -0.00363 -0.00327 -1.06328 D25 -3.09925 -0.00012 0.00006 -0.00231 -0.00227 -3.10151 D26 -3.11461 -0.00014 -0.00039 -0.00027 -0.00066 -3.11527 D27 1.06005 -0.00015 -0.00041 -0.00215 -0.00257 1.05748 D28 -0.97919 0.00000 -0.00074 -0.00083 -0.00157 -0.98076 D29 1.02205 -0.00003 0.00181 -0.00181 0.00001 1.02206 D30 -2.17413 0.00074 0.03225 0.00526 0.03749 -2.13664 D31 -3.14095 -0.00025 0.00122 -0.00233 -0.00110 3.14114 D32 -0.05393 0.00052 0.03167 0.00473 0.03638 -0.01755 D33 -0.99782 -0.00046 0.00195 -0.00382 -0.00185 -0.99966 D34 2.08920 0.00031 0.03239 0.00325 0.03563 2.12483 D35 -0.96996 0.00002 0.00094 -0.00141 -0.00048 -0.97044 D36 1.26802 -0.00010 -0.00229 0.00216 -0.00012 1.26790 D37 -2.97815 -0.00024 0.00125 -0.00513 -0.00384 -2.98199 D38 -3.11628 0.00008 0.00010 0.00065 0.00073 -3.11555 D39 -0.87830 -0.00004 -0.00312 0.00422 0.00110 -0.87721 D40 1.15872 -0.00018 0.00041 -0.00307 -0.00263 1.15609 D41 1.04535 -0.00024 0.00037 -0.00160 -0.00125 1.04410 D42 -2.99986 -0.00036 -0.00285 0.00197 -0.00089 -3.00075 D43 -0.96284 -0.00050 0.00068 -0.00532 -0.00461 -0.96745 D44 3.05540 0.00037 -0.00052 0.00514 0.00461 3.06001 D45 -1.18846 0.00022 -0.00032 0.00389 0.00356 -1.18491 D46 0.94679 0.00038 -0.00037 0.00316 0.00278 0.94957 D47 1.05841 0.00030 -0.00014 0.00414 0.00401 1.06243 D48 3.09774 0.00015 0.00006 0.00288 0.00296 3.10070 D49 -1.05020 0.00032 0.00001 0.00216 0.00218 -1.04802 D50 -1.06137 0.00015 0.00085 0.00207 0.00292 -1.05845 D51 0.97795 0.00001 0.00105 0.00081 0.00186 0.97982 D52 3.11320 0.00017 0.00099 0.00009 0.00109 3.11429 D53 0.00138 0.00004 -0.00067 0.00060 -0.00007 0.00131 D54 -2.22528 0.00058 0.00285 -0.00243 0.00041 -2.22487 D55 2.04751 0.00072 -0.00071 0.00545 0.00476 2.05227 D56 2.22995 -0.00061 -0.00293 0.00068 -0.00225 2.22769 D57 0.00328 -0.00007 0.00058 -0.00235 -0.00177 0.00151 D58 -2.00711 0.00007 -0.00297 0.00553 0.00258 -2.00453 D59 -2.04345 -0.00070 0.00021 -0.00611 -0.00591 -2.04936 D60 2.01307 -0.00016 0.00373 -0.00914 -0.00543 2.00764 D61 0.00268 -0.00002 0.00017 -0.00126 -0.00108 0.00160 D62 -2.15011 -0.00007 -0.01384 0.03995 0.02612 -2.12398 D63 2.01461 0.00043 -0.01419 0.04267 0.02847 2.04308 D64 -0.09582 0.00027 -0.01444 0.04404 0.02961 -0.06620 D65 2.14725 -0.00001 0.01366 -0.03862 -0.02497 2.12228 D66 0.09166 -0.00032 0.01421 -0.04215 -0.02796 0.06370 D67 -2.01870 -0.00044 0.01386 -0.04073 -0.02686 -2.04556 D68 0.00147 0.00001 -0.00059 0.00013 -0.00045 0.00101 D69 2.09521 -0.00008 -0.00050 0.00099 0.00050 2.09570 D70 -2.12237 -0.00005 -0.00084 0.00196 0.00112 -2.12125 D71 -2.09234 0.00008 -0.00051 -0.00085 -0.00136 -2.09370 D72 0.00140 -0.00001 -0.00042 0.00001 -0.00041 0.00099 D73 2.06702 0.00002 -0.00076 0.00097 0.00021 2.06722 D74 2.12509 0.00007 -0.00004 -0.00178 -0.00181 2.12328 D75 -2.06435 -0.00002 0.00005 -0.00092 -0.00087 -2.06522 D76 0.00126 0.00001 -0.00029 0.00004 -0.00025 0.00101 D77 -0.15380 0.00045 -0.02344 0.07052 0.04708 -0.10673 D78 -2.18797 -0.00010 -0.02151 0.06363 0.04214 -2.14582 D79 1.89770 0.00005 -0.02180 0.06556 0.04372 1.94143 D80 0.15562 -0.00046 0.02360 -0.07141 -0.04782 0.10779 D81 2.19008 0.00024 0.02112 -0.06324 -0.04216 2.14792 D82 -1.89642 -0.00017 0.02285 -0.06829 -0.04541 -1.94182 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.052821 0.001800 NO RMS Displacement 0.011568 0.001200 NO Predicted change in Energy=-1.843963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.974349 -0.148183 0.023949 2 6 0 -2.463609 -0.284209 -0.023245 3 6 0 -3.333464 2.172845 -0.032180 4 6 0 -4.422210 1.116891 0.020398 5 6 0 -2.003728 0.431454 -1.324303 6 1 0 -2.254771 -0.136462 -2.234755 7 6 0 -2.523666 1.896726 -1.329939 8 1 0 -3.075608 2.172659 -2.243003 9 1 0 -3.732471 3.203850 -0.034381 10 1 0 -2.125262 -1.336657 -0.017803 11 6 0 -2.396677 1.945334 1.184409 12 1 0 -1.547667 2.652271 1.117871 13 1 0 -2.935628 2.175553 2.117027 14 6 0 -1.882192 0.489915 1.190195 15 1 0 -0.777270 0.473209 1.127556 16 1 0 -2.159953 -0.021567 2.125309 17 8 0 -1.338805 2.729247 -1.336469 18 8 0 -0.559457 0.532187 -1.325788 19 6 0 -0.163598 1.910592 -1.421114 20 1 0 0.476448 2.141142 -0.554176 21 1 0 0.300291 2.069176 -2.408819 22 1 0 -4.578688 -1.041313 0.075071 23 1 0 -5.454011 1.431085 0.066904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517585 0.000000 3 C 2.408539 2.606501 0.000000 4 C 1.342015 2.408548 1.517621 0.000000 5 C 2.457053 1.554483 2.543663 2.850807 0.000000 6 H 2.838808 2.226257 3.368652 3.369630 1.102032 7 C 2.849412 2.543135 1.554411 2.456832 1.554795 8 H 3.366469 3.367205 2.225809 2.837423 2.241591 9 H 3.361255 3.711697 1.105523 2.198668 3.512638 10 H 2.198485 1.105511 3.711680 3.361150 2.201802 11 C 2.866798 2.536488 1.552231 2.478714 2.956328 12 H 3.863676 3.280855 2.177507 3.438726 3.332301 13 H 3.295401 3.294540 2.185720 2.779666 3.969013 14 C 2.478794 1.552337 2.536266 2.865871 2.518112 15 H 3.438806 2.177559 3.281445 3.863381 2.741815 16 H 2.779168 2.185743 3.293529 3.293105 3.482737 17 O 4.132365 3.474286 2.447330 3.734725 2.392096 18 O 3.734458 2.447226 3.472794 4.132185 1.447780 19 C 4.566025 3.472931 3.470731 4.565490 2.362901 20 H 5.038336 3.848137 3.845636 5.037468 3.109245 21 H 5.395144 4.343792 4.343194 5.395364 3.027674 22 H 1.079592 2.248650 3.448608 2.164559 3.279894 23 H 2.164563 3.448603 2.248720 1.079580 3.852164 6 7 8 9 10 6 H 0.000000 7 C 2.241617 0.000000 8 H 2.450689 1.102028 0.000000 9 H 4.264144 2.201875 2.524447 0.000000 10 H 2.524306 3.512149 4.262625 4.816597 0.000000 11 C 4.005583 2.518022 3.501397 2.203103 3.505773 12 H 4.417819 2.741385 3.722916 2.530868 4.187472 13 H 4.974634 3.482675 4.362277 2.514142 4.189250 14 C 3.501635 2.956633 4.005336 3.505504 2.203341 15 H 3.722881 3.334003 4.419406 4.188044 2.530721 16 H 4.362608 3.968737 4.973450 4.188125 2.514676 17 O 3.139777 1.448113 2.036684 2.765921 4.346145 18 O 2.036517 2.391672 3.140612 4.344368 2.766794 19 C 3.037342 2.361869 3.037102 4.041337 4.045002 20 H 3.933368 3.108413 3.933222 4.372018 4.376264 21 H 3.379863 3.027945 3.381553 4.815455 4.816634 22 H 3.399212 3.850875 4.238198 4.330066 2.472883 23 H 4.241459 3.279468 3.397410 2.473187 4.329912 11 12 13 14 15 11 C 0.000000 12 H 1.106799 0.000000 13 H 1.101474 1.775389 0.000000 14 C 1.543687 2.189274 2.193198 0.000000 15 H 2.189260 2.311259 2.921564 1.106822 0.000000 16 H 2.193178 2.922198 2.330038 1.101455 1.775424 17 O 2.844019 2.464414 3.844874 3.419636 3.387691 18 O 3.416643 3.382718 4.494420 2.842813 2.463699 19 C 3.431705 2.985328 4.502532 3.433777 2.989713 20 H 3.363907 2.674703 4.333448 3.366388 2.679931 21 H 4.494470 4.023989 5.564689 4.495575 4.026685 22 H 3.861588 4.890509 4.149392 3.295338 4.225195 23 H 3.295537 4.225559 3.331590 3.860760 4.890236 16 17 18 19 20 16 H 0.000000 17 O 4.497241 0.000000 18 O 3.844256 2.331216 0.000000 19 C 4.505086 1.434738 1.437286 0.000000 20 H 4.336769 2.062278 2.063303 1.101995 0.000000 21 H 5.566177 2.066945 2.067476 1.102679 1.864379 22 H 3.330711 5.167825 4.537898 5.517729 6.006527 23 H 4.147052 4.537577 5.167617 5.516575 6.005020 21 22 23 21 H 0.000000 22 H 6.296767 0.000000 23 H 6.296693 2.622786 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 -2.031182 -0.669384 -0.673912 2 6 0 -0.808376 -1.303037 -0.036502 3 6 0 -0.806390 1.303462 -0.034522 4 6 0 -2.030675 0.672630 -0.671978 5 6 0 0.418260 -0.777749 -0.833907 6 1 0 0.497664 -1.225500 -1.837744 7 6 0 0.418614 0.777046 -0.833549 8 1 0 0.496705 1.225189 -1.837310 9 1 0 -0.834208 2.408552 -0.048132 10 1 0 -0.838105 -2.408042 -0.051844 11 6 0 -0.704765 0.771012 1.419986 12 1 0 0.228842 1.153252 1.875261 13 1 0 -1.540640 1.164877 2.019509 14 6 0 -0.706814 -0.772674 1.418885 15 1 0 0.225357 -1.158004 1.874551 16 1 0 -1.544329 -1.165157 2.016991 17 8 0 1.634334 1.164993 -0.149039 18 8 0 1.632489 -1.166223 -0.147756 19 6 0 2.402985 0.000529 0.185137 20 1 0 2.566456 0.000337 1.274940 21 1 0 3.316997 -0.001632 -0.431692 22 1 0 -2.810408 -1.308911 -1.060348 23 1 0 -2.808847 1.313874 -1.057655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0163502 1.1779851 1.0678464 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8264278593 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product pm6 opt ex 2 jjr 115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000171 -0.000066 -0.000236 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.112626810812 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006236 0.000097754 0.000087353 2 6 -0.000766637 0.000863839 -0.000333273 3 6 -0.000077439 -0.001178674 -0.000242273 4 6 0.000060653 -0.000061800 -0.000198578 5 6 0.001984959 0.000836481 0.002146733 6 1 -0.000793969 -0.001279858 -0.000897135 7 6 0.001965671 0.000700249 0.002045336 8 1 -0.001382195 0.000510575 -0.000935535 9 1 0.000060986 0.000730258 0.000038390 10 1 0.000524537 -0.000527229 0.000067840 11 6 -0.000111786 0.000150288 -0.000595901 12 1 -0.000330455 0.000105341 0.000243101 13 1 -0.000147910 -0.000012381 0.000395530 14 6 0.000031878 -0.000232401 -0.000629739 15 1 -0.000197546 -0.000285976 0.000234856 16 1 -0.000124664 -0.000086202 0.000400328 17 8 -0.001570671 0.000198737 -0.001613811 18 8 -0.000691551 -0.000046287 -0.001671980 19 6 0.001570107 -0.000527085 0.001601249 20 1 -0.000387752 -0.000143565 -0.001032914 21 1 -0.000448109 -0.000109575 0.001001825 22 1 0.000188545 0.000775789 -0.000085997 23 1 0.000637113 -0.000478281 -0.000025406 ------------------------------------------------------------------- Cartesian Forces: Max 0.002146733 RMS 0.000824902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001595223 RMS 0.000368839 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.34D-04 DEPred=-1.84D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.4321D+00 5.1557D-01 Trust test= 1.27D+00 RLast= 1.72D-01 DXMaxT set to 8.52D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00079 0.00443 0.00504 0.00773 0.01094 Eigenvalues --- 0.01525 0.02141 0.02932 0.03286 0.03679 Eigenvalues --- 0.04071 0.04423 0.04579 0.05042 0.05097 Eigenvalues --- 0.05185 0.05232 0.05692 0.06409 0.06982 Eigenvalues --- 0.07776 0.07842 0.07959 0.07967 0.08637 Eigenvalues --- 0.08802 0.09053 0.09695 0.09886 0.10879 Eigenvalues --- 0.11513 0.11826 0.12239 0.15271 0.15949 Eigenvalues --- 0.16097 0.19057 0.19573 0.22523 0.24737 Eigenvalues --- 0.25727 0.26989 0.27174 0.27597 0.27633 Eigenvalues --- 0.29798 0.30636 0.30769 0.31461 0.31517 Eigenvalues --- 0.31564 0.31581 0.31582 0.31582 0.32264 Eigenvalues --- 0.35420 0.37184 0.37230 0.37430 0.38334 Eigenvalues --- 0.38892 0.41684 0.50871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-5.73951448D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50158 -0.42282 0.16473 -0.24349 Iteration 1 RMS(Cart)= 0.05475982 RMS(Int)= 0.00748075 Iteration 2 RMS(Cart)= 0.00960047 RMS(Int)= 0.00168214 Iteration 3 RMS(Cart)= 0.00011846 RMS(Int)= 0.00167917 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00167917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86782 -0.00052 0.00102 0.00289 0.00431 2.87213 R2 2.53604 -0.00099 -0.00147 -0.00069 -0.00122 2.53482 R3 2.04013 -0.00075 0.00110 -0.00045 0.00065 2.04078 R4 2.93755 -0.00027 0.00060 0.00049 0.00090 2.93845 R5 2.08911 0.00066 -0.00118 0.00140 0.00022 2.08934 R6 2.93349 -0.00026 0.00006 -0.00183 -0.00188 2.93162 R7 2.86789 -0.00055 0.00116 0.00291 0.00445 2.87234 R8 2.93741 -0.00026 0.00022 -0.00013 -0.00011 2.93730 R9 2.08914 0.00066 -0.00118 0.00139 0.00021 2.08935 R10 2.93329 -0.00020 0.00018 -0.00117 -0.00112 2.93217 R11 2.04011 -0.00075 0.00107 -0.00053 0.00054 2.04065 R12 2.08254 0.00158 -0.00309 0.00062 -0.00248 2.08006 R13 2.93814 0.00076 -0.00420 -0.01130 -0.01547 2.92267 R14 2.73591 -0.00071 0.00220 0.00204 0.00433 2.74024 R15 2.08253 0.00160 -0.00329 0.00032 -0.00297 2.07956 R16 2.73654 -0.00086 0.00321 0.00406 0.00751 2.74404 R17 2.09155 -0.00020 0.00063 0.00131 0.00194 2.09349 R18 2.08148 0.00040 -0.00084 0.00024 -0.00060 2.08088 R19 2.91715 0.00044 -0.00054 0.00012 -0.00078 2.91637 R20 2.09159 -0.00021 0.00065 0.00131 0.00196 2.09355 R21 2.08145 0.00041 -0.00085 0.00028 -0.00057 2.08088 R22 2.71126 0.00084 -0.00231 0.00343 0.00067 2.71193 R23 2.71608 -0.00032 0.00084 -0.00075 -0.00045 2.71563 R24 2.08247 -0.00107 0.00241 -0.00005 0.00236 2.08483 R25 2.08376 -0.00110 0.00180 -0.00205 -0.00025 2.08351 A1 2.00053 0.00023 -0.00050 -0.00150 -0.00218 1.99835 A2 2.07668 0.00017 -0.00064 0.00099 0.00007 2.07675 A3 2.20578 -0.00040 0.00193 0.00060 0.00226 2.20804 A4 1.85383 -0.00029 0.00235 -0.00102 0.00081 1.85464 A5 1.97127 0.00020 -0.00222 -0.00187 -0.00370 1.96757 A6 1.87952 -0.00023 -0.00006 -0.00239 -0.00248 1.87704 A7 1.93036 -0.00012 -0.00039 -0.00062 -0.00091 1.92945 A8 1.89005 0.00058 -0.00128 0.00597 0.00506 1.89511 A9 1.93507 -0.00012 0.00162 0.00020 0.00149 1.93656 A10 1.85362 -0.00029 0.00205 -0.00186 -0.00034 1.85328 A11 1.97147 0.00019 -0.00219 -0.00213 -0.00392 1.96755 A12 1.87950 -0.00023 0.00017 -0.00191 -0.00177 1.87773 A13 1.93053 -0.00013 -0.00024 -0.00014 -0.00029 1.93025 A14 1.89011 0.00057 -0.00135 0.00592 0.00495 1.89506 A15 1.93486 -0.00010 0.00156 0.00036 0.00159 1.93645 A16 2.00048 0.00022 -0.00056 -0.00175 -0.00240 1.99808 A17 2.20581 -0.00039 0.00189 0.00078 0.00252 2.20833 A18 2.07675 0.00017 -0.00070 0.00088 0.00002 2.07678 A19 1.96798 -0.00048 0.00322 -0.00551 -0.00281 1.96518 A20 1.91557 -0.00015 -0.00005 0.00051 0.00058 1.91615 A21 1.90500 0.00053 -0.00065 0.01279 0.01416 1.91916 A22 1.98941 0.00027 0.00220 0.00253 0.00528 1.99469 A23 1.83616 -0.00015 -0.00587 -0.01504 -0.02013 1.81602 A24 1.84214 0.00005 0.00069 0.00565 0.00320 1.84534 A25 1.91622 -0.00016 0.00028 0.00108 0.00147 1.91770 A26 1.96744 -0.00046 0.00332 -0.00374 -0.00093 1.96651 A27 1.90488 0.00056 -0.00126 0.01120 0.01194 1.91682 A28 1.98937 0.00029 0.00229 0.00382 0.00660 1.99597 A29 1.84232 -0.00003 0.00096 0.00389 0.00180 1.84412 A30 1.83601 -0.00013 -0.00610 -0.01581 -0.02115 1.81485 A31 1.89886 0.00001 -0.00041 0.00128 0.00082 1.89968 A32 1.91525 0.00007 -0.00019 -0.00252 -0.00277 1.91248 A33 1.92013 -0.00009 -0.00051 -0.00094 -0.00129 1.91884 A34 1.86788 -0.00010 0.00049 -0.00173 -0.00122 1.86667 A35 1.92492 0.00016 -0.00061 0.00468 0.00384 1.92876 A36 1.93581 -0.00005 0.00124 -0.00076 0.00061 1.93642 A37 1.92028 -0.00010 -0.00052 -0.00118 -0.00151 1.91876 A38 1.89878 0.00001 -0.00035 0.00152 0.00112 1.89990 A39 1.91517 0.00007 -0.00030 -0.00285 -0.00322 1.91195 A40 1.92488 0.00017 -0.00052 0.00495 0.00418 1.92906 A41 1.93580 -0.00005 0.00118 -0.00083 0.00047 1.93627 A42 1.86793 -0.00010 0.00051 -0.00157 -0.00103 1.86690 A43 1.92030 -0.00007 0.00260 0.00316 -0.00552 1.91478 A44 1.91936 0.00012 0.00250 0.00425 -0.00487 1.91449 A45 1.89411 -0.00002 0.00174 0.00839 0.00046 1.89457 A46 1.88594 0.00031 0.00166 0.01013 0.01377 1.89971 A47 1.89165 -0.00024 -0.00124 -0.00851 -0.00741 1.88424 A48 1.88434 0.00030 0.00142 0.00864 0.01199 1.89633 A49 1.88936 -0.00017 -0.00234 -0.01115 -0.01109 1.87827 A50 2.01556 -0.00017 -0.00102 -0.00642 -0.00752 2.00803 D1 -1.02406 -0.00024 0.00208 0.00144 0.00322 -1.02084 D2 3.14024 -0.00001 0.00230 0.00402 0.00601 -3.13693 D3 0.99771 0.00018 0.00174 0.00668 0.00827 1.00598 D4 2.13730 -0.00024 -0.02302 -0.00291 -0.02602 2.11128 D5 0.01841 -0.00002 -0.02280 -0.00033 -0.02323 -0.00481 D6 -2.12412 0.00017 -0.02337 0.00233 -0.02097 -2.14509 D7 0.00148 -0.00003 -0.00108 -0.00377 -0.00485 -0.00337 D8 -3.12153 0.00002 -0.02478 0.00166 -0.02298 3.13867 D9 3.12160 -0.00001 0.02611 0.00095 0.02694 -3.13465 D10 -0.00141 0.00003 0.00242 0.00638 0.00881 0.00740 D11 -1.26932 0.00012 -0.00596 0.00349 -0.00260 -1.27193 D12 0.96895 -0.00002 -0.00066 0.00296 0.00274 0.97169 D13 2.97998 0.00026 -0.00024 0.01719 0.01497 2.99496 D14 0.87556 0.00011 -0.00741 0.00020 -0.00713 0.86843 D15 3.11384 -0.00003 -0.00211 -0.00033 -0.00179 3.11205 D16 -1.15831 0.00025 -0.00168 0.01390 0.01044 -1.14787 D17 2.99922 0.00026 -0.00647 0.00392 -0.00257 2.99665 D18 -1.04569 0.00012 -0.00117 0.00339 0.00277 -1.04292 D19 0.96534 0.00039 -0.00075 0.01762 0.01500 0.98034 D20 -0.95065 0.00006 -0.00087 -0.00330 -0.00422 -0.95487 D21 -3.06108 -0.00009 0.00032 -0.00961 -0.00914 -3.07022 D22 1.18387 -0.00002 0.00007 -0.00699 -0.00673 1.17714 D23 1.04716 -0.00010 0.00120 -0.00271 -0.00201 1.04515 D24 -1.06328 -0.00025 0.00239 -0.00902 -0.00692 -1.07020 D25 -3.10151 -0.00018 0.00214 -0.00640 -0.00452 -3.10603 D26 -3.11527 0.00005 0.00090 0.00052 0.00110 -3.11416 D27 1.05748 -0.00010 0.00209 -0.00579 -0.00381 1.05367 D28 -0.98076 -0.00003 0.00184 -0.00317 -0.00140 -0.98216 D29 1.02206 0.00029 -0.00068 0.00350 0.00312 1.02518 D30 -2.13664 0.00023 0.02119 -0.00150 0.01981 -2.11683 D31 3.14114 0.00005 -0.00090 0.00080 0.00020 3.14134 D32 -0.01755 0.00000 0.02097 -0.00420 0.01688 -0.00067 D33 -0.99966 -0.00012 -0.00022 -0.00150 -0.00158 -1.00124 D34 2.12483 -0.00017 0.02165 -0.00649 0.01511 2.13994 D35 -0.97044 -0.00002 0.00097 -0.00188 -0.00131 -0.97175 D36 1.26790 -0.00013 0.00672 0.00117 0.00803 1.27593 D37 -2.98199 -0.00021 0.00038 -0.01343 -0.01110 -2.99309 D38 -3.11555 0.00001 0.00248 0.00198 0.00385 -3.11170 D39 -0.87721 -0.00010 0.00823 0.00503 0.01319 -0.86402 D40 1.15609 -0.00018 0.00189 -0.00957 -0.00594 1.15015 D41 1.04410 -0.00015 0.00157 -0.00220 -0.00115 1.04294 D42 -3.00075 -0.00026 0.00732 0.00086 0.00818 -2.99256 D43 -0.96745 -0.00034 0.00099 -0.01375 -0.01094 -0.97840 D44 3.06001 0.00009 -0.00029 0.01105 0.01059 3.07060 D45 -1.18491 0.00002 -0.00005 0.00829 0.00804 -1.17687 D46 0.94957 -0.00006 0.00104 0.00507 0.00615 0.95572 D47 1.06243 0.00026 -0.00211 0.01123 0.00942 1.07184 D48 3.10070 0.00018 -0.00187 0.00846 0.00686 3.10756 D49 -1.04802 0.00011 -0.00078 0.00524 0.00497 -1.04305 D50 -1.05845 0.00011 -0.00191 0.00733 0.00554 -1.05292 D51 0.97982 0.00004 -0.00167 0.00457 0.00298 0.98280 D52 3.11429 -0.00004 -0.00058 0.00135 0.00109 3.11538 D53 0.00131 0.00001 -0.00037 -0.00143 -0.00181 -0.00050 D54 -2.22487 0.00054 -0.00678 -0.00032 -0.00708 -2.23195 D55 2.05227 0.00056 -0.00119 0.01442 0.01401 2.06628 D56 2.22769 -0.00056 0.00556 -0.00644 -0.00090 2.22679 D57 0.00151 -0.00003 -0.00084 -0.00533 -0.00618 -0.00467 D58 -2.00453 0.00000 0.00475 0.00941 0.01491 -1.98962 D59 -2.04936 -0.00057 0.00004 -0.01982 -0.02056 -2.06992 D60 2.00764 -0.00004 -0.00637 -0.01871 -0.02584 1.98181 D61 0.00160 -0.00001 -0.00077 -0.00397 -0.00475 -0.00315 D62 -2.12398 0.00013 0.02621 0.11853 0.14495 -1.97904 D63 2.04308 0.00051 0.02617 0.12688 0.15243 2.19551 D64 -0.06620 0.00025 0.02619 0.12856 0.15459 0.08839 D65 2.12228 -0.00019 -0.02453 -0.11341 -0.13823 1.98406 D66 0.06370 -0.00026 -0.02474 -0.12238 -0.14700 -0.08331 D67 -2.04556 -0.00052 -0.02485 -0.12093 -0.14521 -2.19077 D68 0.00101 0.00000 -0.00033 -0.00185 -0.00218 -0.00117 D69 2.09570 0.00006 -0.00144 0.00242 0.00090 2.09660 D70 -2.12125 0.00001 -0.00039 0.00309 0.00258 -2.11867 D71 -2.09370 -0.00006 0.00091 -0.00582 -0.00482 -2.09852 D72 0.00099 0.00000 -0.00020 -0.00154 -0.00174 -0.00075 D73 2.06722 -0.00005 0.00085 -0.00088 -0.00006 2.06716 D74 2.12328 -0.00001 -0.00009 -0.00616 -0.00613 2.11715 D75 -2.06522 0.00005 -0.00120 -0.00188 -0.00305 -2.06827 D76 0.00101 0.00000 -0.00015 -0.00122 -0.00137 -0.00036 D77 -0.10673 0.00042 0.04200 0.20590 0.24749 0.14076 D78 -2.14582 -0.00009 0.03852 0.18573 0.22538 -1.92044 D79 1.94143 0.00008 0.03950 0.19258 0.23060 2.17202 D80 0.10779 -0.00043 -0.04248 -0.20855 -0.25072 -0.14292 D81 2.14792 0.00009 -0.03885 -0.18743 -0.22749 1.92043 D82 -1.94182 -0.00004 -0.04069 -0.19690 -0.23620 -2.17802 Item Value Threshold Converged? Maximum Force 0.001595 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.334582 0.001800 NO RMS Displacement 0.062807 0.001200 NO Predicted change in Energy=-2.508949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.968074 -0.146002 0.052519 2 6 0 -2.456516 -0.278575 -0.034741 3 6 0 -3.326422 2.173112 -0.044376 4 6 0 -4.416888 1.118033 0.045161 5 6 0 -2.033079 0.425863 -1.354728 6 1 0 -2.305345 -0.154074 -2.249787 7 6 0 -2.550223 1.883442 -1.359525 8 1 0 -3.121358 2.159487 -2.258753 9 1 0 -3.727948 3.203253 -0.048596 10 1 0 -2.119040 -1.331436 -0.031192 11 6 0 -2.365517 1.957105 1.154614 12 1 0 -1.520926 2.668876 1.069015 13 1 0 -2.889380 2.192010 2.094257 14 6 0 -1.848753 0.502929 1.159639 15 1 0 -0.744254 0.482870 1.075799 16 1 0 -2.108712 -0.003853 2.102044 17 8 0 -1.364961 2.719656 -1.426225 18 8 0 -0.587776 0.521294 -1.423271 19 6 0 -0.189465 1.900049 -1.349163 20 1 0 0.302721 2.073363 -0.377123 21 1 0 0.433616 2.115346 -2.232919 22 1 0 -4.569875 -1.041235 0.104042 23 1 0 -5.448169 1.434231 0.096025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519868 0.000000 3 C 2.408194 2.601462 0.000000 4 C 1.341370 2.408310 1.519975 0.000000 5 C 2.459996 1.554959 2.538235 2.849795 0.000000 6 H 2.839955 2.223686 3.364852 3.368034 1.100721 7 C 2.850055 2.537351 1.554353 2.458339 1.546608 8 H 3.372564 3.366362 2.223894 2.840958 2.237647 9 H 3.359374 3.706732 1.105636 2.198084 3.506060 10 H 2.197996 1.105630 3.706725 3.359439 2.201645 11 C 2.864588 2.533992 1.551636 2.478518 2.958380 12 H 3.865920 3.283455 2.178356 3.440928 3.341846 13 H 3.286118 3.289954 2.182914 2.772274 3.968377 14 C 2.477569 1.551344 2.534299 2.866310 2.522292 15 H 3.440290 2.178288 3.283185 3.867025 2.751687 16 H 2.770918 2.182268 3.290763 3.288932 3.484200 17 O 4.144259 3.480964 2.460802 3.747590 2.390184 18 O 3.748287 2.461706 3.482821 4.144211 1.450071 19 C 4.519837 3.407877 3.408450 4.519601 2.360544 20 H 4.832169 3.641734 3.645731 4.833807 3.020915 21 H 5.450853 4.349219 4.350971 5.450841 3.116112 22 H 1.079936 2.251044 3.449671 2.165481 3.273488 23 H 2.165574 3.449753 2.251103 1.079865 3.845040 6 7 8 9 10 6 H 0.000000 7 C 2.236962 0.000000 8 H 2.453267 1.100458 0.000000 9 H 4.259188 2.201698 2.518372 0.000000 10 H 2.518543 3.505115 4.260660 4.811683 0.000000 11 C 4.006325 2.521991 3.501904 2.203819 3.504481 12 H 4.427054 2.752120 3.727586 2.530920 4.191741 13 H 4.971511 3.484086 4.359308 2.513489 4.186362 14 C 3.502044 2.957036 4.006134 3.504704 2.203640 15 H 3.728569 3.339750 4.425032 4.191321 2.531239 16 H 4.358861 3.967276 4.972127 4.187207 2.512624 17 O 3.133832 1.452085 2.022826 2.777667 4.350414 18 O 2.022201 2.389709 3.130615 4.352392 2.777637 19 C 3.083423 2.360839 3.080692 3.988819 3.987832 20 H 3.907730 3.023322 3.907975 4.198914 4.192523 21 H 3.557030 3.117674 3.555342 4.824254 4.821200 22 H 3.384621 3.843795 4.233866 4.329875 2.471659 23 H 4.231181 3.273913 3.388957 2.471743 4.329919 11 12 13 14 15 11 C 0.000000 12 H 1.107826 0.000000 13 H 1.101154 1.775158 0.000000 14 C 1.543275 2.192489 2.193036 0.000000 15 H 2.192732 2.319889 2.925743 1.107858 0.000000 16 H 2.192927 2.925085 2.330518 1.101152 1.775337 17 O 2.871120 2.500625 3.872474 3.440149 3.413007 18 O 3.444910 3.419703 4.523458 2.874339 2.504259 19 C 3.317733 2.865565 4.385421 3.316514 2.862975 20 H 3.078836 2.402424 4.038725 3.075181 2.395163 21 H 4.397223 3.876777 5.456430 4.395287 3.872980 22 H 3.866903 4.898182 4.151974 3.302005 4.231144 23 H 3.301022 4.230164 3.333851 3.867091 4.898148 16 17 18 19 20 16 H 0.000000 17 O 4.518778 0.000000 18 O 3.875161 2.331699 0.000000 19 C 4.383969 1.435091 1.437048 0.000000 20 H 4.034365 2.073517 2.072758 1.103243 0.000000 21 H 5.454021 2.061753 2.059071 1.102546 1.860880 22 H 3.335491 5.172765 4.542169 5.472746 5.802967 23 H 4.152610 4.543363 5.173503 5.473529 5.805609 21 22 23 21 H 0.000000 22 H 6.360842 0.000000 23 H 6.362648 2.626670 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 -2.039050 -0.673124 -0.641430 2 6 0 -0.798516 -1.300925 -0.027476 3 6 0 -0.800153 1.300529 -0.033791 4 6 0 -2.038952 0.668234 -0.646903 5 6 0 0.409714 -0.774990 -0.852987 6 1 0 0.468137 -1.229574 -1.853751 7 6 0 0.408303 0.771614 -0.855920 8 1 0 0.470520 1.223690 -1.857301 9 1 0 -0.830178 2.405580 -0.053550 10 1 0 -0.827015 -2.406089 -0.042273 11 6 0 -0.676529 0.774805 1.420825 12 1 0 0.260792 1.165157 1.863920 13 1 0 -1.506822 1.168832 2.027371 14 6 0 -0.674565 -0.768464 1.424347 15 1 0 0.263999 -1.154725 1.868474 16 1 0 -1.503683 -1.161677 2.033020 17 8 0 1.650264 1.165929 -0.215140 18 8 0 1.652256 -1.165769 -0.215737 19 6 0 2.336711 0.001748 0.267517 20 1 0 2.302675 -0.000445 1.370232 21 1 0 3.349457 -0.000851 -0.168313 22 1 0 -2.813671 -1.317203 -1.030514 23 1 0 -2.816138 1.309461 -1.035384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0067717 1.1846118 1.0773801 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 389.1744371568 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product pm6 opt ex 2 jjr 115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001196 -0.002303 -0.000472 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113089046962 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001076296 -0.000551318 -0.002210311 2 6 -0.002178326 0.000094964 0.000381125 3 6 -0.001747158 -0.001619676 0.000381692 4 6 0.000622351 0.001134891 -0.001125590 5 6 0.004761962 -0.002714995 0.002799766 6 1 -0.001366568 -0.001932651 -0.001719162 7 6 0.002994802 0.005793287 0.002689696 8 1 -0.002332165 0.000571590 -0.001761585 9 1 0.000300373 0.000781051 0.000099548 10 1 0.000715442 -0.000435130 0.000117883 11 6 0.000454579 0.000875687 -0.001111505 12 1 -0.000948814 -0.000346954 0.000610384 13 1 -0.000102590 -0.000003470 0.000780786 14 6 0.000917346 -0.000369180 -0.001018564 15 1 -0.000989471 -0.000309379 0.000632856 16 1 -0.000041135 -0.000046312 0.000834735 17 8 -0.002506071 -0.002596838 -0.001820905 18 8 -0.002993567 0.000979624 -0.001656857 19 6 0.003677688 0.000334456 0.002200666 20 1 -0.000650897 -0.000052371 -0.001291353 21 1 -0.000993688 -0.000066898 0.000725999 22 1 0.000402730 0.001032159 0.000872873 23 1 0.000926879 -0.000552537 0.000587822 ------------------------------------------------------------------- Cartesian Forces: Max 0.005793287 RMS 0.001657337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003700549 RMS 0.000718873 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -4.62D-04 DEPred=-2.51D-04 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 6.90D-01 DXNew= 1.4321D+00 2.0691D+00 Trust test= 1.84D+00 RLast= 6.90D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00039 0.00447 0.00506 0.00775 0.01104 Eigenvalues --- 0.01606 0.02139 0.02959 0.03280 0.03686 Eigenvalues --- 0.04038 0.04425 0.04559 0.05050 0.05121 Eigenvalues --- 0.05216 0.05233 0.05680 0.06111 0.07021 Eigenvalues --- 0.07777 0.07833 0.07943 0.07974 0.08560 Eigenvalues --- 0.08704 0.09033 0.09718 0.10013 0.10675 Eigenvalues --- 0.11555 0.11892 0.12300 0.15300 0.15998 Eigenvalues --- 0.16141 0.18999 0.21112 0.23117 0.24844 Eigenvalues --- 0.25741 0.26968 0.27177 0.27582 0.27947 Eigenvalues --- 0.29815 0.30631 0.30772 0.31461 0.31518 Eigenvalues --- 0.31578 0.31582 0.31582 0.31588 0.32264 Eigenvalues --- 0.35700 0.37222 0.37230 0.37449 0.38273 Eigenvalues --- 0.38814 0.50655 0.51532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.48584261D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.75718 0.00000 0.00359 0.00000 0.23923 Iteration 1 RMS(Cart)= 0.04630765 RMS(Int)= 0.06644465 Iteration 2 RMS(Cart)= 0.06864238 RMS(Int)= 0.01935893 Iteration 3 RMS(Cart)= 0.02788428 RMS(Int)= 0.00692011 Iteration 4 RMS(Cart)= 0.00099463 RMS(Int)= 0.00685776 Iteration 5 RMS(Cart)= 0.00000458 RMS(Int)= 0.00685776 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00685776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87213 -0.00154 -0.00206 0.00901 0.00832 2.88045 R2 2.53482 -0.00004 0.00185 0.00135 0.00667 2.54149 R3 2.04078 -0.00104 -0.00164 -0.00040 -0.00204 2.03874 R4 2.93845 -0.00016 -0.00103 0.00140 -0.00022 2.93823 R5 2.08934 0.00063 0.00165 0.00199 0.00364 2.09298 R6 2.93162 0.00024 0.00027 -0.00373 -0.00408 2.92753 R7 2.87234 -0.00155 -0.00227 0.00976 0.00898 2.88132 R8 2.93730 0.00000 -0.00039 0.00058 -0.00035 2.93695 R9 2.08935 0.00062 0.00166 0.00188 0.00354 2.09289 R10 2.93217 0.00011 0.00010 -0.00406 -0.00457 2.92760 R11 2.04065 -0.00102 -0.00158 -0.00062 -0.00220 2.03845 R12 2.08006 0.00275 0.00467 0.00172 0.00639 2.08645 R13 2.92267 0.00370 0.00788 -0.02400 -0.01539 2.90727 R14 2.74024 -0.00187 -0.00369 0.00552 0.00230 2.74254 R15 2.07956 0.00279 0.00502 0.00051 0.00553 2.08510 R16 2.74404 -0.00247 -0.00563 0.01217 0.00725 2.75129 R17 2.09349 -0.00099 -0.00112 0.00119 0.00007 2.09355 R18 2.08088 0.00071 0.00129 0.00110 0.00238 2.08326 R19 2.91637 0.00093 0.00129 -0.00145 -0.00198 2.91438 R20 2.09355 -0.00103 -0.00115 0.00105 -0.00009 2.09345 R21 2.08088 0.00075 0.00129 0.00131 0.00260 2.08347 R22 2.71193 0.00067 0.00313 -0.00333 -0.00202 2.70991 R23 2.71563 0.00018 -0.00116 0.00086 -0.00224 2.71339 R24 2.08483 -0.00144 -0.00382 0.00113 -0.00269 2.08214 R25 2.08351 -0.00116 -0.00257 -0.00453 -0.00710 2.07641 A1 1.99835 0.00050 0.00110 -0.00491 -0.00434 1.99401 A2 2.07675 0.00003 0.00148 0.00250 0.00427 2.08102 A3 2.20804 -0.00052 -0.00269 0.00217 -0.00019 2.20785 A4 1.85464 -0.00075 -0.00260 -0.00641 -0.01121 1.84343 A5 1.96757 0.00052 0.00367 -0.00385 0.00151 1.96908 A6 1.87704 -0.00036 -0.00032 -0.00636 -0.00678 1.87026 A7 1.92945 -0.00015 0.00010 -0.00298 -0.00269 1.92676 A8 1.89511 0.00098 0.00105 0.02024 0.02315 1.91826 A9 1.93656 -0.00023 -0.00196 0.00006 -0.00342 1.93314 A10 1.85328 -0.00067 -0.00228 -0.00323 -0.00763 1.84564 A11 1.96755 0.00052 0.00364 -0.00436 0.00093 1.96849 A12 1.87773 -0.00040 -0.00052 -0.00903 -0.00966 1.86807 A13 1.93025 -0.00018 -0.00020 -0.00214 -0.00215 1.92810 A14 1.89506 0.00098 0.00118 0.01935 0.02239 1.91745 A15 1.93645 -0.00024 -0.00188 0.00010 -0.00330 1.93315 A16 1.99808 0.00052 0.00115 -0.00488 -0.00442 1.99366 A17 2.20833 -0.00055 -0.00275 0.00251 -0.00025 2.20807 A18 2.07678 0.00003 0.00150 0.00238 0.00380 2.08058 A19 1.96518 -0.00067 -0.00409 -0.01398 -0.02051 1.94467 A20 1.91615 -0.00033 0.00007 0.00025 0.00053 1.91668 A21 1.91916 0.00132 -0.00147 0.05426 0.06090 1.98006 A22 1.99469 0.00054 -0.00421 0.01200 0.01143 2.00612 A23 1.81602 -0.00003 0.01151 -0.04369 -0.02865 1.78737 A24 1.84534 -0.00072 -0.00116 -0.00708 -0.02132 1.82402 A25 1.91770 -0.00050 -0.00061 0.00223 0.00180 1.91950 A26 1.96651 -0.00061 -0.00457 -0.00998 -0.01695 1.94956 A27 1.91682 0.00137 -0.00017 0.04825 0.05645 1.97326 A28 1.99597 0.00052 -0.00450 0.01336 0.01255 2.00853 A29 1.84412 -0.00061 -0.00129 -0.00648 -0.02086 1.82326 A30 1.81485 -0.00006 0.01198 -0.04663 -0.03136 1.78349 A31 1.89968 0.00006 0.00029 0.00695 0.00699 1.90666 A32 1.91248 0.00014 0.00078 -0.00735 -0.00685 1.90563 A33 1.91884 0.00009 0.00085 -0.00281 -0.00130 1.91754 A34 1.86667 -0.00018 -0.00047 -0.00694 -0.00725 1.85942 A35 1.92876 0.00020 0.00029 0.01397 0.01323 1.94199 A36 1.93642 -0.00031 -0.00173 -0.00379 -0.00497 1.93145 A37 1.91876 0.00002 0.00079 -0.00168 -0.00022 1.91854 A38 1.89990 0.00010 0.00022 0.00655 0.00652 1.90642 A39 1.91195 0.00019 0.00094 -0.00706 -0.00639 1.90556 A40 1.92906 0.00020 0.00019 0.01324 0.01240 1.94146 A41 1.93627 -0.00029 -0.00165 -0.00377 -0.00485 1.93143 A42 1.86690 -0.00021 -0.00050 -0.00732 -0.00766 1.85924 A43 1.91478 0.00121 -0.00190 -0.02976 -0.07603 1.83875 A44 1.91449 0.00114 -0.00179 -0.02873 -0.07565 1.83884 A45 1.89457 -0.00107 -0.00168 -0.03342 -0.07459 1.81998 A46 1.89971 0.00030 -0.00475 0.04002 0.04258 1.94230 A47 1.88424 -0.00026 0.00278 -0.02064 -0.00737 1.87687 A48 1.89633 0.00060 -0.00414 0.04251 0.04554 1.94187 A49 1.87827 0.00020 0.00491 -0.02077 -0.00521 1.87306 A50 2.00803 0.00013 0.00262 -0.01095 -0.00869 1.99935 D1 -1.02084 -0.00078 -0.00211 -0.01100 -0.01463 -1.03547 D2 -3.13693 -0.00041 -0.00266 -0.00074 -0.00479 3.14147 D3 1.00598 -0.00020 -0.00233 0.00611 0.00326 1.00924 D4 2.11128 -0.00007 0.00772 -0.03707 -0.03011 