Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9404. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_2\E2_endo_631Gd_TSopt_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.55861 0.20147 0. C -0.55783 -2.51193 0.00022 C 1.05491 -0.45577 -1.24688 H 0.72696 0.25891 -1.97727 C 1.05488 -1.85515 -1.2465 H 0.72764 -2.56999 -1.9771 H -0.40339 -3.58534 -0.10162 H -0.40442 1.27485 -0.10227 C -1.64852 -1.92687 -0.86497 H -1.58605 -2.31283 -1.89923 H -2.62197 -2.29254 -0.473 C -1.64869 -0.38432 -0.86541 H -1.58563 0.00104 -1.89987 H -2.62245 -0.01864 -0.47425 O 2.18174 -2.31948 -0.53454 O 2.18151 0.00904 -0.535 C 2.83657 -1.15507 0.03701 H 3.88202 -1.15503 -0.29584 H 2.6706 -1.15484 1.12225 C -0.16805 -0.45105 1.16155 C -0.16771 -1.85898 1.16173 H 0.29373 0.09457 1.97917 H 0.29425 -2.4042 1.9795 Add virtual bond connecting atoms C3 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C5 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1425 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5101 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.1416 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(2,21) 1.3884 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0732 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3994 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.4114 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.4115 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.453 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0972 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0979 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4079 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.086 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.086 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 98.1089 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 95.2282 calculate D2E/DX2 analytically ! ! A3 A(3,1,20) 97.52 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 115.5094 calculate D2E/DX2 analytically ! ! A5 A(8,1,20) 120.1255 calculate D2E/DX2 analytically ! ! A6 A(12,1,20) 120.0144 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 98.1068 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 95.2525 calculate D2E/DX2 analytically ! ! A9 A(5,2,21) 97.5384 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 115.508 calculate D2E/DX2 analytically ! ! A11 A(7,2,21) 120.1213 calculate D2E/DX2 analytically ! ! A12 A(9,2,21) 120.0032 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 87.8023 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 107.8539 calculate D2E/DX2 analytically ! ! A15 A(1,3,16) 101.9221 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 131.7669 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 111.5845 calculate D2E/DX2 analytically ! ! A18 A(5,3,16) 109.2209 calculate D2E/DX2 analytically ! ! A19 A(2,5,3) 107.8696 calculate D2E/DX2 analytically ! ! A20 A(2,5,6) 87.8463 calculate D2E/DX2 analytically ! ! A21 A(2,5,15) 101.9273 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 131.7497 calculate D2E/DX2 analytically ! ! A23 A(3,5,15) 109.2133 calculate D2E/DX2 analytically ! ! A24 A(6,5,15) 111.5721 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 111.0923 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 107.6446 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 112.8095 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.341 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 110.414 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 109.2111 calculate D2E/DX2 analytically ! ! A31 A(1,12,9) 112.8097 calculate D2E/DX2 analytically ! ! A32 A(1,12,13) 111.0878 calculate D2E/DX2 analytically ! ! A33 A(1,12,14) 107.6481 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 110.4129 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 109.2115 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 105.3429 calculate D2E/DX2 analytically ! ! A37 A(5,15,17) 107.1315 calculate D2E/DX2 analytically ! ! A38 A(3,16,17) 107.1307 calculate D2E/DX2 analytically ! ! A39 A(15,17,16) 106.4989 