Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12532. 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 18-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_P_finaloptmin _B3LYP.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.55014 1.74785 0. C 2.45072 1.21751 -1.4539 C 2.45072 3.82232 -1.45392 C 2.55014 3.29201 -0.00001 H 1.70346 1.36065 0.59256 H 3.46882 1.3531 0.46983 H 1.70346 3.67922 0.59254 H 3.46882 3.68677 0.46981 C 1.2223 1.84888 -2.08312 H 0.44176 1.21163 -2.46673 C 1.22229 3.19094 -2.08313 H 0.44176 3.82818 -2.46676 H 2.42537 4.9291 -1.46508 H 2.42538 0.11073 -1.46503 C 3.66142 1.74118 -2.27509 H 3.69964 1.28886 -3.28444 C 3.66142 3.29865 -2.2751 H 3.69964 3.75095 -3.28446 C 5.5384 2.51992 -1.08775 H 6.59341 2.51992 -1.39706 H 5.36281 2.51992 -0.00274 O 4.91907 1.36214 -1.6755 O 4.91906 3.67769 -1.6755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 estimate D2E/DX2 ! ! R2 R(1,4) 1.5442 estimate D2E/DX2 ! ! R3 R(1,5) 1.1036 estimate D2E/DX2 ! ! R4 R(1,6) 1.1048 estimate D2E/DX2 ! ! R5 R(2,9) 1.5178 estimate D2E/DX2 ! ! R6 R(2,14) 1.1071 estimate D2E/DX2 ! ! R7 R(2,15) 1.5538 estimate D2E/DX2 ! ! R8 R(3,4) 1.5508 estimate D2E/DX2 ! ! R9 R(3,11) 1.5178 estimate D2E/DX2 ! ! R10 R(3,13) 1.1071 estimate D2E/DX2 ! ! R11 R(3,17) 1.5538 estimate D2E/DX2 ! ! R12 R(4,7) 1.1036 estimate D2E/DX2 ! ! R13 R(4,8) 1.1048 estimate D2E/DX2 ! ! R14 R(9,10) 1.0782 estimate D2E/DX2 ! ! R15 R(9,11) 1.3421 estimate D2E/DX2 ! ! R16 R(11,12) 1.0782 estimate D2E/DX2 ! ! R17 R(15,16) 1.1067 estimate D2E/DX2 ! ! R18 R(15,17) 1.5575 estimate D2E/DX2 ! ! R19 R(15,22) 1.4439 estimate D2E/DX2 ! ! R20 R(17,18) 1.1067 estimate D2E/DX2 ! ! R21 R(17,23) 1.4439 estimate D2E/DX2 ! ! R22 R(19,20) 1.0994 estimate D2E/DX2 ! ! R23 R(19,21) 1.0991 estimate D2E/DX2 ! ! R24 R(19,22) 1.4386 estimate D2E/DX2 ! ! R25 R(19,23) 1.4386 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.997 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.5248 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.2577 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.5397 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.9356 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.5145 estimate D2E/DX2 ! ! A7 A(1,2,9) 107.3554 estimate D2E/DX2 ! ! A8 A(1,2,14) 110.657 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.2851 estimate D2E/DX2 ! ! A10 A(9,2,14) 113.1512 estimate D2E/DX2 ! ! A11 A(9,2,15) 105.7443 estimate D2E/DX2 ! ! A12 A(14,2,15) 110.4528 estimate D2E/DX2 ! ! A13 A(4,3,11) 107.3555 estimate D2E/DX2 ! ! A14 A(4,3,13) 110.657 estimate D2E/DX2 ! ! A15 A(4,3,17) 109.2848 estimate D2E/DX2 ! ! A16 A(11,3,13) 113.1512 estimate D2E/DX2 ! ! A17 A(11,3,17) 105.7443 estimate D2E/DX2 ! ! A18 A(13,3,17) 110.4527 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.9971 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.5397 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.9356 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.5248 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.2576 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.5145 estimate D2E/DX2 ! ! A25 A(2,9,10) 119.1809 estimate D2E/DX2 ! ! A26 A(2,9,11) 114.582 estimate D2E/DX2 ! ! A27 A(10,9,11) 126.2305 estimate D2E/DX2 ! ! A28 A(3,11,9) 114.582 estimate D2E/DX2 ! ! A29 A(3,11,12) 119.1809 estimate D2E/DX2 ! ! A30 A(9,11,12) 126.2305 estimate D2E/DX2 ! ! A31 A(2,15,16) 111.7874 estimate D2E/DX2 ! ! A32 A(2,15,17) 109.6955 estimate D2E/DX2 ! ! A33 A(2,15,22) 111.7608 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.1227 estimate D2E/DX2 ! ! A35 A(16,15,22) 103.9667 estimate D2E/DX2 ! ! A36 A(17,15,22) 105.2191 estimate D2E/DX2 ! ! A37 A(3,17,15) 109.6955 estimate D2E/DX2 ! ! A38 A(3,17,18) 111.7876 estimate D2E/DX2 ! ! A39 A(3,17,23) 111.7604 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.1227 estimate D2E/DX2 ! ! A41 A(15,17,23) 105.2192 estimate D2E/DX2 ! ! A42 A(18,17,23) 103.9669 estimate D2E/DX2 ! ! A43 A(20,19,21) 115.5324 estimate D2E/DX2 ! ! A44 A(20,19,22) 107.3487 estimate D2E/DX2 ! ! A45 A(20,19,23) 107.3489 estimate D2E/DX2 ! ! A46 A(21,19,22) 109.5446 estimate D2E/DX2 ! ! A47 A(21,19,23) 109.5445 estimate D2E/DX2 ! ! A48 A(22,19,23) 107.1848 estimate D2E/DX2 ! ! A49 A(15,22,19) 109.4736 estimate D2E/DX2 ! ! A50 A(17,23,19) 109.4736 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -54.723 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -178.6433 estimate D2E/DX2 ! ! D3 D(4,1,2,15) 59.5159 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 66.9582 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -56.9621 estimate D2E/DX2 ! ! D6 D(5,1,2,15) -178.803 estimate D2E/DX2 ! ! D7 D(6,1,2,9) -176.723 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 59.3567 estimate D2E/DX2 ! ! D9 D(6,1,2,15) -62.4841 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0002 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 121.0746 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.9979 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -121.0743 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0002 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 117.9277 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.9983 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -117.9273 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0002 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -121.6005 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 57.5233 estimate D2E/DX2 ! ! D21 D(14,2,9,10) 0.7843 estimate D2E/DX2 ! ! D22 D(14,2,9,11) 179.9081 estimate D2E/DX2 ! ! D23 D(15,2,9,10) 121.8085 estimate D2E/DX2 ! ! D24 D(15,2,9,11) -59.0677 estimate D2E/DX2 ! ! D25 D(1,2,15,16) 173.0381 estimate D2E/DX2 ! ! D26 D(1,2,15,17) -59.3316 estimate D2E/DX2 ! ! D27 D(1,2,15,22) 56.9708 estimate D2E/DX2 ! ! D28 D(9,2,15,16) -71.6849 estimate D2E/DX2 ! ! D29 D(9,2,15,17) 55.9454 estimate D2E/DX2 ! ! D30 D(9,2,15,22) 172.2478 estimate D2E/DX2 ! ! D31 D(14,2,15,16) 51.0743 estimate D2E/DX2 ! ! D32 D(14,2,15,17) 178.7046 estimate D2E/DX2 ! ! D33 D(14,2,15,22) -64.9931 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 54.7227 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -66.9585 estimate D2E/DX2 ! ! D36 D(11,3,4,8) 176.7227 estimate D2E/DX2 ! ! D37 D(13,3,4,1) 178.6431 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 56.9619 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -59.3569 estimate D2E/DX2 ! ! D40 D(17,3,4,1) -59.5162 estimate D2E/DX2 ! ! D41 D(17,3,4,7) 178.8026 estimate D2E/DX2 ! ! D42 D(17,3,4,8) 62.4838 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -57.5229 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 121.6007 estimate D2E/DX2 ! ! D45 D(13,3,11,9) -179.9079 estimate D2E/DX2 ! ! D46 D(13,3,11,12) -0.7842 estimate D2E/DX2 ! ! D47 D(17,3,11,9) 59.0678 estimate D2E/DX2 ! ! D48 D(17,3,11,12) -121.8085 estimate D2E/DX2 ! ! D49 D(4,3,17,15) 59.332 estimate D2E/DX2 ! ! D50 D(4,3,17,18) -173.0375 estimate D2E/DX2 ! ! D51 D(4,3,17,23) -56.9701 estimate D2E/DX2 ! ! D52 D(11,3,17,15) -55.9451 estimate D2E/DX2 ! ! D53 D(11,3,17,18) 71.6853 estimate D2E/DX2 ! ! D54 D(11,3,17,23) -172.2472 estimate D2E/DX2 ! ! D55 D(13,3,17,15) -178.7043 estimate D2E/DX2 ! ! D56 D(13,3,17,18) -51.0738 estimate D2E/DX2 ! ! D57 D(13,3,17,23) 64.9936 estimate D2E/DX2 ! ! D58 D(2,9,11,3) -0.0002 estimate D2E/DX2 ! ! D59 D(2,9,11,12) -179.0516 estimate D2E/DX2 ! ! D60 D(10,9,11,3) 179.0515 estimate D2E/DX2 ! ! D61 D(10,9,11,12) 0.0 estimate D2E/DX2 ! ! D62 D(2,15,17,3) -0.0003 estimate D2E/DX2 ! ! D63 D(2,15,17,18) -126.3168 estimate D2E/DX2 ! ! D64 D(2,15,17,23) 120.3616 estimate D2E/DX2 ! ! D65 D(16,15,17,3) 126.316 estimate D2E/DX2 ! ! D66 D(16,15,17,18) -0.0005 estimate D2E/DX2 ! ! D67 D(16,15,17,23) -113.3221 estimate D2E/DX2 ! ! D68 D(22,15,17,3) -120.3626 estimate D2E/DX2 ! ! D69 D(22,15,17,18) 113.3209 estimate D2E/DX2 ! ! D70 D(22,15,17,23) -0.0007 estimate D2E/DX2 ! ! D71 D(2,15,22,19) -107.7656 estimate D2E/DX2 ! ! D72 D(16,15,22,19) 131.4974 estimate D2E/DX2 ! ! D73 D(17,15,22,19) 11.225 estimate D2E/DX2 ! ! D74 D(3,17,23,19) 107.7666 estimate D2E/DX2 ! ! D75 D(15,17,23,19) -11.2238 estimate D2E/DX2 ! ! D76 D(18,17,23,19) -131.4963 estimate D2E/DX2 ! ! D77 D(20,19,22,15) -133.512 estimate D2E/DX2 ! ! D78 D(21,19,22,15) 100.3258 estimate D2E/DX2 ! ! D79 D(23,19,22,15) -18.4491 estimate D2E/DX2 ! ! D80 D(20,19,23,17) 133.5114 estimate D2E/DX2 ! ! D81 D(21,19,23,17) -100.3263 estimate D2E/DX2 ! ! D82 D(22,19,23,17) 18.4486 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550143 1.747851 0.000000 2 6 0 2.450722 1.217510 -1.453897 3 6 0 2.450716 3.822323 -1.453921 4 6 0 2.550142 3.292008 -0.000014 5 1 0 1.703456 1.360651 0.592560 6 1 0 3.468817 1.353099 0.469833 7 1 0 1.703457 3.679218 0.592541 8 1 0 3.468817 3.686771 0.469808 9 6 0 1.222296 1.848879 -2.083116 10 1 0 0.441764 1.211630 -2.466733 11 6 0 1.222294 3.190938 -2.083130 12 1 0 0.441761 3.828177 -2.466760 13 1 0 2.425365 4.929097 -1.465078 14 1 0 2.425375 0.110735 -1.465034 15 6 0 3.661420 1.741177 -2.275088 16 1 0 3.699635 1.288859 -3.284443 17 6 0 3.661419 3.298646 -2.275099 18 1 0 3.699643 3.750949 -3.284458 19 6 0 5.538400 2.519919 -1.087753 20 1 0 6.593413 2.519921 -1.397061 21 1 0 5.362814 2.519919 -0.002737 22 8 0 4.919072 1.362140 -1.675496 23 8 0 4.919064 3.677694 -1.675496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550794 0.000000 3 C 2.535193 2.604813 0.000000 4 C 1.544157 2.535193 1.550795 0.000000 5 H 1.103599 2.183319 3.287295 2.190470 0.000000 6 H 1.104778 2.180743 3.291569 2.196381 1.769638 7 H 2.190470 3.287297 2.183319 1.103598 2.318567 8 H 2.196382 3.291566 2.180742 1.104778 2.922739 9 C 2.472399 1.517753 2.408191 2.860963 2.762087 10 H 3.289007 2.249841 3.446360 3.854599 3.312604 11 C 2.860964 2.408192 1.517752 2.472401 3.277314 12 H 3.854599 3.446360 2.249839 3.289009 4.127953 13 H 3.504618 3.711690 1.107121 2.200464 4.181965 14 H 2.200464 1.107121 3.711691 3.504618 2.513394 15 C 2.531997 1.553825 2.543873 2.969171 3.493112 16 H 3.509925 2.217154 3.365865 4.015148 4.361311 17 C 2.969171 2.543872 1.553825 2.531994 3.976545 18 H 4.015148 3.365868 2.217156 3.509922 4.972882 19 C 3.272457 3.371066 3.371072 3.272458 4.344439 20 H 4.346942 4.342971 4.342974 4.346941 5.405014 21 H 2.916713 3.504628 3.504641 2.916719 3.884480 22 O 2.927095 2.482494 3.492045 3.484747 3.935005 23 O 3.484733 3.492037 2.482490 2.927078 4.566498 6 7 8 9 10 6 H 0.000000 7 H 2.922735 0.000000 8 H 2.333672 1.769637 0.000000 9 C 3.436598 3.277316 3.865504 0.000000 10 H 4.219773 4.127956 4.890056 1.078183 0.000000 11 C 3.865506 2.762092 3.436598 1.342059 2.161952 12 H 4.890057 3.312610 4.219774 2.161952 2.616547 13 H 4.197670 2.513393 2.525064 3.364088 4.330998 14 H 2.525064 4.181967 4.197668 2.202401 2.479936 15 C 2.778901 3.976546 3.369998 2.449036 3.268537 16 H 3.761913 4.972881 4.460679 2.809629 3.359812 17 C 3.370000 3.493109 2.778894 2.843941 3.841684 18 H 4.460680 4.361310 3.761903 3.346392 4.210771 19 C 2.840901 4.344439 2.840900 4.479933 5.439568 20 H 3.822286 5.405012 3.822282 5.456177 6.379546 21 H 2.274207 3.884485 2.274218 4.682111 5.656822 22 O 2.589548 4.566511 3.479868 3.750896 4.549175 23 O 3.479856 3.934987 2.589523 4.144492 5.172402 11 12 13 14 15 11 C 0.000000 12 H 1.078182 0.000000 13 H 2.202400 2.479935 0.000000 14 H 3.364089 4.330999 4.818362 0.000000 15 C 2.843939 3.841681 3.513799 2.200531 0.000000 16 H 3.346383 4.210758 4.264409 2.514352 1.106729 17 C 2.449037 3.268537 2.200530 3.513799 1.557469 18 H 2.809637 3.359820 2.514351 4.264413 2.249327 19 C 4.479934 5.439571 3.954428 3.954419 2.353563 20 H 5.456178 6.379546 4.814705 4.814700 3.158157 21 H 4.682116 5.656829 4.070772 4.070753 2.943596 22 O 4.144495 5.172403 4.357296 2.798005 1.443907 23 O 3.750894 4.549174 2.798003 4.357290 2.385640 16 17 18 19 20 16 H 0.000000 17 C 2.249329 0.000000 18 H 2.462090 1.106727 0.000000 19 C 3.118014 2.353564 3.118008 0.000000 20 H 3.667653 3.158156 3.667643 1.099420 0.000000 21 H 3.879596 2.943601 3.879596 1.099132 1.859708 22 O 2.020175 2.385638 3.127647 1.438562 2.054605 23 O 3.127659 1.443909 2.020176 1.438562 2.054607 21 22 23 21 H 0.000000 22 O 2.082182 0.000000 23 O 2.082181 2.315554 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693573 0.772066 1.424239 2 6 0 0.792994 1.302407 -0.029658 3 6 0 0.793000 -1.302406 -0.029682 4 6 0 0.693574 -0.772091 1.424225 5 1 0 1.540260 1.159266 2.016799 6 1 0 -0.225101 1.166818 1.894072 7 1 0 1.540259 -1.159301 2.016780 8 1 0 -0.225101 -1.166854 1.894047 9 6 0 2.021420 0.671038 -0.658877 10 1 0 2.801952 1.308287 -1.042494 11 6 0 2.021422 -0.671021 -0.658891 12 1 0 2.801955 -1.308260 -1.042521 13 1 0 0.818351 -2.409180 -0.040839 14 1 0 0.818341 2.409182 -0.040795 15 6 0 -0.417704 0.778740 -0.850849 16 1 0 -0.455919 1.231058 -1.860204 17 6 0 -0.417703 -0.778729 -0.850860 18 1 0 -0.455927 -1.231032 -1.860219 19 6 0 -2.294684 -0.000002 0.336486 20 1 0 -3.349697 -0.000004 0.027178 21 1 0 -2.119098 -0.000002 1.421502 22 8 0 -1.675356 1.157777 -0.251257 23 8 0 -1.675348 -1.157777 -0.251257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948895 1.1848355 1.0821043 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1256053708 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580172075 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14762 -10.27741 -10.24074 -10.24056 Alpha occ. eigenvalues -- -10.19397 -10.19394 -10.18546 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06637 -0.98002 -0.86153 -0.74916 Alpha occ. eigenvalues -- -0.74810 -0.74031 -0.63807 -0.61420 -0.59073 Alpha occ. eigenvalues -- -0.58675 -0.52512 -0.50801 -0.49502 -0.47924 Alpha occ. eigenvalues -- -0.44839 -0.43075 -0.42883 -0.40656 -0.40353 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37262 -0.35266 -0.32931 Alpha occ. eigenvalues -- -0.32197 -0.30264 -0.30193 -0.26082 -0.25983 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07741 0.09617 0.10963 0.12297 Alpha virt. eigenvalues -- 0.13056 0.13834 0.14129 0.15495 0.17104 Alpha virt. eigenvalues -- 0.17110 0.17182 0.19825 0.20076 0.21003 Alpha virt. eigenvalues -- 0.21292 0.22473 0.22575 0.24147 0.24394 Alpha virt. eigenvalues -- 0.25303 0.27974 0.31420 0.34448 0.39518 Alpha virt. eigenvalues -- 0.42257 0.48623 0.49997 0.51477 0.53133 Alpha virt. eigenvalues -- 0.54809 0.55665 0.56261 0.59279 0.59884 Alpha virt. eigenvalues -- 0.60435 0.62279 0.63955 0.64067 0.66154 Alpha virt. eigenvalues -- 0.67636 0.67879 0.71029 0.71286 0.76817 Alpha virt. eigenvalues -- 0.79115 0.80529 0.80978 0.82926 0.83010 Alpha virt. eigenvalues -- 0.83962 0.84421 0.85293 0.85983 0.86571 Alpha virt. eigenvalues -- 0.88000 0.89806 0.91347 0.91365 0.93357 Alpha virt. eigenvalues -- 0.93761 0.94216 0.96162 1.03117 1.03664 Alpha virt. eigenvalues -- 1.07408 1.10334 1.11334 1.16166 1.17368 Alpha virt. eigenvalues -- 1.20414 1.22194 1.25954 1.30556 1.33183 Alpha virt. eigenvalues -- 1.37712 1.39370 1.49000 1.49428 1.53743 Alpha virt. eigenvalues -- 1.58193 1.58960 1.63593 1.64063 1.67747 Alpha virt. eigenvalues -- 1.69804 1.71822 1.73113 1.76142 1.77602 Alpha virt. eigenvalues -- 1.79276 1.82327 1.82691 1.86575 1.89710 Alpha virt. eigenvalues -- 1.92380 1.93219 1.96645 1.99088 2.00896 Alpha virt. eigenvalues -- 2.02535 2.04852 2.05059 2.07261 2.10156 Alpha virt. eigenvalues -- 2.11852 2.12467 2.18815 2.19877 2.20259 Alpha virt. eigenvalues -- 2.23601 2.25154 2.30640 2.35094 2.37156 Alpha virt. eigenvalues -- 2.38492 2.40628 2.42822 2.43778 2.44721 Alpha virt. eigenvalues -- 2.47302 2.53449 2.57486 2.60870 2.66161 Alpha virt. eigenvalues -- 2.66687 2.69708 2.69728 2.73103 2.77425 Alpha virt. eigenvalues -- 2.78656 2.82343 2.87190 2.89516 2.91321 Alpha virt. eigenvalues -- 2.99831 3.15205 3.99732 4.17095 4.18437 Alpha virt. eigenvalues -- 4.26438 4.28149 4.41674 4.42829 4.55712 Alpha virt. eigenvalues -- 4.56496 4.70937 5.02846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092604 0.345121 -0.039864 0.356053 0.368143 0.360271 2 C 0.345121 5.068143 0.008549 -0.039864 -0.030136 -0.033153 3 C -0.039864 0.008549 5.068141 0.345121 0.001718 0.001512 4 C 0.356053 -0.039864 0.345121 5.092605 -0.031222 -0.034268 5 H 0.368143 -0.030136 0.001718 -0.031222 0.593573 -0.035496 6 H 0.360271 -0.033153 0.001512 -0.034268 -0.035496 0.592678 7 H -0.031222 0.001718 -0.030136 0.368143 -0.011334 0.004334 8 H -0.034268 0.001512 -0.033153 0.360271 0.004334 -0.010887 9 C -0.027298 0.343018 -0.049411 -0.034157 -0.004724 0.005231 10 H 0.003722 -0.044063 0.005331 -0.000178 0.000542 -0.000204 11 C -0.034157 -0.049411 0.343019 -0.027298 0.002035 0.000926 12 H -0.000178 0.005331 -0.044063 0.003722 -0.000009 0.000021 13 H 0.005116 -0.000038 0.369550 -0.040281 -0.000147 -0.000133 14 H -0.040281 0.369550 -0.000038 0.005116 -0.002429 -0.001190 15 C -0.025012 0.344453 -0.046600 -0.024026 0.004389 -0.010012 16 H 0.005562 -0.057171 0.003152 0.000035 -0.000132 0.000240 17 C -0.024026 -0.046600 0.344453 -0.025012 0.000180 0.002703 18 H 0.000035 0.003152 -0.057171 0.005562 0.000008 -0.000033 19 C 0.000533 0.000734 0.000735 0.000533 0.000028 -0.000876 20 H 0.000144 -0.000398 -0.000398 0.000144 -0.000002 0.000142 21 H -0.000999 0.002592 0.002592 -0.000999 0.000003 0.000133 22 O -0.002142 -0.046729 -0.001101 0.000941 0.000184 0.010291 23 O 0.000941 -0.001102 -0.046730 -0.002143 -0.000018 -0.000406 7 8 9 10 11 12 1 C -0.031222 -0.034268 -0.027298 0.003722 -0.034157 -0.000178 2 C 0.001718 0.001512 0.343018 -0.044063 -0.049411 0.005331 3 C -0.030136 -0.033153 -0.049411 0.005331 0.343019 -0.044063 4 C 0.368143 0.360271 -0.034157 -0.000178 -0.027298 0.003722 5 H -0.011334 0.004334 -0.004724 0.000542 0.002035 -0.000009 6 H 0.004334 -0.010887 0.005231 -0.000204 0.000926 0.000021 7 H 0.593574 -0.035496 0.002035 -0.000009 -0.004724 0.000542 8 H -0.035496 0.592677 0.000926 0.000021 0.005231 -0.000204 9 C 0.002035 0.000926 4.984003 0.367384 0.652723 -0.047088 10 H -0.000009 0.000021 0.367384 0.592857 -0.047088 -0.006087 11 C -0.004724 0.005231 0.652723 -0.047088 4.984001 0.367384 12 H 0.000542 -0.000204 -0.047088 -0.006087 0.367384 0.592857 13 H -0.002429 -0.001190 0.006465 -0.000115 -0.033896 -0.006158 14 H -0.000147 -0.000133 -0.033896 -0.006158 0.006465 -0.000115 15 C 0.000180 0.002703 -0.036261 0.002530 -0.016828 -0.000007 16 H 0.000008 -0.000033 0.001914 0.000256 0.001162 0.000006 17 C 0.004389 -0.010013 -0.016828 -0.000007 -0.036261 0.002530 18 H -0.000132 0.000240 0.001162 0.000006 0.001914 0.000256 19 C 0.000028 -0.000876 -0.000136 0.000001 -0.000136 0.000001 20 H -0.000002 0.000142 0.000015 0.000000 0.000015 0.000000 21 H 0.000003 0.000133 -0.000114 0.000001 -0.000114 0.000001 22 O -0.000018 -0.000406 0.002648 -0.000059 0.000857 0.000003 23 O 0.000184 0.010292 0.000857 0.000003 0.002648 -0.000059 13 14 15 16 17 18 1 C 0.005116 -0.040281 -0.025012 0.005562 -0.024026 0.000035 2 C -0.000038 0.369550 0.344453 -0.057171 -0.046600 0.003152 3 C 0.369550 -0.000038 -0.046600 0.003152 0.344453 -0.057171 4 C -0.040281 0.005116 -0.024026 0.000035 -0.025012 0.005562 5 H -0.000147 -0.002429 0.004389 -0.000132 0.000180 0.000008 6 H -0.000133 -0.001190 -0.010012 0.000240 0.002703 -0.000033 7 H -0.002429 -0.000147 0.000180 0.000008 0.004389 -0.000132 8 H -0.001190 -0.000133 0.002703 -0.000033 -0.010013 0.000240 9 C 0.006465 -0.033896 -0.036261 0.001914 -0.016828 0.001162 10 H -0.000115 -0.006158 0.002530 0.000256 -0.000007 0.000006 11 C -0.033896 0.006465 -0.016828 0.001162 -0.036261 0.001914 12 H -0.006158 -0.000115 -0.000007 0.000006 0.002530 0.000256 13 H 0.608500 0.000001 0.005106 -0.000130 -0.035572 -0.004830 14 H 0.000001 0.608500 -0.035572 -0.004830 0.005106 -0.000130 15 C 0.005106 -0.035572 4.901047 0.374889 0.326146 -0.034083 16 H -0.000130 -0.004830 0.374889 0.607806 -0.034083 -0.005353 17 C -0.035572 0.005106 0.326146 -0.034083 4.901049 0.374889 18 H -0.004830 -0.000130 -0.034083 -0.005353 0.374889 0.607806 19 C -0.000360 -0.000360 -0.053668 0.005781 -0.053668 0.005781 20 H -0.000002 -0.000002 0.002737 0.000197 0.002737 0.000197 21 H 0.000075 0.000075 0.002400 -0.000562 0.002400 -0.000562 22 O -0.000068 0.000922 0.219218 -0.044310 -0.031241 0.002535 23 O 0.000922 -0.000068 -0.031240 0.002535 0.219217 -0.044310 19 20 21 22 23 1 C 0.000533 0.000144 -0.000999 -0.002142 0.000941 2 C 0.000734 -0.000398 0.002592 -0.046729 -0.001102 3 C 0.000735 -0.000398 0.002592 -0.001101 -0.046730 4 C 0.000533 0.000144 -0.000999 0.000941 -0.002143 5 H 0.000028 -0.000002 0.000003 0.000184 -0.000018 6 H -0.000876 0.000142 0.000133 0.010291 -0.000406 7 H 0.000028 -0.000002 0.000003 -0.000018 0.000184 8 H -0.000876 0.000142 0.000133 -0.000406 0.010292 9 C -0.000136 0.000015 -0.000114 0.002648 0.000857 10 H 0.000001 0.000000 0.000001 -0.000059 0.000003 11 C -0.000136 0.000015 -0.000114 0.000857 0.002648 12 H 0.000001 0.000000 0.000001 0.000003 -0.000059 13 H -0.000360 -0.000002 0.000075 -0.000068 0.000922 14 H -0.000360 -0.000002 0.000075 0.000922 -0.000068 15 C -0.053668 0.002737 0.002400 0.219218 -0.031240 16 H 0.005781 0.000197 -0.000562 -0.044310 0.002535 17 C -0.053668 0.002737 0.002400 -0.031241 0.219217 18 H 0.005781 0.000197 -0.000562 0.002535 -0.044310 19 C 4.660950 0.371793 0.347661 0.254734 0.254734 20 H 0.371793 0.604620 -0.062524 -0.034354 -0.034354 21 H 0.347661 -0.062524 0.684263 -0.052596 -0.052597 22 O 0.254734 -0.034354 -0.052596 8.286422 -0.046035 23 O 0.254734 -0.034354 -0.052597 -0.046035 8.286424 Mulliken charges: 1 1 C -0.278798 2 C -0.145210 3 C -0.145210 4 C -0.278798 5 H 0.140513 6 H 0.148177 7 H 0.140513 8 H 0.148178 9 C -0.118468 10 H 0.131316 11 C -0.118467 12 H 0.131316 13 H 0.129616 14 H 0.129616 15 C 0.127513 16 H 0.143062 17 C 0.127512 18 H 0.143063 19 C 0.206058 20 H 0.149153 21 H 0.128737 22 O -0.519695 23 O -0.519696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009892 2 C -0.015594 3 C -0.015593 4 C 0.009893 9 C 0.012848 11 C 0.012849 15 C 0.270575 17 C 0.270575 19 C 0.483947 22 O -0.519695 23 O -0.519696 Electronic spatial extent (au): = 1324.7006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3630 Y= 0.0000 Z= 0.1174 Tot= 1.3680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5430 YY= -66.7324 ZZ= -63.3255 XY= 0.0000 XZ= -2.0277 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3240 YY= -1.8655 ZZ= 1.5415 XY= 0.0000 XZ= -2.0277 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2882 YYY= 0.0001 ZZZ= -2.7000 XYY= 9.5742 XXY= -0.0001 XXZ= 1.7892 XZZ= -6.5558 YZZ= -0.0001 YYZ= -2.7134 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.8362 YYYY= -450.9237 ZZZZ= -383.4921 XXXY= 0.0003 XXXZ= -15.5642 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 8.5392 ZZZY= 0.0001 XXYY= -233.9912 XXZZ= -209.4159 YYZZ= -136.5646 XXYZ= 0.0001 YYXZ= -4.0885 ZZXY= -0.0001 N-N= 6.751256053708D+02 E-N=-2.515415619067D+03 KE= 4.958029907005D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003388836 -0.007562225 0.007560502 2 6 -0.002708523 -0.001783371 -0.004833859 3 6 -0.002707811 0.001782804 -0.004833945 4 6 0.003388780 0.007562688 0.007559918 5 1 0.003992278 0.000771851 -0.004260803 6 1 -0.005275275 0.001213873 -0.002939531 7 1 0.003991875 -0.000771875 -0.004260555 8 1 -0.005275362 -0.001214098 -0.002939576 9 6 0.004564789 0.001290943 0.002526396 10 1 -0.006955012 0.000394353 -0.003527071 11 6 0.004564899 -0.001291260 0.002526928 12 1 -0.006955381 -0.000394288 -0.003527162 13 1 0.000202927 -0.008640458 -0.001003492 14 1 0.000202924 0.008640849 -0.001003722 15 6 0.012797497 -0.007479607 0.002898327 16 1 -0.006815936 0.006244558 0.006209222 17 6 0.012797513 0.007479411 0.002900199 18 1 -0.006815937 -0.006243858 0.006208125 19 6 -0.018833481 -0.000000132 -0.023539688 20 1 -0.001359445 0.000000082 0.009518752 21 1 0.007517416 0.000000066 -0.000025711 22 8 0.003146159 0.013101437 0.004393697 23 8 0.003146271 -0.013101744 0.004393051 ------------------------------------------------------------------- Cartesian Forces: Max 0.023539688 RMS 0.006549198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013085061 RMS 0.003037933 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 --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05501 0.06858 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08375 Eigenvalues --- 0.08434 0.08737 0.09517 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12058 0.15986 0.15998 Eigenvalues --- 0.16291 0.18920 0.20783 0.23749 0.24145 Eigenvalues --- 0.25430 0.25781 0.27141 0.27707 0.27807 Eigenvalues --- 0.29933 0.32907 0.32907 0.32949 0.32949 Eigenvalues --- 0.33159 0.33159 0.33287 0.33287 0.33746 Eigenvalues --- 0.33778 0.36126 0.36215 0.36215 0.36261 Eigenvalues --- 0.39138 0.39355 0.50940 RFO step: Lambda=-7.82847509D-03 EMin= 3.62533983D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02388221 RMS(Int)= 0.00060904 Iteration 2 RMS(Cart)= 0.00054985 RMS(Int)= 0.00029780 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93058 -0.00019 0.00000 0.00110 0.00102 2.93159 R2 2.91803 0.00362 0.00000 0.01762 0.01739 2.93542 R3 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R4 2.08773 -0.00607 0.00000 -0.01788 -0.01788 2.06985 R5 2.86814 0.00117 0.00000 0.00193 0.00188 2.87002 R6 2.09216 -0.00863 0.00000 -0.02562 -0.02562 2.06653 R7 2.93630 -0.00194 0.00000 -0.00706 -0.00694 2.92936 R8 2.93058 -0.00019 0.00000 0.00110 0.00102 2.93159 R9 2.86814 0.00117 0.00000 0.00193 0.00188 2.87002 R10 2.09215 -0.00863 0.00000 -0.02562 -0.02562 2.06653 R11 2.93630 -0.00194 0.00000 -0.00706 -0.00694 2.92936 R12 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R13 2.08773 -0.00607 0.00000 -0.01788 -0.01788 2.06985 R14 2.03747 0.00606 0.00000 0.01637 0.01637 2.05384 R15 2.53612 -0.00452 0.00000 -0.01022 -0.01033 2.52579 R16 2.03747 0.00606 0.00000 0.01637 0.01637 2.05384 R17 2.09142 -0.00845 0.00000 -0.02505 -0.02505 2.06636 R18 2.94319 -0.00463 0.00000 -0.01543 -0.01525 2.92794 R19 2.72859 -0.00487 0.00000 -0.01192 -0.01197 2.71662 R20 2.09141 -0.00845 0.00000 -0.02505 -0.02505 2.06636 R21 2.72859 -0.00487 0.00000 -0.01193 -0.01197 2.71662 R22 2.07760 -0.00398 0.00000 -0.01153 -0.01153 2.06607 R23 2.07706 -0.00123 0.00000 -0.00355 -0.00355 2.07350 R24 2.71849 -0.01309 0.00000 -0.03317 -0.03303 2.68545 R25 2.71849 -0.01309 0.00000 -0.03317 -0.03303 2.68545 A1 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A2 1.91157 -0.00082 0.00000 -0.01314 -0.01310 1.89847 A3 1.90691 0.00013 0.00000 -0.00067 -0.00060 1.90630 A4 1.92928 0.00113 0.00000 0.00997 0.00989 1.93917 A5 1.93619 0.00126 0.00000 0.01247 0.01237 1.94856 A6 