2.08117 D5 -0.00481 0.00031 0.00717 -0.02682 -0.02027 -0.02508 D6 -2.14509 0.00052 0.00750 -0.01996 -0.01222 -2.15731 D7 -0.00337 0.00010 0.00125 0.00743 0.00866 0.00529 D8 3.13867 0.00066 0.00842 -0.04673 -0.03730 3.10137 D9 -3.13465 -0.00068 -0.00935 0.03582 0.02544 -3.10921 D10 0.00740 -0.00013 -0.00218 -0.01835 -0.02052 -0.01313 D11 -1.27193 0.00021 0.00862 0.00562 0.01312 -1.25881 D12 0.97169 0.00012 -0.00002 0.01085 0.01273 0.98443 D13 2.99496 -0.00019 -0.00222 0.03371 0.02321 3.01817 D14 0.86843 0.00028 0.01150 -0.00487 0.00641 0.87484 D15 3.11205 0.00020 0.00286 0.00036 0.00602 3.11807 D16 -1.14787 -0.00011 0.00066 0.02323 0.01650 -1.13137 D17 2.99665 0.00053 0.00982 0.00650 0.01570 3.01235 D18 -1.04292 0.00045 0.00118 0.01173 0.01532 -1.02760 D19 0.98034 0.00014 -0.00102 0.03460 0.02579 1.00614 D20 -0.95487 0.00042 0.00142 -0.01166 -0.01052 -0.96539 D21 -3.07022 0.00010 0.00055 -0.03106 -0.02989 -3.10011 D22 1.17714 0.00019 0.00050 -0.02205 -0.02080 1.15633 D23 1.04515 -0.00015 -0.00126 -0.01227 -0.01560 1.02955 D24 -1.07020 -0.00046 -0.00213 -0.03167 -0.03497 -1.10517 D25 -3.10603 -0.00038 -0.00218 -0.02266 -0.02588 -3.13191 D26 -3.11416 0.00016 -0.00168 -0.00264 -0.00575 -3.11991 D27 1.05367 -0.00016 -0.00255 -0.02204 -0.02511 1.02856 D28 -0.98216 -0.00007 -0.00261 -0.01302 -0.01603 -0.99819 D29 1.02518 0.00065 0.00065 -0.00120 0.00098 1.02616 D30 -2.11683 0.00014 -0.00602 0.04856 0.04330 -2.07353 D31 3.14134 0.00029 0.00104 -0.00858 -0.00617 3.13517 D32 -0.00067 -0.00022 -0.00563 0.04117 0.03614 0.03548 D33 -1.00124 0.00005 0.00065 -0.01759 -0.01643 -1.01767 D34 2.13994 -0.00046 -0.00601 0.03216 0.02589 2.16583 D35 -0.97175 -0.00004 -0.00067 -0.00576 -0.00837 -0.98012 D36 1.27593 -0.00024 -0.01062 0.00609 -0.00354 1.27239 D37 -2.99309 0.00020 0.00133 -0.02700 -0.01749 -3.01058 D38 -3.11170 -0.00015 -0.00356 0.00284 -0.00348 -3.11518 D39 -0.86402 -0.00034 -0.01351 0.01469 0.00135 -0.86267 D40 1.15015 0.00009 -0.00155 -0.01840 -0.01260 1.13755 D41 1.04294 -0.00038 -0.00187 -0.00856 -0.01280 1.03014 D42 -2.99256 -0.00057 -0.01182 0.00329 -0.00797 -3.00053 D43 -0.97840 -0.00014 0.00013 -0.02980 -0.02192 -1.00031 D44 3.07060 -0.00007 -0.00081 0.03354 0.03212 3.10272 D45 -1.17687 -0.00017 -0.00077 0.02505 0.02354 -1.15333 D46 0.95572 -0.00041 -0.00188 0.01371 0.01212 0.96783 D47 1.07184 0.00044 0.00152 0.03224 0.03492 1.10676 D48 3.10756 0.00033 0.00156 0.02375 0.02633 3.13389 D49 -1.04305 0.00009 0.00046 0.01241 0.01491 -1.02813 D50 -1.05292 0.00017 0.00218 0.02210 0.02480 -1.02812 D51 0.98280 0.00007 0.00222 0.01361 0.01622 0.99902 D52 3.11538 -0.00017 0.00111 0.00227 0.00480 3.12018 D53 -0.00050 -0.00004 0.00063 -0.00183 -0.00123 -0.00173 D54 -2.23195 0.00080 0.01075 -0.00094 0.01022 -2.22174 D55 2.06628 0.00098 -0.00060 0.05267 0.05457 2.12085 D56 2.22679 -0.00080 -0.00805 -0.01100 -0.01952 2.20727 D57 -0.00467 0.00003 0.00207 -0.01011 -0.00807 -0.01274 D58 -1.98962 0.00022 -0.00929 0.04349 0.03628 -1.95334 D59 -2.06992 -0.00102 0.00298 -0.06209 -0.06141 -2.13133 D60 1.98181 -0.00018 0.01310 -0.06120 -0.04996 1.93185 D61 -0.00315 0.00000 0.00174 -0.00760 -0.00561 -0.00876 D62 -1.97904 0.00036 -0.06149 0.37502 0.30991 -1.66912 D63 2.19551 0.00050 -0.06257 0.38893 0.32062 2.51613 D64 0.08839 0.00024 -0.06281 0.39937 0.32994 0.41832 D65 1.98406 -0.00046 0.05823 -0.36368 -0.30177 1.68228 D66 -0.08331 -0.00023 0.05975 -0.38748 -0.32112 -0.40443 D67 -2.19077 -0.00052 0.05971 -0.37756 -0.31218 -2.50295 D68 -0.00117 0.00001 0.00056 -0.00008 0.00047 -0.00070 D69 2.09660 0.00027 0.00147 0.01543 0.01651 2.11311 D70 -2.11867 -0.00005 -0.00007 0.01239 0.01178 -2.10689 D71 -2.09852 -0.00026 -0.00054 -0.01581 -0.01597 -2.11449 D72 -0.00075 0.00000 0.00037 -0.00030 0.00007 -0.00068 D73 2.06716 -0.00031 -0.00116 -0.00334 -0.00466 2.06250 D74 2.11715 0.00003 0.00096 -0.01370 -0.01220 2.10494 D75 -2.06827 0.00029 0.00187 0.00181 0.00384 -2.06443 D76 -0.00036 -0.00002 0.00033 -0.00123 -0.00090 -0.00126 D77 0.14076 0.00031 -0.10086 0.64708 0.53845 0.67921 D78 -1.92044 0.00003 -0.09247 0.59259 0.50444 -1.41600 D79 2.17202 -0.00015 -0.09444 0.59387 0.49229 2.66431 D80 -0.14292 -0.00031 0.10200 -0.65251 -0.54302 -0.68594 D81 1.92043 -0.00021 0.09323 -0.59958 -0.51088 1.40956 D82 -2.17802 0.00045 0.09695 -0.59962 -0.49572 -2.67375 Item Value Threshold Converged? Maximum Force 0.003701 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.896359 0.001800 NO RMS Displacement 0.134578 0.001200 NO Predicted change in Energy=-6.248987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.929942 -0.135317 0.083974 2 6 0 -2.417822 -0.262216 -0.060206 3 6 0 -3.287785 2.184331 -0.069231 4 6 0 -4.380459 1.131881 0.083121 5 6 0 -2.067769 0.418014 -1.413824 6 1 0 -2.397755 -0.195301 -2.270558 7 6 0 -2.582357 1.867858 -1.417437 8 1 0 -3.213334 2.138049 -2.281337 9 1 0 -3.685438 3.217980 -0.073409 10 1 0 -2.072788 -1.314652 -0.056504 11 6 0 -2.296240 1.982131 1.103810 12 1 0 -1.462445 2.705005 1.005858 13 1 0 -2.805295 2.217020 2.053025 14 6 0 -1.779270 0.529141 1.108545 15 1 0 -0.676165 0.495377 1.012345 16 1 0 -2.026427 0.031373 2.060755 17 8 0 -1.392038 2.675686 -1.641634 18 8 0 -0.640499 0.538198 -1.647697 19 6 0 -0.293536 1.861059 -1.210252 20 1 0 -0.171612 1.900877 -0.115923 21 1 0 0.593012 2.171989 -1.780068 22 1 0 -4.529695 -1.029580 0.151200 23 1 0 -5.410685 1.446842 0.138162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524269 0.000000 3 C 2.411763 2.596634 0.000000 4 C 1.344900 2.411637 1.524729 0.000000 5 C 2.453011 1.554842 2.533031 2.845873 0.000000 6 H 2.809807 2.211456 3.361642 3.351467 1.104101 7 C 2.843049 2.531079 1.554169 2.454895 1.538461 8 H 3.358037 3.365640 2.213842 2.822272 2.241299 9 H 3.365880 3.703888 1.107509 2.204397 3.500482 10 H 2.204447 1.107558 3.703952 3.366061 2.201017 11 C 2.862277 2.531166 1.549217 2.471578 2.972733 12 H 3.873737 3.294486 2.181464 3.441071 3.384023 13 H 3.267335 3.280623 2.176657 2.745758 3.974847 14 C 2.473184 1.549185 2.530302 2.860240 2.541245 15 H 3.441906 2.181212 3.292861 3.871743 2.798008 16 H 2.749331 2.176663 3.280716 3.265520 3.496270 17 O 4.161780 3.490618 2.511521 3.780050 2.367613 18 O 3.777928 2.513895 3.494200 4.163592 1.451289 19 C 4.345571 3.216130 3.220553 4.348271 2.296023 20 H 4.279146 3.118900 3.129387 4.283150 2.734747 21 H 5.408828 4.236555 4.241191 5.411904 3.207852 22 H 1.078856 2.256889 3.452557 2.167676 3.256672 23 H 2.167663 3.452167 2.256901 1.078701 3.826518 6 7 8 9 10 6 H 0.000000 7 C 2.240205 0.000000 8 H 2.471803 1.103385 0.000000 9 H 4.258647 2.201369 2.502814 0.000000 10 H 2.502116 3.498596 4.262848 4.810996 0.000000 11 C 4.017197 2.540001 3.510640 2.200690 3.502147 12 H 4.474537 2.797745 3.767321 2.523818 4.202235 13 H 4.967771 3.495099 4.354242 2.509640 4.178443 14 C 3.510794 2.969460 4.017017 3.501477 2.200697 15 H 3.770724 3.379514 4.470341 4.200852 2.523728 16 H 4.353107 3.972349 4.969970 4.178688 2.509326 17 O 3.106377 1.455922 2.003844 2.830741 4.347282 18 O 2.003478 2.364705 3.095239 4.351008 2.831325 19 C 3.127396 2.298189 3.122366 3.826048 3.818641 20 H 3.740605 2.739840 3.741303 3.752805 3.735991 21 H 3.845689 3.210446 3.839361 4.723549 4.715276 22 H 3.332581 3.827256 4.205225 4.336472 2.482095 23 H 4.192411 3.255239 3.340672 2.481566 4.336508 11 12 13 14 15 11 C 0.000000 12 H 1.107861 0.000000 13 H 1.102415 1.771422 0.000000 14 C 1.542225 2.201206 2.189452 0.000000 15 H 2.200783 2.345365 2.929209 1.107807 0.000000 16 H 2.189520 2.929026 2.320290 1.102526 1.771347 17 O 2.972551 2.648590 3.982232 3.510141 3.508536 18 O 3.520967 3.523068 4.604360 2.982240 2.660626 19 C 3.062738 2.643811 4.133354 3.059123 2.636557 20 H 2.451203 1.889780 3.426451 2.442447 1.871628 21 H 4.086633 3.502912 5.122803 4.082983 3.495627 22 H 3.868616 4.907708 4.138950 3.303174 4.232820 23 H 3.304357 4.233730 3.323843 3.869237 4.907664 16 17 18 19 20 16 H 0.000000 17 O 4.593748 0.000000 18 O 3.991276 2.265768 0.000000 19 C 4.129183 1.434020 1.435864 0.000000 20 H 3.416623 2.101800 2.103112 1.101820 0.000000 21 H 5.118165 2.052632 2.051425 1.098787 1.851358 22 H 3.322405 5.175726 4.562872 5.306071 5.258500 23 H 4.141633 4.563688 5.173935 5.308014 5.264845 21 22 23 21 H 0.000000 22 H 6.342079 0.000000 23 H 6.344274 2.628494 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 -2.017053 -0.681455 -0.636115 2 6 0 -0.769564 -1.298933 -0.014914 3 6 0 -0.774034 1.297572 -0.040333 4 6 0 -2.021345 0.663401 -0.646008 5 6 0 0.423447 -0.776833 -0.864425 6 1 0 0.446616 -1.250905 -1.861299 7 6 0 0.420635 0.761570 -0.877536 8 1 0 0.454784 1.220812 -1.880227 9 1 0 -0.799733 2.404471 -0.066607 10 1 0 -0.790832 -2.406280 -0.018905 11 6 0 -0.666843 0.785213 1.417772 12 1 0 0.252721 1.193438 1.881571 13 1 0 -1.514465 1.178066 2.003026 14 6 0 -0.663612 -0.756939 1.432493 15 1 0 0.258097 -1.151819 1.903407 16 1 0 -1.508955 -1.142101 2.026302 17 8 0 1.715778 1.132338 -0.325409 18 8 0 1.720340 -1.133417 -0.319304 19 6 0 2.133344 0.003557 0.454274 20 1 0 1.656791 0.005325 1.447703 21 1 0 3.231939 0.003564 0.474855 22 1 0 -2.781496 -1.328598 -1.037068 23 1 0 -2.784256 1.299732 -1.066299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9890655 1.2007446 1.1085299 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 390.5990612723 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product pm6 opt ex 2 jjr 115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.003314 0.007537 -0.000362 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.108538386726 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9971 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 0.001595649 0.003797389 -0.002719149 2 6 -0.003212036 -0.001500051 0.000763374 3 6 -0.003779945 -0.001238230 0.001194682 4 6 0.003710183 -0.001907559 -0.004646350 5 6 0.002624163 -0.014659938 -0.003119531 6 1 -0.001898130 -0.000830887 -0.001415030 7 6 -0.005162975 0.014791943 -0.003049437 8 1 -0.002315926 -0.000692932 -0.001365979 9 1 0.000275446 -0.000157253 0.000022334 10 1 0.000066330 0.000289618 0.000106532 11 6 -0.001613362 0.001822460 0.000560208 12 1 -0.000625647 -0.000676588 0.000910952 13 1 0.000073587 0.000112762 0.001051139 14 6 -0.000233147 -0.002555734 0.000717046 15 1 -0.000822716 0.000136469 0.000922506 16 1 0.000111262 -0.000005075 0.001007259 17 8 -0.005777704 -0.001058793 0.008505067 18 8 -0.003179310 -0.002387184 0.008881947 19 6 0.017376793 0.005613369 -0.009393989 20 1 0.001832045 0.000569281 -0.001223786 21 1 -0.000574918 -0.000057655 -0.001026197 22 1 0.000598474 0.000814200 0.001394388 23 1 0.000931883 -0.000219614 0.001922013 ------------------------------------------------------------------- Cartesian Forces: Max 0.017376793 RMS 0.004256871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012151108 RMS 0.002482522 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 9 8 DE= 4.55D-03 DEPred=-6.25D-04 R=-7.28D+00 Trust test=-7.28D+00 RLast= 1.50D+00 DXMaxT set to 7.16D-01 ITU= -1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69932. Iteration 1 RMS(Cart)= 0.05615955 RMS(Int)= 0.02996752 Iteration 2 RMS(Cart)= 0.04288507 RMS(Int)= 0.00269481 Iteration 3 RMS(Cart)= 0.00235989 RMS(Int)= 0.00167760 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00167760 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00167760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88045 -0.00315 -0.00582 0.00000 -0.00616 2.87429 R2 2.54149 -0.00292 -0.00467 0.00000 -0.00553 2.53597 R3 2.03874 -0.00092 0.00143 0.00000 0.00143 2.04017 R4 2.93823 0.00155 0.00015 0.00000 0.00032 2.93854 R5 2.09298 -0.00025 -0.00255 0.00000 -0.00255 2.09043 R6 2.92753 0.00119 0.00285 0.00000 0.00299 2.93052 R7 2.88132 -0.00329 -0.00628 0.00000 -0.00665 2.87467 R8 2.93695 0.00153 0.00024 0.00000 0.00040 2.93735 R9 2.09289 -0.00025 -0.00248 0.00000 -0.00248 2.09041 R10 2.92760 0.00124 0.00320 0.00000 0.00333 2.93093 R11 2.03845 -0.00086 0.00154 0.00000 0.00154 2.03999 R12 2.08645 0.00213 -0.00447 0.00000 -0.00447 2.08198 R13 2.90727 0.01215 0.01077 0.00000 0.01070 2.91797 R14 2.74254 0.00460 -0.00161 0.00000 -0.00172 2.74082 R15 2.08510 0.00222 -0.00387 0.00000 -0.00387 2.08123 R16 2.75129 0.00310 -0.00507 0.00000 -0.00525 2.74604 R17 2.09355 -0.00099 -0.00005 0.00000 -0.00005 2.09351 R18 2.08326 0.00090 -0.00167 0.00000 -0.00167 2.08160 R19 2.91438 0.00250 0.00139 0.00000 0.00178 2.91616 R20 2.09345 -0.00090 0.00007 0.00000 0.00007 2.09352 R21 2.08347 0.00085 -0.00182 0.00000 -0.00182 2.08166 R22 2.70991 0.00618 0.00141 0.00000 0.00182 2.71173 R23 2.71339 0.00546 0.00157 0.00000 0.00203 2.71541 R24 2.08214 -0.00099 0.00188 0.00000 0.00188 2.08402 R25 2.07641 0.00005 0.00497 0.00000 0.00497 2.08137 A1 1.99401 0.00165 0.00303 0.00000 0.00316 1.99717 A2 2.08102 -0.00077 -0.00299 0.00000 -0.00303 2.07798 A3 2.20785 -0.00085 0.00014 0.00000 0.00008 2.20793 A4 1.84343 -0.00203 0.00784 0.00000 0.00838 1.85181 A5 1.96908 0.00144 -0.00106 0.00000 -0.00146 1.96762 A6 1.87026 -0.00205 0.00474 0.00000 0.00476 1.87502 A7 1.92676 -0.00102 0.00188 0.00000 0.00180 1.92856 A8 1.91826 0.00434 -0.01619 0.00000 -0.01660 1.90167 A9 1.93314 -0.00061 0.00239 0.00000 0.00274 1.93588 A10 1.84564 -0.00199 0.00534 0.00000 0.00586 1.85151 A11 1.96849 0.00144 -0.00065 0.00000 -0.00105 1.96744 A12 1.86807 -0.00200 0.00675 0.00000 0.00677 1.87485 A13 1.92810 -0.00112 0.00150 0.00000 0.00142 1.92952 A14 1.91745 0.00431 -0.01566 0.00000 -0.01606 1.90139 A15 1.93315 -0.00056 0.00231 0.00000 0.00266 1.93580 A16 1.99366 0.00172 0.00309 0.00000 0.00324 1.99691 A17 2.20807 -0.00088 0.00018 0.00000 0.00019 2.20826 A18 2.08058 -0.00077 -0.00266 0.00000 -0.00264 2.07794 A19 1.94467 -0.00143 0.01434 0.00000 0.01485 1.95952 A20 1.91668 -0.00173 -0.00037 0.00000 -0.00045 1.91623 A21 1.98006 0.00507 -0.04259 0.00000 -0.04464 1.93542 A22 2.00612 0.00172 -0.00799 0.00000 -0.00872 1.99740 A23 1.78737 -0.00048 0.02004 0.00000 0.01922 1.80659 A24 1.82402 -0.00275 0.01491 0.00000 0.01809 1.84211 A25 1.91950 -0.00186 -0.00126 0.00000 -0.00135 1.91815 A26 1.94956 -0.00150 0.01186 0.00000 0.01237 1.96193 A27 1.97326 0.00526 -0.03947 0.00000 -0.04153 1.93173 A28 2.00853 0.00172 -0.00878 0.00000 -0.00949 1.99903 A29 1.82326 -0.00271 0.01458 0.00000 0.01774 1.84101 A30 1.78349 -0.00048 0.02193 0.00000 0.02114 1.80463 A31 1.90666 0.00041 -0.00489 0.00000 -0.00483 1.90184 A32 1.90563 0.00025 0.00479 0.00000 0.00486 1.91048 A33 1.91754 0.00002 0.00091 0.00000 0.00075 1.91829 A34 1.85942 -0.00025 0.00507 0.00000 0.00503 1.86445 A35 1.94199 0.00000 -0.00925 0.00000 -0.00901 1.93298 A36 1.93145 -0.00042 0.00348 0.00000 0.00334 1.93479 A37 1.91854 -0.00004 0.00015 0.00000 -0.00001 1.91853 A38 1.90642 0.00046 -0.00456 0.00000 -0.00450 1.90192 A39 1.90556 0.00026 0.00447 0.00000 0.00453 1.91009 A40 1.94146 -0.00001 -0.00867 0.00000 -0.00842 1.93304 A41 1.93143 -0.00039 0.00339 0.00000 0.00325 1.93468 A42 1.85924 -0.00026 0.00536 0.00000 0.00532 1.86456 A43 1.83875 0.00883 0.05317 0.00000 0.06439 1.90314 A44 1.83884 0.00842 0.05291 0.00000 0.06432 1.90316 A45 1.81998 -0.00579 0.05216 0.00000 0.06178 1.88176 A46 1.94230 -0.00089 -0.02978 0.00000 -0.03205 1.91024 A47 1.87687 0.00385 0.00516 0.00000 0.00307 1.87994 A48 1.94187 -0.00090 -0.03185 0.00000 -0.03408 1.90779 A49 1.87306 0.00396 0.00365 0.00000 0.00151 1.87457 A50 1.99935 -0.00047 0.00608 0.00000 0.00625 2.00559 D1 -1.03547 -0.00249 0.01023 0.00000 0.01056 -1.02491 D2 3.14147 -0.00074 0.00335 0.00000 0.00367 -3.13805 D3 1.00924 0.00053 -0.00228 0.00000 -0.00215 1.00709 D4 2.08117 -0.00120 0.02106 0.00000 0.02120 2.10237 D5 -0.02508 0.00055 0.01417 0.00000 0.01431 -0.01077 D6 -2.15731 0.00182 0.00854 0.00000 0.00849 -2.14882 D7 0.00529 -0.00016 -0.00606 0.00000 -0.00605 -0.00076 D8 3.10137 0.00164 0.02608 0.00000 0.02587 3.12725 D9 -3.10921 -0.00156 -0.01779 0.00000 -0.01758 -3.12679 D10 -0.01313 0.00024 0.01435 0.00000 0.01435 0.00122 D11 -1.25881 0.00049 -0.00917 0.00000 -0.00896 -1.26777 D12 0.98443 0.00029 -0.00891 0.00000 -0.00934 0.97508 D13 3.01817 -0.00118 -0.01623 0.00000 -0.01421 3.00395 D14 0.87484 0.00040 -0.00448 0.00000 -0.00449 0.87034 D15 3.11807 0.00020 -0.00421 0.00000 -0.00487 3.11320 D16 -1.13137 -0.00126 -0.01154 0.00000 -0.00974 -1.14112 D17 3.01235 0.00187 -0.01098 0.00000 -0.01091 3.00144 D18 -1.02760 0.00167 -0.01071 0.00000 -0.01129 -1.03889 D19 1.00614 0.00021 -0.01804 0.00000 -0.01616 0.98998 D20 -0.96539 0.00074 0.00736 0.00000 0.00742 -0.95798 D21 -3.10011 0.00048 0.02090 0.00000 0.02074 -3.07936 D22 1.15633 0.00039 0.01455 0.00000 0.01436 1.17069 D23 1.02955 -0.00057 0.01091 0.00000 0.01142 1.04097 D24 -1.10517 -0.00083 0.02446 0.00000 0.02475 -1.08042 D25 -3.13191 -0.00092 0.01810 0.00000 0.01837 -3.11355 D26 -3.11991 0.00067 0.00402 0.00000 0.00436 -3.11555 D27 1.02856 0.00041 0.01756 0.00000 0.01769 1.04624 D28 -0.99819 0.00033 0.01121 0.00000 0.01130 -0.98689 D29 1.02616 0.00278 -0.00069 0.00000 -0.00101 1.02515 D30 -2.07353 0.00113 -0.03028 0.00000 -0.03043 -2.10396 D31 3.13517 0.00093 0.00432 0.00000 0.00400 3.13917 D32 0.03548 -0.00072 -0.02528 0.00000 -0.02541 0.01006 D33 -1.01767 -0.00025 0.01149 0.00000 0.01136 -1.00631 D34 2.16583 -0.00190 -0.01810 0.00000 -0.01806 2.14777 D35 -0.98012 -0.00022 0.00585 0.00000 0.00629 -0.97383 D36 1.27239 -0.00062 0.00247 0.00000 0.00229 1.27468 D37 -3.01058 0.00113 0.01223 0.00000 0.01024 -3.00034 D38 -3.11518 -0.00010 0.00243 0.00000 0.00308 -3.11210 D39 -0.86267 -0.00049 -0.00094 0.00000 -0.00092 -0.86358 D40 1.13755 0.00126 0.00881 0.00000 0.00703 1.14458 D41 1.03014 -0.00155 0.00895 0.00000 0.00951 1.03965 D42 -3.00053 -0.00194 0.00557 0.00000 0.00552 -2.99502 D43 -1.00031 -0.00019 0.01533 0.00000 0.01346 -0.98685 D44 3.10272 -0.00049 -0.02246 0.00000 -0.02230 3.08042 D45 -1.15333 -0.00042 -0.01646 0.00000 -0.01627 -1.16960 D46 0.96783 -0.00076 -0.00847 0.00000 -0.00853 0.95930 D47 1.10676 0.00077 -0.02442 0.00000 -0.02471 1.08204 D48 3.13389 0.00084 -0.01842 0.00000 -0.01868 3.11521 D49 -1.02813 0.00050 -0.01043 0.00000 -0.01094 -1.03907 D50 -1.02812 -0.00036 -0.01735 0.00000 -0.01747 -1.04558 D51 0.99902 -0.00030 -0.01134 0.00000 -0.01143 0.98759 D52 3.12018 -0.00064 -0.00336 0.00000 -0.00369 3.11649 D53 -0.00173 -0.00010 0.00086 0.00000 0.00087 -0.00086 D54 -2.22174 0.00216 -0.00715 0.00000 -0.00719 -2.22893 D55 2.12085 0.00358 -0.03816 0.00000 -0.03882 2.08202 D56 2.20727 -0.00215 0.01365 0.00000 0.01372 2.22099 D57 -0.01274 0.00011 0.00565 0.00000 0.00566 -0.00708 D58 -1.95334 0.00153 -0.02537 0.00000 -0.02597 -1.97932 D59 -2.13133 -0.00359 0.04295 0.00000 0.04360 -2.08774 D60 1.93185 -0.00133 0.03494 0.00000 0.03553 1.96738 D61 -0.00876 0.00009 0.00392 0.00000 0.00390 -0.00486 D62 -1.66912 -0.00163 -0.21673 0.00000 -0.21643 -1.88555 D63 2.51613 -0.00218 -0.22422 0.00000 -0.22323 2.29290 D64 0.41832 -0.00276 -0.23073 0.00000 -0.22972 0.18860 D65 1.68228 0.00161 0.21103 0.00000 0.21075 1.89304 D66 -0.40443 0.00276 0.22457 0.00000 0.22361 -0.18082 D67 -2.50295 0.00214 0.21831 0.00000 0.21738 -2.28556 D68 -0.00070 -0.00001 -0.00033 0.00000 -0.00033 -0.00102 D69 2.11311 0.00053 -0.01155 0.00000 -0.01145 2.10166 D70 -2.10689 -0.00005 -0.00824 0.00000 -0.00811 -2.11500 D71 -2.11449 -0.00054 0.01117 0.00000 0.01108 -2.10341 D72 -0.00068 0.00000 -0.00005 0.00000 -0.00005 -0.00073 D73 2.06250 -0.00058 0.00326 0.00000 0.00330 2.06580 D74 2.10494 0.00005 0.00854 0.00000 0.00841 2.11335 D75 -2.06443 0.00059 -0.00268 0.00000 -0.00272 -2.06715 D76 -0.00126 0.00001 0.00063 0.00000 0.00063 -0.00063 D77 0.67921 -0.00747 -0.37655 0.00000 -0.37580 0.30341 D78 -1.41600 -0.00248 -0.35276 0.00000 -0.35410 -1.77011 D79 2.66431 -0.00404 -0.34426 0.00000 -0.34287 2.32144 D80 -0.68594 0.00772 0.37974 0.00000 0.37909 -0.30685 D81 1.40956 0.00274 0.35726 0.00000 0.35867 1.76823 D82 -2.67375 0.00436 0.34667 0.00000 0.34535 -2.32840 Item Value Threshold Converged? Maximum Force 0.012151 0.000450 NO RMS Force 0.002483 0.000300 NO Maximum Displacement 0.657260 0.001800 NO RMS Displacement 0.095975 0.001200 NO Predicted change in Energy=-3.650467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.959180 -0.143455 0.063681 2 6 0 -2.447522 -0.274524 -0.042050 3 6 0 -3.317294 2.175438 -0.051524 4 6 0 -4.408352 1.121105 0.058261 5 6 0 -2.046264 0.422476 -1.372930 6 1 0 -2.336819 -0.167044 -2.257163 7 6 0 -2.562598 1.877708 -1.377377 8 1 0 -3.152116 2.151110 -2.266570 9 1 0 -3.718189 3.206428 -0.055934 10 1 0 -2.108393 -1.327463 -0.038636 11 6 0 -2.345964 1.964209 1.139039 12 1 0 -1.504816 2.679487 1.048770 13 1 0 -2.864584 2.199267 2.081990 14 6 0 -1.829117 0.510178 1.143989 15 1 0 -0.725088 0.485659 1.055487 16 1 0 -2.084555 0.006515 2.089780 17 8 0 -1.376644 2.709742 -1.490777 18 8 0 -0.604053 0.521388 -1.490607 19 6 0 -0.211729 1.891748 -1.309011 20 1 0 0.176195 2.027436 -0.285631 21 1 0 0.500430 2.139710 -2.111795 22 1 0 -4.560421 -1.038343 0.120646 23 1 0 -5.439272 1.436967 0.111078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521009 0.000000 3 C 2.408849 2.599790 0.000000 4 C 1.341975 2.408879 1.521210 0.000000 5 C 2.458329 1.555011 2.536633 2.848834 0.000000 6 H 2.831771 2.220480 3.363539 3.363297 1.101737 7 C 2.848191 2.535437 1.554380 2.457705 1.544124 8 H 3.368449 3.365805 2.221330 2.836173 2.238231 9 H 3.360669 3.705646 1.106199 2.199531 3.504311 10 H 2.199490 1.106210 3.705661 3.360757 2.201474 11 C 2.863757 2.533221 1.550980 2.476358 2.962558 12 H 3.868243 3.287060 2.179401 3.440957 3.354384 13 H 3.280253 3.287116 2.181145 2.764260 3.970278 14 C 2.476180 1.550765 2.533182 2.864348 2.527791 15 H 3.440758 2.179276 3.286390 3.868422 2.765267 16 H 2.764378 2.180694 3.287713 3.281679 3.487814 17 O 4.150490 3.485890 2.474480 3.756932 2.386181 18 O 3.756955 2.475918 3.488341 4.151066 1.450380 19 C 4.479925 3.361056 3.362483 4.480510 2.351248 20 H 4.683601 3.498892 3.504451 4.685912 2.949142 21 H 5.462020 4.336219 4.338318 5.462860 3.159187 22 H 1.079611 2.252605 3.450130 2.165695 3.268906 23 H 2.165791 3.450104 2.252680 1.079515 3.839788 6 7 8 9 10 6 H 0.000000 7 C 2.237411 0.000000 8 H 2.457364 1.101338 0.000000 9 H 4.258392 2.201613 2.514169 0.000000 10 H 2.514083 3.503092 4.260695 4.811227 0.000000 11 C 4.009552 2.527205 3.504709 2.203195 3.504064 12 H 4.441189 2.765491 3.739553 2.529240 4.195522 13 H 4.970535 3.487380 4.358322 2.512714 4.184102 14 C 3.504886 2.960645 4.009351 3.504022 2.203071 15 H 3.741303 3.351577 4.438497 4.194817 2.529437 16 H 4.357714 3.968761 4.971596 4.184769 2.512015 17 O 3.128127 1.453144 2.016489 2.790753 4.352378 18 O 2.015943 2.385021 3.122618 4.354948 2.790970 19 C 3.107029 2.351905 3.103235 3.948905 3.946456 20 H 3.875296 2.952171 3.875187 4.075415 4.066411 21 H 3.659539 3.160720 3.655841 4.812608 4.808871 22 H 3.370095 3.839104 4.225486 4.331121 2.474146 23 H 4.219790 3.268792 3.375543 2.474067 4.331194 11 12 13 14 15 11 C 0.000000 12 H 1.107837 0.000000 13 H 1.101533 1.774014 0.000000 14 C 1.543166 2.195482 2.192045 0.000000 15 H 2.195525 2.328284 2.927048 1.107842 0.000000 16 H 2.191987 2.926531 2.327374 1.101565 1.774117 17 O 2.900230 2.542959 3.903743 3.461907 3.443040 18 O 3.468577 3.452130 4.548487 2.905513 2.549219 19 C 3.248563 2.802095 4.316376 3.246828 2.798477 20 H 2.897408 2.243122 3.857655 2.892605 2.233379 21 H 4.324429 3.781738 5.377239 4.322302 3.777493 22 H 3.867332 4.901060 4.147873 3.302297 4.231582 23 H 3.302005 4.231201 3.330858 3.867694 4.901063 16 17 18 19 20 16 H 0.000000 17 O 4.541911 0.000000 18 O 3.908472 2.320730 0.000000 19 C 4.314320 1.434984 1.436936 0.000000 20 H 3.851972 2.080679 2.080609 1.102815 0.000000 21 H 5.374560 2.057670 2.055413 1.101416 1.858120 22 H 3.331535 5.175061 4.547719 5.435115 5.656818 23 H 4.149167 4.548718 5.175231 5.436054 5.660344 21 22 23 21 H 0.000000 22 H 6.379343 0.000000 23 H 6.380835 2.626715 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 -2.035975 -0.675176 -0.634447 2 6 0 -0.791452 -1.300218 -0.022929 3 6 0 -0.793798 1.299546 -0.034425 4 6 0 -2.037107 0.666783 -0.640950 5 6 0 0.410022 -0.775387 -0.859034 6 1 0 0.455056 -1.234891 -1.859361 7 6 0 0.408267 0.768726 -0.864706 8 1 0 0.459303 1.222457 -1.866937 9 1 0 -0.822909 2.405144 -0.056348 10 1 0 -0.818287 -2.406034 -0.035180 11 6 0 -0.670042 0.777730 1.420887 12 1 0 0.263491 1.173526 1.867165 13 1 0 -1.503574 1.171231 2.024009 14 6 0 -0.667783 -0.765420 1.427439 15 1 0 0.267211 -1.154737 1.876364 16 1 0 -1.499848 -1.156116 2.034457 17 8 0 1.667044 1.160300 -0.253331 18 8 0 1.669856 -1.160429 -0.252269 19 6 0 2.287583 0.002157 0.323571 20 1 0 2.121355 0.001184 1.413786 21 1 0 3.345034 0.000090 0.015494 22 1 0 -2.808940 -1.319980 -1.024718 23 1 0 -2.811377 1.306707 -1.036369 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0000331 1.1880675 1.0844212 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 389.4236229130 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product pm6 opt ex 2 jjr 115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000893 0.001032 -0.000090 Ang= 0.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.002417 -0.006614 0.000276 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113291605388 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001328818 0.000226939 -0.002374416 2 6 -0.002515457 -0.000324661 0.000545184 3 6 -0.002350750 -0.001563778 0.000674204 4 6 0.001302592 0.000697812 -0.002188710 5 6 0.005005258 -0.005048128 0.002074919 6 1 -0.001340289 -0.001686396 -0.001623084 7 6 0.001966970 0.008063302 0.002015207 8 1 -0.002240032 0.000369684 -0.001644440 9 1 0.000347416 0.000517960 0.000080985 10 1 0.000574421 -0.000196496 0.000118682 11 6 0.000555770 0.001096605 -0.001083169 12 1 -0.001033341 -0.000556173 0.000684675 13 1 -0.000038930 0.000034044 0.000841235 14 6 0.001128844 -0.000514270 -0.000997061 15 1 -0.001164689 -0.000210632 0.000704669 16 1 0.000016362 -0.000029057 0.000865358 17 8 -0.003139871 -0.003039206 -0.000696681 18 8 -0.003366194 0.000917064 -0.000469664 19 6 0.005095218 0.000931916 0.001308206 20 1 -0.000519608 -0.000075347 -0.001088155 21 1 -0.000960551 -0.000106403 0.000210263 22 1 0.000448985 0.000932792 0.001040702 23 1 0.000899059 -0.000437571 0.001001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.008063302 RMS 0.001906571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005118053 RMS 0.000835421 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 10 ITU= 0 -1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.00452 0.00509 0.00778 0.01120 Eigenvalues --- 0.01609 0.02143 0.02949 0.03273 0.03691 Eigenvalues --- 0.04030 0.04427 0.04552 0.05052 0.05111 Eigenvalues --- 0.05234 0.05250 0.05676 0.06137 0.07022 Eigenvalues --- 0.07784 0.07832 0.07938 0.07973 0.08568 Eigenvalues --- 0.08598 0.09010 0.09751 0.10057 0.10488 Eigenvalues --- 0.11469 0.11868 0.12290 0.15272 0.15986 Eigenvalues --- 0.16216 0.18944 0.21007 0.23289 0.24761 Eigenvalues --- 0.25760 0.26864 0.27180 0.27583 0.28229 Eigenvalues --- 0.29818 0.30623 0.30864 0.31461 0.31519 Eigenvalues --- 0.31578 0.31582 0.31582 0.31589 0.32344 Eigenvalues --- 0.35831 0.37223 0.37230 0.37449 0.38214 Eigenvalues --- 0.38733 0.50028 0.50993 RFO step: Lambda=-3.06683458D-04 EMin= 1.97482678D-03 Quartic linear search produced a step of -0.08934. Iteration 1 RMS(Cart)= 0.00819259 RMS(Int)= 0.00006689 Iteration 2 RMS(Cart)= 0.00003228 RMS(Int)= 0.00006078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87429 -0.00192 -0.00019 -0.00184 -0.00205 2.87224 R2 2.53597 -0.00034 -0.00010 -0.00137 -0.00150 2.53447 R3 2.04017 -0.00097 0.00005 -0.00145 -0.00140 2.03877 R4 2.93854 -0.00022 -0.00001 -0.00026 -0.00026 2.93828 R5 2.09043 0.00036 -0.00010 0.00102 0.00092 2.09136 R6 2.93052 0.00037 0.00010 -0.00038 -0.00029 2.93023 R7 2.87467 -0.00196 -0.00021 -0.00195 -0.00217 2.87250 R8 2.93735 -0.00010 0.00000 -0.00045 -0.00044 2.93691 R9 2.09041 0.00036 -0.00010 0.00102 0.00092 2.09134 R10 2.93093 0.00031 0.00011 -0.00005 0.00007 2.93099 R11 2.03999 -0.00094 0.00006 -0.00142 -0.00136 2.03863 R12 2.08198 0.00256 -0.00017 0.00443 0.00426 2.08624 R13 2.91797 0.00512 0.00042 0.00804 0.00846 2.92643 R14 2.74082 -0.00160 -0.00005 -0.00177 -0.00183 2.73900 R15 2.08123 0.00262 -0.00015 0.00451 0.00437 2.08559 R16 2.74604 -0.00247 -0.00018 -0.00291 -0.00310 2.74295 R17 2.09351 -0.00120 0.00000 -0.00179 -0.00179 2.09172 R18 2.08160 0.00075 -0.00006 0.00156 0.00149 2.08309 R19 2.91616 0.00101 0.00002 0.00089 0.00091 2.91707 R20 2.09352 -0.00121 0.00000 -0.00178 -0.00178 2.09174 R21 2.08166 0.00075 -0.00007 0.00154 0.00147 2.08313 R22 2.71173 0.00144 0.00002 0.00499 0.00502 2.71675 R23 2.71541 0.00085 0.00002 0.00227 0.00231 2.71772 R24 2.08402 -0.00120 0.00007 -0.00252 -0.00245 2.08157 R25 2.08137 -0.00080 0.00019 -0.00228 -0.00208 2.07929 A1 1.99717 0.00069 0.00011 0.00108 0.00120 1.99837 A2 2.07798 -0.00014 -0.00011 0.00084 0.00072 2.07871 A3 2.20793 -0.00053 0.00001 -0.00191 -0.00191 2.20602 A4 1.85181 -0.00089 0.00025 -0.00374 -0.00347 1.84833 A5 1.96762 0.00067 0.00000 0.00265 0.00263 1.97025 A6 1.87502 -0.00047 0.00018 -0.00255 -0.00236 1.87266 A7 1.92856 -0.00021 0.00008 -0.00043 -0.00035 1.92820 A8 1.90167 0.00118 -0.00059 0.00577 0.00517 1.90683 A9 1.93588 -0.00027 0.00006 -0.00162 -0.00155 1.93433 A10 1.85151 -0.00083 0.00016 -0.00459 -0.00441 1.84710 A11 1.96744 0.00067 0.00001 0.00261 0.00260 1.97004 A12 1.87485 -0.00048 0.00026 -0.00157 -0.00130 1.87355 A13 1.92952 -0.00025 0.00006 -0.00064 -0.00057 1.92895 A14 1.90139 0.00117 -0.00057 0.00579 0.00521 1.90660 A15 1.93580 -0.00026 0.00006 -0.00154 -0.00148 1.93433 A16 1.99691 0.00071 0.00010 0.00117 0.00126 1.99816 A17 2.20826 -0.00056 0.00001 -0.00189 -0.00192 2.20634 A18 2.07794 -0.00014 -0.00010 0.00089 0.00074 2.07868 A19 1.95952 -0.00059 0.00051 -0.00663 -0.00612 1.95340 A20 1.91623 -0.00052 -0.00001 -0.00042 -0.00043 1.91580 A21 1.93542 0.00158 -0.00145 0.01068 0.00915 1.94457 A22 1.99740 0.00058 -0.00024 -0.00100 -0.00128 1.99612 A23 1.80659 -0.00001 0.00084 0.00063 0.00146 1.80805 A24 1.84211 -0.00094 0.00029 -0.00215 -0.00176 1.84035 A25 1.91815 -0.00067 -0.00004 -0.00133 -0.00139 1.91676 A26 1.96193 -0.00057 0.00041 -0.00695 -0.00654 1.95538 A27 1.93173 0.00167 -0.00133 0.01174 0.01034 1.94207 A28 1.99903 0.00057 -0.00027 -0.00128 -0.00160 1.99743 A29 1.84101 -0.00087 0.00028 -0.00179 -0.00140 1.83960 A30 1.80463 -0.00001 0.00091 0.00100 0.00190 1.80653 A31 1.90184 0.00011 -0.00019 0.00227 0.00207 1.90391 A32 1.91048 0.00016 0.00018 -0.00010 0.00008 1.91056 A33 1.91829 0.00012 0.00005 0.00066 0.00070 1.91899 A34 1.86445 -0.00019 0.00020 -0.00264 -0.00244 1.86201 A35 1.93298 0.00020 -0.00038 0.00238 0.00200 1.93499 A36 1.93479 -0.00040 0.00015 -0.00258 -0.00244 1.93235 A37 1.91853 0.00005 0.00002 0.00015 0.00015 1.91868 A38 1.90192 0.00015 -0.00018 0.00259 0.00241 1.90432 A39 1.91009 0.00020 0.00017 -0.00015 0.00002 1.91011 A40 1.93304 0.00020 -0.00036 0.00263 0.00228 1.93532 A41 1.93468 -0.00039 0.00014 -0.00261 -0.00247 1.93221 A42 1.86456 -0.00021 0.00021 -0.00259 -0.00238 1.86218 A43 1.90314 0.00184 0.00104 0.00077 0.00222 1.90535 A44 1.90316 0.00167 0.00101 0.00116 0.00258 1.90574 A45 1.88176 -0.00162 0.00114 -0.00594 -0.00445 1.87730 A46 1.91024 0.00021 -0.00094 0.00322 0.00220 1.91244 A47 1.87994 0.00010 0.00038 -0.00268 -0.00239 1.87755 A48 1.90779 0.00041 -0.00102 0.00409 0.00299 1.91078 A49 1.87457 0.00046 0.00033 -0.00062 -0.00038 1.87419 A50 2.00559 0.00029 0.00022 0.00126 0.00148 2.00707 D1 -1.02491 -0.00093 0.00036 -0.00020 0.00016 -1.02475 D2 -3.13805 -0.00048 0.00010 0.00125 0.00136 -3.13669 D3 1.00709 -0.00023 -0.00010 0.00337 0.00328 1.01037 D4 2.10237 -0.00008 0.00080 0.00022 0.00101 2.10337 D5 -0.01077 0.00038 0.00053 0.00167 0.00220 -0.00857 D6 -2.14882 0.00062 0.00033 0.00379 