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 108.0661 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 108.7153 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 108.0657 calculate D2E/DX2 analytically ! ! A43 A(16,17,19) 108.7118 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 116.3557 calculate D2E/DX2 analytically ! ! A45 A(1,20,21) 118.0456 calculate D2E/DX2 analytically ! ! A46 A(1,20,22) 120.8879 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 120.1457 calculate D2E/DX2 analytically ! ! A48 A(2,21,20) 118.0415 calculate D2E/DX2 analytically ! ! A49 A(2,21,23) 120.8888 calculate D2E/DX2 analytically ! ! A50 A(20,21,23) 120.1483 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -47.2534 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 179.2779 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,16) 64.3486 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) 69.4815 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) -63.9872 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,16) -178.9164 calculate D2E/DX2 analytically ! ! D7 D(20,1,3,4) -169.2704 calculate D2E/DX2 analytically ! ! D8 D(20,1,3,5) 57.2609 calculate D2E/DX2 analytically ! ! D9 D(20,1,3,16) -57.6683 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 68.1255 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -56.4651 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -171.3171 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,9) 169.6981 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 45.1074 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,14) -69.7445 calculate D2E/DX2 analytically ! ! D16 D(20,1,12,9) -33.6824 calculate D2E/DX2 analytically ! ! D17 D(20,1,12,13) -158.273 calculate D2E/DX2 analytically ! ! D18 D(20,1,12,14) 86.875 calculate D2E/DX2 analytically ! ! D19 D(3,1,20,21) -65.0996 calculate D2E/DX2 analytically ! ! D20 D(3,1,20,22) 103.9333 calculate D2E/DX2 analytically ! ! D21 D(8,1,20,21) -169.051 calculate D2E/DX2 analytically ! ! D22 D(8,1,20,22) -0.0181 calculate D2E/DX2 analytically ! ! D23 D(12,1,20,21) 35.4103 calculate D2E/DX2 analytically ! ! D24 D(12,1,20,22) -155.5567 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) -179.2742 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) 47.2538 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,15) -64.3451 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,3) 63.9877 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,6) -69.4843 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,15) 178.9168 calculate D2E/DX2 analytically ! ! D31 D(21,2,5,3) -57.2575 calculate D2E/DX2 analytically ! ! D32 D(21,2,5,6) 169.2705 calculate D2E/DX2 analytically ! ! D33 D(21,2,5,15) 57.6717 calculate D2E/DX2 analytically ! ! D34 D(5,2,9,10) 56.4869 calculate D2E/DX2 analytically ! ! D35 D(5,2,9,11) 171.337 calculate D2E/DX2 analytically ! ! D36 D(5,2,9,12) -68.1086 calculate D2E/DX2 analytically ! ! D37 D(7,2,9,10) -45.0952 calculate D2E/DX2 analytically ! ! D38 D(7,2,9,11) 69.7549 calculate D2E/DX2 analytically ! ! D39 D(7,2,9,12) -169.6907 calculate D2E/DX2 analytically ! ! D40 D(21,2,9,10) 158.3289 calculate D2E/DX2 analytically ! ! D41 D(21,2,9,11) -86.821 calculate D2E/DX2 analytically ! ! D42 D(21,2,9,12) 33.7334 calculate D2E/DX2 analytically ! ! D43 D(5,2,21,20) 65.111 calculate D2E/DX2 analytically ! ! D44 D(5,2,21,23) -103.9184 calculate D2E/DX2 analytically ! ! D45 D(7,2,21,20) 169.0703 calculate D2E/DX2 analytically ! ! D46 D(7,2,21,23) 0.0409 calculate D2E/DX2 analytically ! ! D47 D(9,2,21,20) -35.4362 calculate D2E/DX2 analytically ! ! D48 D(9,2,21,23) 155.5343 calculate D2E/DX2 analytically ! ! D49 D(1,3,5,2) -0.0029 calculate D2E/DX2 analytically ! ! D50 D(1,3,5,6) 103.5786 calculate D2E/DX2 analytically ! ! D51 D(1,3,5,15) -110.0207 calculate D2E/DX2 analytically ! ! D52 D(4,3,5,2) -103.5147 calculate D2E/DX2 analytically ! ! D53 D(4,3,5,6) 0.0669 calculate D2E/DX2 analytically ! ! D54 D(4,3,5,15) 146.4676 calculate D2E/DX2 analytically ! ! D55 D(16,3,5,2) 110.0047 calculate D2E/DX2 analytically ! ! D56 D(16,3,5,6) -146.4138 