1.85903 -0.00024 0.00000 0.00185 0.00172 1.86075 A7 1.87371 0.00151 0.00000 0.01260 0.01262 1.88633 A8 1.93133 -0.00012 0.00000 0.00325 0.00314 1.93447 A9 1.90738 -0.00101 0.00000 -0.00726 -0.00728 1.90011 A10 1.97486 -0.00102 0.00000 -0.01287 -0.01284 1.96202 A11 1.84559 0.00090 0.00000 0.01519 0.01521 1.86079 A12 1.92776 -0.00021 0.00000 -0.01002 -0.01006 1.91770 A13 1.87371 0.00151 0.00000 0.01259 0.01262 1.88633 A14 1.93133 -0.00012 0.00000 0.00324 0.00314 1.93446 A15 1.90738 -0.00101 0.00000 -0.00725 -0.00728 1.90010 A16 1.97486 -0.00102 0.00000 -0.01287 -0.01284 1.96202 A17 1.84559 0.00090 0.00000 0.01519 0.01521 1.86080 A18 1.92776 -0.00021 0.00000 -0.01002 -0.01006 1.91770 A19 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A20 1.92928 0.00113 0.00000 0.00997 0.00989 1.93917 A21 1.93619 0.00126 0.00000 0.01247 0.01237 1.94856 A22 1.91157 -0.00082 0.00000 -0.01314 -0.01310 1.89847 A23 1.90691 0.00013 0.00000 -0.00067 -0.00060 1.90630 A24 1.85903 -0.00024 0.00000 0.00185 0.00172 1.86075 A25 2.08010 0.00510 0.00000 0.03286 0.03288 2.11298 A26 1.99983 -0.00018 0.00000 -0.00584 -0.00590 1.99393 A27 2.20314 -0.00492 0.00000 -0.02694 -0.02692 2.17621 A28 1.99983 -0.00018 0.00000 -0.00584 -0.00590 1.99394 A29 2.08010 0.00510 0.00000 0.03286 0.03288 2.11298 A30 2.20314 -0.00492 0.00000 -0.02695 -0.02692 2.17621 A31 1.95106 -0.00290 0.00000 -0.03698 -0.03839 1.91267 A32 1.91455 0.00027 0.00000 -0.00342 -0.00356 1.91099 A33 1.95059 0.00337 0.00000 0.03617 0.03607 1.98667 A34 1.99182 -0.00099 0.00000 -0.03063 -0.03176 1.96005 A35 1.81456 0.00220 0.00000 0.04215 0.04283 1.85739 A36 1.83642 -0.00156 0.00000 -0.00049 -0.00066 1.83576 A37 1.91455 0.00027 0.00000 -0.00342 -0.00356 1.91099 A38 1.95106 -0.00290 0.00000 -0.03698 -0.03839 1.91267 A39 1.95059 0.00337 0.00000 0.03618 0.03608 1.98666 A40 1.99182 -0.00099 0.00000 -0.03063 -0.03176 1.96005 A41 1.83642 -0.00156 0.00000 -0.00049 -0.00066 1.83576 A42 1.81456 0.00220 0.00000 0.04215 0.04283 1.85739 A43 2.01642 -0.00803 0.00000 -0.07547 -0.07540 1.94102 A44 1.87359 0.00158 0.00000 0.02212 0.02143 1.89502 A45 1.87359 0.00158 0.00000 0.02212 0.02143 1.89502 A46 1.91191 0.00110 0.00000 0.00981 0.00966 1.92157 A47 1.91191 0.00110 0.00000 0.00981 0.00966 1.92157 A48 1.87073 0.00349 0.00000 0.01805 0.01780 1.88853 A49 1.91067 -0.00019 0.00000 -0.00799 -0.00773 1.90295 A50 1.91067 -0.00019 0.00000 -0.00799 -0.00773 1.90295 D1 -0.95510 -0.00014 0.00000 -0.00553 -0.00567 -0.96077 D2 -3.11791 0.00020 0.00000 0.00002 -0.00013 -3.11804 D3 1.03875 0.00120 0.00000 0.01524 0.01516 1.05391 D4 1.16864 -0.00019 0.00000 -0.00833 -0.00834 1.16030 D5 -0.99418 0.00015 0.00000 -0.00278 -0.00280 -0.99697 D6 -3.12070 0.00115 0.00000 0.01244 0.01249 -3.10821 D7 -3.08440 -0.00086 0.00000 -0.01391 -0.01394 -3.09834 D8 1.03597 -0.00052 0.00000 -0.00835 -0.00840 1.02757 D9 -1.09055 0.00048 0.00000 0.00687 0.00689 -1.08367 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11315 -0.00124 0.00000 -0.01680 -0.01683 2.09632 D12 -2.11181 -0.00003 0.00000 -0.00039 -0.00031 -2.11212 D13 -2.11314 0.00124 0.00000 0.01679 0.01683 -2.09631 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.05823 0.00121 0.00000 0.01641 0.01652 2.07475 D16 2.11182 0.00003 0.00000 0.00038 0.00031 2.11213 D17 -2.05822 -0.00121 0.00000 -0.01641 -0.01652 -2.07474 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.12233 0.00018 0.00000 0.00342 0.00352 -2.11881 D20 1.00397 0.00085 0.00000 0.00792 0.00800 1.01197 D21 0.01369 0.00044 0.00000 0.00814 0.00804 0.02173 D22 3.13999 0.00111 0.00000 0.01263 0.01252 -3.13068 D23 2.12596 0.00019 0.00000 -0.00164 -0.00186 2.12410 D24 -1.03093 0.00086 0.00000 0.00286 0.00262 -1.02830 D25 3.02009 0.00106 0.00000 0.05169 0.05113 3.07121 D26 -1.03553 -0.00224 0.00000 -0.01947 -0.01938 -1.05492 D27 0.99433 -0.00199 0.00000 -0.00061 -0.00045 0.99387 D28 -1.25114 0.00280 0.00000 0.07076 0.07027 -1.18087 D29 0.97643 -0.00050 0.00000 -0.00039 -0.00025 0.97618 D30 3.00629 -0.00025 0.00000 0.01846 0.01868 3.02497 D31 0.89141 0.00201 0.00000 0.05888 0.05832 0.94973 D32 3.11898 -0.00130 0.00000 -0.01227 -0.01219 3.10679 D33 -1.13434 -0.00105 0.00000 0.00658 0.00674 -1.12761 D34 0.95509 0.00014 0.00000 0.00554 0.00567 0.96076 D35 -1.16865 0.00019 0.00000 0.00833 0.00834 -1.16031 D36 3.08439 0.00086 0.00000 0.01391 0.01394 3.09834 D37 3.11791 -0.00020 0.00000 -0.00002 0.00013 3.11804 D38 0.99417 -0.00015 0.00000 0.00278 0.00280 0.99697 D39 -1.03597 0.00052 0.00000 0.00835 0.00840 -1.02757 D40 -1.03875 -0.00120 0.00000 -0.01524 -0.01516 -1.05391 D41 3.12069 -0.00115 0.00000 -0.01244 -0.01249 3.10820 D42 1.09055 -0.00048 0.00000 -0.00686 -0.00689 1.08366 D43 -1.00396 -0.00085 0.00000 -0.00792 -0.00801 -1.01197 D44 2.12233 -0.00018 0.00000 -0.00342 -0.00353 2.11881 D45 -3.13998 -0.00111 0.00000 -0.01264 -0.01252 3.13068 D46 -0.01369 -0.00044 0.00000 -0.00814 -0.00804 -0.02173 D47 1.03093 -0.00086 0.00000 -0.00286 -0.00263 1.02830 D48 -2.12596 -0.00019 0.00000 0.00164 0.00186 -2.12410 D49 1.03554 0.00224 0.00000 0.01947 0.01938 1.05492 D50 -3.02007 -0.00106 0.00000 -0.05169 -0.05113 -3.07121 D51 -0.99432 0.00199 0.00000 0.00061 0.00045 -0.99386 D52 -0.97643 0.00050 0.00000 0.00039 0.00025 -0.97618 D53 1.25115 -0.00280 0.00000 -0.07076 -0.07027 1.18088 D54 -3.00628 0.00025 0.00000 -0.01846 -0.01868 -3.02496 D55 -3.11898 0.00130 0.00000 0.01227 0.01219 -3.10678 D56 -0.89141 -0.00201 0.00000 -0.05888 -0.05832 -0.94973 D57 1.13435 0.00105 0.00000 -0.00658 -0.00674 1.12761 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12504 -0.00083 0.00000 -0.00550 -0.00529 -3.13033 D60 3.12504 0.00083 0.00000 0.00550 0.00529 3.13033 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.20464 0.00444 0.00000 0.07608 0.07575 -2.12890 D64 2.10071 0.00324 0.00000 0.04079 0.04062 2.14133 D65 2.20463 -0.00444 0.00000 -0.07608 -0.07575 2.12889 D66 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D67 -1.97784 -0.00120 0.00000 -0.03529 -0.03512 -2.01297 D68 -2.10072 -0.00324 0.00000 -0.04078 -0.04062 -2.14134 D69 1.97782 0.00121 0.00000 0.03530 0.03513 2.01295 D70 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D71 -1.88087 -0.00144 0.00000 -0.01814 -0.01821 -1.89908 D72 2.29506 -0.00108 0.00000 -0.01869 -0.01952 2.27554 D73 0.19591 -0.00027 0.00000 -0.00330 -0.00316 0.19276 D74 1.88088 0.00144 0.00000 0.01814 0.01821 1.89909 D75 -0.19589 0.00027 0.00000 0.00329 0.00315 -0.19274 D76 -2.29504 0.00108 0.00000 0.01868 0.01952 -2.27553 D77 -2.33022 -0.00478 0.00000 -0.04377 -0.04421 -2.37443 D78 1.75102 0.00344 0.00000 0.02888 0.02900 1.78001 D79 -0.32200 -0.00048 0.00000 0.00141 0.00122 -0.32077 D80 2.33021 0.00478 0.00000 0.04378 0.04421 2.37443 D81 -1.75102 -0.00344 0.00000 -0.02887 -0.02899 -1.78002 D82 0.32199 0.00048 0.00000 -0.00140 -0.00122 0.32077 Item Value Threshold Converged? Maximum Force 0.013085 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.133752 0.001800 NO RMS Displacement 0.023921 0.001200 NO Predicted change in Energy=-4.217702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546300 1.743251 0.010361 2 6 0 2.449884 1.227985 -1.449720 3 6 0 2.449879 3.811848 -1.449743 4 6 0 2.546298 3.296608 0.010348 5 1 0 1.698393 1.348996 0.579878 6 1 0 3.451495 1.339255 0.476329 7 1 0 1.698392 3.690872 0.579859 8 1 0 3.451493 3.700615 0.476304 9 6 0 1.221705 1.851612 -2.089456 10 1 0 0.424508 1.233077 -2.493343 11 6 0 1.221703 3.188205 -2.089468 12 1 0 0.424504 3.806730 -2.493367 13 1 0 2.424047 4.904797 -1.475649 14 1 0 2.424056 0.135035 -1.475607 15 6 0 3.675318 1.745212 -2.245807 16 1 0 3.657084 1.330232 -3.257312 17 6 0 3.675317 3.294611 -2.245818 18 1 0 3.657091 3.709577 -3.257329 19 6 0 5.556162 2.519919 -1.114158 20 1 0 6.613212 2.519919 -1.393420 21 1 0 5.433593 2.519922 -0.023774 22 8 0 4.939789 1.368748 -1.674838 23 8 0 4.939784 3.671085 -1.674843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551333 0.000000 3 C 2.533830 2.583863 0.000000 4 C 1.553357 2.533830 1.551333 0.000000 5 H 1.094866 2.167637 3.278679 2.199205 0.000000 6 H 1.095315 2.173768 3.290396 2.206298 1.756184 7 H 2.199205 3.278681 2.167638 1.094866 2.341876 8 H 2.206298 3.290394 2.173767 1.095315 2.934996 9 C 2.485061 1.518748 2.400035 2.872583 2.757753 10 H 3.321267 2.278448 3.441118 3.876677 3.328800 11 C 2.872583 2.400035 1.518748 2.485061 3.276482 12 H 3.876676 3.441117 2.278447 3.321268 4.136192 13 H 3.495504 3.676994 1.093561 2.193035 4.170790 14 H 2.193035 1.093561 3.676994 3.495504 2.495056 15 C 2.522891 1.550150 2.531087 2.961714 3.471270 16 H 3.475934 2.176045 3.298949 3.972163 4.308231 17 C 2.961713 2.531087 1.550150 2.522889 3.959571 18 H 3.972165 3.298953 2.176048 3.475933 4.912535 19 C 3.305605 3.380925 3.380930 3.305607 4.373008 20 H 4.371909 4.359537 4.359540 4.371910 5.424059 21 H 2.990124 3.550343 3.550353 2.990130 3.960704 22 O 2.951092 2.504021 3.495577 3.505039 3.948517 23 O 3.505028 3.495571 2.504019 2.951080 4.580664 6 7 8 9 10 6 H 0.000000 7 H 2.934995 0.000000 8 H 2.361361 1.756184 0.000000 9 C 3.437691 3.276485 3.869612 0.000000 10 H 4.241801 4.136195 4.906138 1.086846 0.000000 11 C 3.869612 2.757755 3.437691 1.336593 2.149688 12 H 4.906139 3.328803 4.241800 2.149688 2.573653 13 H 4.192727 2.495056 2.513130 3.338312 4.302951 14 H 2.513131 4.170792 4.192725 2.183826 2.497934 15 C 2.761326 3.959573 3.359106 2.460890 3.300200 16 H 3.739307 4.912533 4.427288 2.750781 3.323046 17 C 3.359106 3.471269 2.761319 2.850773 3.857324 18 H 4.427290 4.308232 3.739300 3.278272 4.143226 19 C 2.890197 4.373010 2.890198 4.492811 5.467356 20 H 3.858288 5.424060 3.858287 5.477175 6.416062 21 H 2.360676 3.960710 2.360686 4.738531 5.731114 22 O 2.615992 4.580675 3.504290 3.772163 4.590874 23 O 3.504280 3.948506 2.615974 4.160108 5.196301 11 12 13 14 15 11 C 0.000000 12 H 1.086846 0.000000 13 H 2.183826 2.497934 0.000000 14 H 3.338311 4.302951 4.769762 0.000000 15 C 2.850771 3.857322 3.484509 2.179801 0.000000 16 H 3.278262 4.143215 4.179978 2.474536 1.093473 17 C 2.460892 3.300202 2.179801 3.484509 1.549400 18 H 2.750790 3.323056 2.474537 4.179983 2.209579 19 C 4.492813 5.467359 3.953285 3.953277 2.327740 20 H 5.477177 6.416064 4.821152 4.821147 3.155624 21 H 4.738534 5.731120 4.105233 4.105217 2.937539 22 O 4.160109 5.196302 4.344224 2.809031 1.437574 23 O 3.772163 4.590875 2.809031 4.344218 2.373576 16 17 18 19 20 16 H 0.000000 17 C 2.209579 0.000000 18 H 2.379344 1.093473 0.000000 19 C 3.100800 2.327741 3.100796 0.000000 20 H 3.691632 3.155623 3.691625 1.093318 0.000000 21 H 3.876481 2.937542 3.876482 1.097251 1.807604 22 O 2.037410 2.373575 3.103074 1.421081 2.050546 23 O 3.103082 1.437575 2.037411 1.421081 2.050547 21 22 23 21 H 0.000000 22 O 2.072452 0.000000 23 O 2.072450 2.302337 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703088 0.776666 1.431528 2 6 0 0.799504 1.291932 -0.028554 3 6 0 0.799509 -1.291931 -0.028577 4 6 0 0.703091 -0.776691 1.431514 5 1 0 1.550995 1.170921 2.001045 6 1 0 -0.202106 1.180662 1.897495 7 1 0 1.550997 -1.170955 2.001026 8 1 0 -0.202104 -1.180699 1.897471 9 6 0 2.027683 0.668305 -0.668290 10 1 0 2.824880 1.286841 -1.072177 11 6 0 2.027686 -0.668288 -0.668302 12 1 0 2.824885 -1.286813 -1.072200 13 1 0 0.825342 -2.384880 -0.054483 14 1 0 0.825332 2.384882 -0.054440 15 6 0 -0.425929 0.774705 -0.824640 16 1 0 -0.407696 1.189685 -1.836146 17 6 0 -0.425928 -0.774694 -0.824651 18 1 0 -0.407703 -1.189660 -1.836162 19 6 0 -2.306773 -0.000002 0.307009 20 1 0 -3.363824 -0.000003 0.027747 21 1 0 -2.184204 -0.000005 1.397392 22 8 0 -1.690401 1.151169 -0.253672 23 8 0 -1.690395 -1.151168 -0.253677 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132054 1.1749538 1.0760686 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8582503459 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_P_finaloptmin_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501040 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472262 -0.000855817 0.001456612 2 6 -0.000825638 -0.000360733 -0.001048193 3 6 -0.000825451 0.000360584 -0.001048225 4 6 -0.000472304 0.000855901 0.001456491 5 1 -0.000095667 0.000523721 0.000124876 6 1 0.000185045 0.000445159 -0.000573524 7 1 -0.000095675 -0.000523748 0.000124850 8 1 0.000185058 -0.000445179 -0.000573404 9 6 0.002327798 -0.003876099 0.000505673 10 1 -0.000589325 0.000878423 -0.000155445 11 6 0.002327809 0.003876137 0.000505499 12 1 -0.000589336 -0.000878425 -0.000155420 13 1 0.000140909 0.000328680 0.000212126 14 1 0.000140921 -0.000328670 0.000212160 15 6 0.004595927 -0.002817390 0.001435821 16 1 -0.000665686 0.000473803 -0.000642039 17 6 0.004596034 0.002817490 0.001436290 18 1 -0.000665824 -0.000473725 -0.000642062 19 6 -0.008415381 -0.000000027 -0.007936721 20 1 0.002140547 0.000000049 0.001958275 21 1 0.001886227 -0.000000052 0.002511080 22 8 -0.002406826 0.005048851 0.000417854 23 8 -0.002406901 -0.005048932 0.000417425 ------------------------------------------------------------------- Cartesian Forces: Max 0.008415381 RMS 0.002203879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005123436 RMS 0.000931709 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6822D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01260 0.01606 Eigenvalues --- 0.01845 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04915 Eigenvalues --- 0.05176 0.05197 0.05457 0.06579 0.06940 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08190 Eigenvalues --- 0.08429 0.08832 0.09163 0.10046 0.10241 Eigenvalues --- 0.11750 0.12066 0.12163 0.15552 0.15994 Eigenvalues --- 0.16327 0.19021 0.20795 0.23703 0.24187 Eigenvalues --- 0.25245 0.25770 0.27135 0.27755 0.27793 Eigenvalues --- 0.29956 0.32053 0.32907 0.32929 0.32949 Eigenvalues --- 0.33111 0.33159 0.33250 0.33287 0.33746 Eigenvalues --- 0.34364 0.35006 0.36123 0.36215 0.36263 Eigenvalues --- 0.39356 0.39438 0.51660 RFO step: Lambda=-5.93201875D-04 EMin= 3.65376715D-03 Quartic linear search produced a step of 0.10661. Iteration 1 RMS(Cart)= 0.00896626 RMS(Int)= 0.00009070 Iteration 2 RMS(Cart)= 0.00007476 RMS(Int)= 0.00004044 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93159 0.00115 0.00011 0.00433 0.00443 2.93602 R2 2.93542 0.00056 0.00185 0.00093 0.00274 2.93816 R3 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R4 2.06985 -0.00026 -0.00191 -0.00029 -0.00219 2.06765 R5 2.87002 -0.00169 0.00020 -0.00623 -0.00603 2.86399 R6 2.06653 0.00032 -0.00273 0.00188 -0.00085 2.06568 R7 2.92936 -0.00014 -0.00074 -0.00006 -0.00079 2.92857 R8 2.93159 0.00115 0.00011 0.00433 0.00443 2.93602 R9 2.87002 -0.00169 0.00020 -0.00623 -0.00603 2.86399 R10 2.06653 0.00032 -0.00273 0.00188 -0.00085 2.06568 R11 2.92936 -0.00014 -0.00074 -0.00006 -0.00079 2.92857 R12 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R13 2.06985 -0.00026 -0.00191 -0.00029 -0.00219 2.06765 R14 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R15 2.52579 0.00265 -0.00110 0.00541 0.00431 2.53010 R16 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R17 2.06636 0.00043 -0.00267 0.00221 -0.00046 2.06591 R18 2.92794 0.00059 -0.00163 0.00651 0.00488 2.93282 R19 2.71662 -0.00512 -0.00128 -0.01363 -0.01492 2.70170 R20 2.06636 0.00043 -0.00267 0.00221 -0.00046 2.06591 R21 2.71662 -0.00512 -0.00128 -0.01363 -0.01492 2.70170 R22 2.06607 0.00157 -0.00123 0.00550 0.00427 2.07034 R23 2.07350 0.00228 -0.00038 0.00758 0.00720 2.08071 R24 2.68545 -0.00401 -0.00352 -0.01163 -0.01512 2.67034 R25 2.68545 -0.00401 -0.00352 -0.01163 -0.01512 2.67034 A1 1.90936 0.00012 -0.00111 0.00217 0.00105 1.91042 A2 1.89847 0.00036 -0.00140 0.00611 0.00472 1.90318 A3 1.90630 -0.00025 -0.00006 -0.00455 -0.00461 1.90169 A4 1.93917 -0.00031 0.00105 -0.00282 -0.00178 1.93739 A5 1.94856 -0.00018 0.00132 -0.00538 -0.00408 1.94448 A6 1.86075 0.00028 0.00018 0.00471 0.00489 1.86564 A7 1.88633 0.00005 0.00135 -0.00060 0.00074 1.88707 A8 1.93447 -0.00006 0.00033 -0.00010 0.00021 1.93467 A9 1.90011 0.00007 -0.00078 0.00004 -0.00073 1.89937 A10 1.96202 0.00033 -0.00137 0.00446 0.00310 1.96512 A11 1.86079 -0.00064 0.00162 -0.00657 -0.00496 1.85584 A12 1.91770 0.00024 -0.00107 0.00241 0.00134 1.91904 A13 1.88633 0.00005 0.00135 -0.00060 0.00074 1.88707 A14 1.93446 -0.00006 0.00033 -0.00010 0.00021 1.93467 A15 1.90010 0.00007 -0.00078 0.00004 -0.00073 1.89937 A16 1.96202 0.00033 -0.00137 0.00446 0.00310 1.96512 A17 1.86080 -0.00064 0.00162 -0.00657 -0.00496 1.85584 A18 1.91770 0.00024 -0.00107 0.00241 0.00134 1.91904 A19 1.90936 0.00012 -0.00111 0.00217 0.00105 1.91042 A20 1.93917 -0.00031 0.00105 -0.00282 -0.00178 1.93739 A21 1.94856 -0.00018 0.00132 -0.00538 -0.00408 1.94448 A22 1.89847 0.00036 -0.00140 0.00611 0.00472 1.90318 A23 1.90630 -0.00025 -0.00006 -0.00455 -0.00461 1.90169 A24 1.86075 0.00028 0.00018 0.00471 0.00489 1.86564 A25 2.11298 0.00102 0.00351 0.00495 0.00846 2.12144 A26 1.99393 0.00013 -0.00063 0.00297 0.00233 1.99627 A27 2.17621 -0.00116 -0.00287 -0.00798 -0.01086 2.16536 A28 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A29 2.11298 0.00102 0.00351 0.00495 0.00846 2.12144 A30 2.17621 -0.00116 -0.00287 -0.00798 -0.01086 2.16536 A31 1.91267 0.00002 -0.00409 0.00249 -0.00177 1.91089 A32 1.91099 0.00026 -0.00038 0.00169 0.00130 1.91228 A33 1.98667 -0.00027 0.00385 -0.00715 -0.00331 1.98336 A34 1.96005 -0.00020 -0.00339 -0.00308 -0.00658 1.95347 A35 1.85739 0.00069 0.00457 0.00828 0.01293 1.87032 A36 1.83576 -0.00052 -0.00007 -0.00254 -0.00265 1.83311 A37 1.91099 0.00026 -0.00038 0.00169 0.00130 1.91228 A38 1.91267 0.00002 -0.00409 0.00249 -0.00178 1.91089 A39 1.98666 -0.00027 0.00385 -0.00715 -0.00330 1.98336 A40 1.96005 -0.00020 -0.00339 -0.00308 -0.00658 1.95347 A41 1.83576 -0.00052 -0.00007 -0.00254 -0.00265 1.83311 A42 1.85739 0.00069 0.00457 0.00828 0.01293 1.87032 A43 1.94102 -0.00226 -0.00804 -0.02229 -0.03030 1.91072 A44 1.89502 0.00030 0.00228 0.00483 0.00697 1.90199 A45 1.89502 0.00030 0.00228 0.00483 0.00697 1.90199 A46 1.92157 0.00034 0.00103 0.00508 0.00606 1.92763 A47 1.92157 0.00034 0.00103 0.00508 0.00606 1.92763 A48 1.88853 0.00106 0.00190 0.00312 0.00494 1.89347 A49 1.90295 -0.00003 -0.00082 -0.00117 -0.00196 1.90098 A50 1.90295 -0.00003 -0.00082 -0.00117 -0.00196 1.90098 D1 -0.96077 0.00027 -0.00060 0.00468 0.00407 -0.95670 D2 -3.11804 -0.00013 -0.00001 -0.00042 -0.00045 -3.11849 D3 1.05391 -0.00043 0.00162 -0.00337 -0.00176 1.05215 D4 1.16030 0.00019 -0.00089 0.00636 0.00548 1.16578 D5 -0.99697 -0.00021 -0.00030 0.00125 0.00096 -0.99601 D6 -3.10821 -0.00051 0.00133 -0.00169 -0.00035 -3.10856 D7 -3.09834 0.00058 -0.00149 0.01287 0.01138 -3.08696 D8 1.02757 0.00018 -0.00090 0.00776 0.00686 1.03443 D9 -1.08367 -0.00012 0.00073 0.00482 0.00555 -1.07812 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09632 0.00033 -0.00179 0.00723 0.00543 2.10174 D12 -2.11212 0.00036 -0.00003 0.00775 0.00772 -2.10441 D13 -2.09631 -0.00033 0.00179 -0.00723 -0.00543 -2.10174 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07475 0.00003 0.00176 0.00052 0.00229 2.07704 D16 2.11213 -0.00036 0.00003 -0.00775 -0.00772 2.10441 D17 -2.07474 -0.00003 -0.00176 -0.00052 -0.00229 -2.07703 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.11881 -0.00011 0.00038 0.00176 0.00216 -2.11665 D20 1.01197 -0.00027 0.00085 -0.00432 -0.00346 1.00851 D21 0.02173 0.00006 0.00086 0.00411 0.00498 0.02671 D22 -3.13068 -0.00010 0.00133 -0.00196 -0.00065 -3.13132 D23 2.12410 0.00012 -0.00020 0.00541 0.00520 2.12930 D24 -1.02830 -0.00004 0.00028 -0.00067 -0.00042 -1.02873 D25 3.07121 0.00040 0.00545 0.00476 0.01014 3.08135 D26 -1.05492 0.00034 -0.00207 0.00367 0.00161 -1.05331 D27 0.99387 -0.00032 -0.00005 -0.00287 -0.00292 0.99095 D28 -1.18087 0.00015 0.00749 0.00059 0.00803 -1.17284 D29 0.97618 0.00008 -0.00003 -0.00050 -0.00050 0.97568 D30 3.02497 -0.00057 0.00199 -0.00703 -0.00503 3.01995 D31 0.94973 0.00029 0.00622 0.00336 0.00951 0.95925 D32 3.10679 0.00023 -0.00130 0.00227 0.00099 3.10778 D33 -1.12761 -0.00043 0.00072 -0.00427 -0.00354 -1.13115 D34 0.96076 -0.00027 0.00060 -0.00468 -0.00407 0.95670 D35 -1.16031 -0.00019 0.00089 -0.00636 -0.00547 -1.16578 D36 3.09834 -0.00058 0.00149 -0.01287 -0.01138 3.08696 D37 3.11804 0.00013 0.00001 0.00042 0.00045 3.11849 D38 0.99697 0.00021 0.00030 -0.00125 -0.00096 0.99601 D39 -1.02757 -0.00018 0.00090 -0.00776 -0.00686 -1.03443 D40 -1.05391 0.00043 -0.00162 0.00337 0.00176 -1.05215 D41 3.10820 0.00051 -0.00133 0.00169 0.00036 3.10856 D42 1.08366 0.00012 -0.00073 -0.00482 -0.00555 1.07812 D43 -1.01197 0.00027 -0.00085 0.00432 0.00346 -1.00851 D44 2.11881 0.00011 -0.00038 -0.00176 -0.00216 2.11665 D45 3.13068 0.00010 -0.00134 0.00196 0.00065 3.13133 D46 -0.02173 -0.00006 -0.00086 -0.00411 -0.00498 -0.02671 D47 1.02830 0.00004 -0.00028 0.00067 0.00043 1.02873 D48 -2.12410 -0.00012 0.00020 -0.00541 -0.00520 -2.12930 D49 1.05492 -0.00034 0.00207 -0.00367 -0.00161 1.05331 D50 -3.07121 -0.00040 -0.00545 -0.00476 -0.01014 -3.08135 D51 -0.99386 0.00032 0.00005 0.00286 0.00291 -0.99095 D52 -0.97618 -0.00008 0.00003 0.00049 0.00050 -0.97568 D53 1.18088 -0.00015 -0.00749 -0.00060 -0.00803 1.17285 D54 -3.02496 0.00057 -0.00199 0.00703 0.00502 -3.01994 D55 -3.10678 -0.00023 0.00130 -0.00227 -0.00099 -3.10777 D56 -0.94973 -0.00029 -0.00622 -0.00336 -0.00952 -0.95925 D57 1.12761 0.00043 -0.00072 0.00426 0.00354 1.13115 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.13033 0.00015 -0.00056 0.00624 0.00565 -3.12468 D60 3.13033 -0.00015 0.00056 -0.00624 -0.00565 3.12468 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12890 -0.00008 0.00808 -0.00228 0.00576 -2.12314 D64 2.14133 -0.00049 0.00433 -0.00912 -0.00481 2.13652 D65 2.12889 0.00008 -0.00808 0.00229 -0.00575 2.12314 D66 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.01297 -0.00041 -0.00374 -0.00683 -0.01056 -2.02353 D68 -2.14134 0.00049 -0.00433 0.00912 0.00481 -2.13653 D69 2.01295 0.00041 0.00375 0.00684 0.01057 2.02352 D70 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89908 0.00016 -0.00194 0.01026 0.00829 -1.89079 D72 2.27554 -0.00018 -0.00208 0.00578 0.00358 2.27912 D73 0.19276 -0.00002 -0.00034 0.00661 0.00627 0.19902 D74 1.89909 -0.00016 0.00194 -0.01027 -0.00829 1.89080 D75 -0.19274 0.00002 0.00034 -0.00662 -0.00628 -0.19902 D76 -2.27553 0.00018 0.00208 -0.00578 -0.00359 -2.27911 D77 -2.37443 -0.00137 -0.00471 -0.02230 -0.02710 -2.40154 D78 1.78001 0.00102 0.00309 -0.00105 0.00208 1.78209 D79 -0.32077 -0.00026 0.00013 -0.01220 -0.01212 -0.33289 D80 2.37443 0.00137 0.00471 0.02230 0.02711 2.40153 D81 -1.78002 -0.00101 -0.00309 0.00106 -0.00208 -1.78210 D82 0.32077 0.00026 -0.00013 0.01220 0.01212 0.33289 Item Value Threshold Converged? Maximum Force 0.005123 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.059647 0.001800 NO RMS Displacement 0.008981 0.001200 NO Predicted change in Energy=-3.418003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.552209 1.742524 0.010587 2 6 0 2.452936 1.224938 -1.450972 3 6 0 2.452932 3.814895 -1.450995 4 6 0 2.552207 3.297334 0.010573 5 1 0 1.708481 1.350357 0.586288 6 1 0 3.462335 1.343114 0.468096 7 1 0 1.708478 3.689509 0.586268 8 1 0 3.462333 3.696754 0.468075 9 6 0 1.229569 1.850473 -2.090495 10 1 0 0.424265 1.241320 -2.494276 11 6 0 1.229568 3.189345 -2.090507 12 1 0 0.424262 3.798489 -2.494299 13 1 0 2.427585 4.907427 -1.475946 14 1 0 2.427592 0.132405 -1.475904 15 6 0 3.675561 1.743919 -2.249418 16 1 0 3.649015 1.335694 -3.263224 17 6 0 3.675560 3.295903 -2.249430 18 1 0 3.649018 3.704113 -3.263242 19 6 0 5.535456 2.519920 -1.113897 20 1 0 6.602604 2.519920 -1.361856 21 1 0 5.412813 2.519925 -0.019686 22 8 0 4.932617 1.373183 -1.678151 23 8 0 4.932613 3.666649 -1.678162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553675 0.000000 3 C 2.537872 2.589957 0.000000 4 C 1.554809 2.537872 1.553675 0.000000 5 H 1.094122 2.172641 3.283089 2.198645 0.000000 6 H 1.094154 2.171561 3.288086 2.203778 1.757847 7 H 2.198645 3.283089 2.172642 1.094122 2.339152 8 H 2.203778 3.288085 2.171560 1.094154 2.931817 9 C 2.485071 1.515556 2.400944 2.873546 2.764894 10 H 3.324709 2.281284 3.439072 3.876803 3.339307 11 C 2.873546 2.400944 1.515556 2.485071 3.282753 12 H 3.876803 3.439072 2.281284 3.324709 4.139153 13 H 3.498845 3.682661 1.093111 2.194919 4.174046 14 H 2.194919 1.093111 3.682661 3.498845 2.500633 15 C 2.523796 1.549733 2.534017 2.963543 3.473546 16 H 3.476540 2.174196 3.295637 3.970991 4.310989 17 C 2.963542 2.534017 1.549733 2.523795 3.961798 18 H 3.970992 3.295640 2.174197 3.476540 4.911693 19 C 3.281549 3.360436 3.360438 3.281551 4.347900 20 H 4.346682 4.347950 4.347951 4.346683 5.395886 21 H 2.964510 3.533617 3.533622 2.964514 3.931560 22 O 2.941868 2.494475 3.487462 3.495783 3.939956 23 O 3.495776 3.487459 2.494474 2.941862 4.570336 6 7 8 9 10 6 H 0.000000 7 H 2.931817 0.000000 8 H 2.353641 1.757847 0.000000 9 C 3.433519 3.282753 3.865265 0.000000 10 H 4.244512 4.139153 4.902503 1.087484 0.000000 11 C 3.865265 2.764895 3.433518 1.338872 2.146239 12 H 4.902504 3.339308 4.244512 2.146239 2.557170 13 H 4.189790 2.500633 2.513095 3.340341 4.300073 14 H 2.513095 4.174047 4.189789 2.182828 2.506010 15 C 2.755176 3.961799 3.353178 2.453464 3.299013 16 H 3.735995 4.911692 4.419508 2.737519 3.316504 17 C 3.353178 3.473546 2.755174 2.845593 3.853853 18 H 4.419508 4.310990 3.735991 3.265739 4.129853 19 C 2.861015 4.347902 2.861016 4.465710 5.446515 20 H 3.820326 5.395887 3.820326 5.463385 6.410075 21 H 2.329631 3.931564 2.329637 4.715501 5.713496 22 O 2.601732 4.570342 3.488123 3.756381 4.583523 23 O 3.488117 3.939950 2.601723 4.145003 5.183962 11 12 13 14 15 11 C 0.000000 12 H 1.087484 0.000000 13 H 2.182828 2.506010 0.000000 14 H 3.340341 4.300073 4.775022 0.000000 15 C 2.845592 3.853851 3.487619 2.180075 0.000000 16 H 3.265733 4.129847 4.176545 2.476750 1.093231 17 C 2.453465 3.299014 2.180076 3.487619 1.551984 18 H 2.737523 3.316509 2.476750 4.176548 2.207012 19 C 4.465711 5.446517 3.935750 3.935746 2.313178 20 H 5.463386 6.410076 4.810820 4.810817 3.155554 21 H 4.715503 5.713499 4.090531 4.090522 2.931201 22 O 4.145004 5.183963 4.336698 2.802782 1.429679 23 O 3.756380 4.583523 2.802782 4.336695 2.367151 16 17 18 19 20 16 H 0.000000 17 C 2.207012 0.000000 18 H 2.368419 1.093231 0.000000 19 C 3.095263 2.313179 3.095261 0.000000 20 H 3.706923 3.155554 3.706919 1.095577 0.000000 21 H 3.877361 2.931202 3.877361 1.101063 1.793607 22 O 2.039974 2.367151 3.097317 1.413082 2.050342 23 O 3.097321 1.429679 2.039975 1.413083 2.050343 21 22 23 21 H 0.000000 22 O 2.072707 0.000000 23 O 2.072706 2.293466 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695289 0.777399 1.433714 2 6 0 0.796077 1.294979 -0.027744 3 6 0 0.796080 -1.294978 -0.027755 4 6 0 0.695290 -0.777410 1.433707 5 1 0 1.538420 1.169569 2.010287 6 1 0 -0.215311 1.176812 1.890278 7 1 0 1.538422 -1.169583 2.010278 8 1 0 -0.215309 -1.176829 1.890267 9 6 0 2.020105 0.669440 -0.665996 10 1 0 2.825827 1.278592 -1.068945 11 6 0 2.020107 -0.669432 -0.666002 12 1 0 2.825830 -1.278578 -1.068956 13 1 0 0.821452 -2.387510 -0.052675 14 1 0 0.821447 2.387511 -0.052655 15 6 0 -0.425721 0.775994 -0.827455 16 1 0 -0.398124 1.184215 -1.841234 17 6 0 -0.425720 -0.775990 -0.827459 18 1 0 -0.398128 -1.184204 -1.841241 19 6 0 -2.286791 -0.000001 0.306142 20 1 0 -3.353682 -0.000002 0.057077 21 1 0 -2.165282 -0.000002 1.400480 22 8 0 -1.683368 1.146733 -0.257492 23 8 0 -1.683364 -1.146733 -0.257492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116060 1.1830233 1.0837299 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1229249135 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_P_finaloptmin_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000689 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850411 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144208 0.000259830 -0.000118881 2 6 -0.001109596 0.000594626 -0.000407433 3 6 -0.001109573 -0.000594657 -0.000407390 4 6 -0.000144241 -0.000259829 -0.000118919 5 1 -0.000317144 0.000007758 0.000062088 6 1 0.000333692 -0.000114602 0.000194547 7 1 -0.000317124 -0.000007747 0.000062058 8 1 0.000333694 0.000114622 0.000194598 9 6 -0.000030241 -0.001066306 0.000233229 10 1 0.000189463 0.000433980 0.000045121 11 6 -0.000030311 0.001066297 0.000233212 12 1 0.000189485 -0.000433994 0.000045140 13 1 0.000148632 0.000604941 0.000172743 14 1 0.000148614 -0.000604962 0.000172757 15 6 0.000811758 -0.001282645 0.000977720 16 1 0.000136872 -0.000280478 -0.000621676 17 6 0.000811836 0.001282770 0.000977790 18 1 0.000136811 0.000280459 -0.000621579 19 6 0.000282947 0.000000025 -0.000574979 20 1 0.000830192 0.000000034 0.000008641 21 1 -0.000040004 -0.000000025 0.000822382 22 8 -0.000555803 0.001251656 -0.000665487 23 8 -0.000555752 -0.001251752 -0.000665682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282770 RMS 0.000562301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836889 RMS 0.000282095 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 8.4853D-01 2.5550D-01 Trust test= 1.02D+00 RLast= 8.