0.00412 -2.14470 D7 -0.00076 0.00002 -0.00023 -0.00422 -0.00445 -0.00522 D8 3.12725 0.00092 0.00102 0.01093 0.01192 3.13917 D9 -3.12679 -0.00092 -0.00070 -0.00470 -0.00540 -3.13218 D10 0.00122 -0.00002 0.00055 0.01044 0.01098 0.01220 D11 -1.26777 0.00018 -0.00037 0.00887 0.00849 -1.25928 D12 0.97508 0.00008 -0.00030 0.00199 0.00167 0.97675 D13 3.00395 -0.00045 -0.00080 0.00540 0.00467 3.00863 D14 0.87034 0.00031 -0.00017 0.00949 0.00930 0.87965 D15 3.11320 0.00021 -0.00010 0.00261 0.00248 3.11568 D16 -1.14112 -0.00032 -0.00060 0.00602 0.00549 -1.13563 D17 3.00144 0.00061 -0.00043 0.01099 0.01055 3.01199 D18 -1.03889 0.00051 -0.00036 0.00411 0.00373 -1.03516 D19 0.98998 -0.00002 -0.00086 0.00752 0.00673 0.99671 D20 -0.95798 0.00061 0.00028 0.00039 0.00067 -0.95730 D21 -3.07936 0.00023 0.00082 -0.00459 -0.00377 -3.08314 D22 1.17069 0.00030 0.00058 -0.00286 -0.00229 1.16840 D23 1.04097 -0.00008 0.00037 -0.00243 -0.00204 1.03893 D24 -1.08042 -0.00046 0.00091 -0.00741 -0.00649 -1.08690 D25 -3.11355 -0.00040 0.00067 -0.00568 -0.00500 -3.11855 D26 -3.11555 0.00027 0.00012 -0.00018 -0.00005 -3.11560 D27 1.04624 -0.00011 0.00066 -0.00516 -0.00449 1.04175 D28 -0.98689 -0.00005 0.00042 -0.00343 -0.00301 -0.98990 D29 1.02515 0.00092 0.00000 0.00650 0.00650 1.03165 D30 -2.10396 0.00010 -0.00115 -0.00740 -0.00856 -2.11251 D31 3.13917 0.00045 0.00019 0.00421 0.00440 -3.13962 D32 0.01006 -0.00037 -0.00096 -0.00969 -0.01066 -0.00060 D33 -1.00631 0.00021 0.00045 0.00285 0.00330 -1.00301 D34 2.14777 -0.00061 -0.00070 -0.01105 -0.01177 2.13600 D35 -0.97383 -0.00001 0.00019 -0.00157 -0.00137 -0.97521 D36 1.27468 -0.00024 0.00011 -0.00993 -0.00980 1.26488 D37 -3.00034 0.00047 0.00065 -0.00550 -0.00493 -3.00527 D38 -3.11210 -0.00015 0.00004 -0.00149 -0.00143 -3.11353 D39 -0.86358 -0.00038 -0.00004 -0.00984 -0.00986 -0.87345 D40 1.14458 0.00032 0.00050 -0.00542 -0.00499 1.13959 D41 1.03965 -0.00043 0.00029 -0.00298 -0.00266 1.03699 D42 -2.99502 -0.00066 0.00022 -0.01133 -0.01109 -3.00611 D43 -0.98685 0.00004 0.00076 -0.00690 -0.00622 -0.99307 D44 3.08042 -0.00021 -0.00088 0.00461 0.00374 3.08416 D45 -1.16960 -0.00029 -0.00065 0.00267 0.00203 -1.16757 D46 0.95930 -0.00061 -0.00032 -0.00018 -0.00050 0.95880 D47 1.08204 0.00042 -0.00091 0.00789 0.00697 1.08901 D48 3.11521 0.00035 -0.00068 0.00595 0.00526 3.12047 D49 -1.03907 0.00003 -0.00035 0.00310 0.00273 -1.03634 D50 -1.04558 0.00013 -0.00066 0.00583 0.00517 -1.04041 D51 0.98759 0.00005 -0.00043 0.00389 0.00346 0.99104 D52 3.11649 -0.00026 -0.00010 0.00104 0.00093 3.11742 D53 -0.00086 -0.00006 0.00003 -0.00110 -0.00106 -0.00192 D54 -2.22893 0.00082 -0.00027 0.01057 0.01030 -2.21862 D55 2.08202 0.00108 -0.00141 0.01110 0.00966 2.09169 D56 2.22099 -0.00082 0.00052 -0.01125 -0.01073 2.21026 D57 -0.00708 0.00006 0.00022 0.00042 0.00064 -0.00645 D58 -1.97932 0.00031 -0.00092 0.00095 0.00000 -1.97932 D59 -2.08774 -0.00112 0.00159 -0.01230 -0.01068 -2.09842 D60 1.96738 -0.00024 0.00129 -0.00063 0.00069 1.96806 D61 -0.00486 0.00002 0.00015 -0.00011 0.00005 -0.00481 D62 -1.88555 0.00033 -0.00835 0.01017 0.00183 -1.88372 D63 2.29290 0.00023 -0.00870 0.01226 0.00357 2.29647 D64 0.18860 -0.00001 -0.00895 0.01404 0.00512 0.19373 D65 1.89304 -0.00042 0.00813 -0.01015 -0.00202 1.89102 D66 -0.18082 0.00001 0.00871 -0.01367 -0.00499 -0.18581 D67 -2.28556 -0.00025 0.00847 -0.01190 -0.00344 -2.28900 D68 -0.00102 0.00000 -0.00001 -0.00096 -0.00097 -0.00200 D69 2.10166 0.00035 -0.00045 0.00405 0.00361 2.10527 D70 -2.11500 -0.00003 -0.00033 0.00084 0.00052 -2.11448 D71 -2.10341 -0.00035 0.00044 -0.00575 -0.00531 -2.10873 D72 -0.00073 0.00000 0.00000 -0.00073 -0.00074 -0.00147 D73 2.06580 -0.00038 0.00012 -0.00394 -0.00382 2.06198 D74 2.11335 0.00002 0.00034 -0.00234 -0.00200 2.11134 D75 -2.06715 0.00037 -0.00010 0.00268 0.00258 -2.06458 D76 -0.00063 -0.00001 0.00002 -0.00054 -0.00051 -0.00114 D77 0.30341 -0.00026 -0.01453 0.02219 0.00768 0.31110 D78 -1.77011 0.00007 -0.01343 0.01893 0.00545 -1.76465 D79 2.32144 -0.00050 -0.01335 0.01707 0.00378 2.32522 D80 -0.30685 0.00031 0.01465 -0.02230 -0.00768 -0.31453 D81 1.76823 -0.00014 0.01360 -0.01959 -0.00595 1.76228 D82 -2.32840 0.00078 0.01343 -0.01587 -0.00248 -2.33088 Item Value Threshold Converged? Maximum Force 0.005118 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.036422 0.001800 NO RMS Displacement 0.008187 0.001200 NO Predicted change in Energy=-1.531045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.955132 -0.141624 0.059725 2 6 0 -2.444276 -0.274146 -0.039859 3 6 0 -3.314893 2.177302 -0.049863 4 6 0 -4.404347 1.122060 0.050867 5 6 0 -2.042386 0.421900 -1.370886 6 1 0 -2.342576 -0.170492 -2.252792 7 6 0 -2.559496 1.881605 -1.375497 8 1 0 -3.158511 2.151111 -2.262394 9 1 0 -3.714551 3.209300 -0.052989 10 1 0 -2.103322 -1.327005 -0.035206 11 6 0 -2.351220 1.962704 1.146353 12 1 0 -1.511768 2.679915 1.068043 13 1 0 -2.877069 2.192486 2.087522 14 6 0 -1.833355 0.508524 1.151192 15 1 0 -0.729468 0.482497 1.073854 16 1 0 -2.096644 0.004140 2.095351 17 8 0 -1.374371 2.710011 -1.502341 18 8 0 -0.602390 0.522125 -1.501915 19 6 0 -0.205553 1.892656 -1.321750 20 1 0 0.187081 2.030344 -0.301836 21 1 0 0.500333 2.139325 -2.128947 22 1 0 -4.557598 -1.034810 0.116423 23 1 0 -5.434833 1.435816 0.109661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519923 0.000000 3 C 2.408181 2.601476 0.000000 4 C 1.341182 2.408216 1.520063 0.000000 5 C 2.454140 1.554872 2.538861 2.844374 0.000000 6 H 2.819380 2.217692 3.363099 3.350885 1.103993 7 C 2.846246 2.538595 1.554146 2.452529 1.548600 8 H 3.359089 3.366254 2.218206 2.821742 2.242921 9 H 3.361440 3.707853 1.106687 2.200722 3.507505 10 H 2.200758 1.106698 3.707868 3.361553 2.201459 11 C 2.860330 2.533625 1.551016 2.474288 2.967481 12 H 3.866240 3.289909 2.180274 3.439269 3.365793 13 H 3.274484 3.285930 2.181819 2.761586 3.973947 14 C 2.473040 1.550613 2.534228 2.863065 2.532208 15 H 3.438443 2.180237 3.289305 3.867853 2.775641 16 H 2.760252 2.181149 3.287660 3.279505 3.491742 17 O 4.151169 3.491238 2.481753 3.756967 2.387253 18 O 3.757680 2.482780 3.493671 4.150413 1.449414 19 C 4.483983 3.368999 3.371456 4.484168 2.353613 20 H 4.691066 3.507612 3.514102 4.693676 2.949658 21 H 5.462983 4.342793 4.345111 5.462811 3.160637 22 H 1.078871 2.251481 3.448135 2.163301 3.265025 23 H 2.163407 3.448154 2.251531 1.078796 3.837805 6 7 8 9 10 6 H 0.000000 7 C 2.242275 0.000000 8 H 2.460829 1.103648 0.000000 9 H 4.259630 2.201353 2.512054 0.000000 10 H 2.512459 3.507085 4.262755 4.813984 0.000000 11 C 4.013076 2.531735 3.508101 2.202520 3.504242 12 H 4.454549 2.775954 3.752760 2.527690 4.197917 13 H 4.970681 3.491418 4.359208 2.513379 4.182281 14 C 3.508201 2.965939 4.013316 3.504732 2.202178 15 H 3.754343 3.362414 4.451413 4.197137 2.528199 16 H 4.358592 3.973146 4.972624 4.184022 2.512222 17 O 3.130159 1.451506 2.018219 2.797562 4.356759 18 O 2.017865 2.386300 3.125008 4.359569 2.797019 19 C 3.112922 2.354582 3.109915 3.956813 3.952586 20 H 3.879313 2.952720 3.879608 4.083454 4.072938 21 H 3.665068 3.161750 3.661296 4.818682 4.814376 22 H 3.356568 3.837149 4.215010 4.330347 2.476255 23 H 4.209924 3.266800 3.364511 2.476100 4.330488 11 12 13 14 15 11 C 0.000000 12 H 1.106890 0.000000 13 H 1.102323 1.772278 0.000000 14 C 1.543647 2.196651 2.191297 0.000000 15 H 2.196895 2.332525 2.926393 1.106899 0.000000 16 H 2.191205 2.925272 2.323356 1.102343 1.772414 17 O 2.920322 2.574230 3.925946 3.478283 3.466194 18 O 3.485254 3.476739 4.565997 2.924797 2.579207 19 C 3.271135 2.834975 4.341662 3.268180 2.828772 20 H 2.923149 2.276972 3.889002 2.917086 2.264600 21 H 4.346279 3.815958 5.402618 4.343378 3.809911 22 H 3.861858 4.897126 4.138218 3.297594 4.227704 23 H 3.295604 4.225721 3.320639 3.862034 4.896831 16 17 18 19 20 16 H 0.000000 17 O 4.559255 0.000000 18 O 3.929558 2.320086 0.000000 19 C 4.338121 1.437643 1.438156 0.000000 20 H 3.881676 2.083577 2.082829 1.101519 0.000000 21 H 5.398889 2.057385 2.055360 1.100313 1.856971 22 H 3.324435 5.174652 4.548267 5.438630 5.664105 23 H 4.139585 4.550767 5.175375 5.440864 5.668219 21 22 23 21 H 0.000000 22 H 6.379615 0.000000 23 H 6.382201 2.621752 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 -2.028541 -0.674368 -0.647414 2 6 0 -0.791757 -1.301033 -0.024658 3 6 0 -0.794529 1.300426 -0.033626 4 6 0 -2.028413 0.666790 -0.655419 5 6 0 0.414859 -0.776073 -0.852983 6 1 0 0.456092 -1.233867 -1.856739 7 6 0 0.413567 0.772522 -0.856542 8 1 0 0.460472 1.226955 -1.861196 9 1 0 -0.823094 2.406583 -0.052508 10 1 0 -0.817441 -2.407370 -0.036449 11 6 0 -0.689349 0.776225 1.422328 12 1 0 0.234486 1.174022 1.884380 13 1 0 -1.532952 1.166265 2.015049 14 6 0 -0.685992 -0.767411 1.427396 15 1 0 0.240129 -1.158488 1.890629 16 1 0 -1.527284 -1.157068 2.023679 17 8 0 1.673826 1.160461 -0.249812 18 8 0 1.676587 -1.159622 -0.251541 19 6 0 2.295107 0.001042 0.330339 20 1 0 2.128590 -0.000957 1.419197 21 1 0 3.351183 0.000416 0.021483 22 1 0 -2.799429 -1.316830 -1.043566 23 1 0 -2.803769 1.304911 -1.049661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9968200 1.1839288 1.0813719 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 389.1449252777 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product pm6 opt ex 2 jjr 115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000569 0.002773 -0.000048 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113514343374 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001057977 -0.000847152 -0.002459723 2 6 -0.001372404 -0.000170280 0.000434886 3 6 -0.001309415 -0.000906663 0.000392763 4 6 0.000487916 0.001382230 -0.000772562 5 6 0.003909242 -0.003191371 0.001191504 6 1 -0.000766459 -0.000867227 -0.000991762 7 6 0.002133346 0.005662840 0.001094757 8 1 -0.001268874 0.000107971 -0.001024868 9 1 0.000293251 0.000267609 0.000074271 10 1 0.000372418 -0.000034298 0.000069378 11 6 0.000623484 0.000826833 -0.000995509 12 1 -0.000695527 -0.000529419 0.000336272 13 1 -0.000028339 0.000032163 0.000529011 14 6 0.000993612 -0.000178520 -0.000875448 15 1 -0.000898691 -0.000011179 0.000363861 16 1 0.000039494 -0.000025635 0.000577237 17 8 -0.002157033 -0.003165562 0.000207463 18 8 -0.003021356 0.001050371 0.000270960 19 6 0.002275610 0.000545115 0.000873986 20 1 -0.000707949 -0.000132338 -0.000740802 21 1 -0.000618920 -0.000054514 -0.000055128 22 1 0.000243501 0.000439464 0.000989374 23 1 0.000415115 -0.000200435 0.000510079 ------------------------------------------------------------------- Cartesian Forces: Max 0.005662840 RMS 0.001352065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002983832 RMS 0.000534360 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 DE= -2.23D-04 DEPred=-1.53D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 1.2043D+00 1.7226D-01 Trust test= 1.45D+00 RLast= 5.74D-02 DXMaxT set to 7.16D-01 ITU= 1 0 -1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00201 0.00459 0.00512 0.00778 0.01136 Eigenvalues --- 0.01582 0.02119 0.02616 0.03268 0.03685 Eigenvalues --- 0.04054 0.04424 0.04600 0.05050 0.05130 Eigenvalues --- 0.05239 0.05269 0.05551 0.06530 0.06983 Eigenvalues --- 0.07788 0.07798 0.07944 0.07959 0.08528 Eigenvalues --- 0.08861 0.09070 0.09819 0.09882 0.10468 Eigenvalues --- 0.11418 0.11847 0.12266 0.15228 0.15998 Eigenvalues --- 0.16254 0.18936 0.19611 0.22248 0.24689 Eigenvalues --- 0.25715 0.26860 0.27100 0.27414 0.27604 Eigenvalues --- 0.29731 0.29849 0.30867 0.31461 0.31471 Eigenvalues --- 0.31529 0.31582 0.31582 0.31583 0.31941 Eigenvalues --- 0.32743 0.36578 0.37230 0.37265 0.38028 Eigenvalues --- 0.38417 0.43218 0.50841 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.03949543D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.81508 -0.81508 Iteration 1 RMS(Cart)= 0.00852422 RMS(Int)= 0.00010540 Iteration 2 RMS(Cart)= 0.00009991 RMS(Int)= 0.00006216 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87224 -0.00107 -0.00167 -0.00191 -0.00352 2.86872 R2 2.53447 0.00092 -0.00122 0.00460 0.00345 2.53792 R3 2.03877 -0.00045 -0.00114 -0.00098 -0.00212 2.03665 R4 2.93828 -0.00065 -0.00021 -0.00413 -0.00436 2.93392 R5 2.09136 0.00015 0.00075 0.00075 0.00150 2.09286 R6 2.93023 0.00014 -0.00023 -0.00017 -0.00040 2.92983 R7 2.87250 -0.00108 -0.00177 -0.00191 -0.00368 2.86882 R8 2.93691 -0.00046 -0.00036 -0.00215 -0.00251 2.93440 R9 2.09134 0.00014 0.00075 0.00075 0.00151 2.09284 R10 2.93099 -0.00005 0.00005 -0.00212 -0.00210 2.92889 R11 2.03863 -0.00043 -0.00111 -0.00093 -0.00204 2.03659 R12 2.08624 0.00147 0.00347 0.00414 0.00762 2.09386 R13 2.92643 0.00292 0.00689 0.00781 0.01468 2.94111 R14 2.73900 -0.00233 -0.00149 -0.00755 -0.00903 2.72996 R15 2.08559 0.00154 0.00356 0.00444 0.00800 2.09359 R16 2.74295 -0.00298 -0.00252 -0.00923 -0.01177 2.73118 R17 2.09172 -0.00089 -0.00146 -0.00262 -0.00408 2.08764 R18 2.08309 0.00047 0.00122 0.00172 0.00294 2.08602 R19 2.91707 0.00045 0.00074 0.00021 0.00091 2.91798 R20 2.09174 -0.00092 -0.00145 -0.00272 -0.00417 2.08757 R21 2.08313 0.00050 0.00120 0.00181 0.00301 2.08613 R22 2.71675 -0.00012 0.00410 -0.00342 0.00067 2.71742 R23 2.71772 -0.00009 0.00188 -0.00260 -0.00070 2.71702 R24 2.08157 -0.00095 -0.00200 -0.00371 -0.00570 2.07586 R25 2.07929 -0.00037 -0.00170 -0.00181 -0.00350 2.07579 A1 1.99837 0.00024 0.00097 0.00035 0.00115 1.99952 A2 2.07871 -0.00003 0.00059 0.00124 0.00143 2.08014 A3 2.20602 -0.00020 -0.00155 -0.00101 -0.00295 2.20307 A4 1.84833 -0.00043 -0.00283 -0.00432 -0.00714 1.84119 A5 1.97025 0.00033 0.00214 0.00387 0.00600 1.97626 A6 1.87266 -0.00002 -0.00192 0.00335 0.00146 1.87412 A7 1.92820 -0.00001 -0.00029 -0.00029 -0.00056 1.92764 A8 1.90683 0.00024 0.00421 -0.00068 0.00353 1.91037 A9 1.93433 -0.00011 -0.00126 -0.00202 -0.00331 1.93102 A10 1.84710 -0.00036 -0.00359 0.00103 -0.00260 1.84450 A11 1.97004 0.00034 0.00212 0.00389 0.00603 1.97607 A12 1.87355 -0.00005 -0.00106 -0.00115 -0.00219 1.87136 A13 1.92895 -0.00002 -0.00047 -0.00078 -0.00125 1.92769 A14 1.90660 0.00023 0.00425 -0.00101 0.00327 1.90987 A15 1.93433 -0.00014 -0.00120 -0.00196 -0.00318 1.93115 A16 1.99816 0.00027 0.00102 0.00047 0.00152 1.99968 A17 2.20634 -0.00023 -0.00157 -0.00141 -0.00306 2.20328 A18 2.07868 -0.00004 0.00061 0.00100 0.00152 2.08020 A19 1.95340 -0.00020 -0.00499 -0.00226 -0.00730 1.94611 A20 1.91580 -0.00016 -0.00035 -0.00065 -0.00102 1.91477 A21 1.94457 0.00057 0.00746 0.00332 0.01086 1.95543 A22 1.99612 0.00023 -0.00105 -0.00079 -0.00186 1.99426 A23 1.80805 0.00018 0.00119 0.00371 0.00494 1.81299 A24 1.84035 -0.00058 -0.00143 -0.00291 -0.00443 1.83592 A25 1.91676 -0.00028 -0.00113 0.00041 -0.00074 1.91603 A26 1.95538 -0.00017 -0.00533 -0.00218 -0.00756 1.94783 A27 1.94207 0.00060 0.00843 0.00275 0.01123 1.95330 A28 1.99743 0.00020 -0.00131 -0.00164 -0.00300 1.99443 A29 1.83960 -0.00049 -0.00114 -0.00311 -0.00433 1.83528 A30 1.80653 0.00018 0.00155 0.00410 0.00569 1.81222 A31 1.90391 0.00003 0.00169 0.00192 0.00361 1.90751 A32 1.91056 0.00008 0.00006 0.00053 0.00060 1.91115 A33 1.91899 0.00019 0.00057 0.00008 0.00062 1.91961 A34 1.86201 -0.00007 -0.00199 -0.00150 -0.00349 1.85852 A35 1.93499 0.00004 0.00163 0.00096 0.00258 1.93757 A36 1.93235 -0.00028 -0.00199 -0.00197 -0.00394 1.92841 A37 1.91868 0.00013 0.00012 0.00195 0.00208 1.92077 A38 1.90432 0.00006 0.00196 0.00065 0.00260 1.90692 A39 1.91011 0.00013 0.00001 0.00164 0.00165 1.91176 A40 1.93532 0.00004 0.00186 -0.00048 0.00135 1.93666 A41 1.93221 -0.00027 -0.00201 -0.00164 -0.00365 1.92855 A42 1.86218 -0.00009 -0.00194 -0.00217 -0.00411 1.85807 A43 1.90535 0.00103 0.00181 0.00053 0.00209 1.90744 A44 1.90574 0.00080 0.00210 -0.00012 0.00179 1.90753 A45 1.87730 -0.00072 -0.00363 -0.00483 -0.00863 1.86867 A46 1.91244 -0.00006 0.00180 -0.00030 0.00152 1.91396 A47 1.87755 -0.00005 -0.00195 -0.00219 -0.00410 1.87345 A48 1.91078 0.00015 0.00244 0.00143 0.00389 1.91467 A49 1.87419 0.00019 -0.00031 -0.00011 -0.00042 1.87376 A50 2.00707 0.00042 0.00120 0.00528 0.00647 2.01354 D1 -1.02475 -0.00051 0.00013 -0.01565 -0.01554 -1.04028 D2 -3.13669 -0.00040 0.00111 -0.01469 -0.01360 3.13290 D3 1.01037 -0.00046 0.00267 -0.01696 -0.01429 0.99608 D4 2.10337 0.00023 0.00082 0.02760 0.02847 2.13184 D5 -0.00857 0.00034 0.00180 0.02855 0.03041 0.02184 D6 -2.14470 0.00028 0.00336 0.02629 0.02971 -2.11499 D7 -0.00522 0.00014 -0.00363 0.02016 0.01655 0.01133 D8 3.13917 0.00060 0.00972 -0.00386 0.00587 -3.13814 D9 -3.13218 -0.00066 -0.00440 -0.02681 -0.03112 3.11988 D10 0.01220 -0.00021 0.00895 -0.05082 -0.04179 -0.02959 D11 -1.25928 0.00008 0.00692 0.00359 0.01049 -1.24879 D12 0.97675 0.00011 0.00136 0.00028 0.00166 0.97841 D13 3.00863 -0.00037 0.00381 -0.00172 0.00207 3.01070 D14 0.87965 0.00021 0.00758 0.00542 0.01299 0.89264 D15 3.11568 0.00024 0.00202 0.00211 0.00416 3.11984 D16 -1.13563 -0.00024 0.00447 0.00011 0.00457 -1.13106 D17 3.01199 0.00022 0.00860 0.00226 0.01083 3.02282 D18 -1.03516 0.00024 0.00304 -0.00105 0.00200 -1.03316 D19 0.99671 -0.00024 0.00549 -0.00304 0.00241 0.99912 D20 -0.95730 0.00039 0.00055 0.00066 0.00119 -0.95611 D21 -3.08314 0.00023 -0.00308 -0.00039 -0.00348 -3.08662 D22 1.16840 0.00023 -0.00187 0.00093 -0.00094 1.16746 D23 1.03893 0.00000 -0.00166 -0.00297 -0.00464 1.03429 D24 -1.08690 -0.00016 -0.00529 -0.00403 -0.00932 -1.09622 D25 -3.11855 -0.00016 -0.00408 -0.00271 -0.00678 -3.12533 D26 -3.11560 0.00007 -0.00004 -0.00510 -0.00515 -3.12075 D27 1.04175 -0.00010 -0.00366 -0.00616 -0.00982 1.03193 D28 -0.98990 -0.00009 -0.00245 -0.00484 -0.00728 -0.99718 D29 1.03165 0.00029 0.00530 -0.01347 -0.00813 1.02352 D30 -2.11251 -0.00013 -0.00697 0.00865 0.00173 -2.11079 D31 -3.13962 0.00022 0.00359 -0.01148 -0.00788 3.13569 D32 -0.00060 -0.00020 -0.00869 0.01064 0.00198 0.00138 D33 -1.00301 0.00023 0.00269 -0.01226 -0.00958 -1.01259 D34 2.13600 -0.00019 -0.00959 0.00985 0.00028 2.13628 D35 -0.97521 -0.00003 -0.00112 -0.00104 -0.00215 -0.97736 D36 1.26488 -0.00011 -0.00799 -0.00459 -0.01254 1.25234 D37 -3.00527 0.00039 -0.00402 0.00089 -0.00308 -3.00835 D38 -3.11353 -0.00020 -0.00117 -0.00595 -0.00712 -3.12066 D39 -0.87345 -0.00028 -0.00804 -0.00951 -0.01751 -0.89095 D40 1.13959 0.00021 -0.00407 -0.00402 -0.00805 1.13154 D41 1.03699 -0.00016 -0.00217 -0.00232 -0.00450 1.03249 D42 -3.00611 -0.00025 -0.00904 -0.00588 -0.01488 -3.02099 D43 -0.99307 0.00025 -0.00507 -0.00039 -0.00543 -0.99850 D44 3.08416 -0.00019 0.00305 -0.00052 0.00251 3.08667 D45 -1.16757 -0.00021 0.00165 -0.00093 0.00071 -1.16686 D46 0.95880 -0.00038 -0.00041 -0.00299 -0.00341 0.95540 D47 1.08901 0.00015 0.00568 -0.00062 0.00508 1.09409 D48 3.12047 0.00013 0.00428 -0.00103 0.00327 3.12374 D49 -1.03634 -0.00005 0.00222 -0.00309 -0.00084 -1.03719 D50 -1.04041 0.00011 0.00421 0.00231 0.00654 -1.03387 D51 0.99104 0.00009 0.00282 0.00190 0.00473 0.99578 D52 3.11742 -0.00009 0.00076 -0.00016 0.00062 3.11804 D53 -0.00192 -0.00003 -0.00087 0.00418 0.00334 0.00142 D54 -2.21862 0.00027 0.00840 0.00809 0.01651 -2.20212 D55 2.09169 0.00025 0.00788 0.00587 0.01377 2.10546 D56 2.21026 -0.00025 -0.00874 -0.00004 -0.00878 2.20148 D57 -0.00645 0.00005 0.00052 0.00387 0.00439 -0.00205 D58 -1.97932 0.00003 0.00000 0.00165 0.00166 -1.97766 D59 -2.09842 -0.00028 -0.00870 0.00226 -0.00645 -2.10486 D60 1.96806 0.00002 0.00056 0.00617 0.00672 1.97479 D61 -0.00481 0.00000 0.00004 0.00395 0.00399 -0.00082 D62 -1.88372 0.00022 0.00149 0.01498 0.01653 -1.86719 D63 2.29647 0.00007 0.00291 0.01376 0.01663 2.31310 D64 0.19373 -0.00002 0.00418 0.01422 0.01842 0.21214 D65 1.89102 -0.00031 -0.00165 -0.02077 -0.02246 1.86856 D66 -0.18581 -0.00001 -0.00406 -0.02086 -0.02494 -0.21074 D67 -2.28900 -0.00010 -0.00280 -0.01952 -0.02225 -2.31125 D68 -0.00200 0.00002 -0.00079 0.00538 0.00458 0.00259 D69 2.10527 0.00020 0.00294 0.00716 0.01010 2.11537 D70 -2.11448 -0.00006 0.00042 0.00311 0.00353 -2.11095 D71 -2.10873 -0.00017 -0.00433 0.00230 -0.00203 -2.11076 D72 -0.00147 0.00001 -0.00060 0.00408 0.00349 0.00202 D73 2.06198 -0.00025 -0.00312 0.00003 -0.00308 2.05889 D74 2.11134 0.00006 -0.00163 0.00480 0.00317 2.11452 D75 -2.06458 0.00024 0.00210 0.00659 0.00869 -2.05589 D76 -0.00114 -0.00002 -0.00042 0.00254 0.00212 0.00098 D77 0.31110 -0.00010 0.00626 0.03015 0.03638 0.34747 D78 -1.76465 0.00018 0.00444 0.03141 0.03588 -1.72877 D79 2.32522 -0.00026 0.00308 0.02650 0.02960 2.35482 D80 -0.31453 0.00014 -0.00626 -0.02734 -0.03353 -0.34806 D81 1.76228 -0.00027 -0.00485 -0.02970 -0.03456 1.72772 D82 -2.33088 0.00047 -0.00202 -0.02234 -0.02432 -2.35520 Item Value Threshold Converged? Maximum Force 0.002984 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.047894 0.001800 NO RMS Displacement 0.008534 0.001200 NO Predicted change in Energy=-1.607382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.949337 -0.140292 0.045546 2 6 0 -2.439862 -0.275314 -0.042572 3 6 0 -3.310013 2.180516 -0.050252 4 6 0 -4.397324 1.125788 0.049631 5 6 0 -2.038357 0.418515 -1.372179 6 1 0 -2.350189 -0.178358 -2.252075 7 6 0 -2.559303 1.885100 -1.377055 8 1 0 -3.174174 2.147056 -2.260632 9 1 0 -3.704326 3.215425 -0.050951 10 1 0 -2.094238 -1.327473 -0.035506 11 6 0 -2.348392 1.962891 1.145626 12 1 0 -1.509906 2.678671 1.074691 13 1 0 -2.875510 2.190339 2.088471 14 6 0 -1.834468 0.506806 1.151382 15 1 0 -0.732161 0.476494 1.085454 16 1 0 -2.105195 0.005047 2.096694 17 8 0 -1.378116 2.705120 -1.522645 18 8 0 -0.604931 0.525488 -1.516450 19 6 0 -0.208481 1.893500 -1.319999 20 1 0 0.161736 2.028194 -0.294573 21 1 0 0.506327 2.144993 -2.115243 22 1 0 -4.552667 -1.029663 0.126521 23 1 0 -5.427459 1.436901 0.108830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518061 0.000000 3 C 2.409162 2.605441 0.000000 4 C 1.343007 2.408992 1.518115 0.000000 5 C 2.444188 1.552566 2.543471 2.843678 0.000000 6 H 2.799604 2.213446 3.366537 3.345057 1.108023 7 C 2.838697 2.542145 1.552817 2.447510 1.556368 8 H 3.339355 3.365543 2.214803 2.806492 2.251062 9 H 3.366033 3.712708 1.107484 2.203848 3.513375 10 H 2.203942 1.107494 3.712723 3.365998 2.199612 11 C 2.862967 2.535694 1.549903 2.469831 2.969943 12 H 3.867365 3.292283 2.180376 3.435021 3.372645 13 H 3.280014 3.287945 2.182436 2.757907 3.976969 14 C 2.472707 1.550400 2.534257 2.857485 2.533323 15 H 3.436868 2.180345 3.292240 3.863668 2.783788 16 H 2.762100 2.183361 3.285366 3.271144 3.494068 17 O 4.143280 3.492980 2.485030 3.752593 2.384768 18 O 3.750752 2.486076 3.493754 4.146711 1.444633 19 C 4.471580 3.363724 3.363650 4.473441 2.350904 20 H 4.660358 3.483959 3.483667 4.660241 2.931333 21 H 5.453850 4.339802 4.339344 5.456304 3.163587 22 H 1.077750 2.249795 3.446837 2.162409 3.265743 23 H 2.162496 3.446787 2.249855 1.077717 3.836211 6 7 8 9 10 6 H 0.000000 7 C 2.251055 0.000000 8 H 2.467098 1.107879 0.000000 9 H 4.265724 2.199862 2.511009 0.000000 10 H 2.509811 3.512359 4.264950 4.819808 0.000000 11 C 4.016133 2.532677 3.509762 2.199818 3.505162 12 H 4.464982 2.782453 3.765207 2.524015 4.197996 13 H 4.972628 3.493283 4.359561 2.512940 4.182902 14 C 3.509835 2.969524 4.015852 3.504082 2.200174 15 H 3.766424 3.374400 4.466599 4.198444 2.523114 16 H 4.359525 3.975896 4.971641 4.180446 2.514361 17 O 3.129128 1.445279 2.020368 2.799562 4.357318 18 O 2.020512 2.384857 3.127986 4.357716 2.800838 19 C 3.122223 2.351530 3.121605 3.947012 3.947236 20 H 3.874333 2.931945 3.873992 4.051580 4.051795 21 H 3.684613 3.163947 3.683373 4.810065 4.811057 22 H 3.351618 3.837979 4.205982 4.332662 2.481696 23 H 4.201491 3.261143 3.346036 2.481505 4.332777 11 12 13 14 15 11 C 0.000000 12 H 1.104731 0.000000 13 H 1.103876 1.769489 0.000000 14 C 1.544128 2.197321 2.190019 0.000000 15 H 2.196634 2.335506 2.921858 1.104693 0.000000 16 H 2.190166 2.923547 2.317100 1.103934 1.769207 17 O 2.934623 2.600811 3.943012 3.491598 3.490876 18 O 3.491766 3.488436 4.574135 2.937590 2.605474 19 C 3.265477 2.836325 4.338068 3.267182 2.840485 20 H 2.894682 2.256633 3.863943 2.896591 2.260819 21 H 4.337724 3.811258 5.395377 4.339795 3.816046 22 H 3.853931 4.889700 4.126805 3.286287 4.217147 23 H 3.291241 4.221623 3.316488 3.855071 4.891013 16 17 18 19 20 16 H 0.000000 17 O 4.573692 0.000000 18 O 3.946703 2.312714 0.000000 19 C 4.340228 1.437998 1.437784 0.000000 20 H 3.866557 2.082675 2.083000 1.098500 0.000000 21 H 5.398133 2.053300 2.053349 1.098459 1.856670 22 H 3.307919 5.171666 4.549996 5.432242 5.635016 23 H 4.127863 4.546127 5.170008 5.430264 5.634844 21 22 23 21 H 0.000000 22 H 6.379449 0.000000 23 H 6.376340 2.617158 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 -2.016488 -0.673478 -0.663375 2 6 0 -0.791020 -1.302935 -0.025784 3 6 0 -0.791381 1.302499 -0.031958 4 6 0 -2.020345 0.669517 -0.659376 5 6 0 0.418383 -0.780898 -0.847540 6 1 0 0.452512 -1.239145 -1.855786 7 6 0 0.417263 0.775463 -0.852111 8 1 0 0.452799 1.227943 -1.862752 9 1 0 -0.815140 2.409641 -0.045863 10 1 0 -0.814753 -2.410150 -0.033166 11 6 0 -0.696114 0.776147 1.422717 12 1 0 0.220725 1.172249 1.894883 13 1 0 -1.544893 1.165078 2.011657 14 6 0 -0.698134 -0.767975 1.426432 15 1 0 0.217000 -1.163242 1.902502 16 1 0 -1.548501 -1.152014 2.016399 17 8 0 1.678946 1.155920 -0.258613 18 8 0 1.680312 -1.156787 -0.253227 19 6 0 2.287367 0.001191 0.344930 20 1 0 2.093687 0.004021 1.426217 21 1 0 3.347336 0.001323 0.056699 22 1 0 -2.798073 -1.311530 -1.042270 23 1 0 -2.793948 1.305581 -1.057417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9934300 1.1851155 1.0830912 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 389.2008043091 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product pm6 opt ex 2 jjr 115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000015 0.001997 0.000304 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113627548610 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178067 0.001130822 0.001883533 2 6 -0.000284406 -0.000178550 0.000191216 3 6 -0.000469995 -0.000081932 0.000598335 4 6 0.000321203 -0.001048172 -0.002130689 5 6 0.000447483 -0.000789461 -0.001035158 6 1 0.000234957 0.000542384 0.000109142 7 6 0.000174459 0.001192881 -0.000971861 8 1 0.000399516 -0.000298227 0.000195984 9 1 -0.000053459 -0.000179750 0.000015966 10 1 -0.000169235 0.000117184 0.000073492 11 6 0.000200948 0.000040031 0.000297213 12 1 0.000069855 -0.000074448 0.000009992 13 1 0.000061024 0.000026132 -0.000024256 14 6 0.000227826 -0.000047424 0.000163710 15 1 0.000047565 0.000052410 -0.000018794 16 1 -0.000003047 0.000016754 -0.000125715 17 8 -0.000962316 -0.000250331 0.000335397 18 8 -0.000681009 -0.000475998 0.000365401 19 6 0.000648054 0.000370066 -0.000121667 20 1 0.000001085 -0.000032943 0.000389900 21 1 0.000242529 0.000062545 -0.000476360 22 1 -0.000146306 -0.000131408 -0.000447587 23 1 -0.000128666 0.000037434 0.000722806 ------------------------------------------------------------------- Cartesian Forces: Max 0.002130689 RMS 0.000542757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870246 RMS 0.000193337 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 12 DE= -1.13D-04 DEPred=-1.61D-04 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.2043D+00 4.2188D-01 Trust test= 7.04D-01 RLast= 1.41D-01 DXMaxT set to 7.16D-01 ITU= 1 1 0 -1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00215 0.00486 0.00575 0.00782 0.01222 Eigenvalues --- 0.01593 0.02133 0.02585 0.03266 0.03682 Eigenvalues --- 0.04081 0.04423 0.04593 0.05049 0.05121 Eigenvalues --- 0.05245 0.05270 0.05547 0.06643 0.06936 Eigenvalues --- 0.07796 0.07881 0.07954 0.07974 0.08450 Eigenvalues --- 0.08779 0.09067 0.09662 0.10038 0.10425 Eigenvalues --- 0.11347 0.11805 0.12165 0.15160 0.15988 Eigenvalues --- 0.16308 0.18895 0.19243 0.21812 0.24620 Eigenvalues --- 0.25597 0.26178 0.27046 0.27200 0.27607 Eigenvalues --- 0.29811 0.30687 0.30919 0.31348 0.31461 Eigenvalues --- 0.31528 0.31582 0.31582 0.31586 0.31821 Eigenvalues --- 0.32602 0.36793 0.37230 0.37275 0.37898 Eigenvalues --- 0.38336 0.43118 0.50977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.85531095D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61889 0.83829 -0.45719 Iteration 1 RMS(Cart)= 0.00542947 RMS(Int)= 0.00004484 Iteration 2 RMS(Cart)= 0.00004581 RMS(Int)= 0.00002628 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86872 0.00015 0.00040 -0.00059 -0.00021 2.86851 R2 2.53792 -0.00087 -0.00200 0.00122 -0.00076 2.53716 R3 2.03665 0.00016 0.00017 0.00010 0.00027 2.03692 R4 2.93392 0.00067 0.00154 0.00018 0.00172 2.93565 R5 2.09286 -0.00016 -0.00015 -0.00009 -0.00024 2.09262 R6 2.92983 0.00008 0.00002 -0.00012 -0.00011 2.92972 R7 2.86882 0.00011 0.00041 -0.00071 -0.00026 2.86856 R8 2.93440 0.00050 0.00075 -0.00019 0.00057 2.93497 R9 2.09284 -0.00015 -0.00015 -0.00006 -0.00021 2.09263 R10 2.92889 0.00039 0.00083 0.00056 0.00140 2.93029 R11 2.03659 0.00017 0.00016 0.00014 0.00030 2.03689 R12 2.09386 -0.00044 -0.00095 0.00035 -0.00060 2.09326 R13 2.94111 0.00018 -0.00173 0.00317 0.00145 2.94256 R14 2.72996 -0.00039 0.00261 -0.00363 -0.00103 2.72894 R15 2.09359 -0.00045 -0.00105 0.00050 -0.00055 2.09304 R16 2.73118 -0.00057 0.00307 -0.00467 -0.00160 2.72959 R17 2.08764 0.00000 0.00074 -0.00081 -0.00008 2.08756 R18 2.08602 -0.00004 -0.00044 0.00038 -0.00006 2.08597 R19 2.91798 -0.00013 0.00007 0.00014 0.00019 2.91817 R20 2.08757 0.00005 0.00077 -0.00079 -0.00002 2.08755 R21 2.08613 -0.00011 -0.00047 0.00031 -0.00016 2.08597 R22 2.71742 0.00055 0.00204 -0.00135 0.00068 2.71811 R23 2.71702 0.00060 0.00132 -0.00060 0.00071 2.71773 R24 2.07586 0.00036 0.00105 -0.00075 0.00031 2.07617 R25 2.07579 0.00052 0.00038 0.00040 0.00078 2.07657 A1 1.99952 0.00012 0.00011 0.00015 0.00030 1.99982 A2 2.08014 -0.00003 -0.00022 0.00029 0.00010 2.08024 A3 2.20307 -0.00008 0.00025 -0.00025 0.00003 2.20310 A4 1.84119 0.00015 0.00113 0.00219 0.00331 1.84450 A5 1.97626 0.00000 -0.00109 0.00061 -0.00047 1.97579 A6 1.87412 -0.00006 -0.00164 0.00042 -0.00121 1.87292 A7 1.92764 -0.00002 0.00005 0.00014 0.00019 1.92783 A8 1.91037 -0.00001 0.00102 -0.00270 -0.00168 1.90869 A9 1.93102 -0.00006 0.00055 -0.00067 -0.00012 1.93090 A10 1.84450 0.00010 -0.00102 0.00014 -0.00087 1.84364 A11 1.97607 -0.00001 -0.00111 0.00068 -0.00045 1.97562 A12 1.87136 0.00001 0.00024 0.00234 0.00260 1.87395 A13 1.92769 -0.00007 0.00022 0.00011 0.00033 1.92803 A14 1.90987 -0.00003 0.00114 -0.00253 -0.00139 1.90848 A15 1.93115 0.00001 0.00054 -0.00077 -0.00024 1.93090 A16 1.99968 0.00010 0.00000 0.00014 0.00004 1.99972 A17 2.20328 -0.00008 0.00029 -0.00032 -0.00022 2.20306 A18 2.08020 -0.00002 -0.00024 0.00034 -0.00010 2.08010 A19 1.94611 0.00032 -0.00002 0.00266 0.00264 1.94874 A20 1.91477 -0.00014 0.00019 0.00019 0.00038 1.91515 A21 1.95543 -0.00007 0.00005 -0.00353 -0.00348 1.95195 A22 1.99426 -0.00019 0.00012 -0.00131 -0.00122 1.99304 A23 1.81299 -0.00003 -0.00121 0.00232 0.00113 1.81411 A24 1.83592 0.00009 0.00088 -0.00065 0.00022 1.83615 A25 1.91603 -0.00015 -0.00036 -0.00087 -0.00124 1.91479 A26 1.94783 0.00022 -0.00011 0.00165 0.00152 1.94934 A27 1.95330 -0.00002 0.00045 -0.00218 -0.00171 1.95159 A28 1.99443 -0.00016 0.00041 -0.00171 -0.00131 1.99312 A29 1.83528 0.00010 0.00101 0.00002 0.00101 1.83628 A30 1.81222 0.00000 -0.00130 0.00305 0.00177 1.81399 A31 1.90751 0.00005 -0.00043 -0.00013 -0.00056 1.90695 A32 1.91115 0.00005 -0.00019 0.00089 0.00070 1.91185 A33 1.91961 -0.00006 0.00009 0.00060 0.00069 1.92029 A34 1.85852 -0.00001 0.00021 -0.00017 0.00004 1.85857 A35 1.93757 0.00004 -0.00007 -0.00116 -0.00124 1.93633 A36 1.92841 -0.00006 0.00039 -0.00003 0.00036 1.92877 A37 1.92077 -0.00002 -0.00073 -0.00023 -0.00097 1.91980 A38 1.90692 0.00004 0.00011 0.00036 0.00047 1.90739 A39 1.91176 -0.00004 -0.00062 0.00054 -0.00008 1.91168 A40 1.93666 0.00007 0.00053 -0.00053 -0.00001 1.93666 A41 1.92855 -0.00006 0.00026 -0.00014 0.00013 1.92868 A42 1.85807 0.00002 