calculate D2E/DX2 analytically ! ! D57 D(16,3,5,15) -0.0131 calculate D2E/DX2 analytically ! ! D58 D(1,3,16,17) 108.4119 calculate D2E/DX2 analytically ! ! D59 D(4,3,16,17) -159.2165 calculate D2E/DX2 analytically ! ! D60 D(5,3,16,17) -5.508 calculate D2E/DX2 analytically ! ! D61 D(2,5,15,17) -108.4082 calculate D2E/DX2 analytically ! ! D62 D(3,5,15,17) 5.5289 calculate D2E/DX2 analytically ! ! D63 D(6,5,15,17) 159.1726 calculate D2E/DX2 analytically ! ! D64 D(2,9,12,1) -0.0302 calculate D2E/DX2 analytically ! ! D65 D(2,9,12,13) 124.9287 calculate D2E/DX2 analytically ! ! D66 D(2,9,12,14) -119.6891 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,1) -124.9958 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) -0.0369 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 115.3453 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,1) 119.624 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,13) -115.4171 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,14) -0.035 calculate D2E/DX2 analytically ! ! D73 D(5,15,17,16) -8.7334 calculate D2E/DX2 analytically ! ! D74 D(5,15,17,18) -124.6341 calculate D2E/DX2 analytically ! ! D75 D(5,15,17,19) 108.242 calculate D2E/DX2 analytically ! ! D76 D(3,16,17,15) 8.7255 calculate D2E/DX2 analytically ! ! D77 D(3,16,17,18) 124.6265 calculate D2E/DX2 analytically ! ! D78 D(3,16,17,19) -108.2522 calculate D2E/DX2 analytically ! ! D79 D(1,20,21,2) 0.0075 calculate D2E/DX2 analytically ! ! D80 D(1,20,21,23) 169.1213 calculate D2E/DX2 analytically ! ! D81 D(22,20,21,2) -169.1099 calculate D2E/DX2 analytically ! ! D82 D(22,20,21,23) 0.0039 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558608 0.201465 0.000000 2 6 0 -0.557834 -2.511929 0.000222 3 6 0 1.054914 -0.455772 -1.246878 4 1 0 0.726959 0.258906 -1.977265 5 6 0 1.054880 -1.855150 -1.246497 6 1 0 0.727644 -2.569993 -1.977097 7 1 0 -0.403393 -3.585337 -0.101618 8 1 0 -0.404418 1.274851 -0.102266 9 6 0 -1.648519 -1.926874 -0.864966 10 1 0 -1.586047 -2.312832 -1.899226 11 1 0 -2.621971 -2.292536 -0.472999 12 6 0 -1.648688 -0.384320 -0.865409 13 1 0 -1.585634 0.001041 -1.899869 14 1 0 -2.622452 -0.018640 -0.474249 15 8 0 2.181745 -2.319485 -0.534542 16 8 0 2.181515 0.009043 -0.534997 17 6 0 2.836572 -1.155068 0.037010 18 1 0 3.882020 -1.155031 -0.295843 19 1 0 2.670603 -1.154838 1.122247 20 6 0 -0.168050 -0.451053 1.161546 21 6 0 -0.167713 -1.858985 1.161731 22 1 0 0.293726 0.094565 1.979168 23 1 0 0.294252 -2.404204 1.979498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713394 0.000000 3 C 2.142456 2.895513 0.000000 4 H 2.359144 3.638499 1.073212 0.000000 5 C 2.895991 2.141615 1.399378 2.260705 0.000000 6 H 3.639277 2.359156 2.260588 2.828899 1.073248 7 H 3.791344 1.089233 3.637644 4.424246 2.535913 8 H 1.089215 3.791272 2.536699 2.414079 3.638093 9 C 2.542813 1.510110 3.101378 3.414343 2.731131 10 H 3.314269 2.169047 3.293768 3.459758 2.758627 11 H 3.271274 2.129022 4.182353 4.470795 3.782703 12 C 1.510083 2.542833 2.731316 2.700678 3.101266 13 H 2.168975 3.313870 2.758182 2.328212 3.293122 14 H 2.129040 3.271737 3.782996 3.681663 4.182333 15 O 3.761710 2.797910 2.291418 3.293319 1.411493 16 O 2.798486 3.761089 1.411403 2.063565 2.291452 17 C 3.656337 3.655738 2.304710 3.241465 2.304763 18 H 4.652610 4.652003 3.063651 3.844582 3.063761 19 H 3.677880 3.677423 2.951592 3.922168 2.951601 20 C 1.388346 2.397460 2.701142 3.340242 3.043964 21 C 2.397472 1.388392 3.043883 3.890912 2.700798 22 H 2.157546 3.381596 3.360008 3.983473 3.845212 23 H 3.381611 2.157589 3.845061 4.789088 3.359622 6 7 8 9 10 6 H 0.000000 7 H 2.414040 0.000000 8 H 4.424859 4.860188 0.000000 9 C 2.701220 2.209873 3.518599 0.000000 10 H 2.329241 2.499867 4.182915 1.105694 0.000000 11 H 3.682284 2.594484 4.216780 1.111286 1.762860 12 C 3.414670 3.518614 2.209851 1.542554 2.189032 13 H 3.459398 4.182524 2.499848 2.189026 2.313873 14 H 4.471141 4.217156 2.594449 2.177742 2.892752 15 O 2.063523 2.910798 4.449084 3.864485 4.007326 16 O 3.293147 4.448498 2.911456 4.304162 4.631063 17 C 3.241330 4.052505 4.053137 4.639535 4.964775 18 H 3.844323 4.930403 