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01127 0.01278 0.01609 Eigenvalues --- 0.01831 0.01970 0.02798 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04464 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05545 0.06555 0.06884 Eigenvalues --- 0.07452 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08456 0.08770 0.08871 0.10195 0.10268 Eigenvalues --- 0.11830 0.12031 0.12238 0.14978 0.15985 Eigenvalues --- 0.16309 0.19024 0.20779 0.23682 0.24181 Eigenvalues --- 0.25475 0.25780 0.27278 0.27761 0.27805 Eigenvalues --- 0.30070 0.32623 0.32907 0.32944 0.32949 Eigenvalues --- 0.33114 0.33159 0.33254 0.33287 0.33741 Eigenvalues --- 0.34293 0.35733 0.36086 0.36215 0.36752 Eigenvalues --- 0.38149 0.39336 0.51233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.64263702D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02898 -0.02898 Iteration 1 RMS(Cart)= 0.00480850 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00001011 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93602 0.00016 0.00013 0.00071 0.00084 2.93686 R2 2.93816 -0.00004 0.00008 -0.00016 -0.00008 2.93808 R3 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R4 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R5 2.86399 -0.00029 -0.00017 -0.00109 -0.00127 2.86272 R6 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R7 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R8 2.93602 0.00016 0.00013 0.00071 0.00084 2.93686 R9 2.86399 -0.00029 -0.00017 -0.00109 -0.00127 2.86272 R10 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R11 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R12 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R13 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R14 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R15 2.53010 0.00053 0.00012 0.00128 0.00140 2.53150 R16 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R17 2.06591 0.00068 -0.00001 0.00187 0.00185 2.06776 R18 2.93282 0.00084 0.00014 0.00311 0.00325 2.93607 R19 2.70170 -0.00042 -0.00043 -0.00195 -0.00238 2.69932 R20 2.06591 0.00068 -0.00001 0.00187 0.00185 2.06776 R21 2.70170 -0.00042 -0.00043 -0.00195 -0.00238 2.69932 R22 2.07034 0.00081 0.00012 0.00255 0.00268 2.07302 R23 2.08071 0.00082 0.00021 0.00281 0.00301 2.08372 R24 2.67034 -0.00014 -0.00044 -0.00137 -0.00181 2.66853 R25 2.67034 -0.00014 -0.00044 -0.00137 -0.00181 2.66853 A1 1.91042 0.00009 0.00003 0.00037 0.00040 1.91081 A2 1.90318 -0.00006 0.00014 -0.00096 -0.00082 1.90236 A3 1.90169 0.00002 -0.00013 0.00080 0.00067 1.90236 A4 1.93739 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A5 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A6 1.86564 0.00006 0.00014 0.00102 0.00116 1.86680 A7 1.88707 -0.00026 0.00002 -0.00167 -0.00165 1.88543 A8 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A9 1.89937 0.00022 -0.00002 0.00139 0.00137 1.90074 A10 1.96512 0.00014 0.00009 0.00200 0.00208 1.96721 A11 1.85584 0.00005 -0.00014 0.00010 -0.00004 1.85580 A12 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A13 1.88707 -0.00026 0.00002 -0.00167 -0.00165 1.88543 A14 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A15 1.89937 0.00022 -0.00002 0.00139 0.00137 1.90074 A16 1.96512 0.00014 0.00009 0.00200 0.00208 1.96721 A17 1.85584 0.00005 -0.00014 0.00010 -0.00004 1.85580 A18 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A19 1.91042 0.00009 0.00003 0.00037 0.00040 1.91081 A20 1.93739 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A21 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A22 1.90318 -0.00006 0.00014 -0.00096 -0.00082 1.90236 A23 1.90169 0.00002 -0.00013 0.00080 0.00067 1.90236 A24 1.86564 0.00006 0.00014 0.00102 0.00116 1.86680 A25 2.12144 0.00023 0.00025 0.00222 0.00246 2.12390 A26 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A27 2.16536 -0.00029 -0.00031 -0.00258 -0.00289 2.16247 A28 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A29 2.12144 0.00023 0.00025 0.00222 0.00246 2.12390 A30 2.16536 -0.00029 -0.00031 -0.00258 -0.00289 2.16247 A31 1.91089 -0.00011 -0.00005 -0.00089 -0.00094 1.90995 A32 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A33 1.98336 0.00070 -0.00010 0.00578 0.00568 1.98905 A34 1.95347 0.00017 -0.00019 -0.00118 -0.00138 1.95210 A35 1.87032 -0.00020 0.00037 -0.00149 -0.00111 1.86921 A36 1.83311 -0.00041 -0.00008 -0.00173 -0.00180 1.83131 A37 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A38 1.91089 -0.00011 -0.00005 -0.00089 -0.00094 1.90995 A39 1.98336 0.00070 -0.00010 0.00578 0.00568 1.98904 A40 1.95347 0.00017 -0.00019 -0.00118 -0.00138 1.95210 A41 1.83311 -0.00041 -0.00008 -0.00173 -0.00180 1.83131 A42 1.87032 -0.00020 0.00037 -0.00149 -0.00111 1.86921 A43 1.91072 -0.00014 -0.00088 -0.00279 -0.00367 1.90705 A44 1.90199 0.00033 0.00020 0.00258 0.00278 1.90477 A45 1.90199 0.00033 0.00020 0.00258 0.00278 1.90477 A46 1.92763 0.00015 0.00018 0.00036 0.00053 1.92816 A47 1.92763 0.00015 0.00018 0.00036 0.00053 1.92816 A48 1.89347 -0.00081 0.00014 -0.00300 -0.00286 1.89061 A49 1.90098 0.00084 -0.00006 0.00364 0.00359 1.90457 A50 1.90098 0.00084 -0.00006 0.00364 0.00359 1.90457 D1 -0.95670 -0.00004 0.00012 -0.00040 -0.00029 -0.95698 D2 -3.11849 -0.00002 -0.00001 -0.00083 -0.00084 -3.11934 D3 1.05215 0.00000 -0.00005 -0.00045 -0.00050 1.05165 D4 1.16578 -0.00009 0.00016 -0.00266 -0.00250 1.16328 D5 -0.99601 -0.00006 0.00003 -0.00309 -0.00306 -0.99907 D6 -3.10856 -0.00005 -0.00001 -0.00270 -0.00271 -3.11127 D7 -3.08696 -0.00004 0.00033 -0.00153 -0.00120 -3.08816 D8 1.03443 -0.00001 0.00020 -0.00195 -0.00175 1.03267 D9 -1.07812 0.00000 0.00016 -0.00157 -0.00141 -1.07953 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10174 -0.00005 0.00016 -0.00193 -0.00177 2.09997 D12 -2.10441 -0.00005 0.00022 -0.00145 -0.00123 -2.10563 D13 -2.10174 0.00005 -0.00016 0.00193 0.00177 -2.09997 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07704 0.00000 0.00007 0.00048 0.00054 2.07758 D16 2.10441 0.00005 -0.00022 0.00145 0.00123 2.10563 D17 -2.07703 0.00000 -0.00007 -0.00048 -0.00055 -2.07758 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.11665 0.00007 0.00006 -0.00070 -0.00064 -2.11729 D20 1.00851 0.00004 -0.00010 0.00052 0.00042 1.00893 D21 0.02671 -0.00008 0.00014 -0.00240 -0.00226 0.02444 D22 -3.13132 -0.00011 -0.00002 -0.00118 -0.00120 -3.13253 D23 2.12930 -0.00009 0.00015 -0.00155 -0.00140 2.12790 D24 -1.02873 -0.00012 -0.00001 -0.00033 -0.00034 -1.02907 D25 3.08135 0.00012 0.00029 0.00337 0.00366 3.08501 D26 -1.05331 0.00015 0.00005 0.00099 0.00103 -1.05228 D27 0.99095 -0.00002 -0.00008 0.00208 0.00200 0.99295 D28 -1.17284 -0.00005 0.00023 0.00216 0.00239 -1.17045 D29 0.97568 -0.00001 -0.00001 -0.00022 -0.00024 0.97545 D30 3.01995 -0.00018 -0.00015 0.00088 0.00073 3.02068 D31 0.95925 0.00010 0.00028 0.00446 0.00473 0.96398 D32 3.10778 0.00013 0.00003 0.00208 0.00210 3.10988 D33 -1.13115 -0.00004 -0.00010 0.00317 0.00307 -1.12808 D34 0.95670 0.00004 -0.00012 0.00040 0.00029 0.95698 D35 -1.16578 0.00009 -0.00016 0.00266 0.00250 -1.16328 D36 3.08696 0.00004 -0.00033 0.00153 0.00120 3.08816 D37 3.11849 0.00002 0.00001 0.00083 0.00084 3.11934 D38 0.99601 0.00006 -0.00003 0.00309 0.00306 0.99907 D39 -1.03443 0.00001 -0.00020 0.00195 0.00175 -1.03267 D40 -1.05215 0.00000 0.00005 0.00045 0.00050 -1.05165 D41 3.10856 0.00005 0.00001 0.00271 0.00272 3.11127 D42 1.07812 0.00000 -0.00016 0.00157 0.00141 1.07953 D43 -1.00851 -0.00004 0.00010 -0.00052 -0.00042 -1.00893 D44 2.11665 -0.00007 -0.00006 0.00070 0.00064 2.11729 D45 3.13133 0.00011 0.00002 0.00118 0.00120 3.13253 D46 -0.02671 0.00008 -0.00014 0.00240 0.00226 -0.02444 D47 1.02873 0.00012 0.00001 0.00033 0.00034 1.02907 D48 -2.12930 0.00009 -0.00015 0.00155 0.00140 -2.12791 D49 1.05331 -0.00015 -0.00005 -0.00099 -0.00103 1.05228 D50 -3.08135 -0.00012 -0.00029 -0.00337 -0.00366 -3.08501 D51 -0.99095 0.00002 0.00008 -0.00209 -0.00200 -0.99295 D52 -0.97568 0.00001 0.00001 0.00022 0.00023 -0.97545 D53 1.17285 0.00005 -0.00023 -0.00216 -0.00239 1.17045 D54 -3.01994 0.00018 0.00015 -0.00088 -0.00073 -3.02068 D55 -3.10777 -0.00013 -0.00003 -0.00208 -0.00210 -3.10988 D56 -0.95925 -0.00010 -0.00028 -0.00446 -0.00473 -0.96398 D57 1.13115 0.00004 0.00010 -0.00318 -0.00307 1.12808 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12468 0.00002 0.00016 -0.00131 -0.00114 -3.12583 D60 3.12468 -0.00002 -0.00016 0.00131 0.00114 3.12583 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12314 0.00013 0.00017 0.00226 0.00242 -2.12072 D64 2.13652 0.00052 -0.00014 0.00560 0.00546 2.14198 D65 2.12314 -0.00013 -0.00017 -0.00225 -0.00242 2.12072 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02353 0.00039 -0.00031 0.00335 0.00304 -2.02049 D68 -2.13653 -0.00052 0.00014 -0.00560 -0.00546 -2.14199 D69 2.02352 -0.00039 0.00031 -0.00334 -0.00303 2.02048 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89079 0.00006 0.00024 -0.00248 -0.00224 -1.89303 D72 2.27912 -0.00010 0.00010 -0.00394 -0.00384 2.27528 D73 0.19902 0.00000 0.00018 -0.00100 -0.00082 0.19821 D74 1.89080 -0.00006 -0.00024 0.00248 0.00224 1.89304 D75 -0.19902 0.00000 -0.00018 0.00099 0.00081 -0.19820 D76 -2.27911 0.00010 -0.00010 0.00394 0.00383 -2.27528 D77 -2.40154 0.00004 -0.00079 -0.00057 -0.00136 -2.40290 D78 1.78209 -0.00009 0.00006 0.00101 0.00107 1.78317 D79 -0.33289 0.00015 -0.00035 0.00227 0.00192 -0.33097 D80 2.40153 -0.00004 0.00079 0.00057 0.00136 2.40289 D81 -1.78210 0.00009 -0.00006 -0.00101 -0.00107 -1.78317 D82 0.33289 -0.00015 0.00035 -0.00227 -0.00191 0.33097 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027414 0.001800 NO RMS Displacement 0.004805 0.001200 NO Predicted change in Energy=-3.118156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547001 1.742546 0.012740 2 6 0 2.451942 1.224232 -1.449316 3 6 0 2.451939 3.815600 -1.449338 4 6 0 2.547000 3.297311 0.012727 5 1 0 1.699843 1.351885 0.585011 6 1 0 3.455567 1.342762 0.474162 7 1 0 1.699841 3.687980 0.584991 8 1 0 3.455565 3.697104 0.474141 9 6 0 1.230228 1.850102 -2.090084 10 1 0 0.424717 1.243820 -2.496489 11 6 0 1.230226 3.189717 -2.090095 12 1 0 0.424714 3.795991 -2.496510 13 1 0 2.427625 4.909026 -1.472427 14 1 0 2.427630 0.130805 -1.472387 15 6 0 3.676999 1.743059 -2.247152 16 1 0 3.649234 1.335864 -3.262396 17 6 0 3.676998 3.296762 -2.247165 18 1 0 3.649234 3.703941 -3.262415 19 6 0 5.543311 2.519921 -1.120430 20 1 0 6.611199 2.519920 -1.371449 21 1 0 5.427320 2.519928 -0.023890 22 8 0 4.935941 1.375141 -1.681393 23 8 0 4.935938 3.664692 -1.681409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554121 0.000000 3 C 2.538555 2.591367 0.000000 4 C 1.554765 2.538554 1.554121 0.000000 5 H 1.094435 2.172656 3.282394 2.197695 0.000000 6 H 1.094636 2.172804 3.289688 2.204241 1.759244 7 H 2.197695 3.282394 2.172656 1.094435 2.336095 8 H 2.204241 3.289687 2.172804 1.094636 2.931707 9 C 2.483410 1.514887 2.401315 2.872301 2.761320 10 H 3.324011 2.281797 3.438053 3.875187 3.336654 11 C 2.872301 2.401315 1.514887 2.483410 3.279383 12 H 3.875187 3.438053 2.281797 3.324011 4.134655 13 H 3.499510 3.684947 1.093941 2.194894 4.173245 14 H 2.194894 1.093941 3.684947 3.499510 2.500719 15 C 2.526660 1.551286 2.536278 2.966421 3.476106 16 H 3.479486 2.175599 3.296936 3.973490 4.313110 17 C 2.966420 2.536278 1.551286 2.526659 3.963951 18 H 3.973490 3.296937 2.175599 3.479486 4.912736 19 C 3.296400 3.368016 3.368017 3.296401 4.364067 20 H 4.363255 4.357097 4.357097 4.363255 5.414191 21 H 2.983605 3.544509 3.544511 2.983606 3.953375 22 O 2.951628 2.499377 3.489979 3.503116 3.950881 23 O 3.503113 3.489978 2.499376 2.951625 4.577996 6 7 8 9 10 6 H 0.000000 7 H 2.931707 0.000000 8 H 2.354342 1.759244 0.000000 9 C 3.432912 3.279383 3.865073 0.000000 10 H 4.245068 4.134656 4.901968 1.087010 0.000000 11 C 3.865073 2.761320 3.432912 1.339614 2.144881 12 H 4.901968 3.336655 4.245068 2.144881 2.552171 13 H 4.190956 2.500719 2.512876 3.342495 4.300474 14 H 2.512876 4.173245 4.190956 2.184331 2.509830 15 C 2.759496 3.963951 3.357494 2.454143 3.299810 16 H 3.741579 4.912736 4.424328 2.736850 3.315509 17 C 3.357494 3.476105 2.759495 2.846785 3.854097 18 H 4.424328 4.313110 3.741578 3.265375 4.127512 19 C 2.878732 4.364067 2.878733 4.471193 5.451786 20 H 3.840572 5.414191 3.840572 5.469913 6.416129 21 H 2.349805 3.953376 2.349808 4.725823 5.724354 22 O 2.615143 4.577998 3.497050 3.758314 4.586150 23 O 3.497047 3.950878 2.615139 4.146328 5.184216 11 12 13 14 15 11 C 0.000000 12 H 1.087010 0.000000 13 H 2.184331 2.509830 0.000000 14 H 3.342495 4.300475 4.778221 0.000000 15 C 2.846785 3.854097 3.490628 2.181868 0.000000 16 H 3.265373 4.127509 4.178972 2.479640 1.094211 17 C 2.454144 3.299811 2.181868 3.490628 1.553704 18 H 2.736852 3.315511 2.479640 4.178973 2.208300 19 C 4.471194 5.451787 3.941983 3.941981 2.314333 20 H 5.469913 6.416129 4.818747 4.818746 3.159098 21 H 4.725824 5.724356 4.099295 4.099292 2.934288 22 O 4.146329 5.184216 4.338625 2.807789 1.428419 23 O 3.758314 4.586150 2.807789 4.338623 2.365939 16 17 18 19 20 16 H 0.000000 17 C 2.208300 0.000000 18 H 2.368078 1.094211 0.000000 19 C 3.094759 2.314333 3.094758 0.000000 20 H 3.708222 3.159098 3.708220 1.096994 0.000000 21 H 3.879629 2.934288 3.879629 1.102658 1.793735 22 O 2.038805 2.365938 3.094924 1.412126 2.052578 23 O 3.094926 1.428419 2.038805 1.412126 2.052578 21 22 23 21 H 0.000000 22 O 2.073478 0.000000 23 O 2.073477 2.289551 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705905 0.777380 1.433647 2 6 0 0.797523 1.295684 -0.028632 3 6 0 0.797524 -1.295684 -0.028636 4 6 0 0.705905 -0.777385 1.433644 5 1 0 1.554409 1.168044 2.003919 6 1 0 -0.201572 1.177168 1.897204 7 1 0 1.554409 -1.168050 2.003916 8 1 0 -0.201571 -1.177175 1.897199 9 6 0 2.017725 0.669809 -0.672269 10 1 0 2.822277 1.276088 -1.080574 11 6 0 2.017725 -0.669805 -0.672272 12 1 0 2.822278 -1.276083 -1.080578 13 1 0 0.821783 -2.389110 -0.051776 14 1 0 0.821781 2.389111 -0.051768 15 6 0 -0.429409 0.776853 -0.823579 16 1 0 -0.404034 1.184041 -1.838887 17 6 0 -0.429409 -0.776851 -0.823581 18 1 0 -0.404036 -1.184036 -1.838891 19 6 0 -2.293064 0.000000 0.307539 20 1 0 -3.361541 -0.000001 0.059035 21 1 0 -2.174492 -0.000001 1.403803 22 8 0 -1.687016 1.144776 -0.254860 23 8 0 -1.687014 -1.144775 -0.254861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116351 1.1797038 1.0812143 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7339816367 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_P_finaloptmin_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 -0.001517 0.000000 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876133 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080432 0.000174365 -0.000142739 2 6 -0.000164901 0.000129318 -0.000053478 3 6 -0.000164923 -0.000129338 -0.000053434 4 6 0.000080404 -0.000174379 -0.000142772 5 1 -0.000028148 -0.000071823 0.000015380 6 1 0.000135133 -0.000009646 0.000079626 7 1 -0.000028142 0.000071839 0.000015385 8 1 0.000135127 0.000009656 0.000079647 9 6 0.000077545 0.000008112 0.000005408 10 1 0.000060968 0.000053988 0.000022309 11 6 0.000077537 -0.000008124 0.000005368 12 1 0.000060976 -0.000053989 0.000022308 13 1 0.000028161 0.000069111 0.000037934 14 1 0.000028150 -0.000069110 0.000037941 15 6 0.000172134 -0.000359509 0.000056908 16 1 -0.000000066 -0.000109210 -0.000043254 17 6 0.000172169 0.000359550 0.000056949 18 1 -0.000000088 0.000109227 -0.000043224 19 6 0.000053106 0.000000034 0.000599095 20 1 -0.000118586 0.000000017 -0.000264810 21 1 -0.000147642 -0.000000023 0.000007848 22 8 -0.000254691 -0.000255005 -0.000149142 23 8 -0.000254655 0.000254939 -0.000149253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599095 RMS 0.000144174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330705 RMS 0.000089205 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.57D-05 DEPred=-3.12D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6311D-02 Trust test= 8.25D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01122 0.01280 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04523 0.04929 0.04931 Eigenvalues --- 0.05187 0.05198 0.05729 0.06549 0.06888 Eigenvalues --- 0.07449 0.07644 0.07762 0.07813 0.08129 Eigenvalues --- 0.08173 0.08873 0.09507 0.10262 0.10294 Eigenvalues --- 0.11818 0.11995 0.12223 0.14580 0.15987 Eigenvalues --- 0.16329 0.19028 0.21016 0.23982 0.24194 Eigenvalues --- 0.25492 0.25782 0.27740 0.27807 0.28330 Eigenvalues --- 0.30263 0.32556 0.32907 0.32949 0.32951 Eigenvalues --- 0.33056 0.33151 0.33159 0.33287 0.33480 Eigenvalues --- 0.33882 0.35273 0.36077 0.36215 0.36235 Eigenvalues --- 0.38265 0.39339 0.51071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82713790D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84506 0.16800 -0.01306 Iteration 1 RMS(Cart)= 0.00207262 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R2 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R3 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R4 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R5 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R6 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R7 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R8 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R9 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R10 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R11 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R12 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R13 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R14 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R15 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R16 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R17 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R18 2.93607 0.00033 -0.00044 0.00219 0.00175 2.93782 R19 2.69932 -0.00031 0.00017 -0.00078 -0.00061 2.69871 R20 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R21 2.69932 -0.00031 0.00017 -0.00078 -0.00061 2.69871 R22 2.07302 -0.00005 -0.00036 0.00034 -0.00002 2.07300 R23 2.08372 0.00002 -0.00037 0.00054 0.00017 2.08389 R24 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R25 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 A1 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A2 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A3 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A4 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A5 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A6 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86677 A7 1.88543 0.00005 0.00027 0.00040 0.00067 1.88609 A8 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A9 1.90074 -0.00011 -0.00022 -0.00088 -0.00110 1.89964 A10 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A11 1.85580 0.00003 -0.00006 0.00048 0.00043 1.85622 A12 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A13 1.88543 0.00005 0.00027 0.00040 0.00067 1.88609 A14 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A15 1.90074 -0.00011 -0.00022 -0.00088 -0.00110 1.89964 A16 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A17 1.85580 0.00003 -0.00006 0.00048 0.00043 1.85622 A18 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A19 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A20 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A21 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A22 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A23 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A24 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86677 A25 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A26 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A27 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A28 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A29 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A30 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A31 1.90995 0.00006 0.00012 0.00026 0.00038 1.91033 A32 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A33 1.98905 -0.00018 -0.00092 -0.00029 -0.00121 1.98783 A34 1.95210 0.00000 0.00013 0.00084 0.00096 1.95306 A35 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A36 1.83131 0.00009 0.00025 -0.00040 -0.00016 1.83115 A37 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A38 1.90995 0.00006 0.00012 0.00025 0.00038 1.91033 A39 1.98904 -0.00018 -0.00092 -0.00029 -0.00121 1.98783 A40 1.95210 0.00000 0.00013 0.00084 0.00096 1.95306 A41 1.83131 0.00009 0.00025 -0.00040 -0.00016 1.83115 A42 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A43 1.90705 0.00022 0.00017 0.00150 0.00167 1.90872 A44 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A45 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A46 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92851 A47 1.92816 -0.00003 0.00000 0.00036 0.00036 1.92851 A48 1.89061 0.00017 0.00051 -0.00057 -0.00006 1.89054 A49 1.90457 -0.00019 -0.00058 0.00033 -0.00025 1.90432 A50 1.90457 -0.00019 -0.00058 0.00033 -0.00025 1.90432 D1 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95634 D2 -3.11934 0.00000 0.00012 -0.00027 -0.00015 -3.11948 D3 1.05165 0.00008 0.00005 0.00088 0.00093 1.05258 D4 1.16328 0.00006 0.00046 0.00051 0.00097 1.16425 D5 -0.99907 -0.00001 0.00049 -0.00031 0.00018 -0.99889 D6 -3.11127 0.00006 0.00042 0.00084 0.00126 -3.11002 D7 -3.08816 0.00005 0.00033 0.00054 0.00087 -3.08729 D8 1.03267 -0.00002 0.00036 -0.00029 0.00008 1.03275 D9 -1.07953 0.00006 0.00029 0.00086 0.00115 -1.07837 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09997 -0.00004 0.00035 -0.00045 -0.00010 2.09987 D12 -2.10563 -0.00004 0.00029 -0.00040 -0.00011 -2.10575 D13 -2.09997 0.00004 -0.00035 0.00045 0.00010 -2.09987 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07758 -0.00001 -0.00005 0.00004 -0.00001 2.07757 D16 2.10563 0.00004 -0.00029 0.00040 0.00011 2.10575 D17 -2.07758 0.00001 0.00005 -0.00004 0.00001 -2.07757 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.11729 -0.00006 0.00013 -0.00109 -0.00096 -2.11825 D20 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D21 0.02444 -0.00001 0.00042 -0.00108 -0.00066 0.02378 D22 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D23 2.12790 0.00003 0.00028 -0.00052 -0.00023 2.12767 D24 -1.02907 0.00000 0.00005 0.00000 0.00004 -1.02903 D25 3.08501 -0.00008 -0.00043 -0.00155 -0.00199 3.08302 D26 -1.05228 -0.00005 -0.00014 -0.00058 -0.00072 -1.05299 D27 0.99295 -0.00006 -0.00035 -0.00151 -0.00186 0.99110 D28 -1.17045 -0.00006 -0.00027 -0.00126 -0.00153 -1.17198 D29 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97519 D30 3.02068 -0.00005 -0.00018 -0.00122 -0.00140 3.01928 D31 0.96398 0.00000 -0.00061 -0.00015 -0.00076 0.96322 D32 3.10988 0.00003 -0.00031 0.00083 0.00052 3.11039 D33 -1.12808 0.00001 -0.00052 -0.00010 -0.00063 -1.12870 D34 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D35 -1.16328 -0.00006 -0.00046 -0.00051 -0.00097 -1.16425 D36 3.08816 -0.00005 -0.00033 -0.00053 -0.00087 3.08729 D37 3.11934 0.00000 -0.00012 0.00027 0.00015 3.11948 D38 0.99907 0.00001 -0.00049 0.00031 -0.00018 0.99889 D39 -1.03267 0.00002 -0.00036 0.00029 -0.00008 -1.03275 D40 -1.05165 -0.00008 -0.00005 -0.00088 -0.00093 -1.05258 D41 3.11127 -0.00006 -0.00042 -0.00084 -0.00126 3.11002 D42 1.07953 -0.00006 -0.00029 -0.00086 -0.00115 1.07837 D43 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D44 2.11729 0.00006 -0.00013 0.00109 0.00096 2.11825 D45 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13292 D46 -0.02444 0.00001 -0.00042 0.00108 0.00066 -0.02378 D47 1.02907 0.00000 -0.00005 0.00000 -0.00004 1.02903 D48 -2.12791 -0.00003 -0.00028 0.00052 0.00023 -2.12767 D49 1.05228 0.00005 0.00014 0.00058 0.00072 1.05299 D50 -3.08501 0.00008 0.00044 0.00155 0.00199 -3.08302 D51 -0.99295 0.00006 0.00035 0.00151 0.00186 -0.99109 D52 -0.97545 0.00003 -0.00003 0.00029 0.00026 -0.97519 D53 1.17045 0.00006 0.00027 0.00126 0.00153 1.17198 D54 -3.02068 0.00005 0.00018 0.00122 0.00140 -3.01928 D55 -3.10988 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D56 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96322 D57 1.12808 -0.00001 0.00052 0.00010 0.00063 1.12870 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12583 