0.00048 0.00003 0.00051 1.85858 A43 1.90744 0.00012 0.00022 0.00251 0.00268 1.91012 A44 1.90753 0.00003 0.00050 0.00232 0.00277 1.91030 A45 1.86867 -0.00030 0.00125 0.00057 0.00178 1.87045 A46 1.91396 -0.00001 0.00043 -0.00206 -0.00162 1.91234 A47 1.87345 0.00012 0.00047 -0.00017 0.00031 1.87375 A48 1.91467 -0.00006 -0.00012 -0.00176 -0.00186 1.91281 A49 1.87376 0.00007 -0.00001 0.00022 0.00020 1.87397 A50 2.01354 0.00014 -0.00179 0.00313 0.00134 2.01488 D1 -1.04028 0.00024 0.00600 0.00625 0.01224 -1.02805 D2 3.13290 0.00016 0.00580 0.00427 0.01007 -3.14021 D3 0.99608 0.00027 0.00694 0.00442 0.01137 1.00745 D4 2.13184 -0.00008 -0.01039 0.00015 -0.01026 2.12158 D5 0.02184 -0.00016 -0.01058 -0.00183 -0.01243 0.00941 D6 -2.11499 -0.00004 -0.00944 -0.00168 -0.01113 -2.12611 D7 0.01133 -0.00033 -0.00834 -0.00786 -0.01621 -0.00488 D8 -3.13814 0.00016 0.00321 0.01548 0.01867 -3.11947 D9 3.11988 0.00001 0.00939 -0.00124 0.00814 3.12802 D10 -0.02959 0.00050 0.02095 0.02210 0.04302 0.01343 D11 -1.24879 -0.00003 -0.00012 -0.00114 -0.00129 -1.25008 D12 0.97841 -0.00014 0.00013 -0.00071 -0.00060 0.97782 D13 3.01070 -0.00015 0.00135 -0.00351 -0.00217 3.00853 D14 0.89264 0.00006 -0.00070 0.00103 0.00032 0.89296 D15 3.11984 -0.00006 -0.00045 0.00147 0.00101 3.12085 D16 -1.13106 -0.00007 0.00077 -0.00133 -0.00057 -1.13163 D17 3.02282 -0.00004 0.00070 -0.00150 -0.00082 3.02200 D18 -1.03316 -0.00015 0.00094 -0.00106 -0.00013 -1.03329 D19 0.99912 -0.00016 0.00216 -0.00387 -0.00170 0.99742 D20 -0.95611 0.00008 -0.00015 0.00137 0.00123 -0.95488 D21 -3.08662 -0.00002 -0.00040 0.00195 0.00156 -3.08506 D22 1.16746 -0.00004 -0.00069 0.00140 0.00072 1.16817 D23 1.03429 0.00023 0.00084 0.00281 0.00364 1.03793 D24 -1.09622 0.00013 0.00059 0.00339 0.00397 -1.09225 D25 -3.12533 0.00011 0.00030 0.00284 0.00313 -3.12220 D26 -3.12075 0.00016 0.00194 0.00076 0.00269 -3.11806 D27 1.03193 0.00006 0.00169 0.00133 0.00302 1.03495 D28 -0.99718 0.00004 0.00140 0.00078 0.00218 -0.99500 D29 1.02352 0.00029 0.00607 0.00535 0.01143 1.03495 D30 -2.11079 -0.00017 -0.00457 -0.01622 -0.02080 -2.13159 D31 3.13569 0.00026 0.00501 0.00598 0.01100 -3.13650 D32 0.00138 -0.00020 -0.00563 -0.01559 -0.02123 -0.01986 D33 -1.01259 0.00027 0.00516 0.00708 0.01223 -1.00036 D34 2.13628 -0.00018 -0.00549 -0.01449 -0.02000 2.11628 D35 -0.97736 0.00011 0.00019 0.00060 0.00078 -0.97658 D36 1.25234 -0.00004 0.00030 -0.00106 -0.00076 1.25158 D37 -3.00835 0.00009 -0.00108 0.00243 0.00134 -3.00702 D38 -3.12066 0.00010 0.00206 -0.00037 0.00168 -3.11898 D39 -0.89095 -0.00005 0.00216 -0.00204 0.00014 -0.89082 D40 1.13154 0.00008 0.00079 0.00145 0.00223 1.13377 D41 1.03249 0.00016 0.00050 0.00219 0.00268 1.03518 D42 -3.02099 0.00001 0.00060 0.00052 0.00114 -3.01984 D43 -0.99850 0.00014 -0.00078 0.00402 0.00324 -0.99526 D44 3.08667 -0.00005 0.00075 -0.00210 -0.00134 3.08533 D45 -1.16686 -0.00001 0.00066 -0.00188 -0.00121 -1.16808 D46 0.95540 -0.00010 0.00107 -0.00096 0.00012 0.95552 D47 1.09409 -0.00016 0.00125 -0.00224 -0.00099 1.09310 D48 3.12374 -0.00012 0.00116 -0.00202 -0.00087 3.12287 D49 -1.03719 -0.00020 0.00157 -0.00110 0.00047 -1.03672 D50 -1.03387 -0.00005 -0.00013 -0.00020 -0.00033 -1.03420 D51 0.99578 -0.00001 -0.00022 0.00002 -0.00020 0.99558 D52 3.11804 -0.00010 0.00019 0.00094 0.00113 3.11917 D53 0.00142 -0.00006 -0.00176 -0.00140 -0.00317 -0.00175 D54 -2.20212 -0.00012 -0.00158 -0.00159 -0.00317 -2.20529 D55 2.10546 -0.00010 -0.00083 -0.00443 -0.00527 2.10019 D56 2.20148 0.00010 -0.00156 0.00131 -0.00026 2.20122 D57 -0.00205 0.00005 -0.00138 0.00112 -0.00027 -0.00232 D58 -1.97766 0.00007 -0.00063 -0.00172 -0.00236 -1.98002 D59 -2.10486 0.00004 -0.00242 0.00306 0.00063 -2.10423 D60 1.97479 -0.00002 -0.00225 0.00287 0.00063 1.97541 D61 -0.00082 0.00000 -0.00150 0.00003 -0.00147 -0.00229 D62 -1.86719 0.00010 -0.00546 -0.00502 -0.01048 -1.87767 D63 2.31310 -0.00023 -0.00471 -0.00778 -0.01251 2.30060 D64 0.21214 -0.00005 -0.00468 -0.00708 -0.01175 0.20039 D65 1.86856 -0.00008 0.00763 0.00476 0.01240 1.88096 D66 -0.21074 0.00004 0.00722 0.00696 0.01418 -0.19656 D67 -2.31125 0.00018 0.00691 0.00747 0.01441 -2.29685 D68 0.00259 -0.00005 -0.00219 -0.00175 -0.00394 -0.00136 D69 2.11537 0.00004 -0.00220 -0.00180 -0.00400 2.11136 D70 -2.11095 0.00006 -0.00111 -0.00219 -0.00329 -2.11424 D71 -2.11076 -0.00010 -0.00165 -0.00123 -0.00288 -2.11364 D72 0.00202 -0.00001 -0.00166 -0.00128 -0.00294 -0.00092 D73 2.05889 0.00001 -0.00057 -0.00166 -0.00224 2.05666 D74 2.11452 -0.00007 -0.00212 -0.00027 -0.00239 2.11213 D75 -2.05589 0.00001 -0.00213 -0.00032 -0.00245 -2.05834 D76 0.00098 0.00004 -0.00104 -0.00070 -0.00174 -0.00076 D77 0.34747 -0.00015 -0.01035 -0.01166 -0.02201 0.32546 D78 -1.72877 0.00010 -0.01118 -0.00876 -0.01993 -1.74871 D79 2.35482 -0.00016 -0.00955 -0.01121 -0.02076 2.33406 D80 -0.34806 0.00017 0.00927 0.01170 0.02097 -0.32709 D81 1.72772 -0.00005 0.01045 0.00860 0.01904 1.74676 D82 -2.35520 0.00014 0.00813 0.01151 0.01964 -2.33556 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.032786 0.001800 NO RMS Displacement 0.005421 0.001200 NO Predicted change in Energy=-5.339646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.950681 -0.140538 0.050254 2 6 0 -2.441500 -0.275454 -0.041131 3 6 0 -3.312614 2.179946 -0.051042 4 6 0 -4.399840 1.124678 0.041687 5 6 0 -2.037587 0.419035 -1.370729 6 1 0 -2.347282 -0.175185 -2.252774 7 6 0 -2.556947 1.886996 -1.375929 8 1 0 -3.167472 2.149407 -2.262018 9 1 0 -3.707757 3.214418 -0.051222 10 1 0 -2.096253 -1.327599 -0.033627 11 6 0 -2.352538 1.961969 1.146971 12 1 0 -1.514721 2.678620 1.077598 13 1 0 -2.880913 2.187986 2.089421 14 6 0 -1.835320 0.506942 1.152167 15 1 0 -0.733063 0.479089 1.084510 16 1 0 -2.103984 0.004441 2.097573 17 8 0 -1.375397 2.706549 -1.512543 18 8 0 -0.603874 0.524077 -1.507959 19 6 0 -0.204161 1.893246 -1.323795 20 1 0 0.179086 2.031160 -0.303423 21 1 0 0.500205 2.140671 -2.130126 22 1 0 -4.554626 -1.030459 0.121956 23 1 0 -5.429107 1.435749 0.116896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517952 0.000000 3 C 2.408742 2.605365 0.000000 4 C 1.342606 2.408801 1.517975 0.000000 5 C 2.447906 1.553477 2.543241 2.841319 0.000000 6 H 2.806425 2.215918 3.365432 3.341734 1.107706 7 C 2.843833 2.543856 1.553119 2.446838 1.557136 8 H 3.347218 3.367392 2.215946 2.806396 2.250606 9 H 3.365269 3.712507 1.107370 2.203320 3.513507 10 H 2.203418 1.107367 3.712507 3.365390 2.200457 11 C 2.859613 2.534869 1.550643 2.472682 2.969622 12 H 3.864840 3.291964 2.180578 3.436824 3.372450 13 H 3.274848 3.286467 2.183578 2.762423 3.976559 14 C 2.471476 1.550341 2.535557 2.862085 2.532517 15 H 3.436086 2.180633 3.291880 3.866461 2.780933 16 H 2.760946 2.183189 3.287880 3.279109 3.493625 17 O 4.144916 3.491987 2.483164 3.750360 2.385650 18 O 3.751114 2.483486 3.493105 4.143848 1.444090 19 C 4.478917 3.369595 3.371139 4.478723 2.353073 20 H 4.679352 3.500963 3.503970 4.680532 2.941382 21 H 5.456038 4.342256 4.343008 5.455222 3.159288 22 H 1.077891 2.249873 3.446625 2.162179 3.265674 23 H 2.162144 3.446590 2.249795 1.077874 3.840462 6 7 8 9 10 6 H 0.000000 7 C 2.250645 0.000000 8 H 2.465061 1.107590 0.000000 9 H 4.264637 2.200287 2.512723 0.000000 10 H 2.513103 3.513920 4.266475 4.819457 0.000000 11 C 4.015684 2.532278 3.510052 2.200207 3.504390 12 H 4.464162 2.780773 3.763600 2.524028 4.197951 13 H 4.972323 3.493451 4.361035 2.513879 4.181191 14 C 3.510131 2.969270 4.016090 3.504938 2.199939 15 H 3.764471 3.370833 4.462686 4.197703 2.524408 16 H 4.360846 3.976733 4.973723 4.182506 2.513245 17 O 3.129999 1.444435 2.020805 2.798802 4.356739 18 O 2.020690 2.385261 3.127673 4.358222 2.798134 19 C 3.119996 2.353372 3.118829 3.954759 3.952011 20 H 3.879493 2.942266 3.879372 4.070781 4.065860 21 H 3.672386 3.159009 3.670058 4.814739 4.813086 22 H 3.353088 3.840042 4.209404 4.331992 2.481148 23 H 4.208097 3.268249 3.359097 2.480921 4.332051 11 12 13 14 15 11 C 0.000000 12 H 1.104690 0.000000 13 H 1.103845 1.769460 0.000000 14 C 1.544230 2.196482 2.190347 0.000000 15 H 2.196710 2.334304 2.922915 1.104683 0.000000 16 H 2.190283 2.922125 2.317661 1.103848 1.769466 17 O 2.929543 2.594036 3.938227 3.485754 3.481215 18 O 3.489128 3.486661 4.571065 2.931385 2.596076 19 C 3.274895 2.846238 4.347634 3.273058 2.842448 20 H 2.918485 2.279344 3.887659 2.915444 2.273169 21 H 4.348499 3.826069 5.407289 4.347090 3.823047 22 H 3.854150 4.889943 4.126817 3.289310 4.220141 23 H 3.286828 4.217831 3.309080 3.853541 4.889203 16 17 18 19 20 16 H 0.000000 17 O 4.567840 0.000000 18 O 3.939570 2.314833 0.000000 19 C 4.345419 1.438360 1.438162 0.000000 20 H 3.883913 2.081955 2.082122 1.098662 0.000000 21 H 5.405434 2.054144 2.054132 1.098872 1.857943 22 H 3.313567 5.171490 4.547707 5.437352 5.653538 23 H 4.126521 4.550008 5.172443 5.439205 5.655353 21 22 23 21 H 0.000000 22 H 6.378029 0.000000 23 H 6.379871 2.616663 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 -2.020292 -0.672765 -0.658684 2 6 0 -0.791800 -1.302788 -0.027767 3 6 0 -0.793084 1.302574 -0.030963 4 6 0 -2.019405 0.669833 -0.663438 5 6 0 0.417862 -0.778678 -0.849543 6 1 0 0.453780 -1.233012 -1.859148 7 6 0 0.417881 0.778458 -0.850136 8 1 0 0.456143 1.232048 -1.859862 9 1 0 -0.818428 2.409594 -0.042548 10 1 0 -0.815581 -2.409859 -0.037215 11 6 0 -0.697141 0.773412 1.423437 12 1 0 0.219360 1.169981 1.895770 13 1 0 -1.546138 1.159804 2.013674 14 6 0 -0.695213 -0.770815 1.425241 15 1 0 0.222591 -1.164320 1.897589 16 1 0 -1.542826 -1.157852 2.017047 17 8 0 1.676101 1.157657 -0.250570 18 8 0 1.677189 -1.157174 -0.252691 19 6 0 2.294220 -0.000132 0.337932 20 1 0 2.116742 -0.000935 1.422164 21 1 0 3.349739 0.000757 0.032319 22 1 0 -2.798214 -1.310662 -1.045693 23 1 0 -2.801651 1.305999 -1.044483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9943012 1.1846103 1.0820590 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 389.1564631315 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product pm6 opt ex 2 jjr 115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000924 -0.000422 -0.000105 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113663032841 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168452 0.000617845 -0.000737938 2 6 -0.000181971 -0.000053899 0.000174255 3 6 -0.000189140 -0.000082567 0.000075264 4 6 0.000417867 -0.000552701 0.001011611 5 6 0.000153165 -0.000340090 -0.000474104 6 1 0.000149569 0.000358393 0.000205106 7 6 0.000128199 0.000410410 -0.000518619 8 1 0.000295820 -0.000184400 0.000180761 9 1 -0.000029241 -0.000138169 0.000011255 10 1 -0.000120809 0.000082535 -0.000012531 11 6 0.000036297 0.000013352 0.000104718 12 1 0.000051625 0.000005837 -0.000036705 13 1 0.000013783 -0.000009406 -0.000114260 14 6 0.000021244 0.000101708 0.000172200 15 1 0.000031428 0.000043126 -0.000029846 16 1 0.000025945 0.000016281 -0.000082274 17 8 -0.000416813 -0.000106982 0.000051301 18 8 -0.000251134 -0.000280005 0.000060948 19 6 0.000076389 0.000143933 0.000057270 20 1 0.000006470 -0.000009207 0.000262779 21 1 0.000139458 0.000027186 -0.000278262 22 1 -0.000050103 -0.000081032 0.000224231 23 1 -0.000139594 0.000017852 -0.000307162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011611 RMS 0.000257188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546746 RMS 0.000104481 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 8 10 11 12 13 DE= -3.55D-05 DEPred=-5.34D-05 R= 6.65D-01 TightC=F SS= 1.41D+00 RLast= 9.38D-02 DXNew= 1.2043D+00 2.8140D-01 Trust test= 6.65D-01 RLast= 9.38D-02 DXMaxT set to 7.16D-01 ITU= 1 1 1 0 -1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00214 0.00491 0.00677 0.00789 0.01515 Eigenvalues --- 0.02093 0.02157 0.02605 0.03269 0.03691 Eigenvalues --- 0.04081 0.04429 0.04583 0.05049 0.05134 Eigenvalues --- 0.05242 0.05266 0.05550 0.06609 0.06936 Eigenvalues --- 0.07769 0.07796 0.07965 0.07972 0.08465 Eigenvalues --- 0.08762 0.08954 0.09524 0.10053 0.10445 Eigenvalues --- 0.11366 0.11807 0.12116 0.15188 0.15981 Eigenvalues --- 0.16297 0.18940 0.19759 0.21648 0.24574 Eigenvalues --- 0.25301 0.25985 0.27097 0.27242 0.27662 Eigenvalues --- 0.29825 0.30181 0.30905 0.31388 0.31461 Eigenvalues --- 0.31525 0.31582 0.31582 0.31589 0.31874 Eigenvalues --- 0.32659 0.36821 0.37230 0.37275 0.37673 Eigenvalues --- 0.38379 0.42905 0.50875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-4.29770153D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78218 0.17414 0.04580 -0.00212 Iteration 1 RMS(Cart)= 0.00279129 RMS(Int)= 0.00000876 Iteration 2 RMS(Cart)= 0.00001074 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86851 0.00000 0.00019 -0.00043 -0.00024 2.86828 R2 2.53716 -0.00055 0.00001 -0.00183 -0.00182 2.53534 R3 2.03692 0.00011 0.00003 0.00026 0.00029 2.03721 R4 2.93565 0.00015 -0.00019 0.00091 0.00073 2.93638 R5 2.09262 -0.00012 -0.00001 -0.00028 -0.00029 2.09233 R6 2.92972 0.00012 0.00004 0.00065 0.00069 2.93041 R7 2.86856 0.00000 0.00021 -0.00048 -0.00027 2.86829 R8 2.93497 0.00027 -0.00002 0.00135 0.00133 2.93630 R9 2.09263 -0.00012 -0.00002 -0.00027 -0.00029 2.09234 R10 2.93029 -0.00003 -0.00021 0.00034 0.00013 2.93042 R11 2.03689 0.00012 0.00002 0.00029 0.00031 2.03719 R12 2.09326 -0.00040 -0.00019 -0.00086 -0.00106 2.09220 R13 2.94256 -0.00010 -0.00094 0.00139 0.00046 2.94302 R14 2.72894 -0.00020 0.00061 -0.00087 -0.00026 2.72868 R15 2.09304 -0.00035 -0.00022 -0.00071 -0.00094 2.09211 R16 2.72959 -0.00032 0.00086 -0.00145 -0.00060 2.72899 R17 2.08756 0.00005 0.00019 -0.00001 0.00018 2.08774 R18 2.08597 -0.00011 -0.00011 -0.00018 -0.00029 2.08567 R19 2.91817 -0.00014 -0.00008 0.00009 0.00001 2.91818 R20 2.08755 0.00003 0.00018 -0.00001 0.00017 2.08772 R21 2.08597 -0.00008 -0.00009 -0.00018 -0.00027 2.08570 R22 2.71811 0.00018 -0.00017 0.00173 0.00156 2.71967 R23 2.71773 0.00025 -0.00012 0.00120 0.00108 2.71881 R24 2.07617 0.00025 0.00018 0.00048 0.00066 2.07683 R25 2.07657 0.00030 -0.00002 0.00084 0.00082 2.07738 A1 1.99982 0.00004 -0.00011 0.00021 0.00009 1.99991 A2 2.08024 -0.00002 -0.00008 -0.00007 -0.00014 2.08009 A3 2.20310 -0.00003 0.00012 -0.00020 -0.00007 2.20303 A4 1.84450 0.00010 -0.00042 0.00090 0.00049 1.84499 A5 1.97579 -0.00002 -0.00015 -0.00069 -0.00084 1.97494 A6 1.87292 -0.00001 0.00019 0.00076 0.00095 1.87387 A7 1.92783 -0.00005 -0.00002 0.00018 0.00017 1.92800 A8 1.90869 -0.00005 0.00022 -0.00109 -0.00087 1.90782 A9 1.93090 0.00003 0.00017 -0.00005 0.00012 1.93102 A10 1.84364 0.00011 0.00029 0.00147 0.00176 1.84540 A11 1.97562 -0.00002 -0.00016 -0.00061 -0.00077 1.97485 A12 1.87395 -0.00003 -0.00047 0.00015 -0.00032 1.87363 A13 1.92803 -0.00002 -0.00002 0.00008 0.00006 1.92809 A14 1.90848 -0.00004 0.00017 -0.00103 -0.00086 1.90762 A15 1.93090 0.00000 0.00019 -0.00003 0.00015 1.93106 A16 1.99972 0.00006 -0.00007 0.00027 0.00021 1.99993 A17 2.20306 -0.00004 0.00018 -0.00018 0.00001 2.20307 A18 2.08010 -0.00002 -0.00004 0.00001 -0.00002 2.08008 A19 1.94874 0.00014 -0.00027 0.00187 0.00160 1.95034 A20 1.91515 -0.00006 -0.00004 -0.00067 -0.00070 1.91445 A21 1.95195 -0.00005 0.00030 -0.00153 -0.00123 1.95072 A22 1.99304 -0.00011 0.00034 -0.00128 -0.00094 1.99211 A23 1.81411 -0.00001 -0.00046 0.00088 0.00042 1.81454 A24 1.83615 0.00009 0.00014 0.00065 0.00079 1.83693 A25 1.91479 -0.00006 0.00030 -0.00047 -0.00017 1.91462 A26 1.94934 0.00016 -0.00001 0.00154 0.00153 1.95087 A27 1.95159 -0.00006 -0.00010 -0.00131 -0.00140 1.95019 A28 1.99312 -0.00013 0.00041 -0.00143 -0.00101 1.99210 A29 1.83628 0.00010 -0.00003 0.00044 0.00041 1.83669 A30 1.81399 -0.00001 -0.00063 0.00116 0.00053 1.81453 A31 1.90695 0.00002 -0.00003 0.00016 0.00013 1.90708 A32 1.91185 -0.00003 -0.00018 0.00005 -0.00012 1.91173 A33 1.92029 -0.00003 -0.00018 -0.00041 -0.00058 1.91971 A34 1.85857 0.00001 0.00014 0.00027 0.00041 1.85898 A35 1.93633 0.00004 0.00016 -0.00027 -0.00011 1.93623 A36 1.92877 -0.00001 0.00009 0.00022 0.00030 1.92907 A37 1.91980 -0.00003 0.00012 -0.00010 0.00002 1.91982 A38 1.90739 0.00001 -0.00021 -0.00008 -0.00029 1.90710 A39 1.91168 0.00001 -0.00006 0.00015 0.00009 1.91177 A40 1.93666 0.00003 -0.00005 -0.00044 -0.00049 1.93616 A41 1.92868 -0.00002 0.00013 0.00025 0.00038 1.92906 A42 1.85858 0.00001 0.00006 0.00022 0.00029 1.85887 A43 1.91012 -0.00003 -0.00067 0.00182 0.00114 1.91127 A44 1.91030 -0.00009 -0.00068 0.00173 0.00105 1.91134 A45 1.87045 -0.00006 -0.00002 0.00080 0.00077 1.87123 A46 1.91234 -0.00001 0.00029 -0.00089 -0.00060 1.91174 A47 1.87375 0.00001 0.00011 0.00020 0.00031 1.87406 A48 1.91281 -0.00002 0.00024 -0.00123 -0.00099 1.91183 A49 1.87397 -0.00003 -0.00003 -0.00013 -0.00016 1.87381 A50 2.01488 0.00009 -0.00057 0.00129 0.00072 2.01560 D1 -1.02805 -0.00009 -0.00199 -0.00181 -0.00380 -1.03185 D2 -3.14021 -0.00008 -0.00160 -0.00224 -0.00384 3.13913 D3 1.00745 -0.00009 -0.00185 -0.00227 -0.00412 1.00333 D4 2.12158 0.00004 0.00099 0.00487 0.00587 2.12744 D5 0.00941 0.00005 0.00138 0.00444 0.00583 0.01523 D6 -2.12611 0.00004 0.00113 0.00441 0.00555 -2.12057 D7 -0.00488 0.00013 0.00280 0.00291 0.00571 0.00083 D8 -3.11947 -0.00009 -0.00430 -0.00131 -0.00561 -3.12508 D9 3.12802 -0.00001 -0.00043 -0.00432 -0.00475 3.12327 D10 0.01343 -0.00023 -0.00752 -0.00855 -0.01607 -0.00264 D11 -1.25008 0.00001 -0.00016 -0.00020 -0.00036 -1.25044 D12 0.97782 -0.00008 0.00006 -0.00099 -0.00093 0.97689 D13 3.00853 -0.00004 0.00039 -0.00152 -0.00113 3.00740 D14 0.89296 0.00001 -0.00062 -0.00036 -0.00098 0.89198 D15 3.12085 -0.00007 -0.00040 -0.00115 -0.00155 3.11931 D16 -1.13163 -0.00003 -0.00006 -0.00168 -0.00175 -1.13337 D17 3.02200 -0.00001 -0.00027 -0.00103 -0.00130 3.02070 D18 -1.03329 -0.00010 -0.00005 -0.00182 -0.00187 -1.03515 D19 0.99742 -0.00005 0.00028 -0.00235 -0.00207 0.99535 D20 -0.95488 0.00003 -0.00032 0.00022 -0.00010 -0.95498 D21 -3.08506 0.00001 -0.00020 0.00088 0.00068 -3.08438 D22 1.16817 -0.00001 -0.00012 0.00057 0.00045 1.16862 D23 1.03793 0.00012 -0.00060 0.00113 0.00054 1.03847 D24 -1.09225 0.00010 -0.00047 0.00179 0.00132 -1.09094 D25 -3.12220 0.00008 -0.00040 0.00148 0.00108 -3.12112 D26 -3.11806 0.00005 -0.00036 0.00060 0.00024 -3.11781 D27 1.03495 0.00003 -0.00024 0.00126 0.00102 1.03597 D28 -0.99500 0.00001 -0.00016 0.00095 0.00079 -0.99421 D29 1.03495 -0.00014 -0.00212 -0.00234 -0.00446 1.03049 D30 -2.13159 0.00006 0.00444 0.00156 0.00600 -2.12559 D31 -3.13650 -0.00010 -0.00204 -0.00162 -0.00366 -3.14016 D32 -0.01986 0.00010 0.00452 0.00228 0.00680 -0.01306 D33 -1.00036 -0.00014 -0.00224 -0.00194 -0.00418 -1.00455 D34 2.11628 0.00007 0.00432 0.00196 0.00628 2.12256 D35 -0.97658 0.00011 -0.00008 0.00040 0.00032 -0.97626 D36 1.25158 0.00001 0.00069 -0.00068 0.00002 1.25160 D37 -3.00702 0.00006 -0.00017 0.00093 0.00076 -3.00625 D38 -3.11898 0.00007 -0.00006 0.00017 0.00012 -3.11886 D39 -0.89082 -0.00003 0.00071 -0.00090 -0.00019 -0.89100 D40 1.13377 0.00002 -0.00015 0.00070 0.00056 1.13433 D41 1.03518 0.00011 -0.00039 0.00085 0.00045 1.03563 D42 -3.01984 0.00002 0.00038 -0.00023 0.00015 -3.01970 D43 -0.99526 0.00007 -0.00048 0.00138 0.00089 -0.99436 D44 3.08533 0.00001 0.00019 -0.00113 -0.00094 3.08439 D45 -1.16808 0.00002 0.00024 -0.00068 -0.00044 -1.16852 D46 0.95552 -0.00003 0.00012 -0.00064 -0.00052 0.95500 D47 1.09310 -0.00008 0.00001 -0.00241 -0.00240 1.09069 D48 3.12287 -0.00007 0.00006 -0.00196 -0.00191 3.12097 D49 -1.03672 -0.00012 -0.00006 -0.00192 -0.00198 -1.03870 D50 -1.03420 -0.00003 -0.00020 -0.00181 -0.00201 -1.03621 D51 0.99558 -0.00002 -0.00016 -0.00136 -0.00151 0.99406 D52 3.11917 -0.00007 -0.00027 -0.00132 -0.00159 3.11758 D53 -0.00175 0.00002 0.00054 0.00094 0.00148 -0.00027 D54 -2.20529 -0.00005 -0.00001 0.00037 0.00036 -2.20493 D55 2.10019 -0.00003 0.00057 -0.00060 -0.00003 2.10016 D56 2.20122 0.00007 0.00042 0.00191 0.00233 2.20355 D57 -0.00232 0.00001 -0.00013 0.00134 0.00121 -0.00111 D58 -1.98002 0.00002 0.00044 0.00037 0.00081 -1.97920 D59 -2.10423 0.00006 0.00012 0.00273 0.00285 -2.10138 D60 1.97541 -0.00001 -0.00043 0.00216 0.00173 1.97714 D61 -0.00229 0.00001 0.00015 0.00119 0.00134 -0.00095 D62 -1.87767 0.00004 0.00156 -0.00834 -0.00678 -1.88444 D63 2.30060 -0.00009 0.00201 -0.01031 -0.00831 2.29229 D64 0.20039 0.00000 0.00177 -0.00956 -0.00780 0.19260 D65 1.88096 -0.00007 -0.00172 0.00663 0.00490 1.88586 D66 -0.19656 -0.00002 -0.00201 0.00762 0.00561 -0.19095 D67 -2.29685 0.00008 -0.00217 0.00849 0.00632 -2.29053 D68 -0.00136 0.00002 0.00066 0.00084 0.00149 0.00014 D69 2.11136 0.00003 0.00044 0.00039 0.00082 2.11219 D70 -2.11424 0.00005 0.00056 0.00055 0.00111 -2.11313 D71 -2.11364 -0.00001 0.00071 0.00108 0.00178 -2.11186 D72 -0.00092 0.00001 0.00049 0.00063 0.00112 0.00020 D73 2.05666 0.00002 0.00061 0.00079 0.00141 2.05806 D74 2.11213 -0.00004 0.00038 0.00078 0.00115 2.11328 D75 -2.05834 -0.00003 0.00016 0.00033 0.00049 -2.05785 D76 -0.00076 -0.00001 0.00029 0.00049 0.00078 0.00002 D77 0.32546 0.00000 0.00322 -0.01388 -0.01066 0.31480 D78 -1.74871 0.00006 0.00279 -0.01238 -0.00960 -1.75830 D79 2.33406 -0.00005 0.00324 -0.01354 -0.01031 2.32376 D80 -0.32709 0.00001 -0.00312 0.01475 0.01163 -0.31546 D81 1.74676 -0.00004 -0.00265 0.01347 0.01082 1.75758 D82 -2.33556 0.00004 -0.00322 0.01419 0.01097 -2.32459 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.015799 0.001800 NO RMS Displacement 0.002790 0.001200 NO Predicted change in Energy=-8.819010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.952210 -0.140490 0.048127 2 6 0 -2.443064 -0.275783 -0.041147 3 6 0 -3.313476 2.179162 -0.050073 4 6 0 -4.400509 1.124032 0.044119 5 6 0 -2.036217 0.419189 -1.370050 6 1 0 -2.343407 -0.173171 -2.253520 7 6 0 -2.556476 1.887087 -1.375218 8 1 0 -3.165218 2.148559 -2.262193 9 1 0 -3.709346 3.213192 -0.050068 10 1 0 -2.099058 -1.328171 -0.033514 11 6 0 -2.352782 1.961604 1.147612 12 1 0 -1.514247 2.677447 1.077054 13 1 0 -2.880544 2.188597 2.089990 14 6 0 -1.836858 0.506113 1.152938 15 1 0 -0.734519 0.477814 1.085304 16 1 0 -2.106036 0.003547 2.097994 17 8 0 -1.375699 2.707715 -1.508695 18 8 0 -0.602162 0.524068 -1.502305 19 6 0 -0.202270 1.894785 -1.325756 20 1 0 0.187447 2.035801 -0.307887 21 1 0 0.496747 2.139788 -2.138048 22 1 0 -4.556122 -1.030265 0.124078 23 1 0 -5.430318 1.435123 0.113973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517826 0.000000 3 C 2.407989 2.604698 0.000000 4 C 1.341643 2.407975 1.517832 0.000000 5 C 2.448571 1.553864 2.543863 2.843687 0.000000 6 H 2.808361 2.216992 3.365960 3.345676 1.107147 7 C 2.843423 2.543740 1.553823 2.448924 1.557377 8 H 3.346144 3.366301 2.217294 2.809746 2.249730 9 H 3.363898 3.711670 1.107218 2.202536 3.513996 10 H 2.202595 1.107212 3.711667 3.363927 2.200805 11 C 2.861090 2.535192 1.550713 2.472328 2.969491 12 H 3.865634 3.291602 2.180809 3.436650 3.370534 13 H 3.277548 3.287294 2.183434 2.762097 3.976879 14 C 2.472534 1.550706 2.535099 2.860701 2.532345 15 H 3.436797 2.180809 3.291608 3.865378 2.779680 16 H 2.762438 2.183469 3.287157 3.276964 3.493560 17 O 4.144198 3.492023 2.482323 3.750834 2.385971 18 O 3.750773 2.482672 3.492783 4.144734 1.443954 19 C 4.482405 3.373832 3.374587 4.482837 2.354296 20 H 4.690389 3.512002 3.513329 4.690903 2.947254 21 H 5.456395 4.344475 4.344996 5.456806 3.156927 22 H 1.078043 2.249790 3.446001 2.161390 3.268525 23 H 2.161410 3.446004 2.249783 1.078036 3.841141 6 7 8 9 10 6 H 0.000000 7 C 2.249772 0.000000 8 H 2.462901 1.107095 0.000000 9 H 4.264791 2.200837 2.514560 0.000000 10 H 2.514390 3.513870 4.265133 4.818431 0.000000 11 C 4.015600 2.532136 3.510238 2.200267 3.504575 12 H 4.461642 2.779307 3.762445 2.525052 4.197659 13 H 4.973182 3.493364 4.361666 2.513276 4.181823 14 C 3.510268 2.969262 4.015631 3.504527 2.200231 15 H 3.762984 3.370423 4.461549 4.197733 2.524935 16 H 4.361565 3.976660 4.973346 4.181698 2.513334 17 O 3.129014 1.444120 2.020592 2.798037 4.357497 18 O 2.020495 2.386067 3.128204 4.358322 2.798005 19 C 3.117957 2.354739 3.117752 3.957924 3.956657 20 H 3.882044 2.947953 3.882318 4.078936 4.076725 21 H 3.664640 3.157204 3.664079 4.816957 4.816015 22 H 3.359120 3.841538 4.211155 4.330621 2.480070 23 H 4.209590 3.268168 3.359439 2.479956 4.330685 11 12 13 14 15 11 C 0.000000 12 H 1.104786 0.000000 13 H 1.103691 1.769684 0.000000 14 C 1.544234 2.196481 2.190456 0.000000 15 H 2.196427 2.333759 2.922601 1.104774 0.000000 16 H 2.190456 2.922718 2.318269 1.103703 1.769613 17 O 2.927002 2.589635 3.935044 3.484826 3.480288 18 O 3.486149 3.481671 4.567960 2.928329 2.591404 19 C 3.278218 2.847339 4.350493 3.277836 2.846806 20 H 2.928608 2.285942 3.896886 2.927757 2.284366 21 H 4.352830 3.830151 5.411541 4.352608 3.829905 22 H 3.854037 4.889611 4.127159 3.288375 4.219349 23 H 3.288893 4.219775 3.312659 3.854278 4.889831 16 17 18 19 20 16 H 0.000000 17 O 4.566632 0.000000 18 O 3.936334 2.316617 0.000000 19 C 4.350077 1.439187 1.438732 0.000000 20 H 3.895944 2.082507 2.082175 1.099009 0.000000 21 H 5.411290 2.055403 2.054829 1.099304 1.859024 22 H 3.311802 5.172382 4.549161 5.441871 5.664698 23 H 4.127541 4.548898 5.172374 5.442113 5.665515 21 22 23 21 H 0.000000 22 H 6.379493 0.000000 23 H 6.379518 2.615809 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 -2.020683 -0.671863 -0.660047 2 6 0 -0.792930 -1.302458 -0.028567 3 6 0 -0.793761 1.302238 -0.030761 4 6 0 -2.021380 0.669780 -0.660650 5 6 0 0.418194 -0.779150 -0.849433 6 1 0 0.456331 -1.232610 -1.858737 7 6 0 0.417764 0.778226 -0.850508 8 1 0 0.456771 1.230290 -1.860347 9 1 0 -0.819701 2.409088 -0.042638 10 1 0 -0.818082 -2.409341 -0.038480 11 6 0 -0.695728 0.773305 1.423657 12 1 0 0.222271 1.168711 1.894279 13 1 0 -1.543264 1.160609 2.015106 14 6 0 -0.695355 -0.770928 1.424927 15 1 0 0.222754 -1.165047 1.896383 16 1 0 -1.542727 -1.157659 2.017008 17 8 0 1.674706 1.158458 -0.249675 18 8 0 1.675689 -1.158159 -0.249382 19 6 0 2.298033 0.000205 0.334425 20 1 0 2.129007 0.000255 1.420358 21 1 0 3.351311 0.000385 0.019665 22 1 0 -2.801227 -1.309504 -1.042592 23 1 0 -2.801540 1.306303 -1.045813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948748 1.1841359 1.0813924 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 389.1250916846 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product pm6 opt ex 2 jjr 115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000243 0.000054 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113669304481 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230846 -0.000431966 0.000220982 2 6 0.000037847 -0.000007720 -0.000047260 3 6 0.000002699 0.000017685 0.000008463 4 6 -0.000106084 0.000476673 -0.000121556 5 6 0.000062113 -0.000055304 -0.000043914 6 1 0.000048461 0.000126603 0.000101766 7 6 0.000183734 0.000127270 -0.000043609 8 1 0.000087975 -0.000066966 0.000116476 9 1 0.000009542 -0.000048229 -0.000025721 10 1 -0.000030093 0.000038101 -0.000020425 11 6 0.000032309 -0.000044141 0.000001988 12 1 0.000000648 -0.000018531 -0.000030907 13 1 0.000013457 0.000001491 -0.000049375 14 6 0.000005169 0.000053628 0.000004664 15 1 -0.000006239 0.000011819 -0.000034225 16 1 0.000004421 0.000006704 -0.000056961 17 8 0.000202145 -0.000338160 0.000017721 18 8 -0.000100096 0.000182124 0.000010319 19 6 -0.000440529 0.000003049 0.000080791 20 1 -0.000094221 -0.000009408 0.000040043 21 1 -0.000034658 0.000015616 -0.000074465 22 1 -0.000030260 -0.000095921 -0.000079631 23 1 -0.000079184 0.000055584 0.000024835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476673 RMS 0.000127693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496939 RMS 0.000078332 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 8 10 11 12 13 14 DE= -6.27D-06 DEPred=-8.82D-06 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 1.2043D+00 1.2524D-01 Trust test= 7.11D-01 RLast= 4.17D-02 DXMaxT set to 7.16D-01 ITU= 1 1 1 1 0 -1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00283 0.00491 0.00682 0.00784 0.01537 Eigenvalues --- 0.02112 0.02258 0.02616 0.03268 0.03693 Eigenvalues --- 0.04076 0.04422 0.04586 0.05047 0.05121 Eigenvalues --- 0.05243 0.05262 0.05544 0.06471 0.06934 Eigenvalues --- 0.07343 0.07795 0.07964 0.07972 0.08438 Eigenvalues --- 0.08549 0.08866 0.09357 0.09912 0.10455 Eigenvalues --- 0.11382 0.11807 0.12087 0.15266 0.15983 Eigenvalues --- 0.16303 0.18947 0.19785 0.22738 0.24574 Eigenvalues --- 0.25645 0.26445 0.27164 0.27369 0.27659 Eigenvalues --- 0.29201 0.29837 0.31010 0.31459 0.31464 Eigenvalues --- 0.31565 0.31582 0.31585 0.31591 0.32068 Eigenvalues --- 0.32771 0.36832 0.37229 0.37242 0.37443 Eigenvalues --- 0.38432 0.44710 0.53141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.63231968D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73211 0.28640 0.02133 -0.15292 0.11308 Iteration 1 RMS(Cart)= 0.00234868 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86828 -0.00004 0.00015 -0.00033 -0.00018 2.86810 R2 2.53534 0.00050 0.00078 -0.00017 0.00061 2.53595 R3 2.03721 0.00009 0.00000 0.00018 0.00018 2.03738 R4 2.93638 -0.00010 -0.00031 0.00035 0.00004 2.93642 R5 2.09233 -0.00005 0.00003 -0.00017 -0.00014 2.09218 R6 2.93041 -0.00004 -0.00017 0.00013 -0.00004 2.93037 R7 2.86829 -0.00003 0.00017 -0.00035 -0.00019 2.86810 R8 2.93630 -0.00010 -0.00040 0.00042 0.00002 2.93632 R9 2.09234 -0.00005 0.00003 -0.00018 -0.00015 2.09219 R10 2.93042 -0.00004 -0.00010 0.00010 0.00000 2.93043 R11 2.03719 0.00009 0.00000 0.00019 0.00019 2.03738 R12 2.09220 -0.00016 0.00009 -0.00057 -0.00048 2.09173 R13 2.94302 -0.00010 -0.00047 0.00052 0.00006 2.94307 R14 2.72868 -0.00025 -0.00010 -0.00028 -0.00038 2.72830 R15 2.09211 -0.00016 0.00007 -0.00051 -0.00045 2.09166 R16 2.72899 -0.00027 0.00001 -0.00052 -0.00051 2.72848 R17 2.08774 -0.00001 -0.00001 -0.00002 -0.00003 2.08771 R18 2.08567 -0.00005 0.00003 -0.00015 -0.00012 2.08555 R19 2.91818 -0.00004 -0.00007 -0.00002 -0.00008 2.91810 R20 2.08772 0.00000 -0.00001 -0.00001 -0.00002 2.08770 R21 2.08570 -0.00005 0.00002 -0.00016 -0.00013 2.08557 R22 2.71967 -0.00045 -0.00095 -0.00010 -0.00105 2.71862 R23 2.71881 -0.00021 -0.00056 0.00040 -0.00017 2.71864 R24 2.07683 0.00000 -0.00012 0.00027 0.00015 2.07698 R25 2.07738 0.00004 -0.00011 0.00030 0.00019 2.07757 A1 1.99991 -0.00007 -0.00011 0.00002 -0.00010 1.99981 A2 2.08009 0.00000 0.00002 -0.00008 -0.00006 2.08003 A3 2.20303 0.00007 0.00012 0.00008 0.00019 2.20322 A4 1.84499 0.00005 0.00004 0.00033 0.00037 1.84536 A5 1.97494 -0.00004 0.00016 -0.00037 -0.00022 1.97473 A6 1.87387 0.00005 0.00005 -0.00008 -0.00003 1.87384 A7 1.92800 0.00003 -0.00002 -0.00003 -0.00005 1.92795 A8 1.90782 -0.00013 -0.00024 -0.00001 -0.00025 1.90757 A9 1.93102 0.00004 0.00001 0.00017 0.00018 1.93120 A10 1.84540 0.00005 -0.00009 0.00017 0.00007 1.84547 A11 1.97485 -0.00004 0.00014 -0.00032 -0.00017 1.97468 A12 1.87363 0.00005 0.00019 0.00003 0.00022 1.87385 A13 1.92809 0.00002 0.00000 -0.00009 -0.00009 1.92800 A14 1.90762 -0.00013 -0.00025 0.00006 -0.00019 1.90743 A15 1.93106 0.00004 -0.00001 0.00015 0.00015 1.93121 A16 1.99993 -0.00006 -0.00014 0.00004 -0.00009 1.99984 A17 2.20307 0.00006 0.00009 0.00004 0.00015 2.20322 A18 2.08008 0.00000 -0.00002 -0.00008 -0.00008 2.08001 A19 1.95034 0.00003 0.00002 0.00049 0.00052 1.95086 A20 1.91445 0.00006 0.00020 -0.00015 0.00005 1.91450 A21 1.95072 -0.00007 -0.00034 0.00065 0.00031 1.95103 A22 1.99211 -0.00004 0.00030 -0.00053 -0.00022 1.99188 A23 1.81454 0.00004 -0.00006 -0.00012 -0.00019 1.81435 A24 1.83693 -0.00004 -0.00018 -0.00035 -0.00053 1.83640 A25 1.91462 0.00004 0.00015 -0.00025 -0.00009 1.91453 A26 1.95087 0.00002 0.00006 0.00017 0.00024 1.95111 A27 1.95019 -0.00007 -0.00038 0.00092 0.00054 1.95072 A28 1.99210 -0.00004 0.00031 -0.00062 -0.00030 1.99180 A29 1.83669 0.00001 -0.00010 -0.00013 -0.00023 1.83646 A30 1.81453 0.00003 -0.00010 -0.00005 -0.00015 1.81438 A31 1.90708 -0.00002 -0.00014 0.00008 -0.00005 1.90703 A32 