4.931060 5.613065 5.814731 19 H 3.922204 4.105438 4.105919 4.816624 5.346898 20 C 3.891433 3.387434 2.152170 2.911458 3.852955 21 C 3.340574 2.152182 3.387425 2.510955 3.403984 22 H 4.789592 4.284545 2.492558 3.993448 4.936704 23 H 3.983712 2.492554 4.284545 3.477525 4.311424 11 12 13 14 15 11 H 0.000000 12 C 2.177741 0.000000 13 H 2.893173 1.105706 0.000000 14 H 2.273896 1.111280 1.762887 0.000000 15 O 4.804186 4.304248 4.630562 5.327085 0.000000 16 O 5.326780 3.864500 4.006788 4.804431 2.328528 17 C 5.599074 4.639609 4.964272 5.599446 1.453044 18 H 6.605089 5.613121 5.814176 6.605405 2.074576 19 H 5.643625 4.816716 5.346475 5.644128 2.083347 20 C 3.476280 2.511033 3.403850 2.981090 3.448085 21 C 2.980552 2.911567 3.852738 3.476930 2.934170 22 H 4.495850 3.477632 4.311342 3.812632 3.963709 23 H 3.812029 3.993550 4.936463 4.496549 3.144870 16 17 18 19 20 16 O 0.000000 17 C 1.453082 0.000000 18 H 2.074604 1.097157 0.000000 19 H 2.083335 1.097855 1.865077 0.000000 20 C 2.934349 3.284505 4.361495 2.924860 0.000000 21 C 3.447794 3.284239 4.361240 2.924623 1.407932 22 H 3.145169 3.435058 4.428659 2.818664 1.086021 23 H 3.963358 3.434675 4.428283 2.818304 2.167387 21 22 23 21 C 0.000000 22 H 2.167369 0.000000 23 H 1.086010 2.498769 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 0.991036 -1.356754 0.290918 2 6 0 0.990262 1.356640 0.291140 3 6 0 -0.622486 -0.699517 -0.955960 4 1 0 -0.294531 -1.414195 -1.686347 5 6 0 -0.622452 0.699861 -0.955579 6 1 0 -0.295216 1.414704 -1.686179 7 1 0 0.835821 2.430048 0.189300 8 1 0 0.836846 -2.430140 0.188652 9 6 0 2.080947 0.771585 -0.574048 10 1 0 2.018475 1.157543 -1.608308 11 1 0 3.054399 1.137247 -0.182081 12 6 0 2.081116 -0.770969 -0.574491 13 1 0 2.018062 -1.156330 -1.608951 14 1 0 3.054880 -1.136649 -0.183331 15 8 0 -1.749317 1.164196 -0.243624 16 8 0 -1.749087 -1.164332 -0.244079 17 6 0 -2.404144 -0.000221 0.327928 18 1 0 -3.449592 -0.000258 -0.004925 19 1 0 -2.238175 -0.000451 1.413165 20 6 0 0.600478 -0.704236 1.452464 21 6 0 0.600141 0.703696 1.452649 22 1 0 0.138702 -1.249854 2.270086 23 1 0 0.138176 1.248915 2.270416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533622 1.0814183 0.9942658 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.872786539194 -2.563893550032 0.549755370172 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.872786539194 -2.563893550032 0.549755370172 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.872786539194 -2.563893550032 0.549755370172 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.872786539194 -2.563893550032 0.549755370172 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.871323930166 2.563678000594 0.550174889374 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.871323930166 2.563678000594 0.550174889374 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.871323930166 2.563678000594 0.550174889374 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.871323930166 2.563678000594 0.550174889374 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.176328140746 -1.321895592442 -1.806502570948 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.176328140746 -1.321895592442 -1.806502570948 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.176328140746 -1.321895592442 -1.806502570948 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.176328140746 -1.321895592442 -1.806502570948 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.556583017107 -2.672441290354 -3.186733971968 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.556583017107 -2.672441290354 -3.186733971968 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -1.176263869944 1.322545583943 -1.805782585291 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 -1.176263869944 1.322545583943 -1.805782585291 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 -1.176263869944 1.322545583943 -1.805782585291 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -1.176263869944 1.322545583943 -1.805782585291 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.557877438849 2.673403077250 -3.186416497978 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.557877438849 