0.00003 0.00025 -0.00053 -0.00028 -3.12611 D60 3.12583 -0.00003 -0.00025 0.00053 0.00028 3.12611 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12072 -0.00006 -0.00030 -0.00063 -0.00093 -2.12165 D64 2.14198 -0.00017 -0.00091 -0.00078 -0.00169 2.14030 D65 2.12072 0.00006 0.00030 0.00063 0.00093 2.12165 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02049 -0.00011 -0.00061 -0.00014 -0.00075 -2.02124 D68 -2.14199 0.00017 0.00091 0.00078 0.00169 -2.14030 D69 2.02048 0.00011 0.00061 0.00015 0.00075 2.02124 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89303 0.00010 0.00046 0.00204 0.00249 -1.89054 D72 2.27528 0.00010 0.00064 0.00192 0.00256 2.27784 D73 0.19821 0.00003 0.00021 0.00117 0.00138 0.19959 D74 1.89304 -0.00010 -0.00046 -0.00204 -0.00249 1.89054 D75 -0.19820 -0.00003 -0.00021 -0.00117 -0.00138 -0.19958 D76 -2.27528 -0.00010 -0.00064 -0.00192 -0.00256 -2.27783 D77 -2.40290 0.00011 -0.00014 -0.00008 -0.00022 -2.40312 D78 1.78317 -0.00003 -0.00014 -0.00161 -0.00175 1.78142 D79 -0.33097 -0.00008 -0.00046 -0.00191 -0.00236 -0.33333 D80 2.40289 -0.00011 0.00014 0.00008 0.00022 2.40312 D81 -1.78317 0.00003 0.00014 0.00161 0.00175 -1.78142 D82 0.33097 0.00008 0.00045 0.00191 0.00236 0.33333 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012699 0.001800 NO RMS Displacement 0.002073 0.001200 NO Predicted change in Energy=-3.890308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.549369 1.742624 0.011684 2 6 0 2.451787 1.224202 -1.450108 3 6 0 2.451785 3.815630 -1.450130 4 6 0 2.549367 3.297233 0.011671 5 1 0 1.703198 1.351538 0.585295 6 1 0 3.458992 1.343095 0.471793 7 1 0 1.703196 3.688327 0.585276 8 1 0 3.458990 3.696771 0.471773 9 6 0 1.229857 1.850148 -2.089877 10 1 0 0.424136 1.244156 -2.495954 11 6 0 1.229856 3.189671 -2.089888 12 1 0 0.424134 3.795655 -2.495975 13 1 0 2.427607 4.909202 -1.472679 14 1 0 2.427611 0.130629 -1.472638 15 6 0 3.676629 1.742597 -2.248290 16 1 0 3.649535 1.334364 -3.263306 17 6 0 3.676627 3.297224 -2.248303 18 1 0 3.649535 3.705440 -3.263325 19 6 0 5.539944 2.519921 -1.117526 20 1 0 6.608170 2.519920 -1.367067 21 1 0 5.420600 2.519929 -0.021254 22 8 0 4.934544 1.374983 -1.680863 23 8 0 4.934541 3.664849 -1.680880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554065 0.000000 3 C 2.538459 2.591428 0.000000 4 C 1.554609 2.538459 1.554065 0.000000 5 H 1.094524 2.172434 3.282543 2.197903 0.000000 6 H 1.094869 2.173086 3.289633 2.204038 1.759479 7 H 2.197903 3.282542 2.172434 1.094524 2.336788 8 H 2.204038 3.289632 2.173085 1.094869 2.931861 9 C 2.483793 1.514670 2.401146 2.872571 2.762102 10 H 3.324655 2.281570 3.437671 3.875553 3.337907 11 C 2.872571 2.401146 1.514670 2.483793 3.280151 12 H 3.875553 3.437671 2.281570 3.324655 4.135691 13 H 3.499340 3.685149 1.094072 2.194667 4.173368 14 H 2.194667 1.094072 3.685149 3.499340 2.500097 15 C 2.525509 1.551149 2.536684 2.965642 3.475135 16 H 3.478879 2.175873 3.298317 3.973499 4.312801 17 C 2.965642 2.536684 1.551149 2.525509 3.963508 18 H 3.973499 3.298317 2.175873 3.478879 4.913345 19 C 3.289810 3.365444 3.365444 3.289810 4.357217 20 H 4.356491 4.354457 4.354458 4.356491 5.406994 21 H 2.974770 3.540393 3.540394 2.974771 3.943617 22 O 2.947700 2.498012 3.489138 3.499826 3.946849 23 O 3.499824 3.489138 2.498011 2.947698 4.574772 6 7 8 9 10 6 H 0.000000 7 H 2.931861 0.000000 8 H 2.353676 1.759479 0.000000 9 C 3.433409 3.280151 3.865372 0.000000 10 H 4.245899 4.135691 4.902353 1.086881 0.000000 11 C 3.865372 2.762102 3.433409 1.339523 2.144552 12 H 4.902353 3.337907 4.245899 2.144552 2.551499 13 H 4.190686 2.500097 2.512893 3.342656 4.300413 14 H 2.512893 4.173368 4.190686 2.184570 2.510185 15 C 2.757865 3.963508 3.356324 2.454252 3.299771 16 H 3.739966 4.913345 4.423583 2.738213 3.316650 17 C 3.356323 3.475134 2.757865 2.847071 3.854234 18 H 4.423583 4.312801 3.739966 3.267098 4.129161 19 C 2.870752 4.357217 2.870752 4.468883 5.449691 20 H 3.831925 5.406995 3.831925 5.467843 6.414377 21 H 2.340073 3.943618 2.340074 4.721243 5.719824 22 O 2.610019 4.574773 3.493108 3.757363 4.585331 23 O 3.493106 3.946847 2.610016 4.145492 5.183421 11 12 13 14 15 11 C 0.000000 12 H 1.086881 0.000000 13 H 2.184570 2.510185 0.000000 14 H 3.342656 4.300413 4.778573 0.000000 15 C 2.847071 3.854234 3.491278 2.181770 0.000000 16 H 3.267097 4.129160 4.180780 2.479630 1.094370 17 C 2.454252 3.299771 2.181770 3.491278 1.554628 18 H 2.738214 3.316651 2.479630 4.180781 2.209929 19 C 4.468883 5.449691 3.939726 3.939725 2.314045 20 H 5.467843 6.414377 4.816320 4.816319 3.158278 21 H 4.721243 5.719824 4.095518 4.095516 2.933491 22 O 4.145492 5.183421 4.338062 2.806507 1.428098 23 O 3.757363 4.585331 2.806507 4.338061 2.366296 16 17 18 19 20 16 H 0.000000 17 C 2.209929 0.000000 18 H 2.371076 1.094370 0.000000 19 C 3.095733 2.314046 3.095733 0.000000 20 H 3.708744 3.158278 3.708744 1.096986 0.000000 21 H 3.879837 2.933492 3.879837 1.102749 1.794864 22 O 2.038878 2.366295 3.096202 1.412353 2.051920 23 O 3.096203 1.428098 2.038878 1.412353 2.051920 21 22 23 21 H 0.000000 22 O 2.073994 0.000000 23 O 2.073994 2.289867 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701527 0.777303 1.433523 2 6 0 0.797447 1.295714 -0.028383 3 6 0 0.797447 -1.295714 -0.028385 4 6 0 0.701527 -0.777306 1.433521 5 1 0 1.548349 1.168392 2.006170 6 1 0 -0.207573 1.176836 1.894663 7 1 0 1.548350 -1.168396 2.006167 8 1 0 -0.207572 -1.176840 1.894661 9 6 0 2.018648 0.669762 -0.669535 10 1 0 2.823907 1.275751 -1.076532 11 6 0 2.018649 -0.669760 -0.669537 12 1 0 2.823908 -1.275748 -1.076535 13 1 0 0.821599 -2.389287 -0.050953 14 1 0 0.821598 2.389287 -0.050948 15 6 0 -0.428302 0.777314 -0.825168 16 1 0 -0.402362 1.185539 -1.840217 17 6 0 -0.428301 -0.777313 -0.825169 18 1 0 -0.402363 -1.185536 -1.840219 19 6 0 -2.290331 0.000000 0.307719 20 1 0 -3.358840 0.000000 0.059392 21 1 0 -2.169741 -0.000001 1.403855 22 8 0 -1.685571 1.144933 -0.256314 23 8 0 -1.685570 -1.144933 -0.256314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115160 1.1809852 1.0821699 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8650594263 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_P_finaloptmin_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000586 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879973 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002890 0.000059271 0.000021405 2 6 -0.000071104 0.000033105 -0.000025982 3 6 -0.000071111 -0.000033118 -0.000025958 4 6 -0.000002898 -0.000059274 0.000021375 5 1 0.000010306 -0.000010798 0.000020330 6 1 -0.000043315 -0.000008759 -0.000009765 7 1 0.000010307 0.000010804 0.000020334 8 1 -0.000043313 0.000008762 -0.000009753 9 6 0.000069295 -0.000045303 0.000038130 10 1 0.000000694 -0.000009009 -0.000004449 11 6 0.000069287 0.000045297 0.000038121 12 1 0.000000696 0.000009009 -0.000004450 13 1 0.000000219 -0.000013325 0.000003558 14 1 0.000000216 0.000013327 0.000003562 15 6 0.000051645 -0.000088295 -0.000019202 16 1 0.000019555 0.000013544 0.000027837 17 6 0.000051663 0.000088310 -0.000019174 18 1 0.000019544 -0.000013528 0.000027844 19 6 0.000227147 0.000000026 0.000209064 20 1 -0.000094217 0.000000009 -0.000026030 21 1 -0.000060016 -0.000000012 -0.000116286 22 8 -0.000070865 -0.000089698 -0.000085227 23 8 -0.000070844 0.000089654 -0.000085284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227147 RMS 0.000057882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109892 RMS 0.000024799 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.84D-06 DEPred=-3.89D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.3002D-02 Trust test= 9.87D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01254 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04569 0.04931 0.05031 Eigenvalues --- 0.05186 0.05195 0.05829 0.06550 0.06910 Eigenvalues --- 0.07441 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08773 0.08875 0.09295 0.10261 0.10341 Eigenvalues --- 0.11814 0.11992 0.12223 0.14575 0.15988 Eigenvalues --- 0.16320 0.19028 0.20631 0.23356 0.24191 Eigenvalues --- 0.25471 0.25781 0.27738 0.27808 0.28787 Eigenvalues --- 0.29806 0.32402 0.32907 0.32941 0.32949 Eigenvalues --- 0.33157 0.33159 0.33287 0.33356 0.33848 Eigenvalues --- 0.34715 0.35324 0.36074 0.36215 0.36708 Eigenvalues --- 0.37039 0.39335 0.51076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.01374024D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01592 -0.01581 -0.00807 0.00796 Iteration 1 RMS(Cart)= 0.00022018 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R2 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R3 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R4 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R5 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R8 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R9 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R10 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R13 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R14 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R15 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R16 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R17 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R18 2.93782 0.00007 -0.00001 0.00035 0.00034 2.93816 R19 2.69871 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R20 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R21 2.69871 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R22 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07275 R23 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R24 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R25 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 A1 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A2 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A3 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A4 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A5 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A6 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A7 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A8 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A9 1.89964 0.00004 -0.00001 0.00025 0.00024 1.89989 A10 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A11 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85615 A12 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A13 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A14 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A15 1.89964 0.00004 -0.00001 0.00025 0.00024 1.89989 A16 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A17 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85615 A18 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A19 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A20 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A21 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A22 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A23 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A24 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A25 2.12403 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A26 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A27 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A28 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A29 2.12403 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A30 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A31 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A32 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A33 1.98783 0.00001 0.00001 0.00011 0.00012 1.98795 A34 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A35 1.86952 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A36 1.83115 0.00002 0.00002 0.00003 0.00005 1.83119 A37 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A38 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A39 1.98783 0.00001 0.00001 0.00011 0.00012 1.98795 A40 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A41 1.83115 0.00002 0.00002 0.00003 0.00005 1.83119 A42 1.86952 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A43 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 A44 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A45 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A46 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A47 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A48 1.89054 0.00000 -0.00004 0.00003 -0.00002 1.89053 A49 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 A50 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 D1 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D2 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D3 1.05258 0.00001 0.00003 -0.00003 0.00000 1.05259 D4 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D5 -0.99889 0.00001 -0.00001 0.00021 0.00020 -0.99869 D6 -3.11002 0.00001 0.00002 0.00013 0.00016 -3.10986 D7 -3.08729 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D8 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03269 D9 -1.07837 -0.00001 -0.00003 -0.00008 -0.00010 -1.07848 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09987 0.00001 -0.00004 0.00021 0.00016 2.10004 D12 -2.10575 0.00000 -0.00006 0.00007 0.00000 -2.10574 D13 -2.09987 -0.00001 0.00004 -0.00021 -0.00016 -2.10004 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D16 2.10575 0.00000 0.00006 -0.00007 0.00000 2.10574 D17 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D20 1.00824 0.00001 0.00002 0.00002 0.00003 1.00827 D21 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D22 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D23 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D24 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02922 D25 3.08302 0.00001 -0.00011 0.00016 0.00005 3.08308 D26 -1.05299 0.00001 -0.00002 0.00009 0.00006 -1.05293 D27 0.99110 0.00002 -0.00001 0.00012 0.00011 0.99121 D28 -1.17198 0.00001 -0.00009 0.00019 0.00011 -1.17187 D29 0.97519 0.00000 0.00000 0.00011 0.00011 0.97531 D30 3.01928 0.00002 0.00002 0.00015 0.00017 3.01945 D31 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D32 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D33 -1.12870 0.00001 0.00002 0.00008 0.00010 -1.12860 D34 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D35 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D36 3.08729 0.00001 0.00008 0.00005 0.00013 3.08742 D37 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D38 0.99889 -0.00001 0.00001 -0.00021 -0.00020 0.99869 D39 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03269 D40 -1.05258 -0.00001 -0.00003 0.00003 0.00000 -1.05259 D41 3.11002 -0.00001 -0.00002 -0.00013 -0.00016 3.10986 D42 1.07837 0.00001 0.00003 0.00008 0.00010 1.07848 D43 -1.00824 -0.00001 -0.00002 -0.00002 -0.00003 -1.00827 D44 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D45 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D46 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02356 D47 1.02903 0.00002 0.00000 0.00020 0.00020 1.02922 D48 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D49 1.05299 -0.00001 0.00002 -0.00009 -0.00006 1.05293 D50 -3.08302 -0.00001 0.00011 -0.00017 -0.00005 -3.08307 D51 -0.99109 -0.00002 0.00001 -0.00012 -0.00011 -0.99121 D52 -0.97519 0.00000 0.00000 -0.00012 -0.00011 -0.97531 D53 1.17198 -0.00001 0.00009 -0.00019 -0.00011 1.17187 D54 -3.01928 -0.00002 -0.00002 -0.00015 -0.00017 -3.01944 D55 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D56 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D57 1.12870 -0.00001 -0.00002 -0.00008 -0.00010 1.12860 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D60 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D64 2.14030 0.00001 0.00001 0.00009 0.00011 2.14040 D65 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02124 0.00001 0.00007 0.00011 0.00018 -2.02106 D68 -2.14030 -0.00001 -0.00001 -0.00009 -0.00011 -2.14040 D69 2.02124 -0.00001 -0.00007 -0.00011 -0.00018 2.02106 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89054 0.00001 -0.00003 0.00035 0.00033 -1.89022 D72 2.27784 0.00000 0.00001 0.00021 0.00022 2.27806 D73 0.19959 0.00000 -0.00003 0.00031 0.00028 0.19986 D74 1.89054 -0.00001 0.00003 -0.00035 -0.00033 1.89022 D75 -0.19958 0.00000 0.00003 -0.00031 -0.00028 -0.19986 D76 -2.27783 0.00000 -0.00001 -0.00021 -0.00023 -2.27806 D77 -2.40312 0.00002 0.00021 -0.00043 -0.00021 -2.40333 D78 1.78142 -0.00004 -0.00004 -0.00085 -0.00090 1.78052 D79 -0.33333 0.00000 0.00006 -0.00053 -0.00047 -0.33380 D80 2.40312 -0.00002 -0.00021 0.00043 0.00021 2.40333 D81 -1.78142 0.00004 0.00004 0.00085 0.00090 -1.78052 D82 0.33333 0.00000 -0.00006 0.00053 0.00047 0.33380 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001424 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-2.371983D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5546 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5147 -DE/DX = -0.0001 ! ! R6 R(2,14) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5511 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5147 -DE/DX = -0.0001 ! ! R10 R(3,13) 1.0941 -DE/DX = 0.0 ! ! R11 R(3,17) 1.5511 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0945 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0949 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3395 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0869 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0944 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5546 -DE/DX = 0.0001 ! ! R19 R(15,22) 1.4281 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0944 -DE/DX = 0.0 ! ! R21 R(17,23) 1.4281 -DE/DX = 0.0 ! ! R22 R(19,20) 1.097 -DE/DX = -0.0001 ! ! R23 R(19,21) 1.1027 -DE/DX = -0.0001 ! ! R24 R(19,22) 1.4124 -DE/DX = 0.0001 ! ! R25 R(19,23) 1.4124 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 109.4864 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.9788 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.0096 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.9354 -DE/DX = 0.0 ! ! A5 A(4,1,6) 111.4023 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.9578 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.0652 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.7442 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.8416 -DE/DX = 0.0 ! ! A10 A(9,2,14) 112.7395 -DE/DX = 0.0 ! ! A11 A(9,2,15) 106.3537 -DE/DX = 0.0 ! ! A12 A(14,2,15) 109.9317 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.0652 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.7442 -DE/DX = 0.0 ! ! A15 A(4,3,17) 108.8416 -DE/DX = 0.0 ! ! A16 A(11,3,13) 112.7395 -DE/DX = 0.0 ! ! A17 A(11,3,17) 106.3537 -DE/DX = 0.0 ! ! A18 A(13,3,17) 109.9317 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.4864 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.9354 -DE/DX = 0.0 ! ! A21 A(1,4,8) 111.4023 -DE/DX = 0.0 ! ! A22 A(3,4,7) 108.9788 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.0096 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.9578 -DE/DX = 0.0 ! ! A25 A(2,9,10) 121.6977 -DE/DX = 0.0 ! ! A26 A(2,9,11) 114.4098 -DE/DX = 0.0 ! ! A27 A(10,9,11) 123.8864 -DE/DX = 0.0 ! ! A28 A(3,11,9) 114.4098 -DE/DX = 0.0 ! ! A29 A(3,11,12) 121.6977 -DE/DX = 0.0 ! ! A30 A(9,11,12) 123.8864 -DE/DX = 0.0 ! ! A31 A(2,15,16) 109.4538 -DE/DX = 0.0 ! ! A32 A(2,15,17) 109.5241 -DE/DX = 0.0 ! ! A33 A(2,15,22) 113.8943 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9021 -DE/DX = 0.0 ! ! A35 A(16,15,22) 107.1158 -DE/DX = 0.0 ! ! A36 A(17,15,22) 104.917 -DE/DX = 0.0 ! ! A37 A(3,17,15) 109.5241 -DE/DX = 0.0 ! ! A38 A(3,17,18) 109.4538 -DE/DX = 0.0 ! ! A39 A(3,17,23) 113.8943 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9021 -DE/DX = 0.0 ! ! A41 A(15,17,23) 104.917 -DE/DX = 0.0 ! ! A42 A(18,17,23) 107.1158 -DE/DX = 0.0 ! ! A43 A(20,19,21) 109.3617 -DE/DX = 0.0001 ! ! A44 A(20,19,22) 109.0671 -DE/DX = 0.0 ! ! A45 A(20,19,23) 109.0671 -DE/DX = 0.0 ! ! A46 A(21,19,22) 110.4957 -DE/DX = 0.0 ! ! A47 A(21,19,23) 110.4957 -DE/DX = 0.0 ! ! A48 A(22,19,23) 108.3202 -DE/DX = 0.0 ! ! A49 A(15,22,19) 109.1093 -DE/DX = 0.0 ! ! A50 A(17,23,19) 109.1093 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -54.794 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.7331 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 60.3085 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 66.7066 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -57.2325 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -178.1909 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -176.8887 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 59.1722 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -61.7862 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.3137 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.6503 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.3137 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 119.0359 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.6503 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -119.0359 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -121.3666 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.7679 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 1.3626 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -179.5029 -DE/DX = 0.0 ! ! D23 D(15,2,9,10) 121.9067 -DE/DX = 0.0 ! ! D24 D(15,2,9,11) -58.9588 -DE/DX = 0.0 ! ! D25 D(1,2,15,16) 176.6442 -DE/DX = 0.0 ! ! D26 D(1,2,15,17) -60.332 -DE/DX = 0.0 ! ! D27 D(1,2,15,22) 56.7856 -DE/DX = 0.0 ! ! D28 D(9,2,15,16) -67.1495 -DE/DX = 0.0 ! ! D29 D(9,2,15,17) 55.8744 -DE/DX = 0.0 ! ! D30 D(9,2,15,22) 172.9919 -DE/DX = 0.0 ! ! D31 D(14,2,15,16) 55.1886 -DE/DX = 0.0 ! ! D32 D(14,2,15,17) 178.2125 -DE/DX = 0.0 ! ! D33 D(14,2,15,22) -64.6699 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 54.794 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -66.7066 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 176.8887 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 178.7331 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 57.2325 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -59.1722 -DE/DX = 0.0 ! ! D40 D(17,3,4,1) -60.3085 -DE/DX = 0.0 ! ! D41 D(17,3,4,7) 178.1909 -DE/DX = 0.0 ! ! D42 D(17,3,4,8) 61.7862 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -57.7679 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 121.3666 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 179.5029 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -1.3626 -DE/DX = 0.0 ! ! D47 D(17,3,11,9) 58.9588 -DE/DX = 0.0 ! ! D48 D(17,3,11,12) -121.9067 -DE/DX = 0.0 ! ! D49 D(4,3,17,15) 60.332 -DE/DX = 0.0 ! ! D50 D(4,3,17,18) -176.6441 -DE/DX = 0.0 ! ! D51 D(4,3,17,23) -56.7855 -DE/DX = 0.0 ! ! D52 D(11,3,17,15) -55.8743 -DE/DX = 0.0 ! ! D53 D(11,3,17,18) 67.1496 -DE/DX = 0.0 ! ! D54 D(11,3,17,23) -172.9919 -DE/DX = 0.0 ! ! D55 D(13,3,17,15) -178.2124 -DE/DX = 0.0 ! ! D56 D(13,3,17,18) -55.1886 -DE/DX = 0.0 ! ! D57 D(13,3,17,23) 64.67 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -179.1129 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) 179.1129 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D62 D(2,15,17,3) 0.0 -DE/DX = 0.0 ! ! D63 D(2,15,17,18) -121.5616 -DE/DX = 0.0 ! ! D64 D(2,15,17,23) 122.63 -DE/DX = 0.0 ! ! D65 D(16,15,17,3) 121.5615 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0001 -DE/DX = 0.0 ! ! D67 D(16,15,17,23) -115.8084 -DE/DX = 0.0 ! ! D68 D(22,15,17,3) -122.6301 -DE/DX = 0.0 ! ! D69 D(22,15,17,18) 115.8083 -DE/DX = 0.0 ! ! D70 D(22,15,17,23) -0.0001 -DE/DX = 0.0 ! ! D71 D(2,15,22,19) -108.3201 -DE/DX = 0.0 ! ! D72 D(16,15,22,19) 130.5104 -DE/DX = 0.0 ! ! D73 D(17,15,22,19) 11.4354 -DE/DX = 0.0 ! ! D74 D(3,17,23,19) 108.3202 -DE/DX = 0.0 ! ! D75 D(15,17,23,19) -11.4353 -DE/DX = 0.0 ! ! D76 D(18,17,23,19) -130.5103 -DE/DX = 0.0 ! ! D77 D(20,19,22,15) -137.6885 -DE/DX = 0.0 ! ! D78 D(21,19,22,15) 102.0678 -DE/DX = 0.0 ! ! D79 D(23,19,22,15) -19.0987 -DE/DX = 0.0 ! ! D80 D(20,19,23,17) 137.6885 -DE/DX = 0.0 ! ! D81 D(21,19,23,17) -102.0678 -DE/DX = 0.0 ! ! D82 D(22,19,23,17) 19.0986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.549369 1.742624 0.011684 2 6 0 2.451787 1.224202 -1.450108 3 6 0 2.451785 3.815630 -1.450130 4 6 0 2.549367 3.297233 0.011671 5 1 0 1.703198 1.351538 0.585295 6 1 0 3.458992 1.343095 0.471793 7 1 0 1.703196 3.688327 0.585276 8 1 0 3.458990 3.696771 0.471773 9 6 0 1.229857 1.850148 -2.089877 10 1 0 0.424136 1.244156 -2.495954 11 6 0 1.229856 3.189671 -2.089888 12 1 0 0.424134 3.795655 -2.495975 13 1 0 2.427607 4.909202 -1.472679 14 1 0 2.427611 0.130629 -1.472638 15 6 0 3.676629 1.742597 -2.248290 16 1 0 3.649535 1.334364 -3.263306 17 6 0 3.676627 3.297224 -2.248303 18 1 0 3.649535 3.705440 -3.263325 19 6 0 5.539944 2.519921 -1.117526 20 1 0 6.608170 2.519920 -1.367067 21 1 0 5.420600 2.519929 -0.021254 22 8 0 4.934544 1.374983 -1.680863 23 8 0 4.934541 3.664849 -1.680880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554065 0.000000 3 C 2.538459 2.591428 0.000000 4 C 1.554609 2.538459 1.554065 0.000000 5 H 1.094524 2.172434 3.282543 2.197903 0.000000 6 H 1.094869 2.173086 3.289633 2.204038 1.759479 7 H 2.197903 3.282542 2.172434 1.094524 2.336788 8 H 2.204038 3.289632 2.173085 1.094869 2.931861 9 C 2.483793 1.514670 2.401146 2.872571 2.762102 10 H 3.324655 2.281570 3.437671 3.875553 3.337907 11 C 2.872571 2.401146 1.514670 2.483793 3.280151 12 H 3.875553 3.437671 2.281570 3.324655 4.135691 13 H 3.499340 3.685149 1.094072 2.194667 4.173368 14 H 2.194667 1.094072 3.685149 3.499340 2.500097 15 C 2.525509 1.551149 2.536684 2.965642 3.475135 16 H 3.478879 2.175873 3.298317 3.973499 4.312801 17 C 2.965642 2.536684 1.551149 2.525509 3.963508 18 H 3.973499 3.298317 2.175873 3.478879 4.913345 19 C 3.289810 3.365444 3.365444 3.289810 4.357217 20 H 4.356491 4.354457 4.354458 4.356491 5.406994 21 H 2.974770 3.540393 3.540394 2.974771 3.943617 22 O 2.947700 2.498012 3.489138 3.499826 3.946849 23 O 3.499824 3.489138 2.498011 2.947698 4.574772 6 7 8 9 10 6 H 0.000000 7 H 2.931861 0.000000 8 H 2.353676 1.759479 0.000000 9 C 3.433409 3.280151 3.865372 0.000000 10 H 4.245899 4.135691 4.902353 1.086881 0.000000 11 C 3.865372 2.762102 3.433409 1.339523 2.144552 12 H 4.902353 3.337907 4.245899 2.144552 2.551499 13 H 4.190686 2.500097 2.512893 3.342656 4.300413 14 H 2.512893 4.173368 4.190686 2.184570 2.510185 15 C 2.757865 3.963508 3.356324 2.454252 3.299771 16 H 3.739966 4.913345 4.423583 2.738213 3.316650 17 C 3.356323 3.475134 2.757865 2.847071 