1.91173 -0.00001 0.00006 -0.00016 -0.00010 1.91163 A33 1.91971 0.00003 0.00011 -0.00006 0.00006 1.91977 A34 1.85898 0.00001 0.00003 -0.00003 0.00000 1.85897 A35 1.93623 -0.00003 -0.00012 0.00010 -0.00001 1.93622 A36 1.92907 0.00001 0.00004 0.00006 0.00010 1.92918 A37 1.91982 0.00003 0.00004 -0.00008 -0.00003 1.91979 A38 1.90710 -0.00002 -0.00008 0.00008 0.00000 1.90710 A39 1.91177 -0.00002 0.00004 -0.00019 -0.00016 1.91162 A40 1.93616 -0.00003 -0.00007 0.00013 0.00006 1.93622 A41 1.92906 0.00002 0.00003 0.00005 0.00009 1.92915 A42 1.85887 0.00002 0.00004 0.00001 0.00004 1.85891 A43 1.91127 -0.00004 -0.00042 -0.00023 -0.00065 1.91062 A44 1.91134 -0.00008 -0.00045 -0.00026 -0.00070 1.91064 A45 1.87123 0.00013 -0.00001 -0.00074 -0.00075 1.87048 A46 1.91174 -0.00005 -0.00006 0.00026 0.00020 1.91194 A47 1.87406 -0.00010 0.00003 -0.00045 -0.00042 1.87364 A48 1.91183 -0.00001 0.00005 0.00030 0.00034 1.91217 A49 1.87381 -0.00005 0.00007 -0.00031 -0.00023 1.87358 A50 2.01560 0.00009 -0.00008 0.00080 0.00073 2.01633 D1 -1.03185 0.00008 0.00061 0.00021 0.00082 -1.03103 D2 3.13913 0.00004 0.00052 0.00024 0.00076 3.13989 D3 1.00333 -0.00001 0.00037 0.00033 0.00070 1.00403 D4 2.12744 0.00002 -0.00074 -0.00067 -0.00141 2.12604 D5 0.01523 -0.00002 -0.00083 -0.00064 -0.00146 0.01377 D6 -2.12057 -0.00007 -0.00097 -0.00055 -0.00152 -2.12209 D7 0.00083 -0.00003 -0.00067 -0.00034 -0.00100 -0.00017 D8 -3.12508 -0.00002 0.00073 -0.00040 0.00034 -3.12474 D9 3.12327 0.00003 0.00079 0.00061 0.00140 3.12467 D10 -0.00264 0.00004 0.00219 0.00055 0.00275 0.00011 D11 -1.25044 0.00001 -0.00047 0.00026 -0.00020 -1.25064 D12 0.97689 0.00003 0.00011 -0.00017 -0.00006 0.97684 D13 3.00740 -0.00002 -0.00018 -0.00031 -0.00050 3.00690 D14 0.89198 0.00000 -0.00027 0.00000 -0.00026 0.89171 D15 3.11931 0.00002 0.00032 -0.00044 -0.00012 3.11919 D16 -1.13337 -0.00002 0.00002 -0.00058 -0.00056 -1.13393 D17 3.02070 -0.00002 -0.00043 0.00019 -0.00024 3.02046 D18 -1.03515 0.00000 0.00016 -0.00025 -0.00009 -1.03525 D19 0.99535 -0.00004 -0.00014 -0.00039 -0.00053 0.99482 D20 -0.95498 -0.00003 0.00002 -0.00004 -0.00002 -0.95500 D21 -3.08438 -0.00001 0.00013 -0.00021 -0.00007 -3.08445 D22 1.16862 0.00000 0.00011 -0.00015 -0.00004 1.16859 D23 1.03847 -0.00001 -0.00003 0.00030 0.00027 1.03874 D24 -1.09094 0.00002 0.00008 0.00013 0.00022 -1.09072 D25 -3.12112 0.00002 0.00006 0.00019 0.00026 -3.12086 D26 -3.11781 -0.00003 -0.00021 0.00037 0.00016 -3.11766 D27 1.03597 -0.00001 -0.00010 0.00021 0.00011 1.03607 D28 -0.99421 0.00000 -0.00012 0.00026 0.00014 -0.99407 D29 1.03049 -0.00004 0.00035 0.00033 0.00067 1.03116 D30 -2.12559 -0.00005 -0.00096 0.00038 -0.00057 -2.12616 D31 -3.14016 0.00000 0.00037 0.00014 0.00051 -3.13965 D32 -0.01306 -0.00001 -0.00093 0.00020 -0.00073 -0.01379 D33 -1.00455 0.00006 0.00059 0.00015 0.00075 -1.00380 D34 2.12256 0.00005 -0.00071 0.00021 -0.00050 2.12206 D35 -0.97626 -0.00001 0.00000 -0.00003 -0.00003 -0.97629 D36 1.25160 -0.00001 0.00059 -0.00090 -0.00032 1.25128 D37 -3.00625 -0.00001 0.00025 -0.00027 -0.00001 -3.00626 D38 -3.11886 -0.00001 -0.00012 0.00030 0.00018 -3.11868 D39 -0.89100 -0.00001 0.00047 -0.00057 -0.00010 -0.89111 D40 1.13433 0.00000 0.00013 0.00007 0.00020 1.13453 D41 1.03563 0.00002 0.00005 0.00012 0.00018 1.03580 D42 -3.01970 0.00001 0.00064 -0.00075 -0.00011 -3.01981 D43 -0.99436 0.00002 0.00031 -0.00011 0.00020 -0.99417 D44 3.08439 0.00000 -0.00010 0.00016 0.00006 3.08445 D45 -1.16852 0.00000 -0.00011 0.00007 -0.00003 -1.16855 D46 0.95500 0.00003 0.00006 0.00001 0.00007 0.95507 D47 1.09069 -0.00002 0.00004 -0.00009 -0.00005 1.09064 D48 3.12097 -0.00003 0.00003 -0.00017 -0.00014 3.12083 D49 -1.03870 0.00000 0.00020 -0.00024 -0.00004 -1.03874 D50 -1.03621 0.00001 0.00021 -0.00012 0.00009 -1.03612 D51 0.99406 0.00001 0.00020 -0.00020 0.00000 0.99406 D52 3.11758 0.00004 0.00037 -0.00027 0.00010 3.11768 D53 -0.00027 -0.00001 -0.00020 0.00008 -0.00012 -0.00039 D54 -2.20493 -0.00005 -0.00066 0.00053 -0.00013 -2.20507 D55 2.10016 -0.00007 -0.00063 0.00097 0.00033 2.10049 D56 2.20355 0.00005 0.00023 0.00021 0.00045 2.20400 D57 -0.00111 0.00001 -0.00022 0.00066 0.00043 -0.00068 D58 -1.97920 -0.00001 -0.00020 0.00110 0.00090 -1.97830 D59 -2.10138 0.00005 0.00020 -0.00040 -0.00021 -2.10159 D60 1.97714 0.00002 -0.00026 0.00004 -0.00022 1.97692 D61 -0.00095 0.00000 -0.00023 0.00048 0.00025 -0.00070 D62 -1.88444 0.00000 0.00207 0.00246 0.00453 -1.87991 D63 2.29229 -0.00002 0.00225 0.00160 0.00386 2.29615 D64 0.19260 0.00002 0.00203 0.00241 0.00443 0.19703 D65 1.88586 -0.00001 -0.00175 -0.00313 -0.00488 1.88099 D66 -0.19095 -0.00003 -0.00167 -0.00324 -0.00491 -0.19586 D67 -2.29053 -0.00001 -0.00192 -0.00247 -0.00440 -2.29493 D68 0.00014 -0.00001 -0.00018 -0.00004 -0.00022 -0.00008 D69 2.11219 -0.00002 -0.00030 0.00009 -0.00021 2.11198 D70 -2.11313 -0.00001 -0.00028 0.00022 -0.00006 -2.11319 D71 -2.11186 0.00002 -0.00001 -0.00018 -0.00019 -2.11204 D72 0.00020 0.00000 -0.00013 -0.00004 -0.00017 0.00002 D73 2.05806 0.00001 -0.00011 0.00008 -0.00003 2.05804 D74 2.11328 0.00001 0.00000 -0.00024 -0.00024 2.11304 D75 -2.05785 -0.00001 -0.00012 -0.00011 -0.00023 -2.05808 D76 0.00002 0.00000 -0.00010 0.00002 -0.00008 -0.00006 D77 0.31480 0.00007 0.00303 0.00477 0.00780 0.32260 D78 -1.75830 0.00004 0.00301 0.00470 0.00771 -1.75059 D79 2.32376 0.00003 0.00313 0.00383 0.00696 2.33072 D80 -0.31546 -0.00007 -0.00319 -0.00444 -0.00763 -0.32310 D81 1.75758 -0.00006 -0.00325 -0.00439 -0.00764 1.74994 D82 -2.32459 0.00000 -0.00326 -0.00341 -0.00667 -2.33126 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.015238 0.001800 NO RMS Displacement 0.002350 0.001200 NO Predicted change in Energy=-2.030472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.951846 -0.140472 0.049275 2 6 0 -2.442890 -0.275758 -0.041595 3 6 0 -3.313136 2.179227 -0.050674 4 6 0 -4.400210 1.124367 0.044476 5 6 0 -2.036931 0.418819 -1.371000 6 1 0 -2.344415 -0.173275 -2.254228 7 6 0 -2.556997 1.886817 -1.376252 8 1 0 -3.166057 2.147775 -2.262863 9 1 0 -3.708995 3.213175 -0.050785 10 1 0 -2.099110 -1.328140 -0.034035 11 6 0 -2.351421 1.961974 1.146247 12 1 0 -1.512981 2.677808 1.074744 13 1 0 -2.878410 2.189309 2.088897 14 6 0 -1.835450 0.506547 1.151568 15 1 0 -0.733194 0.478200 1.082811 16 1 0 -2.103705 0.004217 2.096931 17 8 0 -1.376274 2.706792 -1.511279 18 8 0 -0.603225 0.524202 -1.504439 19 6 0 -0.204096 1.894353 -1.322582 20 1 0 0.179383 2.033534 -0.302009 21 1 0 0.499314 2.140919 -2.130734 22 1 0 -4.555748 -1.030407 0.124754 23 1 0 -5.429953 1.435759 0.115490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517731 0.000000 3 C 2.408099 2.604681 0.000000 4 C 1.341965 2.408082 1.517733 0.000000 5 C 2.448854 1.553884 2.543815 2.843670 0.000000 6 H 2.809099 2.217192 3.365760 3.345775 1.106894 7 C 2.843876 2.543828 1.553836 2.448924 1.557407 8 H 3.346568 3.366082 2.217296 2.809682 2.249363 9 H 3.363917 3.711571 1.107137 2.202265 3.513857 10 H 2.202300 1.107136 3.711571 3.363928 2.200729 11 C 2.860941 2.535109 1.550714 2.472453 2.969303 12 H 3.865533 3.291579 2.180759 3.436673 3.370344 13 H 3.277225 3.287131 2.183312 2.762179 3.976633 14 C 2.472411 1.550685 2.535114 2.861005 2.532122 15 H 3.436665 2.180780 3.291562 3.865576 2.779288 16 H 2.762147 2.183283 3.287187 3.277383 3.493265 17 O 4.144371 3.491882 2.482565 3.750818 2.385575 18 O 3.750876 2.482783 3.492300 4.144445 1.443753 19 C 4.479747 3.370832 3.371207 4.479855 2.353472 20 H 4.681533 3.503849 3.504581 4.681806 2.943144 21 H 5.456190 4.342970 4.343143 5.456212 3.158380 22 H 1.078138 2.249742 3.446246 2.161871 3.268329 23 H 2.161871 3.446231 2.249726 1.078137 3.841408 6 7 8 9 10 6 H 0.000000 7 C 2.249448 0.000000 8 H 2.462204 1.106857 0.000000 9 H 4.264421 2.200724 2.514587 0.000000 10 H 2.514586 3.513852 4.264743 4.818252 0.000000 11 C 4.015291 2.531977 3.510012 2.200318 3.504507 12 H 4.461167 2.779031 3.762076 2.525057 4.197685 13 H 4.972895 3.493145 4.361454 2.513247 4.181698 14 C 3.510078 2.969116 4.015281 3.504520 2.200283 15 H 3.762483 3.370081 4.460923 4.197680 2.525061 16 H 4.361425 3.976513 4.973051 4.181752 2.513207 17 O 3.127948 1.443849 2.020075 2.798402 4.357226 18 O 2.019999 2.385451 3.127188 4.357694 2.798379 19 C 3.118336 2.353526 3.117942 3.954880 3.954225 20 H 3.879526 2.943348 3.879429 4.071136 4.069913 21 H 3.668452 3.158299 3.667758 4.815162 4.814803 22 H 3.359200 3.841643 4.211033 4.330796 2.479704 23 H 4.210119 3.268428 3.359874 2.479627 4.330821 11 12 13 14 15 11 C 0.000000 12 H 1.104768 0.000000 13 H 1.103625 1.769614 0.000000 14 C 1.544190 2.196421 2.190443 0.000000 15 H 2.196421 2.333754 2.922679 1.104762 0.000000 16 H 2.190428 2.922655 2.318375 1.103634 1.769576 17 O 2.927133 2.589796 3.935158 3.484634 3.479867 18 O 3.485615 3.481072 4.567396 2.927979 2.590921 19 C 3.272719 2.841506 4.344783 3.272421 2.841012 20 H 2.916768 2.274782 3.884687 2.916184 2.273673 21 H 4.347104 3.822652 5.405242 4.346930 3.822379 22 H 3.854459 4.889967 4.127699 3.288860 4.219679 23 H 3.288878 4.219659 3.312483 3.854523 4.890007 16 17 18 19 20 16 H 0.000000 17 O 4.566426 0.000000 18 O 3.935948 2.315459 0.000000 19 C 4.344445 1.438633 1.438642 0.000000 20 H 3.884010 2.082229 2.082402 1.099089 0.000000 21 H 5.405030 2.054694 2.054657 1.099404 1.859602 22 H 3.312468 5.172264 4.549012 5.439291 5.656088 23 H 4.127874 4.549090 5.172273 5.439480 5.656526 21 22 23 21 H 0.000000 22 H 6.379513 0.000000 23 H 6.379575 2.616542 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 -2.021134 -0.671601 -0.658770 2 6 0 -0.792823 -1.302389 -0.028797 3 6 0 -0.793193 1.302291 -0.030396 4 6 0 -2.021264 0.670364 -0.659699 5 6 0 0.417848 -0.779064 -0.850359 6 1 0 0.455745 -1.231932 -1.859659 7 6 0 0.417787 0.778343 -0.851012 8 1 0 0.456332 1.230271 -1.860669 9 1 0 -0.818986 2.409066 -0.042111 10 1 0 -0.818219 -2.409185 -0.039155 11 6 0 -0.694029 0.772941 1.423794 12 1 0 0.224372 1.168174 1.893735 13 1 0 -1.541000 1.160241 2.015932 14 6 0 -0.693738 -0.771248 1.424714 15 1 0 0.224793 -1.165580 1.895143 16 1 0 -1.540541 -1.158134 2.017379 17 8 0 1.675281 1.157719 -0.251445 18 8 0 1.675728 -1.157739 -0.251389 19 6 0 2.294614 0.000130 0.336838 20 1 0 2.118535 0.000272 1.421731 21 1 0 3.349783 0.000287 0.028122 22 1 0 -2.801498 -1.309230 -1.041968 23 1 0 -2.801792 1.307312 -1.043695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948562 1.1847890 1.0821229 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 389.1730788323 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product pm6 opt ex 2 jjr 115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000106 -0.000112 0.000058 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113671523525 A.U. after 9 cycles NFock= 8 Conv=0.96D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029660 -0.000078737 0.000008328 2 6 0.000033096 0.000004681 -0.000045373 3 6 0.000020388 0.000012406 -0.000032151 4 6 -0.000022458 0.000081918 0.000032667 5 6 -0.000022121 -0.000084022 0.000017222 6 1 0.000000089 0.000026426 0.000034493 7 6 -0.000035917 0.000069423 0.000011780 8 1 0.000001169 -0.000013130 0.000033316 9 1 0.000005539 0.000000019 -0.000012183 10 1 0.000001264 0.000001904 -0.000012047 11 6 -0.000000385 -0.000022636 0.000005974 12 1 0.000004252 0.000002191 -0.000009647 13 1 0.000001861 0.000001051 -0.000012297 14 6 -0.000010993 0.000022736 0.000016932 15 1 0.000005148 0.000001306 -0.000012919 16 1 0.000001439 0.000000001 -0.000012951 17 8 0.000028387 -0.000026785 0.000002117 18 8 0.000050997 0.000044132 0.000027560 19 6 -0.000026890 -0.000006181 -0.000001961 20 1 -0.000015617 -0.000016596 0.000002577 21 1 -0.000013774 -0.000007173 -0.000012165 22 1 -0.000011668 -0.000020513 -0.000012541 23 1 -0.000023466 0.000007580 -0.000016731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084022 RMS 0.000026928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098222 RMS 0.000014651 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 8 10 11 12 13 14 15 DE= -2.22D-06 DEPred=-2.03D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 1.2043D+00 6.5967D-02 Trust test= 1.09D+00 RLast= 2.20D-02 DXMaxT set to 7.16D-01 ITU= 1 1 1 1 1 0 -1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00292 0.00490 0.00682 0.00778 0.01525 Eigenvalues --- 0.02103 0.02265 0.02628 0.03263 0.03688 Eigenvalues --- 0.04076 0.04419 0.04590 0.05004 0.05057 Eigenvalues --- 0.05241 0.05275 0.05545 0.06450 0.06931 Eigenvalues --- 0.07367 0.07795 0.07961 0.07964 0.08332 Eigenvalues --- 0.08524 0.08850 0.09305 0.09900 0.10456 Eigenvalues --- 0.11396 0.11806 0.12093 0.15274 0.15984 Eigenvalues --- 0.16305 0.18950 0.19836 0.22699 0.24537 Eigenvalues --- 0.25650 0.26453 0.27198 0.27291 0.27653 Eigenvalues --- 0.29212 0.29870 0.30990 0.31461 0.31489 Eigenvalues --- 0.31565 0.31580 0.31582 0.31589 0.32078 Eigenvalues --- 0.32588 0.36756 0.37227 0.37236 0.37529 Eigenvalues --- 0.38381 0.43520 0.52075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.46551617D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05184 -0.05111 -0.00880 0.00584 0.00223 Iteration 1 RMS(Cart)= 0.00021697 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86810 0.00001 0.00000 0.00002 0.00002 2.86811 R2 2.53595 0.00010 0.00003 0.00016 0.00019 2.53614 R3 2.03738 0.00002 0.00001 0.00005 0.00006 2.03744 R4 2.93642 -0.00007 0.00000 -0.00021 -0.00021 2.93621 R5 2.09218 0.00000 -0.00001 -0.00001 -0.00001 2.09217 R6 2.93037 0.00000 0.00000 0.00002 0.00002 2.93039 R7 2.86810 0.00001 0.00000 0.00001 0.00001 2.86811 R8 2.93632 -0.00005 0.00000 -0.00015 -0.00014 2.93618 R9 2.09219 0.00000 -0.00001 -0.00001 -0.00002 2.09217 R10 2.93043 -0.00001 -0.00001 -0.00001 -0.00001 2.93041 R11 2.03738 0.00002 0.00001 0.00005 0.00006 2.03744 R12 2.09173 -0.00004 -0.00004 -0.00012 -0.00016 2.09157 R13 2.94307 0.00004 -0.00004 0.00019 0.00015 2.94322 R14 2.72830 0.00002 0.00001 0.00005 0.00005 2.72835 R15 2.09166 -0.00003 -0.00004 -0.00008 -0.00012 2.09154 R16 2.72848 -0.00001 0.00001 -0.00005 -0.00004 2.72844 R17 2.08771 0.00001 0.00001 0.00001 0.00002 2.08773 R18 2.08555 -0.00001 -0.00001 -0.00004 -0.00005 2.08550 R19 2.91810 0.00000 -0.00001 -0.00004 -0.00004 2.91805 R20 2.08770 0.00001 0.00001 0.00001 0.00002 2.08772 R21 2.08557 -0.00001 -0.00001 -0.00004 -0.00005 2.08551 R22 2.71862 -0.00003 -0.00006 -0.00008 -0.00014 2.71848 R23 2.71864 -0.00005 -0.00001 -0.00015 -0.00016 2.71848 R24 2.07698 -0.00001 0.00002 -0.00001 0.00001 2.07699 R25 2.07757 0.00000 0.00001 0.00001 0.00002 2.07759 A1 1.99981 -0.00001 -0.00001 0.00000 -0.00001 1.99981 A2 2.08003 0.00000 -0.00001 0.00000 0.00000 2.08003 A3 2.20322 0.00001 0.00002 0.00000 0.00001 2.20323 A4 1.84536 0.00001 0.00001 0.00000 0.00001 1.84536 A5 1.97473 0.00000 -0.00002 0.00005 0.00003 1.97476 A6 1.87384 0.00001 0.00001 0.00009 0.00009 1.87393 A7 1.92795 0.00000 0.00000 -0.00008 -0.00008 1.92787 A8 1.90757 -0.00002 -0.00001 -0.00015 -0.00016 1.90741 A9 1.93120 0.00001 0.00002 0.00008 0.00010 1.93130 A10 1.84547 0.00001 0.00002 -0.00002 0.00000 1.84547 A11 1.97468 0.00000 -0.00002 0.00007 0.00006 1.97473 A12 1.87385 0.00001 0.00000 0.00005 0.00005 1.87390 A13 1.92800 0.00000 0.00000 -0.00009 -0.00009 1.92790 A14 1.90743 -0.00002 -0.00001 -0.00010 -0.00011 1.90732 A15 1.93121 0.00001 0.00002 0.00008 0.00009 1.93130 A16 1.99984 -0.00001 -0.00001 0.00000 -0.00001 1.99982 A17 2.20322 0.00001 0.00002 -0.00001 0.00001 2.20323 A18 2.08001 0.00001 -0.00001 0.00002 0.00001 2.08002 A19 1.95086 -0.00001 0.00002 0.00000 0.00002 1.95089 A20 1.91450 0.00001 0.00000 0.00002 0.00002 1.91452 A21 1.95103 -0.00001 0.00002 -0.00016 -0.00014 1.95089 A22 1.99188 0.00000 0.00000 -0.00010 -0.00009 1.99179 A23 1.81435 0.00001 -0.00003 0.00022 0.00019 1.81454 A24 1.83640 -0.00001 -0.00002 0.00001 0.00000 1.83640 A25 1.91453 0.00001 0.00001 0.00002 0.00002 1.91455 A26 1.95111 -0.00001 0.00002 -0.00009 -0.00007 1.95104 A27 1.95072 0.00000 0.00002 -0.00005 -0.00003 1.95069 A28 1.99180 0.00000 0.00000 -0.00005 -0.00005 1.99175 A29 1.83646 -0.00001 -0.00001 -0.00004 -0.00005 1.83640 A30 1.81438 0.00001 -0.00003 0.00022 0.00019 1.81457 A31 1.90703 -0.00001 -0.00001 -0.00008 -0.00009 1.90694 A32 1.91163 -0.00001 -0.00001 0.00000 -0.00002 1.91161 A33 1.91977 0.00001 0.00000 0.00004 0.00003 1.91980 A34 1.85897 0.00000 0.00001 0.00004 0.00005 1.85902 A35 1.93622 -0.00001 0.00000 -0.00005 -0.00005 1.93617 A36 1.92918 0.00000 0.00001 0.00005 0.00007 1.92924 A37 1.91979 0.00001 0.00000 0.00004 0.00004 1.91982 A38 1.90710 -0.00001 -0.00001 -0.00012 -0.00013 1.90697 A39 1.91162 0.00000 -0.00001 0.00001 0.00000 1.91161 A40 1.93622 0.00000 0.00000 -0.00006 -0.00006 1.93616 A41 1.92915 0.00000 0.00001 0.00007 0.00009 1.92923 A42 1.85891 0.00000 0.00001 0.00007 0.00007 1.85899 A43 1.91062 0.00000 -0.00006 0.00013 0.00007 1.91069 A44 1.91064 -0.00001 -0.00006 0.00011 0.00005 1.91068 A45 1.87048 0.00002 -0.00003 0.00019 0.00015 1.87063 A46 1.91194 0.00000 0.00002 -0.00006 -0.00004 1.91190 A47 1.87364 -0.00001 -0.00001 -0.00005 -0.00006 1.87358 A48 1.91217 -0.00002 0.00002 -0.00021 -0.00019 1.91198 A49 1.87358 -0.00002 -0.00001 -0.00006 -0.00007 1.87351 A50 2.01633 0.00002 0.00001 0.00020 0.00022 2.01654 D1 -1.03103 0.00001 -0.00002 -0.00011 -0.00013 -1.03116 D2 3.13989 0.00001 -0.00001 -0.00004 -0.00006 3.13983 D3 1.00403 -0.00001 -0.00003 -0.00024 -0.00027 1.00376 D4 2.12604 0.00000 -0.00005 -0.00038 -0.00043 2.12561 D5 0.01377 0.00000 -0.00004 -0.00031 -0.00035 0.01342 D6 -2.12209 -0.00002 -0.00005 -0.00051 -0.00056 -2.12266 D7 -0.00017 0.00000 0.00005 0.00021 0.00025 0.00008 D8 -3.12474 -0.00001 -0.00015 -0.00024 -0.00039 -3.12513 D9 3.12467 0.00001 0.00007 0.00050 0.00057 3.12525 D10 0.00011 0.00000 -0.00012 0.00005 -0.00007 0.00004 D11 -1.25064 0.00000 -0.00002 -0.00002 -0.00004 -1.25068 D12 0.97684 0.00001 0.00000 -0.00013 -0.00013 0.97671 D13 3.00690 0.00000 -0.00001 -0.00019 -0.00020 3.00670 D14 0.89171 0.00000 -0.00005 0.00000 -0.00005 0.89167 D15 3.11919 0.00000 -0.00002 -0.00011 -0.00013 3.11905 D16 -1.13393 0.00000 -0.00004 -0.00017 -0.00021 -1.13414 D17 3.02046 0.00000 -0.00003 -0.00005 -0.00008 3.02039 D18 -1.03525 0.00000 -0.00001 -0.00016 -0.00017 -1.03541 D19 0.99482 0.00000 -0.00002 -0.00022 -0.00024 0.99458 D20 -0.95500 0.00000 -0.00001 0.00004 0.00003 -0.95497 D21 -3.08445 0.00000 -0.00001 0.00018 0.00017 -3.08428 D22 1.16859 0.00000 -0.00001 0.00016 0.00016 1.16875 D23 1.03874 0.00000 0.00000 0.00001 0.00001 1.03874 D24 -1.09072 0.00000 0.00000 0.00015 0.00015 -1.09057 D25 -3.12086 0.00000 0.00000 0.00013 0.00014 -3.12073 D26 -3.11766 -0.00001 0.00000 -0.00013 -0.00013 -3.11779 D27 1.03607 0.00000 0.00000 0.00000 0.00001 1.03608 D28 -0.99407 0.00000 0.00001 -0.00001 0.00000 -0.99407 D29 1.03116 -0.00001 -0.00004 -0.00014 -0.00018 1.03097 D30 -2.12616 0.00000 0.00014 0.00027 0.00041 -2.12575 D31 -3.13965 -0.00001 -0.00005 -0.00022 -0.00027 -3.13992 D32 -0.01379 0.00000 0.00013 0.00019 0.00033 -0.01346 D33 -1.00380 0.00001 -0.00004 -0.00004 -0.00008 -1.00388 D34 2.12206 0.00002 0.00014 0.00037 0.00051 2.12258 D35 -0.97629 -0.00001 0.00000 -0.00012 -0.00012 -0.97641 D36 1.25128 0.00000 0.00002 -0.00024 -0.00022 1.25106 D37 -3.00626 0.00001 0.00000 -0.00005 -0.00005 -3.00631 D38 -3.11868 -0.00001 0.00001 -0.00014 -0.00013 -3.11882 D39 -0.89111 0.00000 0.00003 -0.00027 -0.00024 -0.89135 D40 1.13453 0.00001 0.00001 -0.00007 -0.00006 1.13447 D41 1.03580 0.00000 0.00000 -0.00011 -0.00012 1.03569 D42 -3.01981 0.00000 0.00002 -0.00024 -0.00022 -3.02003 D43 -0.99417 0.00001 0.00000 -0.00004 -0.00005 -0.99421 D44 3.08445 0.00000 0.00001 -0.00019 -0.00018 3.08427 D45 -1.16855 0.00000 0.00001 -0.00019 -0.00018 -1.16873 D46 0.95507 0.00000 0.00001 -0.00010 -0.00009 0.95498 D47 1.09064 0.00000 -0.00001 -0.00015 -0.00016 1.09049 D48 3.12083 0.00000 -0.00001 -0.00014 -0.00015 3.12067 D49 -1.03874 0.00001 -0.00001 -0.00006 -0.00006 -1.03880 D50 -1.03612 0.00001 -0.00001 -0.00002 -0.00003 -1.03615 D51 0.99406 0.00000 -0.00001 -0.00001 -0.00002 0.99404 D52 3.11768 0.00001 -0.00001 0.00008 0.00007 3.11775 D53 -0.00039 0.00000 0.00001 0.00020 0.00021 -0.00018 D54 -2.20507 0.00000 -0.00002 0.00034 0.00032 -2.20474 D55 2.10049 0.00000 0.00003 0.00012 0.00015 2.10065 D56 2.20400 0.00000 0.00005 0.00014 0.00019 2.20419 D57 -0.00068 0.00000 0.00002 0.00029 0.00030 -0.00037 D58 -1.97830 0.00000 0.00006 0.00007 0.00013 -1.97817 D59 -2.10159 0.00001 0.00000 0.00036 0.00036 -2.10122 D60 1.97692 0.00001 -0.00003 0.00051 0.00048 1.97740 D61 -0.00070 0.00000 0.00002 0.00029 0.00031 -0.00040 D62 -1.87991 -0.00001 0.00028 -0.00083 -0.00056 -1.88047 D63 2.29615 -0.00001 0.00026 -0.00089 -0.00063 2.29552 D64 0.19703 0.00000 0.00028 -0.00088 -0.00060 0.19642 D65 1.88099 0.00000 -0.00030 0.00037 0.00007 1.88106 D66 -0.19586 0.00000 -0.00031 0.00041 0.00010 -0.19577 D67 -2.29493 0.00000 -0.00029 0.00038 0.00009 -2.29484 D68 -0.00008 0.00000 0.00001 0.00008 0.00009 0.00001 D69 2.11198 -0.00001 0.00000 -0.00009 -0.00009 2.11189 D70 -2.11319 0.00000 0.00002 0.00000 0.00001 -2.11317 D71 -2.11204 0.00001 0.00002 0.00019 0.00021 -2.11183 D72 0.00002 0.00000 0.00001 0.00002 0.00003 0.00005 D73 2.05804 0.00000 0.00002 0.00011 0.00013 2.05817 D74 2.11304 0.00000 0.00000 0.00014 0.00014 2.11318 D75 -2.05808 0.00000 -0.00001 -0.00004 -0.00005 -2.05812 D76 -0.00006 0.00000 0.00001 0.00005 0.00006 0.00000 D77 0.32260 0.00001 0.00049 -0.00093 -0.00044 0.32216 D78 -1.75059 0.00001 0.00047 -0.00076 -0.00028 -1.75087 D79 2.33072 0.00000 0.00045 -0.00094 -0.00048 2.33023 D80 -0.32310 0.00000 -0.00048 0.00114 0.00066 -0.32243 D81 1.74994 0.00000 -0.00046 0.00106 0.00060 1.75054 D82 -2.33126 0.00000 -0.00044 0.00114 0.00070 -2.33056 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001269 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-8.416546D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -DE/DX = 0.0 ! ! R2 R(1,4) 1.342 -DE/DX = 0.0001 ! ! R3 R(1,22) 1.0781 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5539 -DE/DX = -0.0001 ! ! R5 R(2,10) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5507 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5177 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5538 -DE/DX = -0.0001 ! ! R9 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5507 -DE/DX = 0.0 ! ! R11 R(4,23) 1.0781 -DE/DX = 0.0 ! ! R12 R(5,6) 1.1069 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5574 -DE/DX = 0.0 ! ! R14 R(5,18) 1.4438 -DE/DX = 0.0 ! ! R15 R(7,8) 1.1069 -DE/DX = 0.0 ! ! R16 R(7,17) 1.4438 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1048 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1036 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5442 -DE/DX = 0.0 ! ! R20 R(14,15) 1.1048 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1036 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4386 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4386 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0991 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5809 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.1771 -DE/DX = 0.0 ! ! A3 A(4,1,22) 126.2352 -DE/DX = 0.0 ! ! A4 A(1,2,5) 105.7311 -DE/DX = 0.0 ! ! A5 A(1,2,10) 113.1436 -DE/DX = 0.0 ! ! A6 A(1,2,14) 107.3628 -DE/DX = 0.0 ! ! A7 A(5,2,10) 110.4633 -DE/DX = 0.0 ! ! A8 A(5,2,14) 109.2957 -DE/DX = 0.0 ! ! A9 A(10,2,14) 110.6495 -DE/DX = 0.0 ! ! A10 A(4,3,7) 105.7378 -DE/DX = 0.0 ! ! A11 A(4,3,9) 113.1406 -DE/DX = 0.0 ! ! A12 A(4,3,11) 107.3639 -DE/DX = 0.0 ! ! A13 A(7,3,9) 110.4662 -DE/DX = 0.0 ! ! A14 A(7,3,11) 109.2874 -DE/DX = 0.0 ! ! A15 A(9,3,11) 110.6501 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5821 -DE/DX = 0.0 ! ! A17 A(1,4,23) 126.2353 -DE/DX = 0.0 ! ! A18 A(3,4,23) 119.1756 -DE/DX = 0.0 ! ! A19 A(2,5,6) 111.7763 -DE/DX = 0.0 ! ! A20 A(2,5,7) 109.6928 -DE/DX = 0.0 ! ! A21 A(2,5,18) 111.7857 -DE/DX = 0.0 ! ! A22 A(6,5,7) 114.1266 -DE/DX = 0.0 ! ! A23 A(6,5,18) 103.9546 -DE/DX = 0.0 ! ! A24 A(7,5,18) 105.2181 -DE/DX = 0.0 ! ! A25 A(3,7,5) 109.6945 -DE/DX = 0.0 ! ! A26 A(3,7,8) 111.7902 -DE/DX = 0.0 ! ! A27 A(3,7,17) 111.7683 -DE/DX = 0.0 ! ! A28 A(5,7,8) 114.1219 -DE/DX = 0.0 ! ! A29 A(5,7,17) 105.2212 -DE/DX = 0.0 ! ! A30 A(8,7,17) 103.9561 -DE/DX = 0.0 ! ! A31 A(3,11,12) 109.2649 -DE/DX = 0.0 ! ! A32 A(3,11,13) 109.5282 -DE/DX = 0.0 ! ! A33 A(3,11,14) 109.9945 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.5113 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.937 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.5337 -DE/DX = 0.0 ! ! A37 A(2,14,11) 109.9957 -DE/DX = 0.0 ! ! A38 A(2,14,15) 109.2689 -DE/DX = 0.0 ! ! A39 A(2,14,16) 109.5275 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.9374 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.5321 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.5079 -DE/DX = 0.0 ! ! A43 A(7,17,19) 109.4704 -DE/DX = 0.0 ! ! A44 A(5,18,19) 109.4715 -DE/DX = 0.0 ! ! A45 A(17,19,18) 107.1704 -DE/DX = 0.0 ! ! A46 A(17,19,20) 109.546 -DE/DX = 0.0 ! ! A47 A(17,19,21) 107.3519 -DE/DX = 0.0 ! ! A48 A(18,19,20) 109.5592 -DE/DX = 0.0 ! ! A49 A(18,19,21) 107.3483 -DE/DX = 0.0 ! ! A50 A(20,19,21) 115.5269 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -59.0735 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 179.9025 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 57.5267 -DE/DX = 0.0 ! ! D4 D(22,1,2,5) 121.813 -DE/DX = 0.0 ! ! D5 D(22,1,2,10) 0.7889 -DE/DX = 0.0 ! ! D6 D(22,1,2,14) -121.5869 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0098 -DE/DX = 0.0 ! ! D8 D(2,1,4,23) -179.0342 -DE/DX = 0.0 ! ! D9 D(22,1,4,3) 179.0306 -DE/DX = 0.0 ! ! D10 D(22,1,4,23) 0.0062 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -71.6563 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 55.9685 -DE/DX = 0.0 ! ! D13 D(1,2,5,18) 172.2827 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) 51.0914 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.7163 -DE/DX = 0.0 ! ! D16 D(10,2,5,18) -64.9695 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 173.0598 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -59.3154 -DE/DX = 0.0 ! ! D19 D(14,2,5,18) 56.9989 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -54.7174 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -176.7262 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 66.9551 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 59.5152 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -62.4935 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -178.8123 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) -178.6286 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 59.3627 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -56.9561 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 59.081 -DE/DX = 0.0 ! ! D30 D(7,3,4,23) -121.8202 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -179.8887 -DE/DX = 0.0 ! ! D32 D(9,3,4,23) -0.7899 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -57.5135 -DE/DX = 0.0 ! ! D34 D(11,3,4,23) 121.5854 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -55.9375 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 71.6932 -DE/DX = 0.0 ! ! D37 D(4,3,7,17) -172.2462 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -178.6874 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) -51.0567 -DE/DX = 0.0 ! ! D40 D(9,3,7,17) 65.0039 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 59.3471 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -173.0222 -DE/DX = 0.0 ! ! D43 D(11,3,7,17) -56.9616 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 176.7261 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -66.9529 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 54.7214 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 62.4893 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 178.8102 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -59.5155 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -59.3655 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 56.9555 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) 178.6298 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) -0.0223 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) -126.341 -DE/DX = 0.0 ! ! D55 D(2,5,7,17) 120.3495 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) 126.2799 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) -0.0388 -DE/DX = 0.0 ! ! D58 D(6,5,7,17) -113.3483 -DE/DX = 0.0 ! ! D59 D(18,5,7,3) -120.4121 -DE/DX = 0.0 ! ! D60 D(18,5,7,8) 113.2693 -DE/DX = 0.0 ! ! D61 D(18,5,7,17) -0.0403 -DE/DX = 0.0 ! ! D62 D(2,5,18,19) -107.7111 -DE/DX = 0.0 ! ! D63 D(6,5,18,19) 131.5596 -DE/DX = 0.0 ! ! D64 D(7,5,18,19) 11.2889 -DE/DX = 0.0 ! ! D65 D(3,7,17,19) 107.7726 -DE/DX = 0.0 ! ! D66 D(5,7,17,19) -11.2221 -DE/DX = 0.0 ! ! D67 D(8,7,17,19) -131.4897 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) -0.0048 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 121.0077 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -121.0768 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -121.0112 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 0.0013 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 117.9169 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 121.0682 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -117.9192 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) -0.0037 -DE/DX = 0.0 ! ! D77 D(7,17,19,18) 18.4835 -DE/DX = 0.0 ! ! D78 D(7,17,19,20) -100.3013 -DE/DX = 0.0 ! ! D79 D(7,17,19,21) 133.5402 -DE/DX = 0.0 ! ! D80 D(5,18,19,17) -18.5121 -DE/DX = 0.0 ! ! D81 D(5,18,19,20) 100.2643 -DE/DX = 0.0 ! ! D82 D(5,18,19,21) -133.5711 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.951846 -0.140472 0.049275 2 6 0 -2.442890 -0.275758 -0.041595 3 6 0 -3.313136 2.179227 -0.050674 4 6 0 -4.400210 1.124367 0.044476 5 6 0 -2.036931 0.418819 -1.371000 6 1 0 -2.344415 -0.173275 -2.254228 7 6 0 -2.556997 1.886817 -1.376252 8 1 0 -3.166057 2.147775 -2.262863 9 1 0 -3.708995 3.213175 -0.050785 10 1 0 -2.099110 -1.328140 -0.034035 11 6 0 -2.351421 1.961974 1.146247 12 1 0 -1.512981 2.677808 1.074744 13 1 0 -2.878410 2.189309 2.088897 14 6 0 -1.835450 0.506547 1.151568 15 1 0 -0.733194 0.478200 1.082811 16 1 0 -2.103705 0.004217 2.096931 17 8 0 -1.376274 2.706792 -1.511279 18 8 0 -0.603225 0.524202 -1.504439 19 6 0 -0.204096 1.894353 -1.322582 20 1 0 0.179383 2.033534 -0.302009 21 1 0 0.499314 2.140919 -2.130734 22 1 0 -4.555748 -1.030407 0.124754 23 1 0 -5.429953 1.435759 0.115490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517731 0.000000 3 C 2.408099 2.604681 0.000000 4 C 1.341965 2.408082 1.517733 0.000000 5 C 2.448854 1.553884 2.543815 2.843670 0.000000 6 H 2.809099 2.217192 3.365760 3.345775 1.106894 7 C 2.843876 2.543828 1.553836 2.448924 1.557407 8 H 3.346568 3.366082 2.217296 2.809682 2.249363 9 H 3.363917 3.711571 1.107137 2.202265 3.513857 10 H 2.202300 1.107136 3.711571 3.363928 2.200729 11 C 2.860941 2.535109 1.550714 2.472453 2.969303 12 H 3.865533 3.291579 2.180759 3.436673 3.370344 13 H 3.277225 3.287131 2.183312 2.762179 3.976633 14 C 2.472411 1.550685 2.535114 2.861005 2.532122 15 H 3.436665 2.180780 3.291562 3.865576 2.779288 16 H 2.762147 2.183283 3.287187 3.277383 3.493265 17 O 4.144371 3.491882 2.482565 3.750818 2.385575 18 O 3.750876 2.482783 3.492300 4.144445 1.443753 19 C 4.479747 3.370832 3.371207 4.479855 2.353472 20 H 4.681533 3.503849 3.504581 4.681806 2.943144 21 H 5.456190 4.342970 4.343143 5.456212 3.158380 22 H 1.078138 2.249742 3.446246 2.161871 3.268329 23 H 2.161871 3.446231 2.249726 1.078137 3.841408 6 7 8 9 10 6 H 0.000000 7 C 2.249448 0.000000 8 H 2.462204 1.106857 0.000000 9 H 4.264421 2.200724 2.514587 0.000000 10 H 2.514586 3.513852 4.264743 