3.854234 18 H 4.423583 4.312801 3.739966 3.267098 4.129161 19 C 2.870752 4.357217 2.870752 4.468883 5.449691 20 H 3.831925 5.406995 3.831925 5.467843 6.414377 21 H 2.340073 3.943618 2.340074 4.721243 5.719824 22 O 2.610019 4.574773 3.493108 3.757363 4.585331 23 O 3.493106 3.946847 2.610016 4.145492 5.183421 11 12 13 14 15 11 C 0.000000 12 H 1.086881 0.000000 13 H 2.184570 2.510185 0.000000 14 H 3.342656 4.300413 4.778573 0.000000 15 C 2.847071 3.854234 3.491278 2.181770 0.000000 16 H 3.267097 4.129160 4.180780 2.479630 1.094370 17 C 2.454252 3.299771 2.181770 3.491278 1.554628 18 H 2.738214 3.316651 2.479630 4.180781 2.209929 19 C 4.468883 5.449691 3.939726 3.939725 2.314045 20 H 5.467843 6.414377 4.816320 4.816319 3.158278 21 H 4.721243 5.719824 4.095518 4.095516 2.933491 22 O 4.145492 5.183421 4.338062 2.806507 1.428098 23 O 3.757363 4.585331 2.806507 4.338061 2.366296 16 17 18 19 20 16 H 0.000000 17 C 2.209929 0.000000 18 H 2.371076 1.094370 0.000000 19 C 3.095733 2.314046 3.095733 0.000000 20 H 3.708744 3.158278 3.708744 1.096986 0.000000 21 H 3.879837 2.933492 3.879837 1.102749 1.794864 22 O 2.038878 2.366295 3.096202 1.412353 2.051920 23 O 3.096203 1.428098 2.038878 1.412353 2.051920 21 22 23 21 H 0.000000 22 O 2.073994 0.000000 23 O 2.073994 2.289867 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701527 0.777303 1.433523 2 6 0 0.797447 1.295714 -0.028383 3 6 0 0.797447 -1.295714 -0.028385 4 6 0 0.701527 -0.777306 1.433521 5 1 0 1.548349 1.168392 2.006170 6 1 0 -0.207573 1.176836 1.894663 7 1 0 1.548350 -1.168396 2.006167 8 1 0 -0.207572 -1.176840 1.894661 9 6 0 2.018648 0.669762 -0.669535 10 1 0 2.823907 1.275751 -1.076532 11 6 0 2.018649 -0.669760 -0.669537 12 1 0 2.823908 -1.275748 -1.076535 13 1 0 0.821599 -2.389287 -0.050953 14 1 0 0.821598 2.389287 -0.050948 15 6 0 -0.428302 0.777314 -0.825168 16 1 0 -0.402362 1.185539 -1.840217 17 6 0 -0.428301 -0.777313 -0.825169 18 1 0 -0.402363 -1.185536 -1.840219 19 6 0 -2.290331 0.000000 0.307719 20 1 0 -3.358840 0.000000 0.059392 21 1 0 -2.169741 -0.000001 1.403855 22 8 0 -1.685571 1.144933 -0.256314 23 8 0 -1.685570 -1.144933 -0.256314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115160 1.1809852 1.0821699 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10655 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46304 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82176 2.82568 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15596 4.01868 4.17455 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086297 0.345633 -0.039856 0.357693 0.368588 0.362107 2 C 0.345633 5.070546 0.009582 -0.039856 -0.030500 -0.033509 3 C -0.039856 0.009582 5.070546 0.345633 0.001613 0.001503 4 C 0.357693 -0.039856 0.345633 5.086297 -0.030335 -0.032808 5 H 0.368588 -0.030500 0.001613 -0.030335 0.591211 -0.035696 6 H 0.362107 -0.033509 0.001503 -0.032808 -0.035696 0.587261 7 H -0.030335 0.001613 -0.030500 0.368588 -0.010652 0.004162 8 H -0.032808 0.001503 -0.033509 0.362107 0.004162 -0.009996 9 C -0.025714 0.345817 -0.051475 -0.033367 -0.004798 0.005132 10 H 0.003483 -0.041981 0.005506 -0.000176 0.000493 -0.000181 11 C -0.033367 -0.051475 0.345818 -0.025714 0.002125 0.000880 12 H -0.000176 0.005506 -0.041981 0.003483 -0.000003 0.000019 13 H 0.005162 -0.000011 0.370090 -0.040577 -0.000145 -0.000134 14 H -0.040577 0.370090 -0.000011 0.005162 -0.002393 -0.001200 15 C -0.025786 0.347118 -0.048200 -0.024581 0.004510 -0.009895 16 H 0.006121 -0.063394 0.003266 0.000110 -0.000159 0.000255 17 C -0.024581 -0.048200 0.347118 -0.025786 0.000201 0.002526 18 H 0.000110 0.003266 -0.063394 0.006121 0.000008 -0.000040 19 C 0.000602 0.001077 0.001077 0.000602 0.000015 -0.000480 20 H 0.000148 -0.000426 -0.000426 0.000148 -0.000002 0.000119 21 H -0.001133 0.002674 0.002674 -0.001133 0.000022 0.000190 22 O -0.001634 -0.045177 -0.001098 0.000883 0.000158 0.009463 23 O 0.000883 -0.001098 -0.045177 -0.001634 -0.000019 -0.000390 7 8 9 10 11 12 1 C -0.030335 -0.032808 -0.025714 0.003483 -0.033367 -0.000176 2 C 0.001613 0.001503 0.345817 -0.041981 -0.051475 0.005506 3 C -0.030500 -0.033509 -0.051475 0.005506 0.345818 -0.041981 4 C 0.368588 0.362107 -0.033367 -0.000176 -0.025714 0.003483 5 H -0.010652 0.004162 -0.004798 0.000493 0.002125 -0.000003 6 H 0.004162 -0.009996 0.005132 -0.000181 0.000880 0.000019 7 H 0.591211 -0.035696 0.002125 -0.000003 -0.004798 0.000493 8 H -0.035696 0.587260 0.000880 0.000019 0.005132 -0.000181 9 C 0.002125 0.000880 4.978395 0.366283 0.654522 -0.047069 10 H -0.000003 0.000019 0.366283 0.592960 -0.047069 -0.006582 11 C -0.004798 0.005132 0.654522 -0.047069 4.978395 0.366283 12 H 0.000493 -0.000181 -0.047069 -0.006582 0.366283 0.592960 13 H -0.002393 -0.001200 0.006776 -0.000131 -0.035311 -0.005881 14 H -0.000145 -0.000134 -0.035311 -0.005881 0.006776 -0.000131 15 C 0.000201 0.002526 -0.033693 0.002220 -0.017402 0.000008 16 H 0.000008 -0.000040 0.002431 0.000333 0.001584 0.000010 17 C 0.004510 -0.009895 -0.017402 0.000008 -0.033693 0.002220 18 H -0.000159 0.000255 0.001584 0.000010 0.002431 0.000333 19 C 0.000015 -0.000480 -0.000127 0.000001 -0.000127 0.000001 20 H -0.000002 0.000119 0.000015 0.000000 0.000015 0.000000 21 H 0.000022 0.000190 -0.000110 0.000000 -0.000110 0.000000 22 O -0.000019 -0.000390 0.002474 -0.000051 0.000846 0.000003 23 O 0.000158 0.009463 0.000846 0.000003 0.002474 -0.000051 13 14 15 16 17 18 1 C 0.005162 -0.040577 -0.025786 0.006121 -0.024581 0.000110 2 C -0.000011 0.370090 0.347118 -0.063394 -0.048200 0.003266 3 C 0.370090 -0.000011 -0.048200 0.003266 0.347118 -0.063394 4 C -0.040577 0.005162 -0.024581 0.000110 -0.025786 0.006121 5 H -0.000145 -0.002393 0.004510 -0.000159 0.000201 0.000008 6 H -0.000134 -0.001200 -0.009895 0.000255 0.002526 -0.000040 7 H -0.002393 -0.000145 0.000201 0.000008 0.004510 -0.000159 8 H -0.001200 -0.000134 0.002526 -0.000040 -0.009895 0.000255 9 C 0.006776 -0.035311 -0.033693 0.002431 -0.017402 0.001584 10 H -0.000131 -0.005881 0.002220 0.000333 0.000008 0.000010 11 C -0.035311 0.006776 -0.017402 0.001584 -0.033693 0.002431 12 H -0.005881 -0.000131 0.000008 0.000010 0.002220 0.000333 13 H 0.610101 0.000000 0.005516 -0.000168 -0.036973 -0.004994 14 H 0.000000 0.610101 -0.036973 -0.004994 0.005516 -0.000168 15 C 0.005516 -0.036973 4.895960 0.375348 0.330847 -0.036499 16 H -0.000168 -0.004994 0.375348 0.615013 -0.036499 -0.006016 17 C -0.036973 0.005516 0.330847 -0.036499 4.895960 0.375348 18 H -0.004994 -0.000168 -0.036499 -0.006016 0.375348 0.615013 19 C -0.000360 -0.000360 -0.057770 0.005694 -0.057770 0.005694 20 H -0.000002 -0.000002 0.002829 0.000248 0.002829 0.000248 21 H 0.000073 0.000073 0.002013 -0.000608 0.002013 -0.000608 22 O -0.000074 0.000839 0.227047 -0.042461 -0.032037 0.002697 23 O 0.000839 -0.000074 -0.032037 0.002697 0.227047 -0.042461 19 20 21 22 23 1 C 0.000602 0.000148 -0.001133 -0.001634 0.000883 2 C 0.001077 -0.000426 0.002674 -0.045177 -0.001098 3 C 0.001077 -0.000426 0.002674 -0.001098 -0.045177 4 C 0.000602 0.000148 -0.001133 0.000883 -0.001634 5 H 0.000015 -0.000002 0.000022 0.000158 -0.000019 6 H -0.000480 0.000119 0.000190 0.009463 -0.000390 7 H 0.000015 -0.000002 0.000022 -0.000019 0.000158 8 H -0.000480 0.000119 0.000190 -0.000390 0.009463 9 C -0.000127 0.000015 -0.000110 0.002474 0.000846 10 H 0.000001 0.000000 0.000000 -0.000051 0.000003 11 C -0.000127 0.000015 -0.000110 0.000846 0.002474 12 H 0.000001 0.000000 0.000000 0.000003 -0.000051 13 H -0.000360 -0.000002 0.000073 -0.000074 0.000839 14 H -0.000360 -0.000002 0.000073 0.000839 -0.000074 15 C -0.057770 0.002829 0.002013 0.227047 -0.032037 16 H 0.005694 0.000248 -0.000608 -0.042461 0.002697 17 C -0.057770 0.002829 0.002013 -0.032037 0.227047 18 H 0.005694 0.000248 -0.000608 0.002697 -0.042461 19 C 4.641953 0.373221 0.352791 0.264207 0.264207 20 H 0.373221 0.617899 -0.073484 -0.033602 -0.033602 21 H 0.352791 -0.073484 0.701773 -0.053403 -0.053403 22 O 0.264207 -0.033602 -0.053403 8.257476 -0.048506 23 O 0.264207 -0.033602 -0.053403 -0.048506 8.257476 Mulliken charges: 1 1 C -0.280858 2 C -0.148797 3 C -0.148797 4 C -0.280858 5 H 0.141595 6 H 0.150712 7 H 0.141595 8 H 0.150712 9 C -0.118214 10 H 0.130734 11 C -0.118214 12 H 0.130734 13 H 0.129801 14 H 0.129801 15 C 0.126690 16 H 0.141224 17 C 0.126690 18 H 0.141224 19 C 0.206318 20 H 0.143707 21 H 0.119483 22 O -0.507641 23 O -0.507641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011448 2 C -0.018997 3 C -0.018997 4 C 0.011449 9 C 0.012520 11 C 0.012520 15 C 0.267915 17 C 0.267914 19 C 0.469509 22 O -0.507641 23 O -0.507641 Electronic spatial extent (au): = 1323.8377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3956 Y= 0.0000 Z= 0.1069 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4595 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2496 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4213 YY= -1.7996 ZZ= 1.3782 XY= 0.0000 XZ= -2.2496 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0233 YYY= 0.0000 ZZZ= -2.8509 XYY= 8.7965 XXY= 0.0000 XXZ= 1.5943 XZZ= -5.9708 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7026 YYYY= -446.1384 ZZZZ= -383.2103 XXXY= 0.0000 XXXZ= -18.3451 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7471 ZZZY= 0.0000 XXYY= -234.1636 XXZZ= -209.6011 YYZZ= -135.7999 XXYZ= 0.0000 YYXZ= -4.0965 ZZXY= 0.0000 N-N= 6.768650594263D+02 E-N=-2.518922343161D+03 KE= 4.960157388182D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d)|C9H12O2|YTS15|18-N ov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,2.549368577,1.7426236986,0.011683 5748|C,2.4517873133,1.2242022704,-1.450108202|C,2.4517849238,3.8156298 45,-1.4501299795|C,2.5493671016,3.2972331158,0.011670559|H,1.703198100 7,1.3515381882,0.5852952171|H,3.4589918628,1.3430950673,0.4717930299|H ,1.7031958491,3.6883266061,0.5852755951|H,3.4589896794,3.6967711639,0. 4717731788|C,1.2298569489,1.8501481967,-2.0898769854|H,0.4241364394,1. 2441559021,-2.4959539793|C,1.2298557509,3.1896709372,-2.0898882749|H,0 .4241341062,3.7956549191,-2.4959754251|H,2.4276069548,4.9092024949,-1. 4726785365|H,2.4276113852,0.1306291924,-1.472638488|C,3.6766285512,1.7 425967259,-2.2482900899|H,3.6495353266,1.334364203,-3.2633059745|C,3.6 76627386,3.2972242348,-2.2483026929|H,3.649534612,3.7054401557,-3.2633 252772|C,5.5399442211,2.5199208424,-1.1175257187|H,6.6081702949,2.5199 199356,-1.3670670399|H,5.4205998413,2.5199290545,-0.021254215|O,4.9345 437308,1.3749828124,-1.6808626559|O,4.934541333,3.664849368,-1.6808796 199||Version=EM64W-G09RevD.01|State=1-A|HF=-500.58488|RMSD=8.158e-009| RMSF=5.788e-005|Dipole=-0.5490079,-0.0000003,0.0426751|Quadrupole=0.31 70476,-1.337927,1.0208794,0.0000151,1.6733053,0.0000176|PG=C01 [X(C9H1 2O2)]||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 6 minutes 8.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 18 21:20:06 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_P_finaloptmin_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.549368577,1.7426236986,0.0116835748 C,0,2.4517873133,1.2242022704,-1.450108202 C,0,2.4517849238,3.815629845,-1.4501299795 C,0,2.5493671016,3.2972331158,0.011670559 H,0,1.7031981007,1.3515381882,0.5852952171 H,0,3.4589918628,1.3430950673,0.4717930299 H,0,1.7031958491,3.6883266061,0.5852755951 H,0,3.4589896794,3.6967711639,0.4717731788 C,0,1.2298569489,1.8501481967,-2.0898769854 H,0,0.4241364394,1.2441559021,-2.4959539793 C,0,1.2298557509,3.1896709372,-2.0898882749 H,0,0.4241341062,3.7956549191,-2.4959754251 H,0,2.4276069548,4.9092024949,-1.4726785365 H,0,2.4276113852,0.1306291924,-1.472638488 C,0,3.6766285512,1.7425967259,-2.2482900899 H,0,3.6495353266,1.334364203,-3.2633059745 C,0,3.676627386,3.2972242348,-2.2483026929 H,0,3.649534612,3.7054401557,-3.2633252772 C,0,5.5399442211,2.5199208424,-1.1175257187 H,0,6.6081702949,2.5199199356,-1.3670670399 H,0,5.4205998413,2.5199290545,-0.021254215 O,0,4.9345437308,1.3749828124,-1.6808626559 O,0,4.934541333,3.664849368,-1.6808796199 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5546 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5147 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.5511 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5541 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5147 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(3,17) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3395 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5546 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4281 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(17,23) 1.4281 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.097 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.1027 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4124 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.4864 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.9788 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.0096 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.9354 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 111.4023 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.9578 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 108.0652 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.7442 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 108.8416 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 112.7395 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 106.3537 calculate D2E/DX2 analytically ! ! A12 A(14,2,15) 109.9317 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 108.0652 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.7442 calculate D2E/DX2 analytically ! ! A15 A(4,3,17) 108.8416 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 112.7395 calculate D2E/DX2 analytically ! ! A17 A(11,3,17) 106.3537 calculate D2E/DX2 analytically ! ! A18 A(13,3,17) 109.9317 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.4864 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.9354 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 111.4023 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 108.9788 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.0096 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.9578 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 121.6977 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 114.4098 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 123.8864 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 114.4098 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 121.6977 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 123.8864 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 109.4538 calculate D2E/DX2 analytically ! ! A32 A(2,15,17) 109.5241 calculate D2E/DX2 analytically ! ! A33 A(2,15,22) 113.8943 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9021 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 107.1158 calculate D2E/DX2 analytically ! ! A36 A(17,15,22) 104.917 calculate D2E/DX2 analytically ! ! A37 A(3,17,15) 109.5241 calculate D2E/DX2 analytically ! ! A38 A(3,17,18) 109.4538 calculate D2E/DX2 analytically ! ! A39 A(3,17,23) 113.8943 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9021 calculate D2E/DX2 analytically ! ! A41 A(15,17,23) 104.917 calculate D2E/DX2 analytically ! ! A42 A(18,17,23) 107.1158 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 109.3617 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 109.0671 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 109.0671 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 110.4957 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 110.4957 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 108.3202 calculate D2E/DX2 analytically ! ! A49 A(15,22,19) 109.1093 calculate D2E/DX2 analytically ! ! A50 A(17,23,19) 109.1093 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -54.794 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -178.7331 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 60.3085 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 66.7066 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -57.2325 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -178.1909 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -176.8887 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 59.1722 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -61.7862 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.3137 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.6503 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.3137 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 119.0359 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.6503 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -119.0359 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -121.3666 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 57.7679 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) 1.3626 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) -179.5029 calculate D2E/DX2 analytically ! ! D23 D(15,2,9,10) 121.9067 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,11) -58.9588 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,16) 176.6442 calculate D2E/DX2 analytically ! ! D26 D(1,2,15,17) -60.332 calculate D2E/DX2 analytically ! ! D27 D(1,2,15,22) 56.7856 calculate D2E/DX2 analytically ! ! D28 D(9,2,15,16) -67.1495 calculate D2E/DX2 analytically ! ! D29 D(9,2,15,17) 55.8744 calculate D2E/DX2 analytically ! ! D30 D(9,2,15,22) 172.9919 calculate D2E/DX2 analytically ! ! D31 D(14,2,15,16) 55.1886 calculate D2E/DX2 analytically ! ! D32 D(14,2,15,17) 178.2125 calculate D2E/DX2 analytically ! ! D33 D(14,2,15,22) -64.6699 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 54.794 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -66.7066 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 176.8887 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 178.7331 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 57.2325 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -59.1722 calculate D2E/DX2 analytically ! ! D40 D(17,3,4,1) -60.3085 calculate D2E/DX2 analytically ! ! D41 D(17,3,4,7) 178.1909 calculate D2E/DX2 analytically ! ! D42 D(17,3,4,8) 61.7862 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -57.7679 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 121.3666 calculate D2E/DX2 analytically ! ! D45 D(13,3,11,9) 179.5029 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,12) -1.3626 calculate D2E/DX2 analytically ! ! D47 D(17,3,11,9) 58.9588 calculate D2E/DX2 analytically ! ! D48 D(17,3,11,12) -121.9067 calculate D2E/DX2 analytically ! ! D49 D(4,3,17,15) 60.332 calculate D2E/DX2 analytically ! ! D50 D(4,3,17,18) -176.6441 calculate D2E/DX2 analytically ! ! D51 D(4,3,17,23) -56.7855 calculate D2E/DX2 analytically ! ! D52 D(11,3,17,15) -55.8743 calculate D2E/DX2 analytically ! ! D53 D(11,3,17,18) 67.1496 calculate D2E/DX2 analytically ! ! D54 D(11,3,17,23) -172.9919 calculate D2E/DX2 analytically ! ! D55 D(13,3,17,15) -178.2124 calculate D2E/DX2 analytically ! ! D56 D(13,3,17,18) -55.1886 calculate D2E/DX2 analytically ! ! D57 D(13,3,17,23) 64.67 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) -179.1129 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,3) 179.1129 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D62 D(2,15,17,3) 0.0 calculate D2E/DX2 analytically ! ! D63 D(2,15,17,18) -121.5616 calculate D2E/DX2 analytically ! ! D64 D(2,15,17,23) 122.63 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,3) 121.5615 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0001 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,23) -115.8084 calculate D2E/DX2 analytically ! ! D68 D(22,15,17,3) -122.6301 calculate D2E/DX2 analytically ! ! D69 D(22,15,17,18) 115.8083 calculate D2E/DX2 analytically ! ! D70 D(22,15,17,23) -0.0001 calculate D2E/DX2 analytically ! ! D71 D(2,15,22,19) -108.3201 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,19) 130.5104 calculate D2E/DX2 analytically ! ! D73 D(17,15,22,19) 11.4354 calculate D2E/DX2 analytically ! ! D74 D(3,17,23,19) 108.3202 calculate D2E/DX2 analytically ! ! D75 D(15,17,23,19) -11.4353 calculate D2E/DX2 analytically ! ! D76 D(18,17,23,19) -130.5103 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,15) -137.6885 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,15) 102.0678 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,15) -19.0987 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,17) 137.6885 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,17) -102.0678 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,17) 19.0986 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 2.549369 1.742624 0.011684 2 6 0 2.451787 1.224202 -1.450108 3 6 0 2.451785 3.815630 -1.450130 4 6 0 2.549367 3.297233 0.011671 5 1 0 1.703198 1.351538 0.585295 6 1 0 3.458992 1.343095 0.471793 7 1 0 1.703196 3.688327 0.585276 8 1 0 3.458990 3.696771 0.471773 9 6 0 1.229857 1.850148 -2.089877 10 1 0 0.424136 1.244156 -2.495954 11 6 0 1.229856 3.189671 -2.089888 12 1 0 0.424134 3.795655 -2.495975 13 1 0 2.427607 4.909202 -1.472679 14 1 0 2.427611 0.130629 -1.472638 15 6 0 3.676629 1.742597 -2.248290 16 1 0 3.649535 1.334364 -3.263306 17 6 0 3.676627 3.297224 -2.248303 18 1 0 3.649535 3.705440 -3.263325 19 6 0 5.539944 2.519921 -1.117526 20 1 0 6.608170 2.519920 -1.367067 21 1 0 5.420600 2.519929 -0.021254 22 8 0 4.934544 1.374983 -1.680863 23 8 0 4.934541 3.664849 -1.680880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554065 0.000000 3 C 2.538459 2.591428 0.000000 4 C 1.554609 2.538459 1.554065 0.000000 5 H 1.094524 2.172434 3.282543 2.197903 0.000000 6 H 1.094869 2.173086 3.289633 2.204038 1.759479 7 H 2.197903 3.282542 2.172434 1.094524 2.336788 8 H 2.204038 3.289632 2.173085 1.094869 2.931861 9 C 2.483793 1.514670 2.401146 2.872571 2.762102 10 H 3.324655 2.281570 3.437671 3.875553 3.337907 11 C 2.872571 2.401146 1.514670 2.483793 3.280151 12 H 3.875553 3.437671 2.281570 3.324655 4.135691 13 H 3.499340 3.685149 1.094072 2.194667 4.173368 14 H 2.194667 1.094072 3.685149 3.499340 2.500097 15 C 2.525509 1.551149 2.536684 2.965642 3.475135 16 H 3.478879 2.175873 3.298317 3.973499 4.312801 17 C 2.965642 2.536684 1.551149 2.525509 3.963508 18 H 3.973499 3.298317 2.175873 3.478879 4.913345 19 C 3.289810 3.365444 3.365444 3.289810 4.357217 20 H 4.356491 4.354457 4.354458 4.356491 5.406994 21 H 2.974770 3.540393 3.540394 2.974771 3.943617 22 O 2.947700 2.498012 3.489138 3.499826 3.946849 23 O 3.499824 3.489138 2.498011 2.947698 4.574772 6 7 8 9 10 6 H 0.000000 7 H 2.931861 0.000000 8 H 2.353676 1.759479 0.000000 9 C 3.433409 3.280151 3.865372 0.000000 10 H 4.245899 4.135691 4.902353 1.086881 0.000000 11 C 3.865372 2.762102 3.433409 1.339523 2.144552 12 H 4.902353 3.337907 4.245899 2.144552 2.551499 13 H 4.190686 2.500097 2.512893 3.342656 4.300413 14 H 2.512893 4.173368 4.190686 2.184570 2.510185 15 C 2.757865 3.963508 3.356324 2.454252 3.299771 16 H 3.739966 4.913345 4.423583 2.738213 3.316650 17 C 3.356323 3.475134 2.757865 2.847071 3.854234 18 H 4.423583 4.312801 3.739966 3.267098 4.129161 19 C 2.870752 4.357217 2.870752 4.468883 5.449691 20 H 3.831925 5.406995 3.831925 5.467843 6.414377 21 H 2.340073 3.943618 2.340074 4.721243 5.719824 22 O 2.610019 4.574773 3.493108 3.757363 4.585331 23 O 3.493106 3.946847 2.610016 4.145492 5.183421 11 12 13 14 15 11 C 0.000000 12 H 1.086881 0.000000 13 H 2.184570 2.510185 0.000000 14 H 3.342656 4.300413 4.778573 0.000000 15 C 2.847071 3.854234 3.491278 2.181770 0.000000 16 H 3.267097 4.129160 4.180780 2.479630 1.094370 17 C 2.454252 3.299771 2.181770 3.491278 1.554628 18 H 2.738214 3.316651 2.479630 4.180781 2.209929 19 C 4.468883 5.449691 3.939726 3.939725 2.314045 20 H 5.467843 6.414377 4.816320 4.816319 3.158278 21 H 4.721243 5.719824 4.095518 4.095516 2.933491 22 O 4.145492 5.183421 4.338062 2.806507 1.428098 23 O 3.757363 4.585331 2.806507 4.338061 2.366296 16 17 18 19 20 16 H 0.000000 17 C 2.209929 0.000000 18 H 2.371076 1.094370 0.000000 19 C 3.095733 2.314046 3.095733 0.000000 20 H 3.708744 3.158278 3.708744 1.096986 0.000000 21 H 3.879837 2.933492 3.879837 1.102749 1.794864 22 O 2.038878 2.366295 3.096202 1.412353 2.051920 23 O 3.096203 1.428098 2.038878 1.412353 2.051920 21 22 23 21 H 0.000000 22 O 2.073994 0.000000 23 O 2.073994 2.289867 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701527 0.777303 1.433523 2 6 0 0.797447 1.295714 -0.028383 3 6 0 0.797447 -1.295714 -0.028385 4 6 0 0.701527 -0.777306 1.433521 5 1 0 1.548349 1.168392 2.006170 6 1 0 -0.207573 1.176836 1.894663 7 1 0 1.548350 -1.168396 2.006167 8 1 0 -0.207572 -1.176840 1.894661 9 6 0 2.018648 0.669762 -0.669535 10 1 0 2.823907 1.275751 -1.076532 11 6 0 2.018649 -0.669760 -0.669537 12 1 0 2.823908 -1.275748 -1.076535 13 1 0 0.821599 -2.389287 -0.050953 14 1 0 0.821598 2.389287 -0.050948 15 6 0 -0.428302 0.777314 -0.825168 16 1 0 -0.402362 1.185539 -1.840217 17 6 0 -0.428301 -0.777313 -0.825169 18 1 0 -0.402363 -1.185536 -1.840219 19 6 0 -2.290331 0.000000 0.307719 20 1 0 -3.358840 0.000000 0.059392 21 1 0 -2.169741 -0.000001 1.403855 22 8 0 -1.685571 1.144933 -0.256314 23 8 0 -1.685570 -1.144933 -0.256314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115160 1.1809852 1.0821699 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8650594263 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Ex 2\EXO_P_finaloptmin_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879973 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-13 5.44D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10655 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46304 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82176 2.82568 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15596 4.01868 4.17455 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086298 0.345633 -0.039856 0.357693 0.368588 0.362107 2 C 0.345633 5.070547 0.009582 -0.039856 -0.030500 -0.033509 3 C -0.039856 0.009582 5.070547 0.345633 0.001613 0.001503 4 C 0.357693 -0.039856 0.345633 5.086298 -0.030335 -0.032808 5 H 0.368588 -0.030500 0.001613 -0.030335 0.591211 -0.035696 6 H 0.362107 -0.033509 0.001503 -0.032808 -0.035696 0.587260 7 H -0.030335 0.001613 -0.030500 0.368588 -0.010652 0.004162 8 H -0.032808 0.001503 -0.033509 0.362107 0.004162 -0.009996 9 C -0.025714 0.345817 -0.051475 -0.033367 -0.004798 0.005132 10 H 0.003483 -0.041981 0.005506 -0.000176 0.000493 -0.000181 11 C -0.033367 -0.051475 0.345818 -0.025714 0.002125 0.000880 12 H -0.000176 0.005506 -0.041981 0.003483 -0.000003 0.000019 13 H 0.005162 -0.000011 0.370090 -0.040577 -0.000145 -0.000134 14 H -0.040577 0.370090 -0.000011 0.005162 -0.002393 -0.001200 15 C -0.025786 0.347118 -0.048200 -0.024581 0.004510 -0.009895 16 H 0.006121 -0.063394 0.003266 0.000110 -0.000159 0.000255 17 C -0.024581 -0.048200 0.347118 -0.025786 0.000201 0.002526 18 H 0.000110 0.003266 -0.063394 0.006121 0.000008 -0.000040 19 C 0.000602 0.001077 0.001077 0.000602 0.000015 -0.000480 20 H 0.000148 -0.000426 -0.000426 0.000148 -0.000002 0.000119 21 H -0.001133 0.002674 0.002674 -0.001133 0.000022 0.000190 22 O -0.001634 -0.045177 -0.001098 0.000883 0.000158 0.009463 23 O 0.000883 -0.001098 -0.045177 -0.001634 -0.000019 -0.000390 7 8 9 10 11 12 1 C -0.030335 -0.032808 -0.025714 0.003483 -0.033367 -0.000176 2 C 0.001613 0.001503 0.345817 -0.041981 -0.051475 0.005506 3 C -0.030500 -0.033509 -0.051475 0.005506 0.345818 -0.041981 4 C 0.368588 0.362107 -0.033367 -0.000176 -0.025714 0.003483 5 H -0.010652 0.004162 -0.004798 0.000493 0.002125 -0.000003 6 H 0.004162 -0.009996 0.005132 -0.000181 0.000880 0.000019 7 H 0.591211 -0.035696 0.002125 -0.000003 -0.004798 0.000493 8 H -0.035696 0.587260 0.000880 0.000019 0.005132 -0.000181 9 C 0.002125 0.000880 4.978395 0.366283 0.654522 -0.047069 10 H -0.000003 0.000019 0.366283 0.592960 -0.047069 -0.006582 11 C -0.004798 0.005132 0.654522 -0.047069 4.978395 0.366283 12 H 0.000493 -0.000181 -0.047069 -0.006582 0.366283 0.592960 13 H -0.002393 -0.001200 0.006776 -0.000131 -0.035311 -0.005881 14 H -0.000145 -0.000134 -0.035311 -0.005881 0.006776 -0.000131 15 C 0.000201 0.002526 -0.033693 0.002220 -0.017402 0.000008 16 H 0.000008 -0.000040 0.002431 0.000333 0.001584 0.000010 17 C 0.004510 -0.009895 -0.017402 0.000008 -0.033693 0.002220 18 H -0.000159 0.000255 0.001584 0.000010 0.002431 0.000333 19 C 0.000015 -0.000480 -0.000127 0.000001 -0.000127 0.000001 20 H -0.000002 0.000119 0.000015 0.000000 0.000015 0.000000 21 H 0.000022 0.000190 -0.000110 0.000000 -0.000110 0.000000 22 O -0.000019 -0.000390 0.002474 -0.000051 0.000846 0.000003 23 O 0.000158 0.009463 0.000846 0.000003 0.002474 -0.000051 13 14 15 16 17 18 1 C 0.005162 -0.040577 -0.025786 0.006121 -0.024581 0.000110 2 C -0.000011 0.370090 0.347118 -0.063394 -0.048200 0.003266 3 C 0.370090 -0.000011 -0.048200 0.003266 0.347118 -0.063394 4 C -0.040577 0.005162 -0.024581 0.000110 -0.025786 0.006121 5 H -0.000145 -0.002393 0.004510 -0.000159 0.000201 0.000008 6 H -0.000134 -0.001200 -0.009895 0.000255 0.002526 -0.000040 7 H -0.002393 -0.000145 0.000201 0.000008 0.004510 -0.000159 8 H -0.001200 -0.000134 0.002526 -0.000040 -0.009895 0.000255 9 C 0.006776 -0.035311 -0.033693 0.002431 -0.017402 0.001584 10 H -0.000131 -0.005881 0.002220 0.000333 0.000008 0.000010 11 C -0.035311 0.006776 -0.017402 0.001584 -0.033693 0.002431 12 H -0.005881 -0.000131 0.000008 0.000010 0.002220 0.000333 13 H 0.610101 0.000000 0.005516 -0.000168 -0.036973 -0.004994 14 H 0.000000 0.610101 -0.036973 -0.004994 0.005516 -0.000168 15 C 0.005516 -0.036973 4.895960 0.375348 0.330848 -0.036499 16 H -0.000168 -0.004994 0.375348 0.615013 -0.036499 -0.006016 17 C -0.036973 0.005516 0.330848 -0.036499 4.895960 0.375348 18 H -0.004994 -0.000168 -0.036499 -0.006016 0.375348 0.615013 19 C -0.000360 -0.000360 -0.057770 0.005694 -0.057770 0.005694 20 H -0.000002 -0.000002 0.002829 0.000248 0.002829 0.000248 21 H 0.000073 0.000073 0.002013 -0.000608 0.002013 -0.000608 22 O -0.000074 0.000839 0.227047 -0.042461 -0.032037 0.002697 23 O 0.000839 -0.000074 -0.032037 0.002697 0.227047 -0.042461 19 20 21 22 23 1 C 0.000602 0.000148 -0.001133 -0.001634 0.000883 2 C 0.001077 -0.000426 0.002674 -0.045177 -0.001098 3 C 0.001077 -0.000426 0.002674 -0.001098 -0.045177 4 C 0.000602 0.000148 -0.001133 0.000883 -0.001634 5 H 0.000015 -0.000002 0.000022 0.000158 -0.000019 6 H -0.000480 0.000119 0.000190 0.009463 -0.000390 7 H 0.000015 -0.000002 0.000022 -0.000019 0.000158 8 H -0.000480 0.000119 0.000190 -0.000390 0.009463 9 C -0.000127 0.000015 -0.000110 0.002474 0.000846 10 H 0.000001 0.000000 0.000000 -0.000051 0.000003 11 C -0.000127 0.000015 -0.000110 0.000846 0.002474 12 H 0.000001 0.000000 0.000000 0.000003 -0.000051 13 H -0.000360 -0.000002 0.000073 -0.000074 0.000839 14 H -0.000360 -0.000002 0.000073 0.000839 -0.000074 15 C -0.057770 0.002829 0.002013 0.227047 -0.032037 16 H 0.005694 0.000248 -0.000608 -0.042461 0.002697 17 C -0.057770 0.002829 0.002013 -0.032037 0.227047 18 H 0.005694 0.000248 -0.000608 0.002697 -0.042461 19 C 4.641952 0.373221 0.352791 0.264207 0.264207 20 H 0.373221 0.617900 -0.073484 -0.033602 -0.033602 21 H 0.352791 -0.073484 0.701774 -0.053403 -0.053403 22 O 0.264207 -0.033602 -0.053403 8.257476 -0.048506 23 O 0.264207 -0.033602 -0.053403 -0.048506 8.257476 Mulliken charges: 1 1 C -0.280859 2 C -0.148798 3 C -0.148798 4 C -0.280859 5 H 0.141595 6 H 0.150712 7 H 0.141595 8 H 0.150712 9 C -0.118214 10 H 0.130734 11 C -0.118214 12 H 0.130734 13 H 0.129801 14 H 0.129801 15 C 0.126691 16 H 0.141224 17 C 0.126691 18 H 0.141224 19 C 0.206319 20 H 0.143707 21 H 0.119483 22 O -0.507641 23 O -0.507641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011448 2 C -0.018997 3 C -0.018997 4 C 0.011448 9 C 0.012520 11 C 0.012520 15 C 0.267915 17 C 0.267915 19 C 0.469509 22 O -0.507641 23 O -0.507641 APT charges: 1 1 C 0.072401 2 C 0.045597 3 C 0.045597 4 C 0.072401 5 H -0.039032 6 H -0.023014 7 H -0.039032 8 H -0.023014 9 C -0.029106 10 H 0.006839 11 C -0.029106 12 H 0.006839 13 H -0.046242 14 H -0.046242 15 C 0.439910 16 H -0.066554 17 C 0.439909 18 H -0.066554 19 C 0.841424 20 H -0.075995 21 H -0.105722 22 O -0.690652 23 O -0.690652 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010355 2 C -0.000645 3 C -0.000644 4 C 0.010355 9 C -0.022268 11 C -0.022268 15 C 0.373356 17 C 0.373355 19 C 0.659706 22 O -0.690652 23 O -0.690652 Electronic spatial extent (au): = 1323.8377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3956 Y= 0.0000 Z= 0.1069 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4595 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2496 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4213 YY= -1.7996 ZZ= 1.3782 XY= 0.0000 XZ= -2.2496 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0233 YYY= 0.0000 ZZZ= -2.8509 XYY= 8.7965 XXY= 0.0000 XXZ= 1.5943 XZZ= -5.9708 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7027 YYYY= -446.1384 ZZZZ= -383.2103 XXXY= 0.0000 XXXZ= -18.3451 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7471 ZZZY= 0.0000 XXYY= -234.1636 XXZZ= -209.6011 YYZZ= -135.7999 XXYZ= 0.0000 YYXZ= -4.0965 ZZXY= 0.0000 N-N= 6.768650594263D+02 E-N=-2.518922342897D+03 KE= 4.960157384259D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 -10.747 0.000 114.202 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 --- -9.0958 -1.7196 -0.0009 -0.0008 -0.0006 6.7491 Low frequencies --- 109.2847 159.5237 236.6403 Diagonal vibrational polarizability: 12.0994482 3.4683676 9.7991895 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 -- 109.2829 159.5217 236.6396 Red. masses -- 5.2671 2.3093 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0515 7.8249 4.4601 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 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 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 5 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 6 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 7 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 8 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 9 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 10 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 11 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 12 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 13 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 14 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 15 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 16 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 17 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 18 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 19 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 20 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 21 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 22 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 23 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 4 5 6 A A A Frequencies -- 250.3997 349.9547 366.8574 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3647 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 2 6 0.00 0.01 0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 3 6 0.00 0.01 -0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 -0.17 -0.01 -0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 5 1 0.39 -0.21 -0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 6 1 0.36 0.17 0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 7 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 8 1 -0.36 0.17 -0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 9 6 -0.01 0.03 -0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 10 1 -0.03 0.03 -0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 11 6 0.01 0.03 0.03 0.08 0.00 0.13 0.03 0.17 0.01 12 1 0.03 0.03 0.04 0.26 0.00 0.48 0.08 0.24 0.02 13 1 0.01 0.01 -0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 14 1 -0.01 0.01 0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 15 6 -0.01 0.01 0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 16 1 0.02 0.02 0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 17 6 0.01 0.01 -0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 18 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 19 6 0.00 -0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 20 1 0.00 -0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 21 1 0.00 0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 22 8 -0.04 -0.02 -0.05 -0.07 0.00 0.00 0.21 0.03 0.08 23 8 0.04 -0.02 0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 7 8 9 A A A Frequencies -- 397.2789 489.1122 584.4447 Red. masses -- 4.5426 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9165 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.16 0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 2 6 0.10 0.04 0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 3 6 -0.10 0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 0.02 4 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 5 1 0.02 0.09 0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 6 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 7 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 8 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 9 6 0.14 0.02 0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 10 1 0.26 -0.01 0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 11 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 12 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 13 1 -0.02 0.04 0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 14 1 0.02 0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 0.12 15 6 0.09 -0.09 0.04 -0.02 0.00 0.11 0.09 0.03 0.00 16 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 17 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 18 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 19 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 20 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 21 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 22 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 23 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 10 11 12 A A A Frequencies -- 621.1116 638.8541 717.0258 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3721 4.0467 37.2620 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 -0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 2 6 0.02 0.03 -0.13 0.03 0.30 -0.01 0.02 0.03 0.02 3 6 -0.02 0.03 0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 4 6 -0.01 -0.11 0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 5 1 0.07 -0.09 -0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 6 1 0.07 -0.04 -0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 7 1 -0.07 -0.09 0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 8 1 -0.07 -0.04 0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 9 6 0.16 0.06 0.14 -0.14 0.01 0.07 0.04 0.00 0.12 10 1 0.31 -0.02 0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 11 6 -0.16 0.06 -0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 12 1 -0.31 -0.02 -0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 13 1 -0.02 0.03 -0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 14 1 0.02 0.03 0.05 0.10 0.29 -0.04 0.03 0.03 0.03 15 6 -0.05 0.05 -0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 16 1 -0.20 -0.07 -0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 17 6 0.05 0.05 0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 18 1 0.20 -0.07 0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 19 6 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 20 1 0.00 -0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 21 1 0.00 -0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 22 8 -0.04 0.02 0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 23 8 0.04 0.02 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 13 14 15 A A A Frequencies -- 744.0031 793.4599 797.3700 Red. masses -- 9.8962 5.1448 3.9113 Frc consts -- 3.2275 1.9084 1.4652 IR Inten -- 0.2186 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 2 6 0.04 0.04 0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 3 6 0.04 -0.04 0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 4 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 5 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 -0.08 0.13 0.28 6 1 -0.01 0.02 0.01 0.07 -0.07 0.31 -0.07 -0.02 0.06 7 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 -0.08 -0.13 0.28 8 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 -0.07 0.02 0.06 9 6 0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 10 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 0.16 -0.15 0.10 11 6 0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 12 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 0.16 0.15 0.10 13 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 0.20 -0.20 -0.04 14 1 0.16 0.04 0.07 0.22 0.11 0.06 0.20 0.20 -0.04 15 6 -0.12 0.17 0.00 0.02 0.20 -0.14 -0.03 0.11 -0.18 16 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 -0.17 0.25 -0.13 17 6 -0.12 -0.17 0.00 -0.02 0.20 0.14 -0.03 -0.11 -0.18 18 1 -0.03 -0.05 -0.05 0.00 0.16 0.18 -0.17 -0.25 -0.13 19 6 0.18 0.00 -0.16 0.00 -0.04 0.00 -0.05 0.00 0.04 20 1 0.16 0.00 0.02 0.00 0.27 0.00 -0.04 0.00 0.00 21 1 0.44 0.00 -0.23 0.00 0.03 0.00 -0.12 0.00 0.05 22 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.03 23 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 -0.02 0.06 0.03 16 17 18 A A A Frequencies -- 832.7669 835.2467 870.3140 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4253 4.5304 7.1574 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 -0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 2 6 0.02 -0.05 0.02 0.00 0.11 -0.03 -0.04 0.02 -0.10 3 6 0.02 0.05 0.02 0.00 0.11 0.03 -0.04 -0.02 -0.10 4 6 0.10 0.05 -0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 5 1 -0.23 0.28 0.22 0.01 -0.16 0.23 -0.10 0.31 0.15 6 1 -0.19 -0.34 -0.34 -0.01 -0.16 0.32 -0.11 -0.03 -0.05 7 1 -0.23 -0.28 0.22 -0.01 -0.16 -0.23 -0.10 -0.31 0.15 8 1 -0.19 0.34 -0.34 0.01 -0.16 -0.32 -0.11 0.03 -0.05 9 6 -0.06 -0.01 0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 10 1 -0.07 -0.01 0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 11 6 -0.06 0.01 0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 12 1 -0.07 0.01 0.02 -0.14 -0.20 0.13 -0.07 0.01 -0.19 13 1 0.00 0.05 0.07 0.03 0.11 0.13 -0.19 -0.02 -0.38 14 1 0.00 -0.05 0.07 -0.03 0.11 -0.13 -0.19 0.02 -0.38 15 6 -0.02 0.00 -0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 16 1 0.01 0.08 0.00 -0.15 -0.24 -0.17 -0.01 -0.28 -0.02 17 6 -0.02 0.00 -0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 18 1 0.01 -0.08 0.00 0.15 -0.24 0.17 -0.01 0.28 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 20 1 0.00 0.00 0.01 0.00 -0.10 0.00 0.02 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 22 8 0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 23 8 0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 19 20 21 A A A Frequencies -- 952.4239 962.5356 964.1256 Red. masses -- 2.2590 2.4479 1.3996 Frc consts -- 1.2074 1.3362 0.7665 IR Inten -- 14.9538 0.2371 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.02 -0.01 0.08 0.01 0.04 -0.01 0.02 2 6 -0.08 0.04 -0.02 0.13 -0.11 -0.05 0.03 0.01 -0.01 3 6 0.08 0.04 0.02 0.13 0.11 -0.05 -0.03 0.01 0.01 4 6 0.05 -0.01 0.02 -0.01 -0.08 0.01 -0.04 -0.01 -0.02 5 1 0.04 0.00 -0.17 0.09 -0.07 -0.04 -0.05 -0.02 0.15 6 1 0.03 -0.06 0.18 0.06 0.37 -0.10 -0.03 -0.01 -0.12 7 1 -0.04 0.00 0.17 0.09 0.07 -0.04 0.05 -0.02 -0.15 8 1 -0.03 -0.06 -0.18 0.06 -0.37 -0.10 0.03 -0.01 0.12 9 6 0.07 -0.02 -0.08 -0.14 -0.04 0.07 -0.09 0.00 -0.07 10 1 0.35 -0.22 0.19 -0.14 -0.05 0.10 0.20 0.08 0.62 11 6 -0.07 -0.02 0.08 -0.14 0.04 0.07 0.09 0.00 0.07 12 1 -0.35 -0.22 -0.19 -0.14 0.05 0.10 -0.20 0.08 -0.62 13 1 0.25 0.05 0.02 0.41 0.12 -0.24 -0.10 0.00 0.05 14 1 -0.25 0.05 -0.02 0.41 -0.12 -0.24 0.10 0.00 -0.05 15 6 -0.01 0.00 0.12 0.02 -0.01 -0.01 -0.02 -0.01 -0.02 16 1 -0.07 0.18 0.19 0.02 0.02 0.01 -0.04 -0.05 -0.03 17 6 0.01 0.00 -0.12 0.02 0.01 -0.01 0.02 -0.01 0.02 18 1 0.07 0.18 -0.19 0.02 -0.02 0.01 0.04 -0.05 0.03 19 6 0.00 0.15 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 20 1 0.00 0.26 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 21 1 0.00 0.07 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 22 8 -0.01 -0.07 0.00 -0.01 0.02 -0.01 0.01 0.00 0.00 23 8 0.01 -0.07 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.5936 999.4915 1025.1733 Red. masses -- 2.7321 4.8962 4.5442 Frc consts -- 1.5700 2.8818 2.8139 IR Inten -- 37.0445 16.5766 10.8244 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 2 6 0.05 0.08 -0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 3 6 -0.05 0.08 0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 4 6 -0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 5 1 -0.08 -0.07 0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 6 1 -0.04 -0.06 -0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 7 1 0.08 -0.07 -0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 8 1 0.04 -0.06 0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 9 6 -0.06 -0.02 0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 10 1 -0.29 0.11 -0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 11 6 0.06 -0.02 -0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 12 1 0.29 0.11 0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 13 1 -0.20 0.08 0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 14 1 0.20 0.08 -0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 15 6 -0.09 -0.05 0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 16 1 -0.27 -0.01 0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 17 6 0.09 -0.05 -0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 18 1 0.27 -0.01 -0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 19 6 0.00 0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 20 1 0.00 0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 21 1 0.00 0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 22 8 -0.03 -0.08 0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 23 8 0.03 -0.08 -0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 25 26 27 A A A Frequencies -- 1029.8099 1052.1462 1066.6792 Red. masses -- 2.4748 2.1470 3.1889 Frc consts -- 1.5463 1.4003 2.1378 IR Inten -- 8.0644 1.0818 11.8217 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.18 -0.06 -0.02 -0.02 0.07 -0.12 0.00 -0.01 2 6 -0.08 -0.05 0.07 0.01 -0.05 -0.16 0.10 0.00 0.02 3 6 -0.08 0.05 0.07 -0.01 -0.05 0.16 -0.10 0.00 -0.02 4 6 0.01 -0.18 -0.06 0.02 -0.02 -0.07 0.12 0.00 0.01 5 1 -0.01 0.36 -0.14 0.01 -0.12 0.09 0.12 -0.06 -0.33 6 1 -0.03 0.15 -0.10 -0.02 -0.11 0.14 0.07 0.08 0.30 7 1 -0.01 -0.36 -0.14 -0.01 -0.12 -0.09 -0.12 -0.06 0.33 8 1 -0.03 -0.15 -0.10 0.02 -0.11 -0.14 -0.07 0.08 -0.30 9 6 0.04 0.01 -0.03 0.00 0.04 0.03 -0.04 0.02 -0.02 10 1 -0.06 0.20 0.06 -0.10 0.18 0.05 -0.09 0.17 0.10 11 6 0.04 -0.01 -0.03 0.00 0.04 -0.03 0.04 0.02 0.02 12 1 -0.06 -0.20 0.06 0.10 0.18 -0.05 0.09 0.17 -0.10 13 1 -0.04 0.04 0.00 -0.02 -0.06 0.54 -0.35 -0.01 -0.01 14 1 -0.04 -0.04 0.00 0.02 -0.06 -0.54 0.35 -0.01 0.01 15 6 0.05 0.10 0.01 0.07 0.05 0.07 0.16 -0.05 -0.07 16 1 0.12 0.41 0.13 0.09 0.17 0.12 -0.02 -0.05 -0.06 17 6 0.05 -0.10 0.01 -0.07 0.05 -0.07 -0.16 -0.05 0.07 18 1 0.12 -0.41 0.13 -0.09 0.17 -0.12 0.02 -0.05 0.06 19 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 20 1 0.02 0.00 -0.04 0.00 0.01 0.00 0.00 -0.06 0.00 21 1 -0.04 0.00 0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 22 8 -0.02 -0.02 0.01 0.00 0.01 -0.02 -0.11 -0.05 0.07 23 8 -0.02 0.02 0.01 0.00 0.01 0.02 0.11 -0.05 -0.07 28 29 30 A A A Frequencies -- 1092.5905 1117.5055 1138.1822 Red. masses -- 2.8446 2.7905 2.1699 Frc consts -- 2.0007 2.0532 1.6562 IR Inten -- 24.3541 12.6067 130.2276 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 0.02 -0.01 2 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 -0.02 0.01 0.01 3 6 0.06 -0.03 0.16 0.09 -0.01 0.01 -0.02 -0.01 0.01 4 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 -0.02 -0.01 5 1 0.02 -0.11 0.08 -0.10 0.12 0.27 -0.02 0.14 -0.07 6 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 -0.01 -0.06 0.06 7 1 0.02 0.11 0.08 0.10 0.12 -0.27 -0.02 -0.14 -0.07 8 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 -0.01 0.06 0.06 9 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 0.01 -0.01 10 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 -0.13 0.27 0.08 11 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 -0.01 -0.01 12 1 0.18 0.17 0.05 -0.03 -0.08 0.01 -0.13 -0.27 0.08 13 1 -0.26 -0.04 0.24 0.40 0.00 0.04 0.29 -0.01 0.15 14 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 0.29 0.01 0.15 15 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 -0.08 0.04 0.02 16 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 -0.02 -0.27 -0.11 17 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 -0.08 -0.04 0.02 18 1 0.00 0.18 -0.08 -0.13 0.22 0.04 -0.02 0.27 -0.11 19 6 -0.02 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.19 20 1 -0.03 0.00 0.07 0.00 -0.04 0.00 0.04 0.00 -0.24 21 1 0.10 0.00 -0.03 0.00 -0.11 0.00 -0.40 0.00 0.21 22 8 0.04 0.02 0.00 -0.07 -0.04 0.05 0.09 0.03 -0.09 23 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 0.09 -0.03 -0.09 31 32 33 A A A Frequencies -- 1155.0904 1169.3510 1191.2052 Red. masses -- 1.2976 1.0813 2.0014 Frc consts -- 1.0201 0.8711 1.6732 IR Inten -- 26.5501 8.3613 111.0579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 2 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 0.02 0.01 0.02 3 6 -0.01 0.02 -0.03 -0.01 0.02 -0.02 0.02 -0.01 0.02 4 6 0.00 0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 5 1 0.00 -0.05 0.04 0.01 0.34 -0.25 0.01 0.04 -0.04 6 1 0.01 0.11 -0.08 -0.01 0.01 0.02 0.00 0.04 -0.04 7 1 0.00 0.05 0.04 0.01 -0.34 -0.25 0.01 -0.04 -0.04 8 1 0.01 -0.11 -0.08 -0.01 -0.01 0.02 0.00 -0.04 -0.04 9 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 10 1 0.22 -0.43 -0.14 0.16 -0.30 -0.08 -0.05 0.10 0.04 11 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 12 1 0.22 0.43 -0.14 0.16 0.30 -0.08 -0.05 -0.10 0.04 13 1 -0.24 0.02 -0.02 0.15 0.02 0.32 0.00 -0.01 0.09 14 1 -0.24 -0.02 -0.02 0.15 -0.02 0.32 0.00 0.01 0.09 15 6 -0.02 0.04 0.03 0.02 0.01 0.00 0.05 -0.05 -0.03 16 1 0.04 0.23 0.11 -0.07 -0.23 -0.10 -0.07 -0.18 -0.08 17 6 -0.02 -0.04 0.03 0.02 -0.01 0.00 0.05 0.05 -0.03 18 1 0.04 -0.23 0.11 -0.07 0.23 -0.10 -0.07 0.18 -0.08 19 6 0.02 0.00 0.09 -0.01 0.00 -0.03 0.21 0.00 0.04 20 1 0.11 0.00 -0.26 -0.04 0.00 0.09 0.37 0.00 -0.62 21 1 -0.29 0.00 0.12 0.09 0.00 -0.04 -0.49 0.00 0.13 22 8 0.02 0.01 -0.04 -0.01 -0.01 0.01 -0.11 0.00 0.02 23 8 0.02 -0.01 -0.04 -0.01 0.01 0.01 -0.11 0.00 0.02 34 35 36 A A A Frequencies -- 1208.3872 1219.2452 1268.6880 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9293 1.1212 IR Inten -- 3.3843 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 2 6 -0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 3 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 0.01 4 6 0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 5 1 0.01 -0.02 0.05 0.01 0.01 -0.01 -0.04 0.39 -0.10 6 1 0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 -0.40 0.13 7 1 0.01 0.02 0.05 -0.01 0.01 0.01 0.04 0.39 0.10 8 1 0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 -0.40 -0.13 9 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 10 1 -0.13 0.21 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 11 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 12 1 -0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 13 1 -0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 -0.01 -0.06 14 1 -0.20 0.03 0.31 0.00 0.00 0.04 0.34 -0.01 0.06 15 6 0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 16 1 -0.06 -0.05 -0.02 -0.02 -0.07 -0.03 0.05 -0.15 -0.03 17 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 18 1 -0.06 0.05 -0.02 0.02 -0.07 0.03 -0.05 -0.15 0.03 19 6 -0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 20 1 -0.03 0.00 0.05 0.00 0.71 0.00 0.00 -0.03 0.00 21 1 0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 0.01 0.00 22 8 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1733 1303.4477 1326.1229 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0149 0.5970 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 0.01 0.02 -0.09 -0.01 -0.01 -0.01 2 6 0.11 0.02 -0.02 0.02 0.00 0.11 -0.08 -0.01 0.01 3 6 0.11 -0.02 -0.02 -0.02 0.00 -0.11 0.08 -0.01 -0.01 4 6 -0.04 0.02 0.01 -0.01 0.02 0.09 0.01 -0.01 0.01 5 1 0.03 0.30 -0.31 -0.03 -0.10 0.05 0.00 -0.21 0.11 6 1 0.00 -0.10 0.15 0.02 -0.27 0.17 0.01 0.23 -0.15 7 1 0.03 -0.30 -0.31 0.03 -0.10 -0.05 0.00 -0.21 -0.11 8 1 0.00 0.10 0.15 -0.02 -0.27 -0.17 -0.01 0.23 0.15 9 6 -0.03 0.03 0.00 0.01 0.02 -0.01 0.02 0.03 0.00 10 1 -0.08 0.14 0.07 0.04 -0.04 -0.02 0.11 -0.13 -0.05 11 6 -0.03 -0.03 0.00 -0.01 0.02 0.01 -0.02 0.03 0.00 12 1 -0.08 -0.14 0.07 -0.04 -0.04 0.02 -0.11 -0.13 0.05 13 1 -0.27 -0.03 0.08 -0.04 -0.02 0.53 -0.33 -0.02 0.14 14 1 -0.27 0.03 