4.818252 0.000000 11 C 4.015291 2.531977 3.510012 2.200318 3.504507 12 H 4.461167 2.779031 3.762076 2.525057 4.197685 13 H 4.972895 3.493145 4.361454 2.513247 4.181698 14 C 3.510078 2.969116 4.015281 3.504520 2.200283 15 H 3.762483 3.370081 4.460923 4.197680 2.525061 16 H 4.361425 3.976513 4.973051 4.181752 2.513207 17 O 3.127948 1.443849 2.020075 2.798402 4.357226 18 O 2.019999 2.385451 3.127188 4.357694 2.798379 19 C 3.118336 2.353526 3.117942 3.954880 3.954225 20 H 3.879526 2.943348 3.879429 4.071136 4.069913 21 H 3.668452 3.158299 3.667758 4.815162 4.814803 22 H 3.359200 3.841643 4.211033 4.330796 2.479704 23 H 4.210119 3.268428 3.359874 2.479627 4.330821 11 12 13 14 15 11 C 0.000000 12 H 1.104768 0.000000 13 H 1.103625 1.769614 0.000000 14 C 1.544190 2.196421 2.190443 0.000000 15 H 2.196421 2.333754 2.922679 1.104762 0.000000 16 H 2.190428 2.922655 2.318375 1.103634 1.769576 17 O 2.927133 2.589796 3.935158 3.484634 3.479867 18 O 3.485615 3.481072 4.567396 2.927979 2.590921 19 C 3.272719 2.841506 4.344783 3.272421 2.841012 20 H 2.916768 2.274782 3.884687 2.916184 2.273673 21 H 4.347104 3.822652 5.405242 4.346930 3.822379 22 H 3.854459 4.889967 4.127699 3.288860 4.219679 23 H 3.288878 4.219659 3.312483 3.854523 4.890007 16 17 18 19 20 16 H 0.000000 17 O 4.566426 0.000000 18 O 3.935948 2.315459 0.000000 19 C 4.344445 1.438633 1.438642 0.000000 20 H 3.884010 2.082229 2.082402 1.099089 0.000000 21 H 5.405030 2.054694 2.054657 1.099404 1.859602 22 H 3.312468 5.172264 4.549012 5.439291 5.656088 23 H 4.127874 4.549090 5.172273 5.439480 5.656526 21 22 23 21 H 0.000000 22 H 6.379513 0.000000 23 H 6.379575 2.616542 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 -2.021134 -0.671601 -0.658770 2 6 0 -0.792823 -1.302389 -0.028797 3 6 0 -0.793193 1.302291 -0.030396 4 6 0 -2.021264 0.670364 -0.659699 5 6 0 0.417848 -0.779064 -0.850359 6 1 0 0.455745 -1.231932 -1.859659 7 6 0 0.417787 0.778343 -0.851012 8 1 0 0.456332 1.230271 -1.860669 9 1 0 -0.818986 2.409066 -0.042111 10 1 0 -0.818219 -2.409185 -0.039155 11 6 0 -0.694029 0.772941 1.423794 12 1 0 0.224372 1.168174 1.893735 13 1 0 -1.541000 1.160241 2.015932 14 6 0 -0.693738 -0.771248 1.424714 15 1 0 0.224793 -1.165580 1.895143 16 1 0 -1.540541 -1.158134 2.017379 17 8 0 1.675281 1.157719 -0.251445 18 8 0 1.675728 -1.157739 -0.251389 19 6 0 2.294614 0.000130 0.336838 20 1 0 2.118535 0.000272 1.421731 21 1 0 3.349783 0.000287 0.028122 22 1 0 -2.801498 -1.309230 -1.041968 23 1 0 -2.801792 1.307312 -1.043695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948562 1.1847890 1.0821229 ********************************************************************** 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 -- -1.16226 -1.10534 -1.04687 -0.97065 -0.95940 Alpha occ. eigenvalues -- -0.94988 -0.85911 -0.80710 -0.77378 -0.76133 Alpha occ. eigenvalues -- -0.66502 -0.64969 -0.63611 -0.61521 -0.56587 Alpha occ. eigenvalues -- -0.56239 -0.55611 -0.51823 -0.51801 -0.50281 Alpha occ. eigenvalues -- -0.49214 -0.48781 -0.47040 -0.46949 -0.43645 Alpha occ. eigenvalues -- -0.41418 -0.41380 -0.38133 -0.38060 -0.35623 Alpha virt. eigenvalues -- 0.02853 0.05998 0.08033 0.11105 0.12196 Alpha virt. eigenvalues -- 0.12541 0.13407 0.13937 0.14475 0.14674 Alpha virt. eigenvalues -- 0.15435 0.16557 0.17453 0.18615 0.19247 Alpha virt. eigenvalues -- 0.19605 0.20204 0.20288 0.20508 0.20908 Alpha virt. eigenvalues -- 0.22152 0.22222 0.22339 0.22459 0.23382 Alpha virt. eigenvalues -- 0.23427 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16226 -1.10534 -1.04687 -0.97065 -0.95940 1 1 C 1S 0.15828 -0.30177 -0.02474 -0.05152 -0.18372 2 1PX 0.06566 -0.07883 -0.01579 -0.01935 -0.07485 3 1PY 0.03790 -0.07259 0.01989 -0.01553 0.13840 4 1PZ 0.02862 -0.04316 -0.00574 0.04638 -0.03714 5 2 C 1S 0.22569 -0.27840 -0.10797 0.00124 -0.43373 6 1PX 0.03589 0.04888 -0.04211 -0.05367 0.00455 7 1PY 0.07639 -0.08342 0.00673 0.00040 0.02853 8 1PZ -0.00670 0.00099 0.00815 0.16259 0.00348 9 3 C 1S 0.22567 -0.27845 0.10788 0.00054 0.43377 10 1PX 0.03591 0.04882 0.04216 -0.05370 -0.00444 11 1PY -0.07639 0.08343 0.00675 -0.00026 0.02856 12 1PZ -0.00659 0.00090 -0.00810 0.16256 -0.00313 13 4 C 1S 0.15828 -0.30178 0.02455 -0.05180 0.18308 14 1PX 0.06567 -0.07884 0.01575 -0.01948 0.07483 15 1PY -0.03785 0.07251 0.01995 0.01538 0.13869 16 1PZ 0.02868 -0.04327 0.00572 0.04629 0.03709 17 5 C 1S 0.33290 -0.05018 -0.18535 -0.33112 -0.17869 18 1PX 0.05401 0.18253 -0.11155 -0.00980 0.11423 19 1PY 0.06846 -0.00094 0.10302 -0.04511 0.10159 20 1PZ 0.08293 0.00659 -0.06882 0.06386 -0.02701 21 6 H 1S 0.10438 -0.02328 -0.07335 -0.16566 -0.08726 22 7 C 1S 0.33286 -0.05028 0.18528 -0.33141 0.17841 23 1PX 0.05395 0.18244 0.11155 -0.00967 -0.11421 24 1PY -0.06841 0.00090 0.10307 0.04500 0.10168 25 1PZ 0.08299 0.00658 0.06886 0.06373 0.02700 26 8 H 1S 0.10437 -0.02327 0.07330 -0.16579 0.08708 27 9 H 1S 0.06957 -0.08782 0.05266 0.00052 0.20930 28 10 H 1S 0.06959 -0.08779 -0.05269 0.00085 -0.20926 29 11 C 1S 0.17720 -0.22229 0.04498 0.36559 0.20691 30 1PX 0.01158 0.02569 0.00826 -0.00637 -0.00772 31 1PY -0.03040 0.03673 0.02675 -0.07167 0.12055 32 1PZ -0.06256 0.06954 -0.02129 0.04220 -0.07925 33 12 H 1S 0.07564 -0.06730 0.02816 0.16490 0.09429 34 13 H 1S 0.05868 -0.08892 0.01678 0.16825 0.09748 35 14 C 1S 0.17722 -0.22228 -0.04496 0.36596 -0.20600 36 1PX 0.01157 0.02572 -0.00823 -0.00639 0.00772 37 1PY 0.03032 -0.03665 0.02678 0.07151 0.12082 38 1PZ -0.06260 0.06958 0.02128 0.04199 0.07920 39 15 H 1S 0.07565 -0.06728 -0.02811 0.16510 -0.09387 40 16 H 1S 0.05868 -0.08891 -0.01679 0.16842 -0.09708 41 17 O 1S 0.36544 0.34043 0.60509 0.01295 -0.18629 42 1PX -0.08408 0.02080 -0.07584 0.16604 -0.08844 43 1PY -0.16388 -0.13466 -0.08057 -0.05610 0.04191 44 1PZ -0.00320 0.01649 -0.00593 0.13354 -0.03571 45 18 O 1S 0.36556 0.34077 -0.60485 0.01290 0.18630 46 1PX -0.08419 0.02066 0.07598 0.16596 0.08846 47 1PY 0.16386 0.13470 -0.08038 0.05616 0.04191 48 1PZ -0.00318 0.01649 0.00593 0.13346 0.03575 49 19 C 1S 0.26396 0.27549 0.00018 0.31875 0.00002 50 1PX -0.13109 -0.07962 -0.00007 0.02988 0.00004 51 1PY -0.00005 -0.00008 0.25362 0.00004 -0.12548 52 1PZ -0.08699 -0.08814 -0.00005 0.03535 0.00002 53 20 H 1S 0.09617 0.08292 0.00007 0.16530 0.00002 54 21 H 1S 0.07396 0.09710 0.00007 0.14771 0.00001 55 22 H 1S 0.04017 -0.08892 -0.01123 -0.02059 -0.09257 56 23 H 1S 0.04016 -0.08892 0.01116 -0.02072 0.09231 6 7 8 9 10 O O O O O Eigenvalues -- -0.94988 -0.85911 -0.80710 -0.77378 -0.76133 1 1 C 1S 0.43774 -0.16354 -0.06962 -0.11515 0.31711 2 1PX -0.04551 0.09083 0.00622 0.15250 -0.00232 3 1PY 0.14788 -0.06983 0.05101 -0.16634 -0.22801 4 1PZ -0.03067 0.00203 -0.03050 0.08173 -0.01658 5 2 C 1S -0.02433 0.07924 -0.05793 0.34805 0.07208 6 1PX -0.14699 0.08030 0.13235 -0.00761 -0.18168 7 1PY 0.02453 0.01643 0.00828 -0.12768 -0.00450 8 1PZ -0.09249 -0.06788 -0.16766 -0.00995 -0.19177 9 3 C 1S -0.02373 0.07928 0.05789 0.34799 -0.07232 10 1PX -0.14701 0.08030 -0.13237 -0.00758 0.18171 11 1PY -0.02464 -0.01649 0.00842 0.12766 -0.00433 12 1PZ -0.09247 -0.06794 0.16761 -0.00993 0.19179 13 4 C 1S 0.43801 -0.16348 0.06954 -0.11533 -0.31706 14 1PX -0.04538 0.09084 -0.00620 0.15244 0.00229 15 1PY -0.14773 0.06989 0.05106 0.16636 -0.22811 16 1PZ -0.03040 0.00193 0.03042 0.08153 0.01681 17 5 C 1S -0.17402 0.18953 0.32460 -0.15592 -0.07224 18 1PX -0.02780 -0.16212 0.03755 -0.10696 -0.06240 19 1PY -0.00617 0.13136 -0.16953 -0.18618 0.03769 20 1PZ -0.01788 -0.05451 -0.05088 0.14194 -0.02810 21 6 H 1S -0.06690 0.08227 0.20872 -0.10218 -0.02653 22 7 C 1S -0.17380 0.18965 -0.32454 -0.15596 0.07236 23 1PX -0.02792 -0.16207 -0.03760 -0.10698 0.06241 24 1PY 0.00628 -0.13136 -0.16954 0.18626 0.03760 25 1PZ -0.01788 -0.05454 0.05095 0.14180 0.02802 26 8 H 1S -0.06680 0.08236 -0.20868 -0.10226 0.02661 27 9 H 1S -0.02097 0.02362 0.03251 0.23067 -0.03827 28 10 H 1S -0.02126 0.02360 -0.03254 0.23071 0.03808 29 11 C 1S -0.25332 -0.09784 0.24770 -0.15285 0.28992 30 1PX -0.03822 0.03840 -0.02399 -0.01030 0.03722 31 1PY 0.04247 0.02412 0.13479 0.13135 0.15410 32 1PZ -0.02672 -0.04443 0.00699 -0.17889 0.04863 33 12 H 1S -0.12603 -0.02617 0.12998 -0.09066 0.19235 34 13 H 1S -0.09960 -0.07019 0.15124 -0.09534 0.16070 35 14 C 1S -0.25361 -0.09775 -0.24763 -0.15310 -0.28982 36 1PX -0.03818 0.03843 0.02395 -0.01029 -0.03727 37 1PY -0.04234 -0.02421 0.13483 -0.13145 0.15414 38 1PZ -0.02657 -0.04439 -0.00710 -0.17878 -0.04872 39 15 H 1S -0.12615 -0.02609 -0.12993 -0.09084 -0.19231 40 16 H 1S -0.09974 -0.07014 -0.15120 -0.09547 -0.16065 41 17 O 1S 0.04560 -0.34420 0.09118 0.15497 -0.04725 42 1PX 0.14874 0.10608 0.25720 0.03415 -0.13220 43 1PY -0.06832 -0.14226 -0.05819 0.09972 0.02585 44 1PZ 0.07940 0.09834 0.18232 0.07681 -0.06183 45 18 O 1S 0.04585 -0.34407 -0.09132 0.15498 0.04711 46 1PX 0.14884 0.10612 -0.25725 0.03432 0.13223 47 1PY 0.06843 0.14236 -0.05831 -0.09967 0.02601 48 1PZ 0.07943 0.09838 -0.18213 0.07692 0.06176 49 19 C 1S 0.27578 0.44115 0.00011 -0.02448 0.00006 50 1PX 0.03407 0.10667 -0.00003 0.00043 0.00006 51 1PY -0.00007 -0.00004 0.23126 -0.00006 -0.10934 52 1PZ -0.01580 0.10144 0.00008 0.01011 -0.00004 53 20 H 1S 0.10075 0.24145 0.00010 -0.01316 -0.00002 54 21 H 1S 0.13863 0.23835 0.00004 -0.01208 0.00006 55 22 H 1S 0.18190 -0.09070 -0.04602 -0.07536 0.23267 56 23 H 1S 0.18204 -0.09067 0.04598 -0.07549 -0.23265 11 12 13 14 15 O O O O O Eigenvalues -- -0.66502 -0.64969 -0.63611 -0.61521 -0.56587 1 1 C 1S -0.00676 0.06077 -0.21978 -0.00951 0.00134 2 1PX 0.06232 -0.23673 0.14281 0.13372 0.07826 3 1PY 0.15214 -0.06141 0.15218 0.17725 0.03469 4 1PZ 0.03509 -0.16120 0.04752 -0.02327 0.17293 5 2 C 1S -0.03256 -0.01020 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0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.14961 37 1PY 0.00000 1.00037 38 1PZ 0.00000 0.00000 1.01411 39 15 H 1S 0.00000 0.00000 0.00000 0.85916 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.86613 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.85787 42 1PX 0.00000 1.41752 43 1PY 0.00000 0.00000 1.42864 44 1PZ 0.00000 0.00000 0.00000 1.78280 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.85785 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.41727 47 1PY 0.00000 1.42871 48 1PZ 0.00000 0.00000 1.78294 49 19 C 1S 0.00000 0.00000 0.00000 1.11959 50 1PX 0.00000 0.00000 0.00000 0.00000 0.97722 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.68493 52 1PZ 0.00000 0.98874 53 20 H 1S 0.00000 0.00000 0.88861 54 21 H 1S 0.00000 0.00000 0.00000 0.86782 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85345 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.85345 Gross orbital populations: 1 1 1 C 1S 1.11999 2 1PX 1.02950 3 1PY 1.01274 4 1PZ 1.01029 5 2 C 1S 1.09984 6 1PX 0.96243 7 1PY 1.07547 8 1PZ 0.98440 9 3 C 1S 1.09983 10 1PX 0.96240 11 1PY 1.07544 12 1PZ 0.98442 13 4 C 1S 1.11999 14 1PX 1.02953 15 1PY 1.01267 16 1PZ 1.01034 17 5 C 1S 1.12718 18 1PX 0.80605 19 1PY 0.96576 20 1PZ 0.99841 21 6 H 1S 0.86220 22 7 C 1S 1.12719 23 1PX 0.80615 24 1PY 0.96565 25 1PZ 0.99838 26 8 H 1S 0.86223 27 9 H 1S 0.86012 28 10 H 1S 0.86012 29 11 C 1S 1.09258 30 1PX 1.14962 31 1PY 1.00043 32 1PZ 1.01402 33 12 H 1S 0.85913 34 13 H 1S 0.86613 35 14 C 1S 1.09258 36 1PX 1.14961 37 1PY 1.00037 38 1PZ 1.01411 39 15 H 1S 0.85916 40 16 H 1S 0.86613 41 17 O 1S 1.85787 42 1PX 1.41752 43 1PY 1.42864 44 1PZ 1.78280 45 18 O 1S 1.85785 46 1PX 1.41727 47 1PY 1.42871 48 1PZ 1.78294 49 19 C 1S 1.11959 50 1PX 0.97722 51 1PY 0.68493 52 1PZ 0.98874 53 20 H 1S 0.88861 54 21 H 1S 0.86782 55 22 H 1S 0.85345 56 23 H 1S 0.85345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172511 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122129 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122098 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172531 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.897399 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862196 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.897367 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862227 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860118 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860116 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256651 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859130 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866135 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.256668 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859163 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.866128 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.486838 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.486766 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.770488 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.888613 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867820 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.853455 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.853453 Mulliken charges: 1 1 C -0.172511 2 C -0.122129 3 C -0.122098 4 C -0.172531 5 C 0.102601 6 H 0.137804 7 C 0.102633 8 H 0.137773 9 H 0.139882 10 H 0.139884 11 C -0.256651 12 H 0.140870 13 H 0.133865 14 C -0.256668 15 H 0.140837 16 H 0.133872 17 O -0.486838 18 O -0.486766 19 C 0.229512 20 H 0.111387 21 H 0.132180 22 H 0.146545 23 H 0.146547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025966 2 C 0.017755 3 C 0.017785 4 C -0.025984 5 C 0.240405 7 C 0.240407 11 C 0.018084 14 C 0.018040 17 O -0.486838 18 O -0.486766 19 C 0.473079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6033 Y= -0.0004 Z= 0.4181 Tot= 1.6569 N-N= 3.891730788323D+02 E-N=-7.018994530652D+02 KE=-3.769892109807D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162260 -1.094322 2 O -1.105342 -1.059328 3 O -1.046868 -0.881938 4 O -0.970649 -0.983704 5 O -0.959396 -0.976155 6 O -0.949875 -0.960466 7 O -0.859107 -0.813323 8 O -0.807095 -0.777657 9 O -0.773777 -0.781764 10 O -0.761326 -0.785850 11 O -0.665018 -0.657110 12 O -0.649686 -0.635185 13 O -0.636109 -0.623963 14 O -0.615208 -0.556245 15 O -0.565871 -0.554730 16 O -0.562386 -0.550301 17 O -0.556109 -0.522088 18 O -0.518232 -0.488691 19 O -0.518007 -0.521195 20 O -0.502811 -0.525093 21 O -0.492137 -0.458979 22 O -0.487813 -0.515547 23 O -0.470398 -0.350236 24 O -0.469493 -0.462484 25 O -0.436450 -0.439604 26 O -0.414177 -0.436407 27 O -0.413803 -0.433883 28 O -0.381330 -0.379844 29 O -0.380597 -0.322397 30 O -0.356233 -0.300971 31 V 0.028526 -0.286035 32 V 0.059977 -0.202100 33 V 0.080328 -0.165541 34 V 0.111046 -0.172514 35 V 0.121965 -0.226921 36 V 0.125414 -0.213440 37 V 0.134069 -0.204820 38 V 0.139374 -0.229832 39 V 0.144754 -0.210342 40 V 0.146740 -0.196994 41 V 0.154353 -0.242797 42 V 0.165575 -0.116681 43 V 0.174533 -0.234509 44 V 0.186152 -0.276597 45 V 0.192468 -0.271166 46 V 0.196051 -0.249968 47 V 0.202037 -0.273094 48 V 0.202877 -0.250458 49 V 0.205083 -0.251775 50 V 0.209081 -0.272245 51 V 0.221515 -0.255633 52 V 0.222223 -0.252633 53 V 0.223389 -0.246614 54 V 0.224590 -0.216170 55 V 0.233817 -0.269814 56 V 0.234265 -0.279180 Total kinetic energy from orbitals=-3.769892109807D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C9H12O2|JJR115|21-Feb-201 8|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||exo product pm6 opt ex 2 jjr 115||0,1|C,-3.9518456167,-0.140 4716073,0.0492747758|C,-2.442889829,-0.2757575515,-0.0415954766|C,-3.3 131363229,2.1792270303,-0.0506744131|C,-4.4002099082,1.1243668015,0.04 44757396|C,-2.0369308859,0.4188191173,-1.3710002063|H,-2.3444145782,-0 .1732754476,-2.254227852|C,-2.5569972441,1.8868174622,-1.3762517637|H, -3.1660569981,2.147775058,-2.26286306|H,-3.7089952425,3.2131751157,-0. 050785022|H,-2.0991099141,-1.3281396059,-0.0340349298|C,-2.351420797,1 .9619739055,1.1462465398|H,-1.5129810658,2.6778082768,1.0747437098|H,- 2.8784100575,2.1893094218,2.0888966197|C,-1.8354496276,0.5065470007,1. 1515679708|H,-0.7331941345,0.4782002523,1.0828108525|H,-2.1037049625,0 .0042170163,2.0969307656|O,-1.3762736503,2.7067919515,-1.5112787913|O, -0.603225428,0.5242018037,-1.5044390253|C,-0.2040957404,1.8943532083,- 1.3225821536|H,0.1793830515,2.0335341119,-0.3020091989|H,0.4993141134, 2.140919357,-2.1307336713|H,-4.5557482406,-1.0304070245,0.1247536315|H ,-5.4299528011,1.4357590159,0.1154898886||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-0.1136715|RMSD=9.631e-009|RMSF=2.693e-005|Dipole=-0.4302106 ,-0.1509549,0.4659111|PG=C01 [X(C9H12O2)]||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 16:01:59 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product pm6 opt ex 2 jjr 115.chk" -------------------------------- exo product pm6 opt ex 2 jjr 115 -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.9518456167,-0.1404716073,0.0492747758 C,0,-2.442889829,-0.2757575515,-0.0415954766 C,0,-3.3131363229,2.1792270303,-0.0506744131 C,0,-4.4002099082,1.1243668015,0.0444757396 C,0,-2.0369308859,0.4188191173,-1.3710002063 H,0,-2.3444145782,-0.1732754476,-2.254227852 C,0,-2.5569972441,1.8868174622,-1.3762517637 H,0,-3.1660569981,2.147775058,-2.26286306 H,0,-3.7089952425,3.2131751157,-0.050785022 H,0,-2.0991099141,-1.3281396059,-0.0340349298 C,0,-2.351420797,1.9619739055,1.1462465398 H,0,-1.5129810658,2.6778082768,1.0747437098 H,0,-2.8784100575,2.1893094218,2.0888966197 C,0,-1.8354496276,0.5065470007,1.1515679708 H,0,-0.7331941345,0.4782002523,1.0828108525 H,0,-2.1037049625,0.0042170163,2.0969307656 O,0,-1.3762736503,2.7067919515,-1.5112787913 O,0,-0.603225428,0.5242018037,-1.5044390253 C,0,-0.2040957404,1.8943532083,-1.3225821536 H,0,0.1793830515,2.0335341119,-0.3020091989 H,0,0.4993141134,2.140919357,-2.1307336713 H,0,-4.5557482406,-1.0304070245,0.1247536315 H,0,-5.4299528011,1.4357590159,0.1154898886 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.342 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0781 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5539 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.1071 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5507 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5177 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.5538 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5507 calculate D2E/DX2 analytically ! ! R11 R(4,23) 1.0781 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.1069 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.5574 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.4438 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.1069 calculate D2E/DX2 analytically ! ! R16 R(7,17) 1.4438 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1048 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1036 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5442 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.1048 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.1036 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4386 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4386 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0991 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0994 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.5809 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 119.1771 calculate D2E/DX2 analytically ! ! A3 A(4,1,22) 126.2352 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 105.7311 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 113.1436 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 107.3628 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 110.4633 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 109.2957 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 110.6495 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 105.7378 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 113.1406 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 107.3639 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 110.4662 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 109.2874 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 110.6501 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.5821 calculate D2E/DX2 analytically ! ! A17 A(1,4,23) 126.2353 calculate D2E/DX2 analytically ! ! A18 A(3,4,23) 119.1756 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 111.7763 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 109.6928 calculate D2E/DX2 analytically ! ! A21 A(2,5,18) 111.7857 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 114.1266 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 103.9546 calculate D2E/DX2 analytically ! ! A24 A(7,5,18) 105.2181 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 109.6945 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 111.7902 calculate D2E/DX2 analytically ! ! A27 A(3,7,17) 111.7683 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 114.1219 calculate D2E/DX2 analytically ! ! A29 A(5,7,17) 105.2212 calculate D2E/DX2 analytically ! ! A30 A(8,7,17) 103.9561 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 109.2649 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 109.5282 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 109.9945 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 106.5113 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.937 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 110.5337 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 109.9957 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 109.2689 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 109.5275 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.9374 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 110.5321 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 106.5079 calculate D2E/DX2 analytically ! ! A43 A(7,17,19) 109.4704 calculate D2E/DX2 analytically ! ! A44 A(5,18,19) 109.4715 calculate D2E/DX2 analytically ! ! A45 A(17,19,18) 107.1704 calculate D2E/DX2 analytically ! ! A46 A(17,19,20) 109.546 calculate D2E/DX2 analytically ! ! A47 A(17,19,21) 107.3519 calculate D2E/DX2 analytically ! ! A48 A(18,19,20) 109.5592 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 107.3483 calculate D2E/DX2 analytically ! ! A50 A(20,19,21) 115.5269 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -59.0735 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 179.9025 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 57.5267 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,5) 121.813 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,10) 0.7889 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,14) -121.5869 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0098 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,23) -179.0342 calculate D2E/DX2 analytically ! ! D9 D(22,1,4,3) 179.0306 calculate D2E/DX2 analytically ! ! D10 D(22,1,4,23) 0.0062 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -71.6563 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 55.9685 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,18) 172.2827 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) 51.0914 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 178.7163 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,18) -64.9695 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 173.0598 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -59.3154 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,18) 56.9989 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -54.7174 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -176.7262 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 66.9551 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 59.5152 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -62.4935 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -178.8123 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) -178.6286 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 59.3627 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -56.9561 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 59.081 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,23) -121.8202 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -179.8887 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,23) -0.7899 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -57.5135 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,23) 121.5854 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -55.9375 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 71.6932 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,17) -172.2462 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -178.6874 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) -51.0567 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,17) 65.0039 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 59.3471 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -173.0222 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,17) -56.9616 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 176.7261 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -66.9529 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 54.7214 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 62.4893 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 178.8102 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -59.5155 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -59.3655 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 56.9555 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) 178.6298 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) -0.0223 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) -126.341 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,17) 120.3495 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) 126.2799 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) -0.0388 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,17) -113.3483 calculate D2E/DX2 analytically ! ! D59 D(18,5,7,3) -120.4121 calculate D2E/DX2 analytically ! ! D60 D(18,5,7,8) 113.2693 calculate D2E/DX2 analytically ! ! D61 D(18,5,7,17) -0.0403 calculate D2E/DX2 analytically ! ! D62 D(2,5,18,19) -107.7111 calculate D2E/DX2 analytically ! ! D63 D(6,5,18,19) 131.5596 calculate D2E/DX2 analytically ! ! D64 D(7,5,18,19) 11.2889 calculate D2E/DX2 analytically ! ! D65 D(3,7,17,19) 107.7726 calculate D2E/DX2 analytically ! ! D66 D(5,7,17,19) -11.2221 calculate D2E/DX2 analytically ! ! D67 D(8,7,17,19) -131.4897 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) -0.0048 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 121.0077 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -121.0768 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -121.0112 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) 0.0013 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 117.9169 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 121.0682 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -117.9192 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) -0.0037 calculate D2E/DX2 analytically ! ! D77 D(7,17,19,18) 18.4835 calculate D2E/DX2 analytically ! ! D78 D(7,17,19,20) -100.3013 calculate D2E/DX2 analytically ! ! D79 D(7,17,19,21) 133.5402 calculate D2E/DX2 analytically ! ! D80 D(5,18,19,17) -18.5121 calculate D2E/DX2 analytically ! ! D81 D(5,18,19,20) 100.2643 calculate D2E/DX2 analytically ! ! D82 D(5,18,19,21) -133.5711 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 -3.951846 -0.140472 0.049275 2 6 0 -2.442890 -0.275758 -0.041595 3 6 0 -3.313136 2.179227 -0.050674 4 6 0 -4.400210 1.124367 0.044476 5 6 0 -2.036931 0.418819 -1.371000 6 1 0 -2.344415 -0.173275 -2.254228 7 6 0 -2.556997 1.886817 -1.376252 8 1 0 -3.166057 2.147775 -2.262863 9 1 0 -3.708995 3.213175 -0.050785 10 1 0 -2.099110 -1.328140 -0.034035 11 6 0 -2.351421 1.961974 1.146247 12 1 0 -1.512981 2.677808 1.074744 13 1 0 -2.878410 2.189309 2.088897 14 6 0 -1.835450 0.506547 1.151568 15 1 0 -0.733194 0.478200 1.082811 16 1 0 -2.103705 0.004217 2.096931 17 8 0 -1.376274 2.706792 -1.511279 18 8 0 -0.603225 0.524202 -1.504439 19 6 0 -0.204096 1.894353 -1.322582 20 1 0 0.179383 2.033534 -0.302009 21 1 0 0.499314 2.140919 -2.130734 22 1 0 -4.555748 -1.030407 0.124754 23 1 0 -5.429953 1.435759 0.115490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517731 0.000000 3 C 2.408099 2.604681 0.000000 4 C 1.341965 2.408082 1.517733 0.000000 5 C 2.448854 1.553884 2.543815 2.843670 0.000000 6 H 2.809099 2.217192 3.365760 3.345775 1.106894 7 C 2.843876 2.543828 1.553836 2.448924 1.557407 8 H 3.346568 3.366082 2.217296 2.809682 2.249363 9 H 3.363917 3.711571 1.107137 2.202265 3.513857 10 H 2.202300 1.107136 3.711571 3.363928 2.200729 11 C 2.860941 2.535109 1.550714 2.472453 2.969303 12 H 3.865533 3.291579 2.180759 3.436673 3.370344 13 H 3.277225 3.287131 2.183312 2.762179 3.976633 14 C 2.472411 1.550685 2.535114 2.861005 2.532122 15 H 3.436665 2.180780 3.291562 3.865576 2.779288 16 H 2.762147 2.183283 3.287187 3.277383 3.493265 17 O 4.144371 3.491882 2.482565 3.750818 2.385575 18 O 3.750876 2.482783 3.492300 4.144445 1.443753 19 C 4.479747 3.370832 3.371207 4.479855 2.353472 20 H 4.681533 3.503849 3.504581 4.681806 2.943144 21 H 5.456190 4.342970 4.343143 5.456212 3.158380 22 H 1.078138 2.249742 3.446246 2.161871 3.268329 23 H 2.161871 3.446231 2.249726 1.078137 3.841408 6 7 8 9 10 6 H 0.000000 7 C 2.249448 0.000000 8 H 2.462204 1.106857 0.000000 9 H 4.264421 2.200724 2.514587 0.000000 10 H 2.514586 3.513852 4.264743 4.818252 0.000000 11 C 4.015291 2.531977 3.510012 2.200318 3.504507 12 H 4.461167 2.779031 3.762076 2.525057 4.197685 13 H 4.972895 3.493145 4.361454 2.513247 4.181698 14 C 3.510078 2.969116 4.015281 3.504520 2.200283 15 H 3.762483 3.370081 4.460923 4.197680 2.525061 16 H 4.361425 3.976513 4.973051 4.181752 2.513207 17 O 3.127948 1.443849 2.020075 2.798402 4.357226 18 O 2.019999 2.385451 3.127188 4.357694 2.798379 19 C 3.118336 2.353526 3.117942 3.954880 3.954225 20 H 3.879526 2.943348 3.879429 4.071136 4.069913 21 H 3.668452 3.158299 3.667758 4.815162 4.814803 22 H 3.359200 3.841643 4.211033 4.330796 2.479704 23 H 4.210119 3.268428 3.359874 2.479627 4.330821 11 12 13 14 15 11 C 0.000000 12 H 1.104768 0.000000 13 H 1.103625 1.769614 0.000000 14 C 1.544190 2.196421 2.190443 0.000000 15 H 2.196421 2.333754 2.922679 1.104762 0.000000 16 H 2.190428 2.922655 2.318375 1.103634 1.769576 17 O 2.927133 2.589796 3.935158 3.484634 3.479867 18 O 3.485615 3.481072 4.567396 2.927979 2.590921 19 C 3.272719 2.841506 4.344783 3.272421 2.841012 20 H 2.916768 2.274782 3.884687 2.916184 2.273673 21 H 4.347104 3.822652 5.405242 4.346930 3.822379 22 H 3.854459 4.889967 4.127699 3.288860 4.219679 23 H 3.288878 4.219659 3.312483 3.854523 4.890007 16 17 18 19 20 16 H 0.000000 17 O 4.566426 0.000000 18 O 3.935948 2.315459 0.000000 19 C 4.344445 1.438633 1.438642 0.000000 20 H 3.884010 2.082229 2.082402 1.099089 0.000000 21 H 5.405030 2.054694 2.054657 1.099404 1.859602 22 H 3.312468 5.172264 4.549012 5.439291 5.656088 23 H 4.127874 4.549090 5.172273 5.439480 5.656526 21 22 23 21 H 0.000000 22 H 6.379513 0.000000 23 H 6.379575 2.616542 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 -2.021134 -0.671601 -0.658770 2 6 0 -0.792823 -1.302389 -0.028797 3 6 0 -0.793193 1.302291 -0.030396 4 6 0 -2.021264 0.670364 -0.659699 5 6 0 0.417848 -0.779064 -0.850359 6 1 0 0.455745 -1.231932 -1.859659 7 6 0 0.417787 0.778343 -0.851012 8 1 0 0.456332 1.230271 -1.860669 9 1 0 -0.818986 2.409066 -0.042111 10 1 0 -0.818219 -2.409185 -0.039155 11 6 0 -0.694029 0.772941 1.423794 12 1 0 0.224372 1.168174 1.893735 13 1 0 -1.541000 1.160241 2.015932 14 6 0 -0.693738 -0.771248 1.424714 15 1 0 0.224793 -1.165580 1.895143 16 1 0 -1.540541 -1.158134 2.017379 17 8 0 1.675281 1.157719 -0.251445 18 8 0 1.675728 -1.157739 -0.251389 19 6 0 2.294614 0.000130 0.336838 20 1 0 2.118535 0.000272 1.421731 21 1 0 3.349783 0.000287 0.028122 22 1 0 -2.801498 -1.309230 -1.041968 23 1 0 -2.801792 1.307312 -1.043695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948562 1.1847890 1.0821229 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.819389431304 -1.269141722570 -1.244894478108 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 C2 Shell 2 SP 6 bf 5 - 8 -1.498217934097 -2.461158386759 -0.054418534401 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 C3 Shell 3 SP 6 bf 9 - 12 -1.498917759292 2.460973508524 -0.057440643524 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 C4 Shell 4 SP 6 bf 13 - 16 -3.819635637049 1.266803781531 -1.246650553334 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 C5 Shell 5 SP 6 bf 17 - 20 0.789617689286 -1.472217052618 -1.606945673300 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 21 - 21 0.861232929570 -2.328014631770 -3.514246857736 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 22 - 25 0.789503003390 1.470854891821 -1.608179916713 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 26 - 26 0.862343274048 2.324875222215 -3.516155352530 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 H9 Shell 9 S 6 bf 27 - 27 -1.547659497244 4.552474740673 -0.079578523178 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 H10 Shell 10 S 6 bf 28 - 28 -1.546209380773 -4.552699836226 -0.073992766416 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 C11 Shell 11 SP 6 bf 29 - 32 -1.311523897518 1.460647177500 2.690581476792 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 H12 Shell 12 S 6 bf 33 - 33 0.424001785625 2.207528172557 3.578640787037 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 H13 Shell 13 S 6 bf 34 - 34 -2.912067973179 2.192536815689 3.809559314409 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 C14 Shell 14 SP 6 bf 35 - 38 -1.310974282235 -1.457448012413 2.692319543927 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 H15 Shell 15 S 6 bf 39 - 39 0.424796284980 -2.202627063898 3.581300495911 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 H16 Shell 16 S 6 bf 40 - 40 -2.911200451416 -2.188555543881 3.812292990271 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 O17 Shell 17 SP 6 bf 41 - 44 3.165821964301 2.187772731308 -0.475161314906 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 O18 Shell 18 SP 6 bf 45 - 48 3.166666191502 -2.187810449050 -0.475055480629 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 C19 Shell 19 SP 6 bf 49 - 52 4.336191116637 0.000244824193 0.636532320748 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 H20 Shell 20 S 6 bf 53 - 53 4.003450061699 0.000513240556 2.686682812232 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 54 - 54 6.330173032566 0.000542533823 0.053142719966 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 H22 Shell 22 S 6 bf 55 - 55 -5.294063818924 -2.474086746111 -1.969034683338 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 H23 Shell 23 S 6 bf 56 - 56 -5.294618700282 2.470460783062 -1.972297824867 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 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 389.1730788323 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\EXO product\exo product pm6 opt ex 2 jjr 115.