0.08 0.04 -0.02 -0.53 0.33 -0.02 -0.14 15 6 -0.02 -0.06 0.02 -0.05 -0.02 -0.06 -0.01 0.03 0.02 16 1 -0.19 0.29 0.16 0.11 0.23 0.04 0.33 -0.26 -0.09 17 6 -0.02 0.06 0.02 0.05 -0.02 0.06 0.01 0.03 -0.02 18 1 -0.19 -0.29 0.16 -0.11 0.23 -0.04 -0.33 -0.26 0.09 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 20 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 22 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 23 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 40 41 42 A A A Frequencies -- 1338.2130 1348.1793 1372.8914 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7121 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 0.05 -0.02 2 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 0.09 -0.05 -0.01 3 6 0.05 0.01 0.01 0.04 -0.01 0.05 0.09 0.05 -0.01 4 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 -0.05 -0.02 5 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 -0.08 0.06 6 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 -0.19 0.20 7 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 0.08 0.06 8 1 0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 0.19 0.20 9 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 -0.02 0.01 0.01 10 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 -0.03 0.03 0.03 11 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 -0.02 -0.01 0.01 12 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 -0.03 -0.03 0.03 13 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 -0.47 0.04 0.00 14 1 0.34 0.00 0.04 0.14 0.00 0.35 -0.47 -0.04 0.00 15 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 0.12 0.00 16 1 -0.13 0.43 0.17 0.07 0.14 0.06 0.06 -0.34 -0.19 17 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 -0.12 0.00 18 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 0.06 0.34 -0.19 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 0.04 21 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 22 8 0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 -0.02 0.01 23 8 -0.02 0.02 0.02 0.00 0.01 0.00 -0.01 0.02 0.01 43 44 45 A A A Frequencies -- 1379.6281 1394.4746 1397.2935 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2756 0.2829 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 2 6 0.02 0.03 0.02 0.07 -0.01 -0.06 0.01 0.00 -0.08 3 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 0.01 0.00 -0.08 4 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 5 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 6 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 7 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 8 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 9 6 0.00 0.01 0.00 -0.07 0.03 0.04 -0.01 0.01 0.01 10 1 0.00 0.02 0.00 0.10 -0.26 -0.05 -0.02 0.02 0.00 11 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 12 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 -0.02 -0.02 0.00 13 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 14 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 0.08 0.01 0.43 15 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 16 1 0.57 -0.06 -0.04 0.51 0.13 0.05 0.42 0.14 0.09 17 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 18 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 0.42 -0.14 0.09 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 -0.04 21 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 22 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 23 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1410.5449 1458.1026 1523.1319 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2595 1.1215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 2 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 3 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 4 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 5 1 0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 0.24 0.28 6 1 0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 0.27 0.32 7 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 0.24 -0.28 8 1 -0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 0.27 -0.32 9 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 -0.20 0.42 0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 11 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 12 1 0.20 0.42 -0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 13 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 14 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 15 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 16 1 0.35 0.20 0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 17 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 18 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 20 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9178 1590.5974 1688.6056 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4805 4.9338 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 5 1 0.32 -0.24 -0.27 -0.05 0.03 0.04 -0.04 0.00 0.05 6 1 -0.29 -0.26 -0.31 0.05 0.05 0.04 0.04 0.01 0.06 7 1 0.32 0.24 -0.27 -0.05 -0.03 0.04 -0.04 0.00 0.05 8 1 -0.29 0.26 -0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 9 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 13 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 -0.13 14 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 15 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 16 1 0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 17 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 18 1 0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 19 6 0.01 0.00 -0.01 0.07 0.00 -0.05 0.00 0.00 0.00 20 1 -0.02 0.00 0.11 -0.13 0.00 0.67 0.00 0.00 0.00 21 1 -0.11 0.00 0.02 -0.70 0.00 0.07 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3849 3066.3923 3068.2192 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0786 IR Inten -- 101.8287 16.5062 90.0782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 0.02 0.01 0.01 6 1 -0.01 0.00 0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.40 -0.17 0.26 0.02 -0.01 0.01 8 1 -0.01 0.00 0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 14 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 16 1 0.00 0.01 -0.01 0.00 -0.03 0.07 0.00 0.04 -0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.00 -0.01 -0.01 0.00 -0.03 -0.07 0.00 -0.04 -0.10 19 6 0.00 0.00 0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 20 1 0.18 0.00 0.07 0.00 0.00 0.00 0.94 0.00 0.24 21 1 -0.14 0.00 -0.97 0.00 0.00 0.00 0.01 0.00 0.17 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4801 3076.0742 3087.0828 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7481 33.6930 75.0539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 5 1 0.06 0.03 0.04 0.38 0.16 0.24 0.09 0.04 0.06 6 1 -0.06 0.02 0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 7 1 -0.06 0.03 -0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 8 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 -0.01 0.01 0.00 13 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 14 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 15 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 16 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 17 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 18 1 0.01 -0.26 -0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3095.8728 3099.6183 3100.3838 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2320 0.1992 5.4647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 5 1 0.05 0.02 0.03 0.37 0.17 0.26 -0.09 -0.04 -0.06 6 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 7 1 -0.05 0.02 -0.03 -0.37 0.17 -0.26 -0.09 0.04 -0.06 8 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 13 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 14 1 0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 0.01 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 16 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 -0.12 0.29 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 18 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0326 3183.2215 3205.5120 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4647 8.3747 31.6066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 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 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 10 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 11 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 12 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 13 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 14 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.204491528.165761667.70596 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01152 1.18099 1.08217 Zero-point vibrational energy 525833.3 (Joules/Mol) 125.67718 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.23 229.52 340.47 360.27 503.51 (Kelvin) 527.83 571.59 703.72 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.93 1438.04 1474.99 1481.66 1513.80 1534.71 1571.99 1607.84 1637.59 1661.92 1682.43 1713.88 1738.60 1754.22 1825.36 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.97 2006.34 2010.39 2029.46 2097.88 2191.44 2217.03 2288.51 2429.52 4290.98 4411.85 4414.48 4422.05 4425.78 4441.62 4454.26 4459.65 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384601 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.725 33.758 87.788 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.605 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.555 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.849210D-77 -77.070985 -177.462501 Total V=0 0.112439D+16 15.050917 34.656018 Vib (Bot) 0.212813D-90 -90.672001 -208.779998 Vib (Bot) 1 0.187443D+01 0.272869 0.628303 Vib (Bot) 2 0.126751D+01 0.102951 0.237054 Vib (Bot) 3 0.829867D+00 -0.080992 -0.186490 Vib (Bot) 4 0.779293D+00 -0.108299 -0.249368 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640127 Vib (Bot) 6 0.497328D+00 -0.303357 -0.698505 Vib (Bot) 7 0.449535D+00 -0.347237 -0.799542 Vib (Bot) 8 0.339256D+00 -0.469472 -1.080999 Vib (Bot) 9 0.259568D+00 -0.585748 -1.348736 Vib (V=0) 0.281774D+02 1.449901 3.338520 Vib (V=0) 1 0.243997D+01 0.387384 0.891985 Vib (V=0) 2 0.186256D+01 0.270111 0.621954 Vib (V=0) 3 0.146885D+01 0.166979 0.384483 Vib (V=0) 4 0.142590D+01 0.154090 0.354806 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081066 0.186662 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043060 0.099149 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733437 13.201727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002879 0.000059244 0.000021444 2 6 -0.000071116 0.000033107 -0.000026041 3 6 -0.000071123 -0.000033121 -0.000026017 4 6 -0.000002887 -0.000059247 0.000021414 5 1 0.000010299 -0.000010797 0.000020330 6 1 -0.000043316 -0.000008754 -0.000009770 7 1 0.000010300 0.000010803 0.000020334 8 1 -0.000043314 0.000008757 -0.000009758 9 6 0.000069271 -0.000045229 0.000038125 10 1 0.000000706 -0.000009010 -0.000004438 11 6 0.000069263 0.000045223 0.000038116 12 1 0.000000709 0.000009011 -0.000004440 13 1 0.000000220 -0.000013309 0.000003572 14 1 0.000000217 0.000013312 0.000003576 15 6 0.000051663 -0.000088250 -0.000019229 16 1 0.000019544 0.000013540 0.000027850 17 6 0.000051681 0.000088265 -0.000019201 18 1 0.000019533 -0.000013524 0.000027857 19 6 0.000227136 0.000000026 0.000209043 20 1 -0.000094236 0.000000009 -0.000026025 21 1 -0.000060015 -0.000000012 -0.000116293 22 8 -0.000070839 -0.000089641 -0.000085197 23 8 -0.000070818 0.000089596 -0.000085253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227136 RMS 0.000057873 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109900 RMS 0.000024795 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 --- 0.00335 0.00346 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31824 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39405 0.53351 Angle between quadratic step and forces= 72.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056021 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R2 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R3 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R4 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R5 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R8 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R9 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R10 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R11 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R13 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R14 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R15 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R16 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R17 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R18 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R19 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R20 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R21 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R22 2.07300 -0.00009 0.00000 -0.00038 -0.00038 2.07262 R23 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R24 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R25 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 A1 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A2 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A3 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A4 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A5 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A6 1.86677 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A7 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A8 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A9 1.89964 0.00004 0.00000 0.00030 0.00030 1.89995 A10 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A11 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A12 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A13 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A14 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A15 1.89964 0.00004 0.00000 0.00030 0.00030 1.89995 A16 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A17 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A18 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A19 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A20 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A21 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A22 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A23 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A24 1.86677 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A25 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A26 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A27 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A28 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A29 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A30 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A31 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A32 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A33 1.98783 0.00001 0.00000 0.00042 0.00042 1.98825 A34 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A35 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A36 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A37 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A38 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A39 1.98783 0.00001 0.00000 0.00042 0.00042 1.98825 A40 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A41 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A42 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A43 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 A44 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A45 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A46 1.92851 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A47 1.92851 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A48 1.89054 0.00000 0.00000 -0.00027 -0.00027 1.89027 A49 1.90432 -0.00002 0.00000 -0.00031 -0.00031 1.90401 A50 1.90432 -0.00002 0.00000 -0.00031 -0.00031 1.90401 D1 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D2 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D3 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D4 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D5 -0.99889 0.00001 0.00000 0.00019 0.00019 -0.99870 D6 -3.11002 0.00001 0.00000 0.00014 0.00014 -3.10988 D7 -3.08729 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D8 1.03275 0.00000 0.00000 -0.00019 -0.00019 1.03256 D9 -1.07837 -0.00001 0.00000 -0.00024 -0.00024 -1.07862 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D12 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D13 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07757 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D16 2.10575 0.00000 0.00000 0.00005 0.00005 2.10580 D17 -2.07757 0.00001 0.00000 0.00016 0.00016 -2.07740 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D20 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D21 0.02378 0.00000 0.00000 -0.00031 -0.00031 0.02348 D22 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D23 2.12767 -0.00002 0.00000 -0.00043 -0.00043 2.12724 D24 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D25 3.08302 0.00001 0.00000 0.00025 0.00025 3.08327 D26 -1.05299 0.00001 0.00000 0.00010 0.00010 -1.05290 D27 0.99110 0.00002 0.00000 0.00025 0.00025 0.99134 D28 -1.17198 0.00001 0.00000 0.00031 0.00031 -1.17167 D29 0.97519 0.00000 0.00000 0.00015 0.00015 0.97534 D30 3.01928 0.00002 0.00000 0.00031 0.00031 3.01958 D31 0.96322 0.00000 0.00000 0.00024 0.00024 0.96346 D32 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D33 -1.12870 0.00001 0.00000 0.00024 0.00024 -1.12847 D34 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D35 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D36 3.08729 0.00001 0.00000 0.00025 0.00025 3.08754 D37 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D38 0.99889 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D39 -1.03275 0.00000 0.00000 0.00019 0.00019 -1.03256 D40 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D41 3.11002 -0.00001 0.00000 -0.00014 -0.00014 3.10988 D42 1.07837 0.00001 0.00000 0.00024 0.00024 1.07862 D43 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D44 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D45 3.13292 0.00000 0.00000 0.00013 0.00013 3.13305 D46 -0.02378 0.00000 0.00000 0.00031 0.00031 -0.02348 D47 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D48 -2.12767 0.00002 0.00000 0.00043 0.00043 -2.12724 D49 1.05299 -0.00001 0.00000 -0.00010 -0.00010 1.05290 D50 -3.08302 -0.00001 0.00000 -0.00025 -0.00025 -3.08327 D51 -0.99109 -0.00002 0.00000 -0.00025 -0.00025 -0.99134 D52 -0.97519 0.00000 0.00000 -0.00015 -0.00015 -0.97534 D53 1.17198 -0.00001 0.00000 -0.00031 -0.00031 1.17167 D54 -3.01928 -0.00002 0.00000 -0.00031 -0.00031 -3.01958 D55 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D56 -0.96322 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D57 1.12870 -0.00001 0.00000 -0.00024 -0.00024 1.12847 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D60 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12165 0.00000 0.00000 0.00016 0.00016 -2.12149 D64 2.14030 0.00001 0.00000 0.00042 0.00042 2.14072 D65 2.12165 0.00000 0.00000 -0.00016 -0.00016 2.12149 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02124 0.00001 0.00000 0.00027 0.00027 -2.02097 D68 -2.14030 -0.00001 0.00000 -0.00042 -0.00042 -2.14072 D69 2.02124 -0.00001 0.00000 -0.00026 -0.00026 2.02097 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89054 0.00001 0.00000 0.00136 0.00136 -1.88918 D72 2.27784 0.00000 0.00000 0.00128 0.00128 2.27912 D73 0.19959 0.00000 0.00000 0.00142 0.00142 0.20101 D74 1.89054 -0.00001 0.00000 -0.00137 -0.00137 1.88918 D75 -0.19958 0.00000 0.00000 -0.00143 -0.00143 -0.20101 D76 -2.27783 0.00000 0.00000 -0.00128 -0.00128 -2.27912 D77 -2.40312 0.00002 0.00000 -0.00193 -0.00193 -2.40504 D78 1.78142 -0.00004 0.00000 -0.00280 -0.00280 1.77862 D79 -0.33333 0.00000 0.00000 -0.00237 -0.00237 -0.33571 D80 2.40312 -0.00002 0.00000 0.00193 0.00193 2.40504 D81 -1.78142 0.00004 0.00000 0.00280 0.00280 -1.77862 D82 0.33333 0.00000 0.00000 0.00238 0.00238 0.33571 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004878 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-3.376400D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d)|C9H12O2|YTS15|18-N ov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,2.549368577,1.7426236986,0.01168 35748|C,2.4517873133,1.2242022704,-1.450108202|C,2.4517849238,3.815629 845,-1.4501299795|C,2.5493671016,3.2972331158,0.011670559|H,1.70319810 07,1.3515381882,0.5852952171|H,3.4589918628,1.3430950673,0.4717930299| H,1.7031958491,3.6883266061,0.5852755951|H,3.4589896794,3.6967711639,0 .4717731788|C,1.2298569489,1.8501481967,-2.0898769854|H,0.4241364394,1 .2441559021,-2.4959539793|C,1.2298557509,3.1896709372,-2.0898882749|H, 0.4241341062,3.7956549191,-2.4959754251|H,2.4276069548,4.9092024949,-1 .4726785365|H,2.4276113852,0.1306291924,-1.472638488|C,3.6766285512,1. 7425967259,-2.2482900899|H,3.6495353266,1.334364203,-3.2633059745|C,3. 676627386,3.2972242348,-2.2483026929|H,3.649534612,3.7054401557,-3.263 3252772|C,5.5399442211,2.5199208424,-1.1175257187|H,6.6081702949,2.519 9199356,-1.3670670399|H,5.4205998413,2.5199290545,-0.021254215|O,4.934 5437308,1.3749828124,-1.6808626559|O,4.934541333,3.664849368,-1.680879 6199||Version=EM64W-G09RevD.01|State=1-A|HF=-500.58488|RMSD=3.221e-009 |RMSF=5.787e-005|ZeroPoint=0.2002793|Thermal=0.2083243|Dipole=-0.54900 74,-0.0000003,0.0426744|DipoleDeriv=0.1120107,0.0438039,-0.0192772,0.0 292724,0.0231313,0.0106855,0.0075678,-0.0341445,0.0820619,-0.0934764,- 0.010342,-0.0304573,-0.0369929,0.2105192,-0.003426,-0.02976,0.0071696, 0.0197495,-0.0934763,0.010341,-0.0304575,0.0369919,0.2105193,0.0034229 ,-0.0297607,-0.0071729,0.0197495,0.1120107,-0.0438042,-0.0192765,-0.02 92722,0.0231315,-0.0106846,0.0075682,0.0341455,0.0820614,-0.0663232,-0 .0798743,0.1118335,-0.0338592,-0.015229,0.0337643,0.0783919,0.0315558, -0.0355434,-0.0635144,0.0753357,-0.103358,0.0332102,0.0008872,0.004116 4,-0.0891438,0.0427444,-0.0064159,-0.0663234,0.0798761,0.1118322,0.033 8605,-0.0152299,-0.0337644,0.0783914,-0.031556,-0.0355423,-0.063514,-0 .0753374,-0.1033568,-0.0332117,0.0008863,-0.0041167,-0.0891432,-0.0427 447,-0.0064151,0.0522774,0.0089469,0.135408,-0.0258663,0.0020595,-0.02 24113,0.1695182,-0.0283406,-0.1416558,-0.0594902,-0.0583345,-0.0941013 ,-0.063346,-0.0012274,-0.0311245,-0.0921549,-0.0267126,0.0812337,0.052 2774,-0.0089445,0.1354082,0.0258692,0.0020604,0.0224091,0.1695176,0.02 83386,-0.1416566,-0.0594904,0.0583328,-0.0941023,0.0633444,-0.0012262, 0.0311257,-0.092156,0.0267138,0.0812327,0.0198884,0.005702,-0.0003293, 0.0085615,-0.1712457,0.0085611,0.0096557,0.0153884,0.0126316,0.0198884 ,-0.0057016,-0.0003292,-0.0085609,-0.1712461,-0.0085581,0.0096558,-0.0 153853,0.0126319,0.8119655,0.0160114,0.1055829,-0.0844712,0.1311983,-0 .0291533,0.0930782,0.0755961,0.3765651,-0.0378268,-0.0165413,-0.002884 5,-0.0004649,-0.0038801,-0.0505185,0.0013365,-0.0777085,-0.1579554,0.8 119646,-0.0160087,0.1055834,0.0844738,0.1311975,0.0291574,0.0930776,-0 .0755922,0.3765664,-0.0378268,0.0165411,-0.0028847,0.0004648,-0.003878 1,0.050516,0.0013365,0.0777061,-0.1579576,0.941538,0.0000012,0.1622673 ,0.0000023,0.8342578,-0.0000006,0.3133741,-0.0000005,0.7484751,-0.2591 207,-0.0000001,0.0130916,0.0000002,0.0271392,-0.0000001,0.0558981,-0.0 000001,0.0039963,-0.0217138,0.0000004,0.051907,-0.0000005,-0.0374729,- 0.0000016,-0.0570609,-0.0000017,-0.25798,-1.0058624,-0.065857,-0.21604 9,-0.0640518,-0.5881775,-0.0847588,-0.3045934,-0.0829277,-0.4779151,-1 .0058623,0.0658531,-0.2160505,0.0640467,-0.5881746,0.08476,-0.3045947, 0.082929,-0.477918|Polar=96.2421528,0.0000583,87.399258,6.4696945,-0.0 000661,78.9718756|PG=C01 [X(C9H12O2)]|NImag=0||0.61050368,-0.00549538, 0.45470030,-0.01241495,-0.07313592,0.47859276,-0.07166886,0.00087131,0 .00119965,0.42162572,-0.00301856,-0.08836344,-0.02315703,-0.01377503,0 .65553810,-0.00536100,-0.01657537,-0.13944402,0.01667145,-0.01050123,0 .41450067,-0.00103191,0.00433934,0.00210606,-0.00904600,0.00082651,-0. 00113703,0.42162580,0.00104580,-0.01710960,0.03088661,-0.00082655,-0.0 0404986,0.00036418,0.01377487,0.65553852,-0.00262276,0.01524231,0.0029 5834,-0.00113702,-0.00036428,-0.01017279,0.01667121,0.01049725,0.41450 020,-0.08115723,0.00177572,0.00052157,-0.00103190,-0.00104582,-0.00262 271,-0.07166886,0.00301850,-0.00536107,0.61050376,-0.00177556,-0.16302 332,0.00418374,-0.00433928,-0.01711039,-0.01524198,-0.00087125,-0.0883 6277,0.01657448,0.00549549,0.45470278,0.00052161,-0.00418232,-0.078907 17,0.00210619,-0.03088628,0.00295912,0.00119964,0.02315616,-0.13944461 ,-0.01241521,0.07313632,0.47859024,-0.21304609,-0.07282840,0.10737177, 0.00267074,0.00168958,-0.00283693,0.00056933,0.00067799,0.00013283,0.0 0124987,0.00250159,-0.00255635,0.22645811,-0.07227668,-0.07902759,0.04 937064,0.01001221,0.00433256,-0.00655008,-0.00071111,-0.00386836,-0.00 143670,-0.02355576,-0.01341446,0.01564978,0.07701320,0.08966169,0.1055 0534,0.05017015,-0.11780141,0.02419557,0.01087018,-0.01938082,-0.00074 446,0.00040658,-0.00045843,-0.00125847,-0.00163207,0.00138911,-0.11623 641,-0.04985724,0.12918873,-0.23525552,0.07921370,-0.09097282,-0.00054 648,0.00022593,-0.00061014,0.00047828,-0.00076812,0.00032428,0.0023542 4,-0.00225406,0.00211503,-0.02177609,0.00875232,-0.01109306,0.25451944 ,0.07811729,-0.08221718,0.04140751,-0.01060857,0.00421153,-0.00516927, 0.00063213,-0.00356597,-0.00064535,0.02513976,-0.01186393,0.01156243,- 0.00956611,0.00433512,-0.00569655,-0.08337555,0.09146861,-0.08824707,0 .04138903,-0.09202811,-0.02681981,0.01084785,-0.01554132,0.00004930,-0 .00007193,-0.00118890,0.00106034,-0.00211719,0.00019228,0.01516358,-0. 