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=911009. 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) = -0.113671523527 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 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 -- -1.16226 -1.10534 -1.04687 -0.97065 -0.95940 Alpha occ. eigenvalues -- -0.94988 -0.85911 -0.80710 -0.77378 -0.76133 Alpha occ. eigenvalues -- -0.66502 -0.64969 -0.63611 -0.61521 -0.56587 Alpha occ. eigenvalues -- -0.56239 -0.55611 -0.51823 -0.51801 -0.50281 Alpha occ. eigenvalues -- -0.49214 -0.48781 -0.47040 -0.46949 -0.43645 Alpha occ. eigenvalues -- -0.41418 -0.41380 -0.38133 -0.38060 -0.35623 Alpha virt. eigenvalues -- 0.02853 0.05998 0.08033 0.11105 0.12196 Alpha virt. eigenvalues -- 0.12541 0.13407 0.13937 0.14475 0.14674 Alpha virt. eigenvalues -- 0.15435 0.16557 0.17453 0.18615 0.19247 Alpha virt. eigenvalues -- 0.19605 0.20204 0.20288 0.20508 0.20908 Alpha virt. eigenvalues -- 0.22152 0.22222 0.22339 0.22459 0.23382 Alpha virt. eigenvalues -- 0.23427 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16226 -1.10534 -1.04687 -0.97065 -0.95940 1 1 C 1S 0.15828 -0.30177 -0.02474 -0.05152 -0.18372 2 1PX 0.06566 -0.07883 -0.01579 -0.01935 -0.07485 3 1PY 0.03790 -0.07259 0.01989 -0.01553 0.13840 4 1PZ 0.02862 -0.04316 -0.00574 0.04638 -0.03714 5 2 C 1S 0.22569 -0.27840 -0.10797 0.00124 -0.43373 6 1PX 0.03589 0.04888 -0.04211 -0.05367 0.00455 7 1PY 0.07639 -0.08342 0.00673 0.00040 0.02853 8 1PZ -0.00670 0.00099 0.00815 0.16259 0.00348 9 3 C 1S 0.22567 -0.27845 0.10788 0.00054 0.43377 10 1PX 0.03591 0.04882 0.04216 -0.05370 -0.00444 11 1PY -0.07639 0.08343 0.00675 -0.00026 0.02856 12 1PZ -0.00659 0.00090 -0.00810 0.16256 -0.00313 13 4 C 1S 0.15828 -0.30178 0.02455 -0.05180 0.18308 14 1PX 0.06567 -0.07884 0.01575 -0.01948 0.07483 15 1PY -0.03785 0.07251 0.01995 0.01538 0.13869 16 1PZ 0.02868 -0.04327 0.00572 0.04629 0.03709 17 5 C 1S 0.33290 -0.05018 -0.18535 -0.33112 -0.17869 18 1PX 0.05401 0.18253 -0.11155 -0.00980 0.11423 19 1PY 0.06846 -0.00094 0.10302 -0.04511 0.10159 20 1PZ 0.08293 0.00659 -0.06882 0.06386 -0.02701 21 6 H 1S 0.10438 -0.02328 -0.07335 -0.16566 -0.08726 22 7 C 1S 0.33286 -0.05028 0.18528 -0.33141 0.17841 23 1PX 0.05395 0.18244 0.11155 -0.00967 -0.11421 24 1PY -0.06841 0.00090 0.10307 0.04500 0.10168 25 1PZ 0.08299 0.00658 0.06886 0.06373 0.02700 26 8 H 1S 0.10437 -0.02327 0.07330 -0.16579 0.08708 27 9 H 1S 0.06957 -0.08782 0.05266 0.00052 0.20930 28 10 H 1S 0.06959 -0.08779 -0.05269 0.00085 -0.20926 29 11 C 1S 0.17720 -0.22229 0.04498 0.36559 0.20691 30 1PX 0.01158 0.02569 0.00826 -0.00637 -0.00772 31 1PY -0.03040 0.03673 0.02675 -0.07167 0.12055 32 1PZ -0.06256 0.06954 -0.02129 0.04220 -0.07925 33 12 H 1S 0.07564 -0.06730 0.02816 0.16490 0.09429 34 13 H 1S 0.05868 -0.08892 0.01678 0.16825 0.09748 35 14 C 1S 0.17722 -0.22228 -0.04496 0.36596 -0.20600 36 1PX 0.01157 0.02572 -0.00823 -0.00639 0.00772 37 1PY 0.03032 -0.03665 0.02678 0.07151 0.12082 38 1PZ -0.06260 0.06958 0.02128 0.04199 0.07920 39 15 H 1S 0.07565 -0.06728 -0.02811 0.16510 -0.09387 40 16 H 1S 0.05868 -0.08891 -0.01679 0.16842 -0.09708 41 17 O 1S 0.36544 0.34043 0.60509 0.01295 -0.18629 42 1PX -0.08408 0.02080 -0.07584 0.16604 -0.08844 43 1PY -0.16388 -0.13466 -0.08057 -0.05610 0.04191 44 1PZ -0.00320 0.01649 -0.00593 0.13354 -0.03571 45 18 O 1S 0.36556 0.34077 -0.60485 0.01290 0.18630 46 1PX -0.08419 0.02066 0.07598 0.16596 0.08846 47 1PY 0.16386 0.13470 -0.08038 0.05616 0.04191 48 1PZ -0.00318 0.01649 0.00593 0.13346 0.03575 49 19 C 1S 0.26396 0.27549 0.00018 0.31875 0.00002 50 1PX -0.13109 -0.07962 -0.00007 0.02988 0.00004 51 1PY -0.00005 -0.00008 0.25362 0.00004 -0.12548 52 1PZ -0.08699 -0.08814 -0.00005 0.03535 0.00002 53 20 H 1S 0.09617 0.08292 0.00007 0.16530 0.00002 54 21 H 1S 0.07396 0.09710 0.00007 0.14771 0.00001 55 22 H 1S 0.04017 -0.08892 -0.01123 -0.02059 -0.09257 56 23 H 1S 0.04016 -0.08892 0.01116 -0.02072 0.09231 6 7 8 9 10 O O O O O Eigenvalues -- -0.94988 -0.85911 -0.80710 -0.77378 -0.76133 1 1 C 1S 0.43774 -0.16354 -0.06962 -0.11515 0.31711 2 1PX -0.04551 0.09083 0.00622 0.15250 -0.00232 3 1PY 0.14788 -0.06983 0.05101 -0.16634 -0.22801 4 1PZ -0.03067 0.00203 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1PZ 0.07763 -0.00134 -0.11237 0.15056 0.01966 17 5 C 1S -0.00341 -0.02504 -0.00930 -0.01057 -0.01083 18 1PX 0.00795 0.01569 -0.03347 0.02424 0.01597 19 1PY 0.01120 0.01596 -0.05433 -0.04825 0.00833 20 1PZ 0.02479 -0.00244 0.03866 -0.03508 0.02595 21 6 H 1S 0.02350 0.01913 0.01103 -0.03469 0.02325 22 7 C 1S -0.00346 0.02508 0.00929 0.01055 -0.01075 23 1PX 0.00798 -0.01569 0.03348 -0.02424 0.01568 24 1PY -0.01122 0.01597 -0.05437 -0.04824 -0.00799 25 1PZ 0.02480 0.00244 -0.03863 0.03516 0.02580 26 8 H 1S 0.02355 -0.01914 -0.01104 0.03474 0.02302 27 9 H 1S -0.24406 -0.02243 -0.33438 -0.23111 0.06984 28 10 H 1S -0.24401 0.02198 0.33450 0.23103 0.06925 29 11 C 1S -0.00160 -0.01869 -0.03254 0.02504 0.37217 30 1PX 0.05225 0.47350 0.00083 -0.03240 0.02710 31 1PY -0.00942 0.00110 -0.08141 -0.06245 0.22310 32 1PZ -0.00921 -0.04037 0.03047 -0.04869 0.15841 33 12 H 1S -0.03001 -0.34800 0.03848 0.04415 -0.36599 34 13 H 1S 0.04535 0.37622 0.03791 0.00194 -0.32940 35 14 C 1S -0.00160 0.01858 0.03257 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16 1PZ 1.01034 17 5 C 1S 1.12718 18 1PX 0.80605 19 1PY 0.96576 20 1PZ 0.99841 21 6 H 1S 0.86220 22 7 C 1S 1.12719 23 1PX 0.80615 24 1PY 0.96565 25 1PZ 0.99838 26 8 H 1S 0.86223 27 9 H 1S 0.86012 28 10 H 1S 0.86012 29 11 C 1S 1.09258 30 1PX 1.14962 31 1PY 1.00043 32 1PZ 1.01402 33 12 H 1S 0.85913 34 13 H 1S 0.86613 35 14 C 1S 1.09258 36 1PX 1.14961 37 1PY 1.00037 38 1PZ 1.01411 39 15 H 1S 0.85916 40 16 H 1S 0.86613 41 17 O 1S 1.85787 42 1PX 1.41752 43 1PY 1.42864 44 1PZ 1.78280 45 18 O 1S 1.85785 46 1PX 1.41727 47 1PY 1.42871 48 1PZ 1.78294 49 19 C 1S 1.11959 50 1PX 0.97722 51 1PY 0.68493 52 1PZ 0.98874 53 20 H 1S 0.88861 54 21 H 1S 0.86782 55 22 H 1S 0.85345 56 23 H 1S 0.85345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172511 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122129 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122098 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172531 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.897399 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862196 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.897367 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862227 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860118 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860116 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256651 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859130 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866135 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.256668 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859163 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.866128 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.486838 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.486766 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.770488 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.888613 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867820 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.853455 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.853453 Mulliken charges: 1 1 C -0.172511 2 C -0.122129 3 C -0.122098 4 C -0.172531 5 C 0.102601 6 H 0.137804 7 C 0.102633 8 H 0.137773 9 H 0.139882 10 H 0.139884 11 C -0.256651 12 H 0.140870 13 H 0.133865 14 C -0.256668 15 H 0.140837 16 H 0.133872 17 O -0.486838 18 O -0.486766 19 C 0.229512 20 H 0.111387 21 H 0.132180 22 H 0.146545 23 H 0.146547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025966 2 C 0.017755 3 C 0.017785 4 C -0.025984 5 C 0.240405 7 C 0.240407 11 C 0.018084 14 C 0.018040 17 O -0.486838 18 O -0.486766 19 C 0.473079 APT charges: 1 1 C -0.194436 2 C -0.125177 3 C -0.125118 4 C -0.194468 5 C 0.263420 6 H 0.093423 7 C 0.263351 8 H 0.093376 9 H 0.124156 10 H 0.124152 11 C -0.254583 12 H 0.132298 13 H 0.127445 14 C -0.254606 15 H 0.132254 16 H 0.127455 17 O -0.647378 18 O -0.647382 19 C 0.477972 20 H 0.041626 21 H 0.104512 22 H 0.168837 23 H 0.168841 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025599 2 C -0.001024 3 C -0.000963 4 C -0.025627 5 C 0.356844 7 C 0.356727 11 C 0.005161 14 C 0.005102 17 O -0.647378 18 O -0.647382 19 C 0.624110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6033 Y= -0.0004 Z= 0.4181 Tot= 1.6569 N-N= 3.891730788323D+02 E-N=-7.018994530744D+02 KE=-3.769892110088D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162260 -1.094322 2 O -1.105342 -1.059328 3 O -1.046868 -0.881938 4 O -0.970649 -0.983704 5 O -0.959396 -0.976155 6 O -0.949875 -0.960466 7 O -0.859107 -0.813323 8 O -0.807095 -0.777657 9 O -0.773777 -0.781764 10 O -0.761326 -0.785850 11 O -0.665018 -0.657110 12 O -0.649686 -0.635185 13 O -0.636109 -0.623963 14 O -0.615208 -0.556245 15 O -0.565871 -0.554730 16 O -0.562386 -0.550301 17 O -0.556109 -0.522088 18 O -0.518232 -0.488691 19 O -0.518007 -0.521195 20 O -0.502811 -0.525093 21 O -0.492137 -0.458979 22 O -0.487813 -0.515547 23 O -0.470398 -0.350236 24 O -0.469493 -0.462484 25 O -0.436450 -0.439604 26 O -0.414177 -0.436407 27 O -0.413803 -0.433883 28 O -0.381330 -0.379844 29 O -0.380597 -0.322397 30 O -0.356233 -0.300971 31 V 0.028526 -0.286035 32 V 0.059977 -0.202100 33 V 0.080328 -0.165541 34 V 0.111046 -0.172514 35 V 0.121965 -0.226921 36 V 0.125414 -0.213440 37 V 0.134069 -0.204820 38 V 0.139374 -0.229832 39 V 0.144754 -0.210342 40 V 0.146740 -0.196994 41 V 0.154353 -0.242797 42 V 0.165575 -0.116681 43 V 0.174533 -0.234509 44 V 0.186152 -0.276597 45 V 0.192468 -0.271166 46 V 0.196051 -0.249968 47 V 0.202037 -0.273094 48 V 0.202877 -0.250458 49 V 0.205083 -0.251775 50 V 0.209081 -0.272245 51 V 0.221515 -0.255633 52 V 0.222223 -0.252633 53 V 0.223389 -0.246614 54 V 0.224590 -0.216170 55 V 0.233817 -0.269814 56 V 0.234265 -0.279180 Total kinetic energy from orbitals=-3.769892110088D+01 Exact polarizability: 71.194 0.001 75.883 6.263 -0.011 53.331 Approx polarizability: 51.223 0.002 61.833 7.415 -0.010 38.406 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 --- -2.9716 -0.1712 -0.0026 0.0663 1.8909 2.6548 Low frequencies --- 104.0612 156.3680 226.3795 Diagonal vibrational polarizability: 13.9500757 5.5532652 18.7805846 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 -- 104.0611 156.3679 226.3795 Red. masses -- 5.0759 2.3785 4.3508 Frc consts -- 0.0324 0.0343 0.1314 IR Inten -- 0.1658 15.2065 7.5095 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.06 0.00 0.00 -0.04 -0.08 0.00 0.05 2 6 0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 -0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 -0.02 -0.07 -0.06 0.00 0.00 -0.04 -0.08 0.00 0.05 5 6 -0.02 0.03 -0.05 0.00 0.00 0.04 0.00 0.00 -0.08 6 1 -0.19 0.09 -0.08 0.02 0.01 0.04 0.14 -0.02 -0.06 7 6 0.02 0.03 0.05 0.00 0.00 0.04 0.00 0.00 -0.08 8 1 0.19 0.09 0.08 0.02 -0.01 0.04 0.14 0.02 -0.06 9 1 -0.12 0.03 -0.17 -0.02 0.00 0.00 -0.02 0.00 -0.12 10 1 0.12 0.03 0.17 -0.02 0.00 0.00 -0.02 0.00 -0.12 11 6 -0.08 0.14 -0.04 -0.05 0.00 0.00 0.21 0.00 -0.12 12 1 -0.13 0.26 -0.03 -0.05 -0.01 0.01 0.29 0.01 -0.27 13 1 -0.14 0.10 -0.10 -0.05 0.00 -0.01 0.31 0.00 0.02 14 6 0.08 0.14 0.04 -0.05 0.00 0.00 0.21 0.00 -0.12 15 1 0.13 0.26 0.03 -0.05 0.01 0.01 0.30 0.00 -0.28 16 1 0.14 0.10 0.10 -0.06 0.00 -0.01 0.32 -0.01 0.03 17 8 -0.06 -0.04 0.29 -0.03 0.03 0.10 -0.12 0.02 0.18 18 8 0.06 -0.04 -0.29 -0.03 -0.03 0.10 -0.12 -0.02 0.18 19 6 0.00 -0.16 0.00 0.20 0.00 -0.21 -0.05 0.00 0.07 20 1 0.00 -0.42 0.00 0.65 0.00 -0.13 0.11 0.00 0.10 21 1 0.00 -0.05 0.00 0.07 0.00 -0.64 -0.08 0.00 -0.06 22 1 0.04 -0.14 0.12 0.01 0.00 -0.07 -0.14 0.00 0.17 23 1 -0.04 -0.14 -0.12 0.01 0.00 -0.07 -0.14 0.00 0.17 4 5 6 A A A Frequencies -- 230.6759 332.7046 349.4030 Red. masses -- 1.8277 4.4801 2.8145 Frc consts -- 0.0573 0.2922 0.2024 IR Inten -- 0.2273 0.6258 2.4489 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 -0.03 0.17 0.01 -0.10 0.00 0.16 2 6 0.00 -0.01 0.01 -0.08 -0.02 0.02 0.03 0.00 -0.09 3 6 0.00 -0.01 -0.01 0.08 -0.02 -0.02 0.03 0.00 -0.09 4 6 -0.01 -0.03 0.02 0.03 0.17 -0.01 -0.10 0.00 0.16 5 6 0.00 0.00 0.01 0.04 -0.20 0.06 0.08 0.01 -0.02 6 1 -0.02 -0.02 0.01 0.03 -0.33 0.12 0.12 0.00 -0.02 7 6 0.00 0.00 -0.01 -0.04 -0.20 -0.06 0.08 -0.01 -0.02 8 1 0.02 -0.01 -0.02 -0.03 -0.33 -0.12 0.12 0.00 -0.02 9 1 -0.03 -0.01 -0.03 0.31 -0.01 0.00 0.06 0.00 -0.14 10 1 0.03 -0.01 0.03 -0.31 -0.01 0.00 0.06 0.00 -0.14 11 6 0.17 0.01 -0.02 -0.02 -0.05 -0.01 -0.12 0.00 -0.07 12 1 0.37 -0.18 -0.24 -0.09 -0.01 0.08 -0.18 0.00 0.05 13 1 0.40 0.22 0.16 -0.10 -0.07 -0.11 -0.20 0.00 -0.19 14 6 -0.17 0.01 0.02 0.02 -0.05 0.01 -0.12 0.00 -0.07 15 1 -0.36 -0.18 0.23 0.09 -0.01 -0.08 -0.18 0.00 0.05 16 1 -0.39 0.22 -0.16 0.10 -0.07 0.11 -0.20 0.00 -0.19 17 8 -0.04 0.02 0.05 -0.20 0.03 0.09 0.08 -0.01 0.01 18 8 0.04 0.02 -0.05 0.20 0.03 -0.09 0.08 0.01 0.01 19 6 0.00 0.02 0.00 0.00 0.11 0.00 0.08 0.00 0.02 20 1 0.00 -0.03 0.00 0.00 0.02 0.00 0.06 0.00 0.02 21 1 0.00 0.06 0.00 0.00 0.30 0.00 0.09 0.00 0.04 22 1 0.03 -0.04 -0.05 -0.08 0.22 0.02 -0.25 0.00 0.45 23 1 -0.03 -0.04 0.05 0.08 0.22 -0.02 -0.25 0.00 0.45 7 8 9 A A A Frequencies -- 371.6442 457.1607 534.4128 Red. masses -- 3.3989 4.1082 3.2037 Frc consts -- 0.2766 0.5059 0.5391 IR Inten -- 0.6505 2.3348 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.20 0.17 0.00 0.09 0.02 0.07 0.15 2 6 -0.07 -0.03 0.06 0.17 -0.03 0.01 0.14 0.06 -0.06 3 6 0.07 -0.03 -0.06 0.17 0.03 0.01 -0.14 0.06 0.06 4 6 0.12 -0.01 -0.20 0.17 0.00 0.08 -0.02 0.07 -0.15 5 6 -0.08 0.06 0.03 0.00 0.00 -0.16 0.12 0.01 -0.05 6 1 -0.14 0.05 0.03 0.00 -0.03 -0.14 0.21 0.07 -0.07 7 6 0.08 0.06 -0.03 0.00 0.00 -0.16 -0.12 0.01 0.05 8 1 0.14 0.05 -0.03 0.00 0.03 -0.14 -0.21 0.07 0.07 9 1 0.02 -0.03 0.05 0.25 0.03 0.04 -0.14 0.06 0.11 10 1 -0.02 -0.03 -0.05 0.25 -0.03 0.04 0.14 0.06 -0.11 11 6 0.02 -0.13 -0.06 -0.07 0.00 0.03 0.00 0.00 0.03 12 1 0.02 -0.14 -0.05 -0.21 0.02 0.28 0.11 -0.05 -0.13 13 1 0.02 -0.09 -0.10 -0.25 -0.03 -0.19 0.13 -0.01 0.22 14 6 -0.02 -0.13 0.06 -0.07 0.00 0.03 0.00 0.00 -0.03 15 1 -0.02 -0.14 0.05 -0.21 -0.02 0.28 -0.11 -0.05 0.13 16 1 -0.02 -0.09 0.10 -0.25 0.02 -0.19 -0.13 -0.01 -0.22 17 8 0.05 0.08 0.04 -0.15 0.04 0.04 -0.08 -0.10 -0.05 18 8 -0.05 0.08 -0.04 -0.15 -0.04 0.04 0.08 -0.10 0.05 19 6 0.00 0.03 0.00 -0.13 0.00 -0.06 0.00 -0.04 0.00 20 1 0.00 0.02 0.00 -0.04 0.00 -0.05 0.00 -0.01 0.00 21 1 0.00 -0.03 0.00 -0.16 0.00 -0.16 0.00 0.09 0.00 22 1 -0.29 0.02 0.49 0.13 0.02 0.13 -0.07 -0.01 0.46 23 1 0.29 0.02 -0.49 0.13 -0.02 0.13 0.07 -0.01 -0.46 10 11 12 A A A Frequencies -- 570.4627 622.2530 691.0812 Red. masses -- 4.4288 6.3787 7.2643 Frc consts -- 0.8492 1.4552 2.0441 IR Inten -- 0.1536 3.0327 0.0221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.12 0.02 -0.16 0.01 -0.08 -0.04 0.00 -0.02 2 6 -0.09 -0.05 -0.15 0.02 0.35 0.02 0.00 0.04 -0.02 3 6 0.09 -0.05 0.15 0.02 -0.35 0.02 0.00 -0.04 -0.02 4 6 0.18 -0.12 -0.02 -0.16 -0.01 -0.08 -0.04 0.00 -0.02 5 6 0.00 -0.07 -0.09 0.10 0.04 -0.19 0.13 -0.07 0.12 6 1 0.11 -0.02 -0.10 0.09 -0.20 -0.07 -0.06 0.17 0.00 7 6 0.00 -0.07 0.09 0.10 -0.04 -0.19 0.13 0.07 0.12 8 1 -0.11 -0.02 0.10 0.09 0.20 -0.07 -0.06 -0.17 0.00 9 1 0.04 -0.05 0.00 0.08 -0.33 0.06 -0.06 -0.04 -0.03 10 1 -0.04 -0.05 0.00 0.08 0.33 0.06 -0.06 0.04 -0.03 11 6 0.03 0.17 0.18 0.01 -0.04 0.20 0.01 0.00 0.00 12 1 -0.01 0.11 0.28 -0.03 0.09 0.16 0.02 0.01 -0.03 13 1 0.01 0.14 0.17 -0.03 0.07 0.07 0.03 0.01 0.02 14 6 -0.03 0.17 -0.18 0.01 0.04 0.20 0.01 0.00 0.00 15 1 0.01 0.11 -0.28 -0.03 -0.09 0.16 0.02 -0.01 -0.03 16 1 -0.01 0.14 -0.17 -0.03 -0.07 0.07 0.03 -0.01 0.02 17 8 -0.01 0.03 0.01 0.00 0.00 0.02 0.05 0.38 0.02 18 8 0.01 0.03 -0.01 0.00 0.00 0.02 0.05 -0.38 0.02 19 6 0.00 0.06 0.00 0.02 0.00 0.02 -0.23 0.00 -0.20 20 1 0.00 0.04 0.00 0.04 0.00 0.02 -0.57 0.00 -0.24 21 1 0.00 0.06 0.00 0.02 0.00 0.01 -0.18 0.00 0.04 22 1 -0.37 0.00 0.21 0.01 -0.17 -0.09 -0.07 -0.03 0.10 23 1 0.37 0.00 -0.21 0.01 0.17 -0.09 -0.07 0.03 0.10 13 14 15 A A A Frequencies -- 748.8657 793.6598 826.7606 Red. masses -- 5.6986 1.2884 1.5253 Frc consts -- 1.8829 0.4781 0.6143 IR Inten -- 0.9722 19.0813 58.6102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.11 -0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 2 6 -0.09 0.11 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 3 6 0.09 0.11 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 4 6 0.14 -0.11 0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 5 6 0.04 0.21 0.20 -0.01 0.00 0.03 0.03 -0.02 -0.06 6 1 0.05 0.18 0.21 -0.02 0.04 0.02 0.05 -0.08 -0.02 7 6 -0.04 0.21 -0.20 -0.01 0.00 0.03 0.03 0.02 -0.06 8 1 -0.05 0.18 -0.21 -0.02 -0.04 0.02 0.05 0.08 -0.02 9 1 -0.12 0.10 0.12 -0.04 0.00 -0.01 0.00 0.03 -0.01 10 1 0.12 0.10 -0.12 -0.04 0.00 -0.01 0.00 -0.03 -0.01 11 6 0.04 -0.02 -0.01 0.09 0.00 -0.02 -0.03 0.01 -0.03 12 1 -0.08 -0.05 0.20 -0.22 0.28 0.28 0.04 -0.09 -0.07 13 1 -0.12 -0.05 -0.19 -0.26 -0.30 -0.28 0.04 0.05 0.05 14 6 -0.04 -0.02 0.01 0.09 0.00 -0.02 -0.03 -0.01 -0.03 15 1 0.08 -0.05 -0.20 -0.22 -0.28 0.28 0.04 0.09 -0.07 16 1 0.12 -0.05 0.19 -0.26 0.30 -0.28 0.04 -0.05 0.05 17 8 -0.17 -0.13 -0.04 0.00 0.00 0.00 0.02 0.03 0.01 18 8 0.17 -0.13 0.04 0.00 0.00 0.00 0.02 -0.03 0.01 19 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 21 1 0.00 0.29 0.00 0.00 0.00 -0.02 0.02 0.00 0.04 22 1 -0.18 -0.02 -0.11 0.07 -0.02 -0.18 0.29 0.02 -0.60 23 1 0.18 -0.02 0.11 0.07 0.02 -0.18 0.29 -0.02 -0.60 16 17 18 A A A Frequencies -- 894.9344 907.2303 924.2539 Red. masses -- 3.4110 2.5140 2.9686 Frc consts -- 1.6096 1.2191 1.4941 IR Inten -- 22.4748 19.2060 13.4345 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 0.03 -0.01 0.00 0.04 -0.06 -0.08 -0.03 2 6 0.03 -0.06 -0.02 0.09 0.11 -0.02 0.03 0.25 0.00 3 6 -0.03 -0.06 0.02 0.09 -0.11 -0.02 -0.03 0.25 0.00 4 6 -0.11 0.03 -0.03 -0.01 0.00 0.04 0.06 -0.08 0.03 5 6 -0.04 0.03 0.22 -0.01 0.12 0.14 0.00 -0.09 0.00 6 1 -0.10 -0.23 0.29 -0.13 0.33 0.01 -0.04 -0.41 0.13 7 6 0.04 0.03 -0.22 -0.01 -0.12 0.14 0.00 -0.09 0.00 8 1 0.10 -0.23 -0.29 -0.13 -0.33 0.01 0.04 -0.41 -0.13 9 1 -0.01 -0.07 0.07 0.32 -0.09 -0.18 -0.03 0.21 -0.06 10 1 0.01 -0.07 -0.07 0.32 0.09 -0.18 0.03 0.21 0.06 11 6 0.00 0.03 0.18 -0.02 -0.01 -0.07 -0.03 -0.05 0.02 12 1 -0.01 -0.01 0.20 0.07 -0.15 -0.09 0.04 -0.17 -0.03 13 1 0.02 -0.06 0.25 0.06 0.17 -0.08 0.03 -0.20 0.18 14 6 0.00 0.03 -0.18 -0.02 0.01 -0.07 0.03 -0.05 -0.02 15 1 0.01 -0.01 -0.20 0.07 0.15 -0.09 -0.04 -0.17 0.03 16 1 -0.02 -0.06 -0.25 0.06 -0.17 -0.08 -0.03 -0.20 -0.18 17 8 0.02 0.05 0.02 -0.05 -0.02 -0.03 0.04 0.04 0.02 18 8 -0.02 0.05 -0.02 -0.05 0.02 -0.03 -0.04 0.04 -0.02 19 6 0.00 -0.10 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 21 1 0.00 -0.31 0.00 -0.05 0.00 -0.07 0.00 -0.24 0.00 22 1 0.09 -0.09 0.26 0.20 -0.12 -0.17 0.02 -0.20 0.04 23 1 -0.09 -0.09 -0.26 0.20 0.12 -0.17 -0.02 -0.20 -0.04 19 20 21 A A A Frequencies -- 955.4343 965.2176 969.2077 Red. masses -- 1.5817 1.8182 2.3830 Frc consts -- 0.8507 0.9980 1.3189 IR Inten -- 0.1903 0.6690 8.4608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.10 0.04 -0.01 0.11 -0.02 0.00 -0.01 2 6 0.01 -0.02 0.00 -0.03 0.04 0.02 -0.01 -0.08 -0.09 3 6 -0.01 -0.02 0.00 0.03 0.04 -0.02 -0.01 0.08 -0.09 4 6 0.09 0.01 -0.10 -0.04 -0.01 -0.11 -0.02 0.00 -0.01 5 6 -0.02 0.01 0.02 -0.01 -0.01 -0.03 0.01 0.07 -0.01 6 1 -0.01 -0.01 0.03 -0.11 0.02 -0.04 0.10 0.29 -0.12 7 6 0.02 0.01 -0.02 0.01 -0.01 0.03 0.01 -0.07 -0.01 8 1 0.01 -0.01 -0.03 0.11 0.02 0.04 0.10 -0.29 -0.12 9 1 0.00 -0.02 0.02 0.00 0.03 -0.03 0.08 0.07 -0.46 10 1 0.00 -0.02 -0.02 0.00 0.03 0.03 0.08 -0.07 -0.46 11 6 -0.08 0.01 0.03 0.10 0.00 0.06 0.01 0.14 0.15 12 1 0.07 0.02 -0.23 -0.07 -0.11 0.40 0.00 0.17 0.09 13 1 0.11 -0.01 0.27 -0.10 -0.03 -0.18 0.01 0.15 0.09 14 6 0.08 0.01 -0.03 -0.10 0.00 -0.06 0.01 -0.14 0.15 15 1 -0.07 0.02 0.23 0.07 -0.11 -0.40 0.00 -0.17 0.10 16 1 -0.11 -0.01 -0.27 0.10 -0.03 0.18 0.01 -0.15 0.09 17 8 -0.01 0.00 0.00 0.01 -0.04 0.00 -0.01 0.01 0.00 18 8 0.01 0.00 0.00 -0.01 -0.04 0.00 -0.01 -0.01 0.00 19 6 0.00 -0.01 0.00 0.00 0.08 0.00 0.03 0.00 -0.01 20 1 0.00 0.04 0.00 0.00 -0.06 0.00 -0.09 0.00 -0.02 21 1 0.00 -0.01 0.00 0.00 0.22 0.00 0.05 0.00 0.10 22 1 0.19 0.06 -0.54 0.34 -0.18 -0.22 -0.06 0.10 -0.11 23 1 -0.19 0.06 0.54 -0.34 -0.18 0.22 -0.06 -0.10 -0.12 22 23 24 A A A Frequencies -- 991.9743 994.5724 1035.7438 Red. masses -- 1.5927 1.8501 2.0488 Frc consts -- 0.9234 1.0782 1.2950 IR Inten -- 3.7310 44.8600 5.7802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 0.00 0.05 -0.09 -0.03 -0.06 2 6 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.04 -0.09 0.04 3 6 0.00 0.00 -0.02 0.00 -0.01 0.02 0.04 0.09 0.04 4 6 0.00 0.00 0.01 0.02 0.00 -0.05 -0.09 0.03 -0.06 5 6 0.05 -0.05 0.02 0.08 0.00 -0.01 -0.05 0.04 -0.05 6 1 0.06 0.00 0.00 0.35 -0.09 0.03 -0.12 0.23 -0.14 7 6 0.05 0.05 0.02 -0.08 0.00 0.01 -0.05 -0.04 -0.06 8 1 0.06 0.00 0.00 -0.35 -0.09 -0.03 -0.12 -0.23 -0.14 9 1 -0.11 0.00 -0.07 -0.02 0.00 0.08 0.38 0.09 0.26 10 1 -0.11 0.00 -0.07 0.02 0.00 -0.08 0.39 -0.09 0.26 11 6 0.00 0.02 0.02 0.06 0.01 -0.05 0.01 -0.04 0.01 12 1 0.00 0.02 0.00 -0.05 0.03 0.12 0.02 -0.23 0.17 13 1 0.01 0.05 0.01 -0.08 0.06 -0.24 0.02 0.03 -0.02 14 6 0.00 -0.02 0.02 -0.06 0.01 0.05 0.01 0.04 0.01 15 1 0.00 -0.02 0.00 0.05 0.03 -0.12 0.02 0.23 0.17 16 1 0.01 -0.05 0.01 0.08 0.06 0.24 0.02 -0.03 -0.02 17 8 0.02 -0.01 -0.04 -0.02 0.08 0.00 0.03 0.07 0.00 18 8 0.02 0.01 -0.04 0.02 0.08 0.00 0.03 -0.07 0.00 19 6 -0.15 0.00 0.11 0.00 -0.16 0.00 0.04 0.00 0.11 20 1 0.58 0.00 0.17 0.00 0.18 0.00 0.28 0.00 0.12 21 1 -0.31 0.00 -0.66 0.00 -0.61 0.00 -0.02 0.00 -0.10 22 1 0.01 0.01 -0.04 0.07 0.01 -0.16 -0.08 -0.08 0.00 23 1 0.01 -0.01 -0.04 -0.07 0.01 0.16 -0.08 0.08 0.00 25 26 27 A A A Frequencies -- 1048.9475 1056.3161 1075.0663 Red. masses -- 2.2635 1.2772 2.3577 Frc consts -- 1.4673 0.8397 1.6055 IR Inten -- 5.2894 0.0127 19.9403 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.04 0.02 0.00 -0.01 0.04 -0.01 0.00 2 6 -0.08 0.05 0.01 -0.01 0.01 0.02 -0.06 0.01 0.03 3 6 -0.08 -0.05 0.01 0.01 0.01 -0.02 0.06 0.01 -0.03 4 6 0.10 -0.01 0.04 -0.02 0.00 0.01 -0.04 -0.01 0.00 5 6 -0.02 0.09 -0.05 -0.06 0.01 -0.04 -0.09 0.03 -0.08 6 1 -0.25 0.16 -0.09 -0.13 0.16 -0.09 0.17 0.01 -0.03 7 6 -0.02 -0.09 -0.05 0.06 0.01 0.04 0.09 0.03 0.08 8 1 -0.25 -0.16 -0.09 0.13 0.16 0.09 -0.17 0.00 0.03 9 1 -0.02 -0.05 -0.06 0.07 0.00 -0.09 0.38 0.02 -0.17 10 1 -0.02 0.05 -0.06 -0.07 0.00 0.09 -0.38 0.02 0.17 11 6 -0.02 -0.02 -0.02 -0.01 0.00 0.02 -0.05 -0.01 0.02 12 1 -0.04 0.32 -0.26 0.02 -0.06 0.01 0.05 -0.16 -0.01 13 1 -0.03 -0.29 0.15 0.02 0.00 0.05 0.05 0.06 0.08 14 6 -0.02 0.02 -0.02 0.01 0.00 -0.02 0.05 -0.01 -0.02 15 1 -0.04 -0.32 -0.26 -0.02 -0.06 -0.01 -0.05 -0.16 0.01 16 1 -0.03 0.29 0.15 -0.02 0.00 -0.05 -0.05 0.07 -0.08 17 8 -0.01 0.08 -0.03 -0.06 -0.03 0.00 -0.07 0.07 -0.07 18 8 -0.01 -0.09 -0.03 0.06 -0.03 0.00 0.07 0.07 0.07 19 6 0.10 0.00 0.13 0.00 0.01 0.00 0.00 -0.19 0.00 20 1 0.23 0.00 0.12 0.00 0.78 0.00 0.00 -0.31 0.00 21 1 0.04 0.00 -0.01 0.00 -0.46 0.00 0.00 0.42 0.00 22 1 -0.04 0.18 0.03 0.03 -0.05 0.05 0.12 -0.19 0.12 23 1 -0.04 -0.18 0.03 -0.03 -0.05 -0.05 -0.12 -0.19 -0.12 28 29 30 A A A Frequencies -- 1085.2711 1089.9835 1093.2317 Red. masses -- 1.5655 1.2762 1.5852 Frc consts -- 1.0864 0.8934 1.1162 IR Inten -- 6.3040 1.9227 10.2946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.02 -0.02 -0.02 -0.02 0.03 -0.01 2 6 0.02 0.02 0.04 -0.01 -0.03 0.03 0.05 -0.01 0.03 3 6 0.02 -0.02 0.04 -0.01 0.03 0.03 -0.05 -0.01 -0.03 4 6 0.00 -0.01 -0.01 -0.02 0.02 -0.02 0.02 0.03 0.01 5 6 -0.07 0.00 -0.01 0.03 0.05 0.00 -0.08 0.00 -0.05 6 1 -0.27 -0.42 0.17 0.04 -0.28 0.15 -0.11 -0.20 0.05 7 6 -0.07 0.00 -0.01 0.03 -0.05 0.00 0.08 0.00 0.05 8 1 -0.27 0.43 0.17 0.04 0.27 0.15 0.11 -0.20 -0.05 9 1 0.00 -0.01 -0.30 0.47 0.03 -0.06 -0.50 -0.03 -0.19 10 1 0.00 0.01 -0.30 0.47 -0.03 -0.06 0.50 -0.03 0.19 11 6 0.01 0.11 -0.03 -0.01 0.02 -0.01 0.06 -0.01 0.02 12 1 0.01 -0.06 0.08 -0.02 0.18 -0.13 -0.04 0.12 0.07 13 1 -0.01 0.18 -0.12 0.01 -0.25 0.19 -0.06 -0.19 0.00 14 6 0.01 -0.11 -0.03 -0.01 -0.02 -0.01 -0.06 -0.01 -0.02 15 1 0.01 0.05 0.08 -0.02 -0.18 -0.13 0.04 0.12 -0.07 16 1 -0.01 -0.18 -0.12 0.01 0.25 0.19 0.06 -0.20 0.00 17 8 0.02 0.05 0.00 0.02 -0.02 0.01 -0.04 0.02 -0.03 18 8 0.02 -0.05 0.00 0.02 0.02 0.01 0.04 0.02 0.03 19 6 0.04 0.00 0.05 -0.08 0.00 -0.05 0.00 -0.07 0.00 20 1 0.11 0.00 0.05 -0.04 0.00 -0.04 0.00 0.02 0.00 21 1 0.03 0.00 0.02 -0.08 0.00 -0.11 0.00 0.16 0.00 22 1 0.09 -0.15 0.09 -0.06 0.02 0.00 -0.13 0.20 -0.07 23 1 0.09 0.15 0.09 -0.06 -0.02 0.00 0.13 0.20 0.07 31 32 33 A A A Frequencies -- 1116.7550 1130.2550 1136.2696 Red. masses -- 1.5768 1.3613 1.1387 Frc consts -- 1.1586 1.0246 0.8662 IR Inten -- 0.9409 25.9185 0.1278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.04 0.00 0.02 0.00 -0.01 0.00 2 6 0.00 -0.01 0.09 -0.03 0.03 -0.05 -0.01 0.01 0.01 3 6 0.00 -0.01 -0.09 -0.03 -0.03 -0.05 0.01 0.01 -0.01 4 6 0.02 0.01 0.02 0.04 0.00 0.02 0.00 -0.01 0.00 5 6 0.10 0.01 0.01 -0.06 0.03 0.01 0.01 0.00 0.01 6 1 0.10 0.19 -0.07 0.04 -0.19 0.11 0.04 0.14 -0.05 7 6 -0.10 0.01 -0.01 -0.06 -0.03 0.01 -0.01 0.00 -0.01 8 1 -0.10 0.19 0.07 0.04 0.19 0.11 -0.04 0.14 0.05 9 1 0.00 -0.01 -0.55 0.13 -0.02 0.05 0.24 0.01 -0.06 10 1 0.00 -0.01 0.55 0.13 0.02 0.05 -0.24 0.01 0.06 11 6 -0.01 -0.02 0.07 0.02 -0.05 0.02 0.07 0.00 0.00 12 1 0.04 -0.21 0.10 0.01 -0.10 0.09 -0.05 0.41 -0.14 13 1 0.00 -0.05 0.07 -0.03 0.22 -0.22 -0.03 -0.44 0.15 14 6 0.01 -0.02 -0.07 0.02 0.05 0.02 -0.07 0.00 0.00 15 1 -0.04 -0.21 -0.10 0.01 0.11 0.09 0.04 0.41 0.14 16 1 0.00 -0.05 -0.08 -0.03 -0.22 -0.22 0.03 -0.44 -0.15 17 8 0.02 0.01 0.01 0.03 0.01 0.01 0.00 0.00 0.00 18 8 -0.02 0.01 -0.01 0.03 -0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 -0.13 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 21 1 0.00 -0.15 0.00 -0.02 0.00 -0.02 0.00 -0.03 0.00 22 1 -0.12 0.16 -0.03 -0.26 0.46 -0.15 0.04 -0.07 0.02 23 1 0.12 0.16 0.03 -0.26 -0.46 -0.15 -0.04 -0.07 -0.02 34 35 36 A A A Frequencies -- 1145.2604 1161.6681 1194.7862 Red. masses -- 2.7293 2.0816 1.7125 Frc consts -- 2.1091 1.6550 1.4403 IR Inten -- 115.8989 64.2078 4.3138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.02 0.02 -0.01 -0.01 0.00 -0.01 2 6 -0.02 -0.03 0.07 -0.04 0.01 0.10 0.00 0.03 0.07 3 6 -0.02 0.03 0.07 -0.04 -0.01 0.10 0.00 -0.03 0.07 4 6 -0.03 0.00 -0.02 0.02 -0.02 -0.01 -0.01 0.00 -0.01 5 6 0.19 0.00 0.02 -0.01 0.11 -0.05 0.04 -0.02 -0.02 6 1 -0.19 -0.14 0.06 0.02 0.21 -0.09 -0.26 0.23 -0.12 7 6 0.19 0.00 0.02 -0.01 -0.11 -0.05 0.04 0.02 -0.02 8 1 -0.19 0.14 0.06 0.02 -0.21 -0.09 -0.26 -0.23 -0.12 9 1 0.02 0.01 -0.14 -0.25 -0.03 -0.31 0.04 -0.01 0.32 10 1 0.02 -0.01 -0.14 -0.25 0.03 -0.31 0.04 0.01 0.32 11 6 0.02 0.01 -0.03 0.01 0.01 -0.05 0.00 0.13 -0.05 12 1 -0.01 -0.30 0.27 0.00 -0.35 0.27 0.00 0.23 -0.14 13 1 0.03 -0.05 0.03 0.01 -0.16 0.07 -0.02 0.25 -0.16 14 6 0.02 -0.01 -0.03 0.01 -0.01 -0.05 0.00 -0.13 -0.05 15 1 -0.01 0.29 0.27 0.00 0.35 0.27 0.00 -0.23 -0.14 16 1 0.03 0.05 0.03 0.01 0.16 0.07 -0.02 -0.25 -0.16 17 8 -0.13 0.00 -0.06 0.07 -0.03 0.05 0.02 -0.04 0.03 18 8 -0.13 0.00 -0.06 0.07 0.03 0.05 0.02 0.04 0.03 19 6 0.10 0.00 0.06 -0.11 0.00 -0.07 -0.04 0.00 -0.03 20 1 -0.11 0.00 0.01 0.02 0.00 -0.03 -0.02 0.00 -0.02 21 1 0.05 0.00 0.02 -0.08 0.00 -0.08 -0.02 0.00 -0.02 22 1 -0.27 0.32 -0.08 -0.06 0.07 0.06 -0.16 0.20 -0.05 23 1 -0.27 -0.32 -0.08 -0.06 -0.07 0.06 -0.16 -0.21 -0.05 37 38 39 A A A Frequencies -- 1210.4778 1213.0814 1218.3359 Red. masses -- 2.2040 1.4852 1.6174 Frc consts -- 1.9027 1.2877 1.4145 IR Inten -- 0.1415 1.8529 9.7061 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.04 0.00 0.01 0.02 -0.01 0.00 2 6 -0.05 -0.02 0.14 -0.07 -0.02 -0.03 -0.09 -0.01 0.04 3 6 0.04 -0.02 -0.14 0.07 -0.02 0.03 -0.09 0.01 0.04 4 6 -0.01 -0.02 0.02 -0.04 0.00 -0.01 0.02 0.01 0.00 5 6 0.10 0.07 -0.10 -0.01 0.06 -0.02 0.03 0.10 0.00 6 1 -0.24 -0.38 0.12 0.42 -0.34 0.17 0.50 -0.06 0.07 7 6 -0.10 0.07 0.10 0.01 0.07 0.02 0.03 -0.10 0.00 8 1 0.25 -0.38 -0.12 -0.42 -0.34 -0.17 0.50 