00683232,0.00874718,0.09954316,-0.04183034,0.10058317,0.00124983,-0.00 250160,-0.00255628,0.00056933,-0.00067798,0.00013284,0.00267076,-0.001 68963,-0.00283692,-0.21304640,0.07282995,0.10737065,0.00187414,-0.0001 0410,-0.00018336,0.00066893,0.00033184,0.00007718,0.22645843,0.0235557 7,-0.01341465,-0.01564954,0.00071111,-0.00386834,0.00143676,-0.0100118 1,0.00433247,0.00654967,0.07227820,-0.07902898,-0.04937108,0.00010410, 0.00163593,-0.00018436,0.00009739,-0.00374757,-0.00079007,-0.07701490, 0.08966306,-0.00125886,0.00163231,0.00138935,-0.00074447,-0.00040653,- 0.00045845,0.02419575,-0.01087053,-0.01938074,0.10550423,-0.05017060,- 0.11779974,-0.00018336,0.00018435,0.00135203,-0.00021172,0.00060304,-0 .00012060,-0.11623522,0.04985768,0.12918705,0.00235429,0.00225412,0.00 211502,0.00047828,0.00076813,0.00032427,-0.00054650,-0.00022595,-0.000 61016,-0.23525528,-0.07921554,-0.09097143,0.00066893,-0.00009739,-0.00 021172,0.00156896,-0.00006633,0.00019816,-0.02177608,-0.00875256,-0.01 109292,0.25451918,-0.02513971,-0.01186413,-0.01156223,-0.00063213,-0.0 0356595,0.00064540,0.01060811,0.00421146,0.00516894,-0.07811907,-0.082 21887,-0.04140785,-0.00033183,-0.00374757,-0.00060298,0.00006633,0.001 52219,-0.00010427,0.00956632,0.00433533,0.00569660,0.08337755,0.091470 34,0.00106076,0.00211739,0.00019244,0.00004931,0.00007196,-0.00118891, -0.02681996,-0.01084823,-0.01554123,-0.08824568,-0.04138937,-0.0920267 0,0.00007718,0.00079013,-0.00012060,0.00019816,0.00010426,0.00108228,0 .01516341,0.00683242,0.00874697,0.09954169,0.04183068,0.10058175,-0.00 605505,-0.00606162,-0.01317696,-0.15214910,0.03631679,-0.04416495,0.00 250216,-0.02957944,0.00057392,-0.00115474,0.00128931,-0.00203686,0.001 13987,0.00054185,0.00163282,0.00043058,0.00084583,0.00077177,-0.000200 61,0.00029152,0.00005154,-0.00014849,0.00086315,-0.00045435,0.50403627 ,-0.00439912,0.00818176,0.00515959,0.02766944,-0.11240467,0.01623367,- 0.02141646,-0.02062666,-0.01199826,-0.00201564,-0.00580442,0.00419092, 0.00066012,0.00027892,-0.00118132,0.00039620,-0.00000237,-0.00268977,0 .00054898,-0.00012929,-0.00100734,0.00092555,-0.00011163,-0.00041196,0 .08566153,0.82503583,-0.02824193,0.00774154,-0.02217205,-0.04165662,0. 01936823,-0.08609644,-0.00119597,-0.01551022,0.00301525,-0.00175061,-0 .00069021,0.00162781,-0.00081998,0.00068194,0.00156884,-0.00074017,-0. 00214878,-0.00507249,-0.00000269,0.00029150,0.00071555,-0.00044818,0.0 0104103,-0.00025812,0.18044962,0.04395982,0.23777858,-0.00244502,0.001 59985,0.00064358,-0.00979873,-0.01319059,-0.00594826,0.00359895,0.0001 1230,-0.00377862,-0.00050884,-0.00012323,-0.00007702,0.00015720,-0.000 04115,-0.00007909,0.00007284,-0.00033102,-0.00079411,0.00000586,-0.000 09361,0.00000128,-0.00004357,0.00001983,-0.00008971,-0.20876420,-0.118 25116,-0.08865188,0.21407947,0.00143570,-0.00041971,0.00021459,0.01095 599,0.01003330,0.00480016,0.00206043,-0.00537882,0.00147500,0.00014211 ,-0.00021753,0.00047552,-0.00015702,0.00005828,0.00001793,0.00002302,0 .00011682,0.00051454,0.00000513,0.00006296,-0.00005184,-0.00002511,0.0 0008913,-0.00013835,-0.11465513,-0.14396650,-0.05745780,0.12661572,0.1 4991102,-0.00083099,-0.00028970,-0.00096088,-0.00729968,-0.00680322,0. 00085515,-0.00453381,0.00011870,0.00917678,0.00149383,0.00147258,0.000 40070,0.00014036,0.00011436,-0.00028524,-0.00016927,0.00003732,-0.0004 9810,0.00002123,-0.00005602,-0.00012403,0.00009716,-0.00016021,0.00045 518,-0.08845308,-0.05963292,-0.07799820,0.09688048,0.06375153,0.070919 56,-0.00115474,-0.00128934,-0.00203683,0.00250207,0.02957950,0.0005734 0,-0.15214901,-0.03631762,-0.04416432,-0.00605507,0.00606137,-0.013177 05,-0.00020061,-0.00029152,0.00005154,-0.00014849,-0.00086315,-0.00045 434,0.00113987,-0.00054182,0.00163283,0.00043058,-0.00084582,0.0007717 8,-0.10145776,0.00196072,-0.02291951,0.00447226,-0.02643783,-0.0001236 4,0.50403660,0.00201562,-0.00580447,-0.00419080,0.02141648,-0.02062610 ,0.01199865,-0.02767024,-0.11240539,-0.01623332,0.00439862,0.00818156, -0.00516013,-0.00054898,-0.00012928,0.00100735,-0.00092556,-0.00011165 ,0.00041195,-0.00066013,0.00027893,0.00118134,-0.00039621,-0.00000229, 0.00268968,-0.00196033,-0.53234447,-0.00069152,0.00208079,-0.01119006, 0.00121676,-0.08565906,0.82503405,-0.00175064,0.00069033,0.00162787,-0 .00119636,0.01551061,0.00301478,-0.04165614,-0.01936788,-0.08609584,-0 .02824199,-0.00774210,-0.02217183,-0.00000268,-0.00029148,0.00071554,- 0.00044817,-0.00104103,-0.00025811,-0.00081997,-0.00068192,0.00156883, -0.00074017,0.00214869,-0.00507258,-0.02291947,0.00069934,-0.06577461, -0.00040344,-0.01349547,0.00519675,0.18045117,-0.04396935,0.23778005,- 0.00050884,0.00012323,-0.00007702,0.00359896,-0.00011235,-0.00377861,- 0.00979873,0.01319046,-0.00594847,-0.00244501,-0.00159984,0.00064361,0 .00000586,0.00009361,0.00000128,-0.00004357,-0.00001983,-0.00008971,0. 00015719,0.00004115,-0.00007909,0.00007284,0.00033101,-0.00079412,0.00 447222,-0.00208077,-0.00040343,-0.00068750,0.00045409,0.00308783,-0.20 876463,0.11824955,-0.08865397,0.21407994,-0.00014209,-0.00021756,-0.00 047550,-0.00206049,-0.00537885,-0.00147476,-0.01095615,0.01003334,-0.0 0480032,-0.00143572,-0.00041972,-0.00021460,-0.00000513,0.00006296,0.0 0005183,0.00002512,0.00008914,0.00013836,0.00015702,0.00005828,-0.0000 1794,-0.00002303,0.00011681,-0.00051455,0.02643786,-0.01118981,0.01349 575,-0.00045404,0.00123769,-0.00020690,0.11465352,-0.14396411,0.057458 74,-0.12661398,0.14990841,0.00149384,-0.00147257,0.00040073,-0.0045337 8,-0.00011847,0.00917681,-0.00729951,0.00680305,0.00085512,-0.00083097 ,0.00028969,-0.00096088,0.00002123,0.00005602,-0.00012404,0.00009716,0 .00016021,0.00045518,0.00014035,-0.00011437,-0.00028523,-0.00016927,-0 .00003733,-0.00049809,-0.00012408,-0.00121648,0.00519654,0.00308783,0. 00020679,-0.00531840,-0.08845511,0.05963386,-0.07800017,0.09688272,-0. 06375267,0.07092170,0.00102071,-0.00004562,-0.00051523,-0.00057062,0.0 0001740,-0.00003675,-0.04992440,0.00720543,-0.00084930,-0.00024735,0.0 0225229,-0.00002106,-0.00002523,0.00013071,-0.00005954,-0.00003293,0.0 0003645,0.00005219,0.00010989,-0.00035534,-0.00010711,0.00008232,0.000 26909,0.00019800,-0.00514515,-0.00124375,-0.00313005,0.00015528,-0.001 59627,-0.00013043,0.00207759,-0.02980036,0.00167603,0.00124664,0.00085 479,0.00058983,0.05355512,0.00005449,0.00099131,0.00157472,0.00002208, 0.00098776,-0.00000380,0.00543475,-0.31465755,0.00466398,0.00024983,-0 .00845109,0.00012025,0.00006632,-0.00032651,0.00006765,-0.00006174,-0. 00031107,0.00008160,-0.00038566,0.00046176,0.00025836,0.00034016,0.000 33812,0.00027351,-0.00225068,-0.00011850,-0.00121804,0.00010116,-0.000 54094,0.00007148,0.00188529,-0.00957217,0.00091332,-0.00026567,0.00088 430,-0.00013390,-0.00642859,0.33837445,-0.00058910,0.00043090,-0.00609 690,0.00004234,-0.00012036,-0.00073946,-0.00043981,0.00690577,-0.04904 017,-0.00061166,0.03234283,-0.00020275,-0.00007645,0.00120071,-0.00011 398,0.00016033,0.00126525,-0.00011550,0.00054151,-0.00058434,0.0012994 0,-0.00037628,-0.00061792,0.00114283,-0.00310767,-0.00073348,-0.000531 52,-0.00016641,-0.00080214,0.00036800,0.00185419,-0.01490892,-0.000807 32,0.00059418,0.00037430,0.00033276,0.00020006,-0.00549246,0.05491358, -0.00024735,-0.00225227,-0.00002102,-0.04992437,-0.00720495,-0.0008491 8,-0.00057062,-0.00001741,-0.00003675,0.00102071,0.00004561,-0.0005152 3,0.00010989,0.00035534,-0.00010712,0.00008232,-0.00026909,0.00019800, -0.00002523,-0.00013072,-0.00005953,-0.00003293,-0.00003645,0.00005219 ,0.00207754,0.02980041,0.00167553,0.00124664,-0.00085478,0.00058985,-0 .00514516,0.00124368,-0.00313007,0.00015527,0.00159627,-0.00013046,0.0 0013505,-0.00000906,-0.00001195,0.05355509,-0.00024982,-0.00845164,-0. 00012011,-0.00543427,-0.31465775,-0.00465955,-0.00002208,0.00098776,0. 00000378,-0.00005450,0.00099127,-0.00157484,0.00038567,0.00046176,-0.0 0025835,-0.00034017,0.00033812,-0.00027350,-0.00006632,-0.00032653,-0. 00006765,0.00006174,-0.00031110,-0.00008159,-0.00188523,-0.00957188,-0 .00091317,0.00026568,0.00088429,0.00013389,0.00225062,-0.00011846,0.00 121802,-0.00010116,-0.00054092,-0.00007147,0.00000906,0.00000147,-0.00 001157,0.00642806,0.33837464,-0.00061159,-0.03234269,-0.00020221,-0.00 043970,-0.00690133,-0.04903998,0.00004234,0.00012033,-0.00073946,-0.00 058910,-0.00043102,-0.00609686,0.00054150,0.00058435,0.00129940,-0.000 37628,0.00061794,0.00114283,-0.00007645,-0.00120070,-0.00011396,0.0001 6033,-0.00126525,-0.00011548,0.00185420,0.01490907,-0.00080756,0.00059 418,-0.00037431,0.00033276,-0.00310771,0.00073347,-0.00053155,-0.00016 641,0.00080215,0.00036799,-0.00001195,0.00001158,0.00017667,0.00019994 ,0.00548772,0.05491340,0.00199869,0.00288534,0.00903310,-0.09733096,-0 .02763116,0.04094345,0.00163595,0.02359793,0.00073414,0.00079153,-0.00 002913,0.00027245,-0.00051190,-0.00054346,-0.00293775,-0.00066137,0.00 061944,-0.00261697,-0.00031415,-0.00043472,-0.00025097,-0.00046410,-0. 00082589,-0.00082816,-0.03617337,0.00426172,0.00166860,-0.00026649,0.0 0025917,0.00068377,-0.00003561,-0.00210915,0.00032834,0.00018547,-0.00 108938,-0.00035307,-0.00372006,0.00050119,0.00293051,-0.00127488,0.000 50655,-0.00003466,0.44635123,0.00779405,0.00572367,-0.00417901,-0.0155 7522,-0.09498710,0.01596273,0.01326516,-0.01384945,-0.00466588,-0.0008 3552,0.00006776,0.00044472,0.00031009,-0.00058232,-0.00312964,-0.00024 933,0.00015383,0.00098802,-0.00017962,-0.00025547,0.00113613,-0.000070 44,0.00008819,-0.00046968,0.00563040,0.00633064,-0.01099750,0.00100895 ,-0.00066124,0.00133712,0.00253587,-0.00420338,-0.00020182,-0.00105088 ,-0.00037821,0.00088093,-0.00069192,0.00106251,0.00045904,-0.02937543, -0.01045395,0.01908867,0.02321820,0.47360362,0.03041416,0.00854626,-0. 02738709,0.03107805,0.01408047,-0.10375352,-0.00125248,-0.01984775,0.0 0206123,0.00083273,0.00053738,0.00153892,-0.00139436,-0.00267401,-0.00 658193,0.00002538,0.00104180,0.00029660,-0.00031684,0.00056956,0.00018 771,-0.00002994,-0.00007350,0.00008443,-0.00904607,-0.00762456,0.00658 563,-0.00246313,0.00151295,-0.00179840,-0.00255479,0.00324492,0.000229 84,0.00036171,0.00029532,-0.00063714,0.00349976,-0.00138575,-0.0015755 0,-0.00013461,-0.00010458,-0.00010474,0.01676336,0.09110773,0.58878950 ,-0.00495515,-0.00244803,0.00180244,-0.00081176,0.00891090,0.02413289, 0.00048146,0.00024176,-0.00001903,-0.00007648,-0.00067927,-0.00034532, 0.00025915,0.00061864,0.00182494,0.00010983,-0.00015154,-0.00009464,0. 00001601,0.00006726,-0.00003129,-0.00003147,0.00019955,0.00003909,0.00 131998,-0.00095452,0.00131111,-0.00022950,0.00007809,-0.00004325,0.000 36710,0.00001903,-0.00043266,-0.00007674,0.00007989,0.00013230,-0.0000 2223,0.00007391,-0.00005977,0.00094047,-0.00019180,-0.00073250,-0.0443 8786,0.00144884,0.00790269,0.06495099,-0.00246579,-0.00037845,0.001128 88,-0.00291457,0.00595414,0.01250362,-0.00134254,-0.00400670,0.0006779 0,-0.00014072,-0.00016379,0.00046887,-0.00002417,0.00030833,0.00080884 ,0.00006480,-0.00005515,-0.00015903,0.00004612,0.00009647,-0.00006003, 0.00000426,0.00004870,0.00006360,0.00104013,-0.00008026,0.00035492,0.0 0003243,0.00007912,-0.00015201,-0.00027509,0.00010250,-0.00003822,0.00 011426,0.00008165,0.00002673,0.00097929,-0.00041915,-0.00067422,0.0009 5571,0.00070852,-0.00006637,-0.00303252,-0.09064816,-0.09617233,0.0018 8423,0.09389303,0.00322829,0.00168869,-0.00088439,0.00328833,-0.007494 37,-0.01605267,0.00102279,0.00035245,0.00070032,-0.00023341,0.00077274 ,0.00011369,-0.00007945,-0.00051642,-0.00105090,-0.00017905,0.00005027 ,0.00041286,0.00001510,-0.00006956,0.00007784,-0.00005425,-0.00003035, 0.00004107,-0.00142462,0.00171104,0.00036894,0.00033063,-0.00008078,0. 00005243,-0.00062219,-0.00154520,0.00010663,0.00003012,-0.00003270,0.0 0000949,0.00002949,0.00003474,0.00003173,-0.00053057,0.00043193,0.0005 8969,0.00437908,-0.09541321,-0.27420590,0.00478040,0.09746958,0.295713 24,0.00079153,0.00002914,0.00027245,0.00163600,-0.02359787,0.00073452, -0.09733110,0.02763185,0.04094305,0.00199869,-0.00288519,0.00903317,-0 .00031415,0.00043471,-0.00025098,-0.00046410,0.00082588,-0.00082817,-0 .00051191,0.00054340,-0.00293776,-0.00066137,-0.00061948,-0.00261696,- 0.00003560,0.00210917,0.00032830,0.00018547,0.00108937,-0.00035309,-0. 03617333,-0.00426176,0.00166864,-0.00026649,-0.00025916,0.00068377,-0. 00127493,-0.00050654,-0.00003462,-0.00372006,-0.00050115,0.00293052,-0 .06039947,-0.00780429,0.00907558,0.00089930,0.00255884,-0.00032667,0.4 4635120,0.00083554,0.00006774,-0.00044470,-0.01326515,-0.01384913,0.00 466615,0.01557574,-0.09498753,-0.01596279,-0.00779355,0.00572358,0.004 17847,0.00017961,-0.00025549,-0.00113613,0.00007043,0.00008820,0.00046 967,-0.00031011,-0.00058223,0.00312953,0.00024933,0.00015380,-0.000988 02,-0.00253590,-0.00420343,0.00020189,0.00105089,-0.00037823,-0.000880 93,-0.00563063,0.00633094,0.01099750,-0.00100899,-0.00066129,-0.001337 14,0.02937544,-0.01045421,-0.01908849,0.00069196,0.00106252,-0.0004590 7,0.00780452,-0.14430132,0.00171747,-0.00014907,-0.00964928,0.00302792 ,-0.02321796,0.47360060,0.00083272,-0.00053735,0.00153894,-0.00125228, 0.01984805,0.00206082,0.03107784,-0.01408054,-0.10375298,0.03041431,-0 .00854676,-0.02738702,-0.00031684,-0.00056955,0.00018774,-0.00002994,0 .00007350,0.00008442,-0.00139437,0.00267391,-0.00658203,0.00002538,-0. 00104180,0.00029663,-0.00255474,-0.00324484,0.00022989,0.00036169,-0.0 0029533,-0.00063712,-0.00904601,0.00762453,0.00658532,-0.00246311,-0.0 0151297,-0.00179835,-0.00013510,0.00010475,-0.00010443,0.00349975,0.00 138571,-0.00157552,0.00907546,-0.00171640,-0.08282716,-0.00097821,-0.0 2714522,0.00350766,0.01676362,-0.09110582,0.58879244,-0.00007648,0.000 67926,-0.00034533,0.00048146,-0.00024175,-0.00001903,-0.00081176,-0.00 891053,0.02413306,-0.00495516,0.00244805,0.00180240,0.00001601,-0.0000 6726,-0.00003128,-0.00003147,-0.00019955,0.00003909,0.00025915,-0.0006 1861,0.00182495,0.00010983,0.00015154,-0.00009464,0.00036710,-0.000019 04,-0.00043266,-0.00007674,-0.00007989,0.00013230,0.00131998,0.0009545 5,0.00131109,-0.00022950,-0.00007809,-0.00004325,0.00094048,0.00019179 ,-0.00073251,-0.00002223,-0.00007391,-0.00005977,0.00089930,0.00014907 ,-0.00097825,0.00083815,-0.00026601,0.00000274,-0.04438788,-0.00144873 ,0.00790281,0.06495096,0.00014071,-0.00016381,-0.00046887,0.00134257,- 0.00400673,-0.00067782,0.00291463,0.00595405,-0.01250394,0.00246584,-0 .00037849,-0.00112889,-0.00004612,0.00009647,0.00006003,-0.00000426,0. 00004869,-0.00006360,0.00002417,0.00030833,-0.00080886,-0.00006480,-0. 00005515,0.00015904,0.00027508,0.00010253,0.00003822,-0.00011426,0.000 08165,-0.00002673,-0.00104015,-0.00008030,-0.00035491,-0.00003243,0.00 007912,0.00015201,-0.00095572,0.00070852,0.00006637,-0.00097929,-0.000 41915,0.00067423,-0.00255888,-0.00964892,0.02714544,0.00026601,0.00094 897,-0.00030392,0.00303257,-0.09064503,0.09616934,-0.00188408,0.093889 86,-0.00023341,-0.00077273,0.00011371,0.00102277,-0.00035237,0.0007003 4,0.00328828,0.00749401,-0.01605255,0.00322825,-0.00168869,-0.00088434 ,0.00001510,0.00006956,0.00007784,-0.00005425,0.00003035,0.00004107,-0 .00007946,0.00051640,-0.00105089,-0.00017905,-0.00005026,0.00041286,-0 .00062219,0.00154519,0.00010660,0.00003013,0.00003270,0.00000949,-0.00 142460,-0.00171103,0.00036897,0.00033063,0.00008078,0.00005243,-0.0005 3056,-0.00043193,0.00058970,0.00002951,-0.00003473,0.00003172,-0.00032 663,-0.00302770,0.00350727,0.00000274,0.00030392,0.00133723,0.00437914 ,0.09541022,-0.27420899,0.00478033,-0.09746628,0.29571640,-0.00027835, -0.00051629,0.00092071,-0.00261866,0.00096171,-0.00207938,-0.00261867, -0.00096175,-0.00207937,-0.00027835,0.00051629,0.00092069,0.00003714,0 .00006738,-0.00037153,-0.00110484,0.00028922,0.00101706,0.00003714,-0. 00006739,-0.00037153,-0.00110483,-0.00028920,0.00101707,-0.00102821,0. 00041297,0.00013677,0.00010289,0.00003931,0.00003168,-0.00102821,-0.00 041297,0.00013677,0.00010289,-0.00003930,0.00003168,0.00051127,-0.0001 4671,-0.00034392,0.00051128,0.00014670,-0.00034393,-0.03584954,-0.0256 2385,-0.02168069,-0.00099555,0.00069865,0.00121276,-0.03584965,0.02562 341,-0.02168107,-0.00099553,-0.00069861,0.00121279,0.66149347,0.000221 15,0.00171111,-0.00007757,0.00378153,-0.00331908,0.00082077,-0.0037814 8,-0.00331910,-0.00082070,-0.00022113,0.00171112,0.00007757,0.00040764 ,-0.00075687,-0.00041822,-0.00042366,-0.00033835,0.00204988,-0.0004076 5,-0.00075686,0.00041822,0.00042367,-0.00033842,-0.00204989,-0.0002945 5,0.00084364,-0.00293974,0.00076075,-0.00067943,0.00021174,0.00029455, 0.00084367,0.00293971,-0.00076075,-0.00067943,-0.00021172,0.00088199,- 0.00063052,-0.00013443,-0.00088199,-0.00063052,0.00013444,-0.03820815, 0.00963854,-0.01332650,0.00508346,-0.00387114,0.00429015,0.03820780,0. 00963905,0.01332607,-0.00508353,-0.00387124,-0.00429012,0.00000028,0.3 8549958,0.00162843,-0.00023446,0.00132363,0.00343097,-0.00073126,0.001 68356,0.00343102,0.00073134,0.00168355,0.00162843,0.00023445,0.0013236 1,-0.00078498,0.00000450,-0.00061498,0.00085280,0.00207277,-0.00060708 ,-0.00078497,-0.00000450,-0.00061499,0.00085280,-0.00207277,-0.0006070 1,0.00034276,0.00094062,-0.00130253,0.00012937,-0.00001034,0.00036311, 0.00034276,-0.00094065,-0.00130256,0.00012938,0.00001036,0.00036311,0. 00004020,-0.00001931,-0.00045010,0.00004021,0.00001931,-0.00045010,-0. 01723717,-0.00941766,-0.01775850,-0.00467637,0.00170718,-0.00186514,-0 .01723775,0.00941723,-0.01775886,-0.00467629,-0.00170716,-0.00186506,- 0.00624638,0.00000161,0.58960397,0.00003342,0.00001001,-0.00002387,-0. 00047399,0.00031350,-0.00066006,-0.00047400,-0.00031352,-0.00066006,0. 00003342,-0.00001001,-0.00002387,-0.00007324,0.00000417,0.00005246,0.0 0006571,0.00002661,-0.00008580,-0.00007324,-0.00000417,0.00005246,0.00 006571,-0.00002661,-0.00008580,-0.00031272,0.00003255,0.00014515,-0.00 009132,0.00001471,-0.00001566,-0.00031272,-0.00003254,0.00014515,-0.00 009132,-0.00001472,-0.00001566,0.00001526,0.00005691,0.00002728,0.0000 1526,-0.00005691,0.00002728,0.00070753,-0.00162600,0.00277522,-0.00016 846,-0.00014704,-0.00013966,0.00070753,0.00162605,0.00277520,-0.000168 46,0.00014704,-0.00013966,-0.28617306,0.00000028,0.06753623,0.31626482 ,0.00007376,-0.00007255,-0.00010868,-0.00146874,0.00077634,-0.00095318 ,0.00146873,0.00077636,0.00095316,-0.00007376,-0.00007255,0.00010868,- 0.00000723,0.00005311,0.00005072,-0.00004164,0.00001837,-0.00011158,0. 00000724,0.00005311,-0.00005071,0.00004164,0.00001838,0.00011158,-0.00 015273,-0.00023816,0.00058793,-0.00014628,0.00010919,-0.00005764,0.000 15272,-0.00023818,-0.00058793,0.00014628,0.00010919,0.00005764,-0.0001 1464,0.00005315,0.00004844,0.00011464,0.00005315,-0.00004844,0.0000426 0,-0.00478432,0.00388137,-0.00024682,0.00001771,-0.00007662,-0.0000426 1,-0.00478435,-0.00388130,0.00024681,0.00001771,0.00007661,0.00000037, -0.04964095,-0.00000017,-0.00000023,0.05946192,-0.00021458,0.00003716, -0.00042631,-0.00042373,0.00012594,-0.00059708,-0.00042375,-0.00012597 ,-0.00059709,-0.00021457,-0.00003717,-0.00042630,0.00024106,-0.0000191 4,0.00013900,0.00006236,-0.00044290,0.00021114,0.00024106,0.00001914,0 .00013900,0.00006236,0.00044291,0.00021113,-0.00040446,0.00015889,0.00 016822,-0.00002409,0.00001556,0.00000011,-0.00040447,-0.00015889,0.000 16823,-0.00002409,-0.00001556,0.00000011,0.00000713,-0.00000708,0.0000 6715,0.00000713,0.00000708,0.00006715,-0.00162543,-0.00152466,0.000087 55,-0.00023306,-0.00001819,-0.00009314,-0.00162543,0.00152472,0.000087 59,-0.00023307,0.00001818,-0.00009314,0.07752264,-0.00000015,-0.080446 37,-0.06357139,0.00000008,0.07781674,-0.00070977,-0.00004734,-0.000223 35,0.00017517,-0.00003466,-0.00017748,0.00017517,0.00003466,-0.0001774 8,-0.00070977,0.00004733,-0.00022335,0.00007782,0.00003987,0.00016169, -0.00029746,-0.00054987,0.00013931,0.00007782,-0.00003987,0.00016169,- 0.00029746,0.00054987,0.00013930,-0.00006522,0.00001690,0.00019854,0.0 0002501,-0.00000381,-0.00003791,-0.00006522,-0.00001690,0.00019854,0.0 0002501,0.00000381,-0.00003791,-0.00000813,-0.00002663,0.00005636,-0.0 0000813,0.00002663,0.00005636,0.00145860,-0.00050649,-0.00072472,-0.00 068532,0.00008566,-0.00028437,0.00145861,0.00050649,-0.00072473,-0.000 68532,-0.00008567,-0.00028437,-0.07140010,0.00000031,0.04650474,-0.003 66432,0.00000023,0.03157693,0.06654281,-0.00059919,0.00012810,-0.00039 216,0.00002047,0.00013274,-0.00002537,-0.00002047,0.00013274,0.0000253 6,0.00059918,0.00012811,0.00039215,0.00006556,-0.00000776,0.00019035,- 0.00018737,-0.00035118,0.00009002,-0.00006555,-0.00000776,-0.00019035, 0.00018737,-0.00035117,-0.00009000,0.00000642,-0.00004954,0.00023623,- 0.00005996,0.00005452,0.00000619,-0.00000642,-0.00004955,-0.00023623,0 .00005996,0.00005452,-0.00000619,-0.00010396,0.00006593,0.00005172,0.0 0010396,0.00006593,-0.00005172,0.00593194,-0.00248956,-0.00212324,-0.0 0174206,0.00065503,-0.00092944,-0.00593188,-0.00248954,0.00212328,0.00 174204,0.00065504,0.00092942,0.00000026,-0.04522087,-0.00000173,0.0000 0002,0.00683573,-0.00000008,-0.00000025,0.06348511,-0.00026579,0.00003 604,-0.00063604,-0.00026521,0.00016692,-0.00017158,-0.00026521,-0.0001 6693,-0.00017158,-0.00026581,-0.00003604,-0.00063604,0.00043898,-0.000 05221,0.00029004,0.00011272,-0.00071023,0.00028572,0.00043898,0.000052 21,0.00029004,0.00011271,0.00071024,0.00028570,-0.00004279,-0.00001902 ,0.00032293,-0.00000186,-0.00000436,-0.00005476,-0.00004279,0.00001903 ,0.00032294,-0.00000186,0.00000435,-0.00005476,-0.00005808,0.00001124, 0.00015903,-0.00005809,-0.00001124,0.00015903,0.00366719,-0.00088084,0 .00001781,-0.00087781,0.00010111,-0.00039958,0.00366728,0.00088089,0.0 0001776,-0.00087784,-0.00010113,-0.00039960,0.03974573,-0.00000174,-0. 27931945,0.00375199,-0.00000011,-0.00797311,-0.03324941,0.00000184,0.3 1150543,0.00049050,-0.00057351,-0.00290237,-0.03791580,0.01267669,-0.0 1348335,0.00014951,0.00175597,0.00025202,0.00014771,-0.00027838,-0.000 72032,0.00036353,-0.00006300,0.00003484,-0.00031643,-0.00016145,0.0006 0331,0.00028973,0.00031261,0.00010428,0.00032760,0.00070239,0.00111816 ,-0.00333085,-0.00436760,0.00586903,-0.00175523,0.00121498,-0.00058404 ,-0.00032464,-0.00029183,-0.00138896,0.00056528,0.00057797,-0.00058365 ,-0.00094692,0.00059816,0.00059120,0.00206838,-0.00050524,-0.00044781, -0.14815815,0.04815714,-0.04987589,-0.01823820,0.00500691,-0.01552607, -0.02448047,0.01992863,-0.01227719,0.00049627,0.00286285,0.00108053,-0 .11073625,-0.03995468,-0.03762274,-0.01291587,-0.03361707,-0.02014902, 0.00429013,-0.01010067,-0.00783143,0.33806982,0.00018899,-0.00043813,0 .00018930,-0.00596417,0.00692378,-0.00656762,-0.00006096,-0.00270282,0 .00103210,-0.00008305,-0.00053776,0.00015346,-0.00032585,0.00036875,0. 00013176,-0.00052001,-0.00022307,-0.00128046,0.00022063,0.00046231,-0. 00026346,-0.00021621,0.00039688,0.00065688,-0.00146997,0.00055660,0.00 323219,-0.00042224,0.00033753,-0.00029475,-0.00164571,-0.00048834,-0.0 0133578,0.00042081,0.00037695,-0.00008936,0.00090156,0.00017656,-0.000 84368,0.00157735,0.00137587,-0.00086673,0.01904995,-0.09545419,-0.0021 4863,-0.01198268,0.00834711,-0.00353676,0.01221593,-0.02397085,0.00820 005,0.00042580,-0.00196915,-0.00019977,-0.01700817,-0.14791774,-0.0381 5383,-0.00943377,-0.00426130,-0.00314947,-0.00708654,-0.01068867,-0.01 446140,0.00866860,0.33874811,-0.00160674,-0.00029868,-0.00070988,0.001 84508,-0.00158782,0.00833373,0.00083898,0.00146573,-0.00064798,-0.0004 3572,-0.00011967,-0.00048132,0.00090020,-0.00002223,0.00131986,0.00112 983,-0.00079703,0.00143935,0.00024399,-0.00011505,0.00025702,0.0002636 6,0.00054516,0.00045611,0.00238924,-0.00002704,0.00209673,0.00026802,- 0.00014904,-0.00025422,0.00046646,-0.00027883,0.00023204,0.00015042,0. 00015751,-0.00020068,-0.00074114,0.00018918,0.00055963,0.00003358,-0.0 0031590,0.00013716,-0.05017627,0.01377442,-0.08268199,-0.03475911,0.01 068274,-0.00957105,-0.01409263,0.00955578,-0.00407488,0.00135443,0.001 81232,0.00105992,-0.03435409,-0.05242979,-0.09569023,-0.00593339,-0.00 495693,0.00574477,-0.02152409,-0.03328651,-0.01191960,0.14825227,0.057 89819,0.17113106,0.00014771,0.00027838,-0.00072032,0.00014951,-0.00175 595,0.00025206,-0.03791580,-0.01267698,-0.01348318,0.00049050,0.000573 47,-0.00290237,0.00028973,-0.00031261,0.00010428,0.00032761,-0.0007023 7,0.00111817,0.00036353,0.00006300,0.00003483,-0.00031645,0.00016146,0 .00060330,-0.00032464,0.00029181,-0.00138897,0.00056528,-0.00057798,-0 .00058364,-0.00333086,0.00436769,0.00586895,-0.00175523,-0.00121500,-0 .00058402,0.00206838,0.00050523,-0.00044782,-0.00094692,-0.00059815,0. 00059121,-0.02448040,-0.01992880,-0.01227687,0.00049627,-0.00286283,0. 00108058,-0.14815781,-0.04815796,-0.04987521,-0.01823816,-0.00500719,- 0.01552602,-0.11073630,0.03995415,-0.03762342,-0.01291593,0.03361673,- 0.02014952,0.00429008,0.01010060,-0.00783161,0.01186034,0.01254971,0.0 0548702,0.33806957,0.00008304,-0.00053776,-0.00015346,0.00006097,-0.00 270285,-0.00103207,0.00596414,0.00692390,0.00656763,-0.00018901,-0.000 43812,-0.00018931,-0.00022062,0.00046231,0.00026346,0.00021622,0.00039 686,-0.00065688,0.00032586,0.00036875,-0.00013174,0.00052003,-0.000223 03,0.00128050,0.00164572,-0.00048831,0.00133579,-0.00042081,0.00037695 ,0.00008935,0.00147000,0.00055655,-0.00323215,0.00042224,0.00033754,0. 00029474,-0.00157735,0.00137589,0.00086670,-0.00090157,0.00017657,0.00 084368,-0.01221611,-0.02397117,-0.00819982,-0.00042577,-0.00196919,0.0 0019983,-0.01905078,-0.09545451,0.00214868,0.01198206,0.00834701,0.003 53644,0.01700768,-0.14791619,0.03815446,0.00943366,-0.00426109,0.00314 957,0.00708626,-0.01068792,0.01446137,-0.01254946,-0.06941844,-0.00169 652,-0.00866641,0.33874626,-0.00043573,0.00011967,-0.00048132,0.000838 97,-0.00146569,-0.00064794,0.00184493,0.00158782,0.00833357,-0.0016067 2,0.00029867,-0.00070991,0.00024400,0.00011505,0.00025701,0.00026366,- 0.00054516,0.00045613,0.00090021,0.00002225,0.00131987,0.00112984,0.00 079706,0.00143932,0.00046643,0.00027883,0.00023202,0.00015043,-0.00015 752,-0.00020068,0.00238921,0.00002708,0.00209679,0.00026801,0.00014903 ,-0.00025422,0.00003361,0.00031588,0.00013714,-0.00074112,-0.00018918, 0.00055962,-0.01409238,-0.00955552,-0.00407461,0.00135443,-0.00181228, 0.00105995,-0.05017599,-0.01377436,-0.08268187,-0.03475929,-0.01068308 ,-0.00957097,-0.03435446,0.05243041,-0.09569155,-0.00593354,0.00495708 ,0.00574466,-0.02152427,0.03328645,-0.01192032,0.00548721,0.00169777,0 .01346443,0.14825258,-0.05790025,0.17113289||0.00000288,-0.00005924,-0 .00002144,0.00007112,-0.00003311,0.00002604,0.00007112,0.00003312,0.00 002602,0.00000289,0.00005925,-0.00002141,-0.00001030,0.00001080,-0.000 02033,0.00004332,0.00000875,0.00000977,-0.00001030,-0.00001080,-0.0000 2033,0.00004331,-0.00000876,0.00000976,-0.00006927,0.00004523,-0.00003 812,-0.00000071,0.00000901,0.00000444,-0.00006926,-0.00004522,-0.00003 812,-0.00000071,-0.00000901,0.00000444,-0.00000022,0.00001331,-0.00000 357,-0.00000022,-0.00001331,-0.00000358,-0.00005166,0.00008825,0.00001 923,-0.00001954,-0.00001354,-0.00002785,-0.00005168,-0.00008827,0.0000 1920,-0.00001953,0.00001352,-0.00002786,-0.00022714,-0.00000003,-0.000 20904,0.00009424,0.,0.00002602,0.00006002,0.00000001,0.00011629,0.0000 7084,0.00008964,0.00008520,0.00007082,-0.00008960,0.00008525|||@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 13 minutes 7.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 18 21:33:13 2017.