0.06 0.07 9 1 0.12 -0.01 0.41 -0.08 -0.02 -0.24 0.01 0.01 0.24 10 1 -0.12 -0.01 -0.41 0.08 -0.02 0.24 0.01 -0.01 0.25 11 6 0.00 0.00 0.08 -0.01 0.00 -0.02 0.02 0.05 -0.02 12 1 0.03 0.12 -0.11 0.00 0.05 -0.06 -0.01 0.02 0.03 13 1 -0.01 0.01 0.03 0.03 -0.07 0.08 -0.03 0.22 -0.19 14 6 0.00 0.00 -0.08 0.01 0.00 0.02 0.02 -0.05 -0.02 15 1 -0.03 0.12 0.11 0.00 0.05 0.06 -0.01 -0.02 0.03 16 1 0.01 0.00 -0.03 -0.03 -0.07 -0.08 -0.03 -0.22 -0.19 17 8 0.00 -0.01 -0.01 0.03 -0.05 0.05 -0.03 0.03 -0.03 18 8 0.00 -0.01 0.01 -0.03 -0.05 -0.04 -0.03 -0.03 -0.03 19 6 0.00 -0.01 0.00 0.00 0.05 0.00 0.02 0.00 0.02 20 1 0.00 0.10 0.00 0.00 0.32 0.00 -0.06 0.00 0.00 21 1 0.00 -0.02 0.00 0.00 0.20 0.00 -0.02 0.00 -0.08 22 1 -0.08 0.08 0.00 0.05 -0.04 0.03 0.11 -0.18 0.12 23 1 0.08 0.09 0.00 -0.05 -0.04 -0.03 0.11 0.18 0.12 40 41 42 A A A Frequencies -- 1230.7626 1241.3003 1262.7307 Red. masses -- 1.4874 1.7876 1.6010 Frc consts -- 1.3275 1.6228 1.5041 IR Inten -- 0.6265 3.0089 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.01 0.01 -0.01 0.02 0.01 0.02 2 6 -0.12 0.01 0.06 0.07 0.06 0.05 -0.08 -0.01 -0.09 3 6 0.12 0.01 -0.06 0.07 -0.06 0.05 0.08 -0.01 0.09 4 6 -0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.02 0.01 -0.02 5 6 0.00 -0.05 0.01 -0.08 -0.08 0.01 0.06 0.03 -0.02 6 1 0.20 0.23 -0.11 0.51 0.08 -0.04 -0.45 -0.12 0.04 7 6 0.00 -0.05 -0.01 -0.08 0.08 0.01 -0.06 0.03 0.02 8 1 -0.20 0.23 0.11 0.51 -0.08 -0.04 0.45 -0.12 -0.04 9 1 -0.47 0.00 0.22 0.06 -0.04 -0.04 -0.12 -0.01 -0.26 10 1 0.47 0.00 -0.22 0.07 0.04 -0.04 0.12 -0.01 0.26 11 6 -0.02 0.00 0.03 -0.02 0.08 -0.05 -0.02 -0.01 -0.05 12 1 0.03 0.04 -0.11 0.01 -0.07 0.03 -0.06 0.09 0.00 13 1 0.02 -0.05 0.09 0.03 -0.21 0.20 0.10 0.01 0.12 14 6 0.02 0.00 -0.03 -0.02 -0.08 -0.05 0.02 -0.01 0.05 15 1 -0.03 0.04 0.11 0.01 0.07 0.03 0.06 0.09 0.00 16 1 -0.02 -0.05 -0.09 0.03 0.21 0.20 -0.10 0.01 -0.12 17 8 -0.01 0.01 0.00 -0.02 0.03 -0.02 -0.03 0.01 -0.03 18 8 0.01 0.01 0.00 -0.02 -0.03 -0.02 0.03 0.01 0.03 19 6 0.00 0.01 0.00 0.04 0.00 0.03 0.00 0.02 0.00 20 1 0.00 -0.16 0.00 0.08 0.00 0.02 0.00 -0.32 0.00 21 1 0.00 -0.12 0.00 0.05 0.00 0.09 0.00 -0.34 0.00 22 1 0.13 -0.18 0.09 -0.16 0.24 -0.07 0.10 -0.12 0.05 23 1 -0.12 -0.18 -0.09 -0.16 -0.24 -0.07 -0.10 -0.12 -0.04 43 44 45 A A A Frequencies -- 1265.8164 1283.8481 1287.7447 Red. masses -- 1.9370 1.1919 1.1449 Frc consts -- 1.8286 1.1575 1.1186 IR Inten -- 3.3378 10.5424 2.1457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 0.05 -0.04 0.02 0.00 0.00 0.00 2 6 0.14 -0.04 -0.03 -0.01 0.02 0.03 0.00 -0.01 -0.01 3 6 0.14 0.04 -0.03 0.01 0.02 -0.03 0.00 0.01 -0.01 4 6 -0.05 -0.01 -0.01 -0.05 -0.04 -0.02 0.00 0.00 0.00 5 6 -0.01 0.13 0.01 -0.01 -0.01 0.00 0.02 0.02 0.01 6 1 -0.02 -0.21 0.13 0.08 0.04 -0.02 0.00 -0.04 0.03 7 6 -0.01 -0.13 0.01 0.01 -0.01 0.00 0.03 -0.02 0.01 8 1 -0.02 0.21 0.13 -0.08 0.04 0.02 0.00 0.04 0.03 9 1 -0.47 0.01 0.27 0.02 0.02 0.11 -0.04 0.00 0.07 10 1 -0.47 -0.01 0.27 -0.02 0.02 -0.11 -0.04 0.00 0.07 11 6 -0.02 0.02 0.00 0.00 -0.01 -0.05 0.00 0.02 0.02 12 1 0.00 0.09 -0.08 -0.25 0.09 0.35 0.09 -0.09 -0.08 13 1 0.05 -0.08 0.15 0.29 0.06 0.34 -0.10 -0.09 -0.07 14 6 -0.02 -0.02 0.00 0.00 -0.01 0.05 0.00 -0.02 0.02 15 1 0.00 -0.09 -0.08 0.25 0.09 -0.35 0.09 0.09 -0.08 16 1 0.05 0.08 0.15 -0.29 0.06 -0.34 -0.10 0.09 -0.07 17 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 18 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 19 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 -0.05 20 1 -0.12 0.00 -0.01 0.00 -0.03 0.00 0.67 0.00 0.07 21 1 -0.05 0.00 -0.15 0.00 -0.03 0.00 0.14 0.00 0.64 22 1 -0.10 0.12 -0.10 -0.14 0.23 -0.07 0.00 -0.01 0.00 23 1 -0.10 -0.12 -0.10 0.14 0.23 0.07 0.00 0.01 0.00 46 47 48 A A A Frequencies -- 1290.3678 1295.4189 1298.4732 Red. masses -- 1.4998 1.1763 1.5956 Frc consts -- 1.4714 1.1630 1.5850 IR Inten -- 4.2273 14.6285 11.3961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 -0.05 -0.01 0.00 -0.01 -0.02 0.01 -0.01 2 6 0.04 -0.02 0.03 0.01 -0.01 0.03 0.04 -0.01 0.03 3 6 -0.04 -0.02 -0.03 0.02 0.01 0.03 -0.04 -0.01 -0.03 4 6 0.09 0.06 0.05 -0.01 0.00 -0.01 0.02 0.01 0.01 5 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 0.04 -0.03 6 1 0.01 -0.01 0.00 0.06 0.00 0.00 0.25 -0.12 0.06 7 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.08 0.04 0.03 8 1 -0.01 -0.01 0.00 0.06 0.00 0.00 -0.25 -0.12 -0.06 9 1 -0.01 -0.01 -0.08 -0.03 0.01 -0.11 0.10 -0.01 0.01 10 1 0.01 -0.01 0.08 -0.03 -0.01 -0.11 -0.10 -0.01 -0.01 11 6 0.01 -0.06 0.02 -0.01 -0.06 -0.04 0.01 -0.02 0.03 12 1 -0.21 0.28 0.13 -0.27 0.33 0.18 -0.01 0.05 -0.01 13 1 0.20 0.33 0.04 0.28 0.31 0.17 -0.01 0.08 -0.06 14 6 -0.01 -0.06 -0.02 -0.01 0.06 -0.04 -0.01 -0.02 -0.03 15 1 0.21 0.29 -0.13 -0.27 -0.33 0.18 0.01 0.05 0.01 16 1 -0.20 0.33 -0.04 0.28 -0.31 0.16 0.01 0.08 0.06 17 8 0.02 0.00 0.01 -0.01 0.00 0.00 -0.04 -0.03 -0.01 18 8 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.04 -0.03 0.01 19 6 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.14 0.00 20 1 0.00 0.15 0.00 0.24 0.00 0.02 0.00 -0.58 0.00 21 1 0.00 0.14 0.00 0.05 0.00 0.23 0.00 -0.63 0.00 22 1 0.19 -0.34 0.10 -0.02 0.02 0.00 0.01 -0.02 0.01 23 1 -0.19 -0.34 -0.10 -0.02 -0.02 0.00 -0.01 -0.02 -0.01 49 50 51 A A A Frequencies -- 1300.1689 1327.6389 1740.9998 Red. masses -- 1.4975 1.6355 8.4067 Frc consts -- 1.4915 1.6985 15.0131 IR Inten -- 25.0885 14.6085 0.0884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.07 0.05 -0.04 -0.04 0.58 -0.02 2 6 0.05 -0.03 0.11 0.03 -0.06 0.03 0.00 -0.04 0.00 3 6 0.05 0.03 0.10 -0.03 -0.06 -0.03 0.00 0.04 0.00 4 6 -0.03 0.00 -0.02 0.07 0.05 0.04 -0.04 -0.58 -0.02 5 6 0.00 0.00 -0.01 0.01 0.02 -0.02 0.00 0.01 0.00 6 1 0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 -0.01 0.00 7 6 0.00 0.00 -0.01 -0.01 0.02 0.02 0.00 -0.01 0.00 8 1 0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 0.01 0.00 9 1 -0.07 0.02 -0.32 0.02 -0.03 0.13 0.21 -0.01 0.11 10 1 -0.07 -0.02 -0.32 -0.02 -0.03 -0.13 0.21 0.01 0.11 11 6 0.00 -0.08 0.02 0.00 0.09 -0.08 0.00 -0.01 0.00 12 1 0.14 0.12 -0.40 0.02 -0.36 0.25 0.00 0.01 -0.01 13 1 -0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 0.01 -0.01 14 6 0.00 0.07 0.02 0.00 0.09 0.08 0.00 0.01 0.00 15 1 0.14 -0.12 -0.40 -0.02 -0.36 -0.25 0.00 -0.01 -0.01 16 1 -0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 -0.01 -0.01 17 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 22 1 -0.08 0.06 -0.01 0.13 -0.23 0.07 0.26 0.15 0.13 23 1 -0.08 -0.06 -0.01 -0.13 -0.23 -0.07 0.26 -0.15 0.13 52 53 54 A A A Frequencies -- 2655.8105 2665.6934 2687.6645 Red. masses -- 1.0904 1.0812 1.0921 Frc consts -- 4.5314 4.5268 4.6478 IR Inten -- 20.0022 0.1352 85.0317 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 12 1 -0.01 -0.01 -0.01 0.42 0.19 0.24 0.42 0.20 0.24 13 1 0.00 0.00 0.00 0.35 -0.18 -0.27 0.34 -0.18 -0.27 14 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 15 1 -0.02 0.01 -0.01 -0.42 0.19 -0.24 0.42 -0.20 0.24 16 1 0.00 0.00 0.00 -0.35 -0.18 0.27 0.34 0.18 -0.27 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.10 0.00 -0.84 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.51 0.00 -0.11 0.00 0.00 0.00 0.06 0.00 -0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2692.9616 2699.3778 2701.8726 Red. masses -- 1.0671 1.0575 1.0522 Frc consts -- 4.5596 4.5400 4.5254 IR Inten -- 17.5298 56.4709 34.7021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 -0.05 0.00 -0.01 -0.04 0.00 0.01 0.03 6 1 -0.01 0.28 0.65 -0.01 0.23 0.51 0.01 -0.16 -0.37 7 6 0.00 -0.02 0.04 0.00 0.01 -0.04 0.00 -0.01 0.03 8 1 0.01 0.28 -0.64 -0.01 -0.23 0.52 0.01 0.16 -0.37 9 1 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 10 1 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 13 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 16 1 0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.00 -0.02 20 1 0.00 0.00 0.00 -0.06 0.00 0.32 -0.07 0.00 0.42 21 1 0.00 0.00 0.00 0.47 0.00 -0.13 0.66 0.00 -0.18 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 2717.1624 2718.6013 2745.6984 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6438 4.6519 4.6721 IR Inten -- 94.9982 2.8942 28.1344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.01 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.02 0.05 0.00 -0.04 -0.09 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.02 -0.05 0.00 0.04 -0.09 0.00 0.00 0.00 9 1 -0.02 0.70 -0.01 -0.02 0.69 -0.01 0.00 0.05 0.00 10 1 0.02 0.70 0.01 -0.02 -0.69 -0.01 0.00 0.05 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 -0.03 12 1 -0.03 -0.01 -0.01 -0.04 -0.02 -0.02 0.40 0.17 0.20 13 1 0.03 -0.01 -0.02 0.04 -0.02 -0.03 -0.40 0.18 0.28 14 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 0.03 15 1 0.03 -0.01 0.01 -0.04 0.02 -0.02 -0.40 0.16 -0.20 16 1 -0.03 -0.01 0.02 0.04 0.02 -0.03 0.40 0.18 -0.27 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 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 0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 22 1 -0.03 -0.02 -0.01 0.05 0.04 0.02 0.00 0.00 0.00 23 1 0.03 -0.02 0.01 0.05 -0.04 0.02 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2746.0875 2765.0034 2777.6616 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6432 4.8271 4.9299 IR Inten -- 41.9058 96.0172 89.2575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.04 0.02 -0.04 -0.04 -0.02 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 -0.04 0.04 -0.02 -0.04 0.04 -0.02 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 0.00 0.00 0.00 0.00 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 9 1 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 10 1 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 11 6 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.39 -0.16 -0.19 0.00 0.00 0.00 -0.02 -0.01 -0.01 13 1 0.40 -0.18 -0.28 0.00 0.00 0.00 0.02 -0.01 -0.01 14 6 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.40 0.16 -0.20 0.00 0.00 0.00 -0.02 0.01 -0.01 16 1 0.41 0.18 -0.28 0.00 0.00 0.00 0.02 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 -0.03 -0.02 -0.01 -0.51 -0.42 -0.25 0.50 0.42 0.25 23 1 -0.03 0.02 -0.01 0.51 -0.42 0.25 0.50 -0.42 0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.697391523.259591667.77843 X 0.99996 0.00001 0.00871 Y -0.00001 1.00000 0.00002 Z -0.00871 -0.00002 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05686 0.05193 Rotational constants (GHZ): 1.99486 1.18479 1.08212 Zero-point vibrational energy 484661.2 (Joules/Mol) 115.83682 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.72 224.98 325.71 331.89 478.69 (Kelvin) 502.71 534.71 657.75 768.90 820.77 895.28 994.31 1077.45 1141.90 1189.52 1287.61 1305.30 1329.79 1374.66 1388.73 1394.47 1427.23 1430.97 1490.20 1509.20 1519.80 1546.78 1561.46 1568.24 1572.91 1606.76 1626.18 1634.84 1647.77 1671.38 1719.03 1741.61 1745.35 1752.91 1770.79 1785.95 1816.79 1821.23 1847.17 1852.78 1856.55 1863.82 1868.21 1870.65 1910.17 2504.91 3821.11 3835.33 3866.94 3874.57 3883.80 3887.39 3909.39 3911.46 3950.44 3951.00 3978.22 3996.43 Zero-point correction= 0.184598 (Hartree/Particle) Thermal correction to Energy= 0.192915 Thermal correction to Enthalpy= 0.193860 Thermal correction to Gibbs Free Energy= 0.151647 Sum of electronic and zero-point Energies= 0.070926 Sum of electronic and thermal Energies= 0.079244 Sum of electronic and thermal Enthalpies= 0.080188 Sum of electronic and thermal Free Energies= 0.037975 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.056 35.041 88.844 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.279 29.079 18.656 Vibration 1 0.605 1.946 3.377 Vibration 2 0.620 1.896 2.593 Vibration 3 0.650 1.801 1.907 Vibration 4 0.652 1.794 1.874 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.073 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.176754D-69 -69.752631 -160.611369 Total V=0 0.143299D+16 15.156243 34.898540 Vib (Bot) 0.441810D-83 -83.354765 -191.931439 Vib (Bot) 1 0.197061D+01 0.294600 0.678341 Vib (Bot) 2 0.129431D+01 0.112039 0.257980 Vib (Bot) 3 0.871405D+00 -0.059780 -0.137649 Vib (Bot) 4 0.853579D+00 -0.068756 -0.158317 Vib (Bot) 5 0.560661D+00 -0.251299 -0.578638 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638192 Vib (Bot) 7 0.489324D+00 -0.310403 -0.714730 Vib (Bot) 8 0.372925D+00 -0.428378 -0.986377 Vib (Bot) 9 0.298030D+00 -0.525741 -1.210563 Vib (Bot) 10 0.269667D+00 -0.569172 -1.310567 Vib (V=0) 0.358187D+02 1.554110 3.578470 Vib (V=0) 1 0.253305D+01 0.403644 0.929424 Vib (V=0) 2 0.188753D+01 0.275894 0.635270 Vib (V=0) 3 0.150466D+01 0.177439 0.408569 Vib (V=0) 4 0.148924D+01 0.172965 0.398266 Vib (V=0) 5 0.125123D+01 0.097336 0.224124 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.119960D+01 0.079036 0.181987 Vib (V=0) 8 0.112376D+01 0.050673 0.116678 Vib (V=0) 9 0.108208D+01 0.034261 0.078889 Vib (V=0) 10 0.106808D+01 0.028606 0.065867 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542693D+06 5.734554 13.204299 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029662 -0.000078736 0.000008332 2 6 0.000033097 0.000004681 -0.000045375 3 6 0.000020388 0.000012406 -0.000032152 4 6 -0.000022459 0.000081918 0.000032663 5 6 -0.000022122 -0.000084023 0.000017223 6 1 0.000000089 0.000026426 0.000034493 7 6 -0.000035917 0.000069422 0.000011780 8 1 0.000001168 -0.000013130 0.000033316 9 1 0.000005539 0.000000019 -0.000012183 10 1 0.000001264 0.000001905 -0.000012047 11 6 -0.000000385 -0.000022636 0.000005974 12 1 0.000004252 0.000002191 -0.000009647 13 1 0.000001862 0.000001051 -0.000012297 14 6 -0.000010993 0.000022735 0.000016932 15 1 0.000005148 0.000001306 -0.000012919 16 1 0.000001439 0.000000001 -0.000012951 17 8 0.000028386 -0.000026782 0.000002116 18 8 0.000050998 0.000044130 0.000027559 19 6 -0.000026891 -0.000006181 -0.000001959 20 1 -0.000015616 -0.000016596 0.000002577 21 1 -0.000013775 -0.000007173 -0.000012165 22 1 -0.000011668 -0.000020514 -0.000012541 23 1 -0.000023465 0.000007580 -0.000016729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084023 RMS 0.000026928 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098222 RMS 0.000014651 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 --- 0.00304 0.00344 0.00345 0.01023 0.01400 Eigenvalues --- 0.01801 0.02106 0.02271 0.02287 0.03035 Eigenvalues --- 0.03079 0.03178 0.03335 0.03682 0.03890 Eigenvalues --- 0.04049 0.04117 0.04837 0.05031 0.05661 Eigenvalues --- 0.05791 0.06187 0.06267 0.06546 0.06942 Eigenvalues --- 0.07118 0.07349 0.07767 0.07932 0.08603 Eigenvalues --- 0.09078 0.09304 0.09598 0.09655 0.10126 Eigenvalues --- 0.14224 0.16039 0.18336 0.22455 0.23194 Eigenvalues --- 0.23601 0.24378 0.25007 0.25118 0.25237 Eigenvalues --- 0.25360 0.25400 0.25564 0.25906 0.26705 Eigenvalues --- 0.27437 0.28124 0.29562 0.29834 0.30200 Eigenvalues --- 0.30686 0.31715 0.33274 0.33296 0.34917 Eigenvalues --- 0.41818 0.46285 0.64381 Angle between quadratic step and forces= 73.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026936 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86810 0.00001 0.00000 0.00004 0.00004 2.86813 R2 2.53595 0.00010 0.00000 0.00014 0.00014 2.53609 R3 2.03738 0.00002 0.00000 0.00006 0.00006 2.03745 R4 2.93642 -0.00007 0.00000 -0.00023 -0.00023 2.93619 R5 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R6 2.93037 0.00000 0.00000 0.00004 0.00004 2.93041 R7 2.86810 0.00001 0.00000 0.00003 0.00003 2.86813 R8 2.93632 -0.00005 0.00000 -0.00013 -0.00013 2.93619 R9 2.09219 0.00000 0.00000 0.00000 0.00000 2.09218 R10 2.93043 -0.00001 0.00000 -0.00001 -0.00001 2.93041 R11 2.03738 0.00002 0.00000 0.00007 0.00007 2.03745 R12 2.09173 -0.00004 0.00000 -0.00018 -0.00018 2.09154 R13 2.94307 0.00004 0.00000 0.00020 0.00020 2.94328 R14 2.72830 0.00002 0.00000 0.00011 0.00011 2.72841 R15 2.09166 -0.00003 0.00000 -0.00011 -0.00011 2.09154 R16 2.72848 -0.00001 0.00000 -0.00007 -0.00007 2.72841 R17 2.08771 0.00001 0.00000 0.00004 0.00004 2.08775 R18 2.08555 -0.00001 0.00000 -0.00005 -0.00005 2.08550 R19 2.91810 0.00000 0.00000 -0.00006 -0.00006 2.91803 R20 2.08770 0.00001 0.00000 0.00005 0.00005 2.08775 R21 2.08557 -0.00001 0.00000 -0.00006 -0.00006 2.08550 R22 2.71862 -0.00003 0.00000 -0.00009 -0.00009 2.71853 R23 2.71864 -0.00005 0.00000 -0.00011 -0.00011 2.71853 R24 2.07698 -0.00001 0.00000 0.00000 0.00000 2.07698 R25 2.07757 0.00000 0.00000 0.00002 0.00002 2.07759 A1 1.99981 -0.00001 0.00000 0.00000 0.00000 1.99982 A2 2.08003 0.00000 0.00000 0.00000 0.00000 2.08004 A3 2.20322 0.00001 0.00000 0.00000 0.00000 2.20322 A4 1.84536 0.00001 0.00000 0.00006 0.00006 1.84541 A5 1.97473 0.00000 0.00000 0.00000 0.00000 1.97472 A6 1.87384 0.00001 0.00000 0.00005 0.00005 1.87389 A7 1.92795 0.00000 0.00000 -0.00004 -0.00004 1.92791 A8 1.90757 -0.00002 0.00000 -0.00015 -0.00015 1.90742 A9 1.93120 0.00001 0.00000 0.00008 0.00008 1.93128 A10 1.84547 0.00001 0.00000 -0.00006 -0.00006 1.84541 A11 1.97468 0.00000 0.00000 0.00005 0.00005 1.97472 A12 1.87385 0.00001 0.00000 0.00003 0.00003 1.87389 A13 1.92800 0.00000 0.00000 -0.00009 -0.00009 1.92791 A14 1.90743 -0.00002 0.00000 -0.00001 -0.00001 1.90742 A15 1.93121 0.00001 0.00000 0.00007 0.00007 1.93128 A16 1.99984 -0.00001 0.00000 -0.00002 -0.00002 1.99982 A17 2.20322 0.00001 0.00000 0.00000 0.00000 2.20322 A18 2.08001 0.00001 0.00000 0.00003 0.00003 2.08004 A19 1.95086 -0.00001 0.00000 0.00012 0.00012 1.95099 A20 1.91450 0.00001 0.00000 0.00002 0.00002 1.91452 A21 1.95103 -0.00001 0.00000 -0.00017 -0.00017 1.95086 A22 1.99188 0.00000 0.00000 -0.00015 -0.00015 1.99173 A23 1.81435 0.00001 0.00000 0.00017 0.00017 1.81452 A24 1.83640 -0.00001 0.00000 -0.00001 -0.00001 1.83639 A25 1.91453 0.00001 0.00000 -0.00001 -0.00001 1.91452 A26 1.95111 -0.00001 0.00000 -0.00012 -0.00012 1.95099 A27 1.95072 0.00000 0.00000 0.00013 0.00013 1.95086 A28 1.99180 0.00000 0.00000 -0.00007 -0.00007 1.99173 A29 1.83646 -0.00001 0.00000 -0.00006 -0.00006 1.83639 A30 1.81438 0.00001 0.00000 0.00014 0.00014 1.81452 A31 1.90703 -0.00001 0.00000 -0.00009 -0.00009 1.90694 A32 1.91163 -0.00001 0.00000 -0.00003 -0.00003 1.91160 A33 1.91977 0.00001 0.00000 0.00004 0.00004 1.91981 A34 1.85897 0.00000 0.00000 0.00004 0.00004 1.85901 A35 1.93622 -0.00001 0.00000 -0.00004 -0.00004 1.93618 A36 1.92918 0.00000 0.00000 0.00007 0.00007 1.92925 A37 1.91979 0.00001 0.00000 0.00002 0.00002 1.91981 A38 1.90710 -0.00001 0.00000 -0.00016 -0.00016 1.90694 A39 1.91162 0.00000 0.00000 -0.00001 -0.00001 1.91160 A40 1.93622 0.00000 0.00000 -0.00005 -0.00005 1.93618 A41 1.92915 0.00000 0.00000 0.00010 0.00010 1.92925 A42 1.85891 0.00000 0.00000 0.00010 0.00010 1.85901 A43 1.91062 0.00000 0.00000 0.00004 0.00004 1.91066 A44 1.91064 -0.00001 0.00000 0.00002 0.00002 1.91066 A45 1.87048 0.00002 0.00000 0.00011 0.00011 1.87058 A46 1.91194 0.00000 0.00000 0.00002 0.00002 1.91196 A47 1.87364 -0.00001 0.00000 -0.00012 -0.00012 1.87353 A48 1.91217 -0.00002 0.00000 -0.00021 -0.00021 1.91196 A49 1.87358 -0.00002 0.00000 -0.00005 -0.00005 1.87353 A50 2.01633 0.00002 0.00000 0.00025 0.00025 2.01658 D1 -1.03103 0.00001 0.00000 -0.00006 -0.00006 -1.03109 D2 3.13989 0.00001 0.00000 -0.00005 -0.00005 3.13984 D3 1.00403 -0.00001 0.00000 -0.00018 -0.00018 1.00385 D4 2.12604 0.00000 0.00000 -0.00037 -0.00037 2.12567 D5 0.01377 0.00000 0.00000 -0.00036 -0.00036 0.01341 D6 -2.12209 -0.00002 0.00000 -0.00049 -0.00049 -2.12258 D7 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D8 -3.12474 -0.00001 0.00000 -0.00044 -0.00044 -3.12518 D9 3.12467 0.00001 0.00000 0.00050 0.00050 3.12518 D10 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D11 -1.25064 0.00000 0.00000 -0.00018 -0.00018 -1.25082 D12 0.97684 0.00001 0.00000 -0.00027 -0.00027 0.97657 D13 3.00690 0.00000 0.00000 -0.00037 -0.00037 3.00653 D14 0.89171 0.00000 0.00000 -0.00017 -0.00017 0.89154 D15 3.11919 0.00000 0.00000 -0.00026 -0.00026 3.11893 D16 -1.13393 0.00000 0.00000 -0.00036 -0.00036 -1.13429 D17 3.02046 0.00000 0.00000 -0.00020 -0.00020 3.02026 D18 -1.03525 0.00000 0.00000 -0.00028 -0.00028 -1.03553 D19 0.99482 0.00000 0.00000 -0.00038 -0.00038 0.99443 D20 -0.95500 0.00000 0.00000 0.00000 0.00000 -0.95500 D21 -3.08445 0.00000 0.00000 0.00015 0.00015 -3.08430 D22 1.16859 0.00000 0.00000 0.00013 0.00013 1.16872 D23 1.03874 0.00000 0.00000 0.00002 0.00002 1.03876 D24 -1.09072 0.00000 0.00000 0.00017 0.00017 -1.09054 D25 -3.12086 0.00000 0.00000 0.00015 0.00015 -3.12071 D26 -3.11766 -0.00001 0.00000 -0.00007 -0.00007 -3.11773 D27 1.03607 0.00000 0.00000 0.00008 0.00008 1.03615 D28 -0.99407 0.00000 0.00000 0.00006 0.00006 -0.99401 D29 1.03116 -0.00001 0.00000 -0.00007 -0.00007 1.03109 D30 -2.12616 0.00000 0.00000 0.00049 0.00049 -2.12567 D31 -3.13965 -0.00001 0.00000 -0.00019 -0.00019 -3.13984 D32 -0.01379 0.00000 0.00000 0.00037 0.00037 -0.01341 D33 -1.00380 0.00001 0.00000 -0.00005 -0.00005 -1.00385 D34 2.12206 0.00002 0.00000 0.00051 0.00051 2.12258 D35 -0.97629 -0.00001 0.00000 -0.00028 -0.00028 -0.97657 D36 1.25128 0.00000 0.00000 -0.00046 -0.00046 1.25082 D37 -3.00626 0.00001 0.00000 -0.00027 -0.00027 -3.00653 D38 -3.11868 -0.00001 0.00000 -0.00025 -0.00025 -3.11893 D39 -0.89111 0.00000 0.00000 -0.00044 -0.00044 -0.89154 D40 1.13453 0.00001 0.00000 -0.00024 -0.00024 1.13429 D41 1.03580 0.00000 0.00000 -0.00027 -0.00027 1.03553 D42 -3.01981 0.00000 0.00000 -0.00046 -0.00046 -3.02026 D43 -0.99417 0.00001 0.00000 -0.00027 -0.00027 -0.99443 D44 3.08445 0.00000 0.00000 -0.00015 -0.00015 3.08430 D45 -1.16855 0.00000 0.00000 -0.00017 -0.00017 -1.16872 D46 0.95507 0.00000 0.00000 -0.00007 -0.00007 0.95500 D47 1.09064 0.00000 0.00000 -0.00010 -0.00010 1.09055 D48 3.12083 0.00000 0.00000 -0.00012 -0.00012 3.12071 D49 -1.03874 0.00001 0.00000 -0.00002 -0.00002 -1.03876 D50 -1.03612 0.00001 0.00000 -0.00003 -0.00003 -1.03615 D51 0.99406 0.00000 0.00000 -0.00005 -0.00005 0.99401 D52 3.11768 0.00001 0.00000 0.00005 0.00005 3.11773 D53 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D54 -2.20507 0.00000 0.00000 0.00061 0.00061 -2.20446 D55 2.10049 0.00000 0.00000 0.00051 0.00051 2.10100 D56 2.20400 0.00000 0.00000 0.00046 0.00046 2.20446 D57 -0.00068 0.00000 0.00000 0.00068 0.00068 0.00000 D58 -1.97830 0.00000 0.00000 0.00058 0.00058 -1.97773 D59 -2.10159 0.00001 0.00000 0.00059 0.00059 -2.10100 D60 1.97692 0.00001 0.00000 0.00080 0.00080 1.97773 D61 -0.00070 0.00000 0.00000 0.00070 0.00070 0.00000 D62 -1.87991 -0.00001 0.00000 -0.00066 -0.00066 -1.88057 D63 2.29615 -0.00001 0.00000 -0.00082 -0.00082 2.29532 D64 0.19703 0.00000 0.00000 -0.00073 -0.00073 0.19630 D65 1.88099 0.00000 0.00000 -0.00041 -0.00041 1.88057 D66 -0.19586 0.00000 0.00000 -0.00044 -0.00044 -0.19630 D67 -2.29493 0.00000 0.00000 -0.00040 -0.00040 -2.29532 D68 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D69 2.11198 -0.00001 0.00000 -0.00014 -0.00014 2.11184 D70 -2.11319 0.00000 0.00000 0.00002 0.00002 -2.11317 D71 -2.11204 0.00001 0.00000 0.00020 0.00020 -2.11185 D72 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D73 2.05804 0.00000 0.00000 0.00014 0.00014 2.05817 D74 2.11304 0.00000 0.00000 0.00013 0.00013 2.11317 D75 -2.05808 0.00000 0.00000 -0.00010 -0.00010 -2.05817 D76 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D77 0.32260 0.00001 0.00000 0.00003 0.00003 0.32263 D78 -1.75059 0.00001 0.00000 0.00021 0.00021 -1.75037 D79 2.33072 0.00000 0.00000 -0.00004 -0.00004 2.33068 D80 -0.32310 0.00000 0.00000 0.00047 0.00047 -0.32263 D81 1.74994 0.00000 0.00000 0.00043 0.00043 1.75037 D82 -2.33126 0.00000 0.00000 0.00057 0.00057 -2.33068 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001543 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-8.651801D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -DE/DX = 0.0 ! ! R2 R(1,4) 1.342 -DE/DX = 0.0001 ! ! R3 R(1,22) 1.0781 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5539 -DE/DX = -0.0001 ! ! R5 R(2,10) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5507 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5177 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5538 -DE/DX = -0.0001 ! ! R9 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5507 -DE/DX = 0.0 ! ! R11 R(4,23) 1.0781 -DE/DX = 0.0 ! ! R12 R(5,6) 1.1069 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5574 -DE/DX = 0.0 ! ! R14 R(5,18) 1.4438 -DE/DX = 0.0 ! ! R15 R(7,8) 1.1069 -DE/DX = 0.0 ! ! R16 R(7,17) 1.4438 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1048 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1036 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5442 -DE/DX = 0.0 ! ! R20 R(14,15) 1.1048 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1036 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4386 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4386 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0991 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5809 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.1771 -DE/DX = 0.0 ! ! A3 A(4,1,22) 126.2352 -DE/DX = 0.0 ! ! A4 A(1,2,5) 105.7311 -DE/DX = 0.0 ! ! A5 A(1,2,10) 113.1436 -DE/DX = 0.0 ! ! A6 A(1,2,14) 107.3628 -DE/DX = 0.0 ! ! A7 A(5,2,10) 110.4633 -DE/DX = 0.0 ! ! A8 A(5,2,14) 109.2957 -DE/DX = 0.0 ! ! A9 A(10,2,14) 110.6495 -DE/DX = 0.0 ! ! A10 A(4,3,7) 105.7378 -DE/DX = 0.0 ! ! A11 A(4,3,9) 113.1406 -DE/DX = 0.0 ! ! A12 A(4,3,11) 107.3639 -DE/DX = 0.0 ! ! A13 A(7,3,9) 110.4662 -DE/DX = 0.0 ! ! A14 A(7,3,11) 109.2874 -DE/DX = 0.0 ! ! A15 A(9,3,11) 110.6501 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5821 -DE/DX = 0.0 ! ! A17 A(1,4,23) 126.2353 -DE/DX = 0.0 ! ! A18 A(3,4,23) 119.1756 -DE/DX = 0.0 ! ! A19 A(2,5,6) 111.7763 -DE/DX = 0.0 ! ! A20 A(2,5,7) 109.6928 -DE/DX = 0.0 ! ! A21 A(2,5,18) 111.7857 -DE/DX = 0.0 ! ! A22 A(6,5,7) 114.1266 -DE/DX = 0.0 ! ! A23 A(6,5,18) 103.9546 -DE/DX = 0.0 ! ! A24 A(7,5,18) 105.2181 -DE/DX = 0.0 ! ! A25 A(3,7,5) 109.6945 -DE/DX = 0.0 ! ! A26 A(3,7,8) 111.7902 -DE/DX = 0.0 ! ! A27 A(3,7,17) 111.7683 -DE/DX = 0.0 ! ! A28 A(5,7,8) 114.1219 -DE/DX = 0.0 ! ! A29 A(5,7,17) 105.2212 -DE/DX = 0.0 ! ! A30 A(8,7,17) 103.9561 -DE/DX = 0.0 ! ! A31 A(3,11,12) 109.2649 -DE/DX = 0.0 ! ! A32 A(3,11,13) 109.5282 -DE/DX = 0.0 ! ! A33 A(3,11,14) 109.9945 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.5113 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.937 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.5337 -DE/DX = 0.0 ! ! A37 A(2,14,11) 109.9957 -DE/DX = 0.0 ! ! A38 A(2,14,15) 109.2689 -DE/DX = 0.0 ! ! A39 A(2,14,16) 109.5275 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.9374 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.5321 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.5079 -DE/DX = 0.0 ! ! A43 A(7,17,19) 109.4704 -DE/DX = 0.0 ! ! A44 A(5,18,19) 109.4715 -DE/DX = 0.0 ! ! A45 A(17,19,18) 107.1704 -DE/DX = 0.0 ! ! A46 A(17,19,20) 109.546 -DE/DX = 0.0 ! ! A47 A(17,19,21) 107.3519 -DE/DX = 0.0 ! ! A48 A(18,19,20) 109.5592 -DE/DX = 0.0 ! ! A49 A(18,19,21) 107.3483 -DE/DX = 0.0 ! ! A50 A(20,19,21) 115.5269 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -59.0735 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 179.9025 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 57.5267 -DE/DX = 0.0 ! ! D4 D(22,1,2,5) 121.813 -DE/DX = 0.0 ! ! D5 D(22,1,2,10) 0.7889 -DE/DX = 0.0 ! ! D6 D(22,1,2,14) -121.5869 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0098 -DE/DX = 0.0 ! ! D8 D(2,1,4,23) -179.0342 -DE/DX = 0.0 ! ! D9 D(22,1,4,3) 179.0306 -DE/DX = 0.0 ! ! D10 D(22,1,4,23) 0.0062 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -71.6563 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 55.9685 -DE/DX = 0.0 ! ! D13 D(1,2,5,18) 172.2827 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) 51.0914 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.7163 -DE/DX = 0.0 ! ! D16 D(10,2,5,18) -64.9695 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 173.0598 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -59.3154 -DE/DX = 0.0 ! ! D19 D(14,2,5,18) 56.9989 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -54.7174 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -176.7262 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 66.9551 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 59.5152 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -62.4935 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -178.8123 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) -178.6286 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 59.3627 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -56.9561 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 59.081 -DE/DX = 0.0 ! ! D30 D(7,3,4,23) -121.8202 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -179.8887 -DE/DX = 0.0 ! ! D32 D(9,3,4,23) -0.7899 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -57.5135 -DE/DX = 0.0 ! ! D34 D(11,3,4,23) 121.5854 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -55.9375 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 71.6932 -DE/DX = 0.0 ! ! D37 D(4,3,7,17) -172.2462 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -178.6874 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) -51.0567 -DE/DX = 0.0 ! ! D40 D(9,3,7,17) 65.0039 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 59.3471 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -173.0222 -DE/DX = 0.0 ! ! D43 D(11,3,7,17) -56.9616 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 176.7261 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -66.9529 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 54.7214 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 62.4893 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 178.8102 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -59.5155 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -59.3655 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 56.9555 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) 178.6298 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) -0.0223 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) -126.341 -DE/DX = 0.0 ! ! D55 D(2,5,7,17) 120.3495 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) 126.2799 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) -0.0388 -DE/DX = 0.0 ! ! D58 D(6,5,7,17) -113.3483 -DE/DX = 0.0 ! ! D59 D(18,5,7,3) -120.4121 -DE/DX = 0.0 ! ! D60 D(18,5,7,8) 113.2693 -DE/DX = 0.0 ! ! D61 D(18,5,7,17) -0.0403 -DE/DX = 0.0 ! ! D62 D(2,5,18,19) -107.7111 -DE/DX = 0.0 ! ! D63 D(6,5,18,19) 131.5596 -DE/DX = 0.0 ! ! D64 D(7,5,18,19) 11.2889 -DE/DX = 0.0 ! ! D65 D(3,7,17,19) 107.7726 -DE/DX = 0.0 ! ! D66 D(5,7,17,19) -11.2221 -DE/DX = 0.0 ! ! D67 D(8,7,17,19) -131.4897 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) -0.0048 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 121.0077 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -121.0768 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -121.0112 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 0.0013 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 117.9169 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 121.0682 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -117.9192 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) -0.0037 -DE/DX = 0.0 ! ! D77 D(7,17,19,18) 18.4835 -DE/DX = 0.0 ! ! D78 D(7,17,19,20) -100.3013 -DE/DX = 0.0 ! ! D79 D(7,17,19,21) 133.5402 -DE/DX = 0.0 ! ! D80 D(5,18,19,17) -18.5121 -DE/DX = 0.0 ! ! D81 D(5,18,19,20) 100.2643 -DE/DX = 0.0 ! ! 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8,0.00000196,0.00001562,0.00001660,-0.00000258,0.00001378,0.00000717,0 .00001217,0.00001167,0.00002051,0.00001254,0.00002347,-0.00000758,0.00 001673|||@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 16:02:03 2018.