2.673403077250 -3.186416497978 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.579472751905 4.592125151662 0.357725180001 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.579472751905 4.592125151662 0.357725180001 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.581409651336 -4.592299122689 0.356500637467 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.581409651336 -4.592299122689 0.356500637467 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.932419869004 1.458084262242 -1.084793484085 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.932419869004 1.458084262242 -1.084793484085 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.932419869004 1.458084262242 -1.084793484085 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.932419869004 1.458084262242 -1.084793484085 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.814364903577 2.187439181937 -3.039261634284 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.814364903577 2.187439181937 -3.039261634284 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.771977557769 2.149085285454 -0.344083200957 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.771977557769 2.149085285454 -0.344083200957 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.932739210549 -1.456920342947 -1.085630632762 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.932739210549 -1.456920342947 -1.085630632762 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.932739210549 -1.456920342947 -1.085630632762 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.932739210549 -1.456920342947 -1.085630632762 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.813584413427 -2.185147094336 -3.040476728187 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.813584413427 -2.185147094336 -3.040476728187 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.772886483356 -2.147955409217 -0.346445358623 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.772886483356 -2.147955409217 -0.346445358623 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 -3.305730102005 2.200011584053 -0.460382616353 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 42 SP 3 bf 108 - 111 -3.305730102005 2.200011584053 -0.460382616353 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 43 SP 1 bf 112 - 115 -3.305730102005 2.200011584053 -0.460382616353 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 -3.305730102005 2.200011584053 -0.460382616353 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.305295498462 -2.200268628706 -0.461242441743 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 46 SP 3 bf 123 - 126 -3.305295498462 -2.200268628706 -0.461242441743 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 47 SP 1 bf 127 - 130 -3.305295498462 -2.200268628706 -0.461242441743 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.305295498462 -2.200268628706 -0.461242441743 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.543173813160 -0.000417641012 0.619694134350 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.543173813160 -0.000417641012 0.619694134350 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.543173813160 -0.000417641012 0.619694134350 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.543173813160 -0.000417641012 0.619694134350 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.518784219333 -0.000487545853 -0.009306878159 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.518784219333 -0.000487545853 -0.009306878159 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -4.229537856614 -0.000852280408 2.670494853625 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -4.229537856614 -0.000852280408 2.670494853625 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 1.134738889565 -1.330813227640 2.744759200921 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 1.134738889565 -1.330813227640 2.744759200921 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 1.134738889565 -1.330813227640 2.744759200921 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 1.134738889565 -1.330813227640 2.744759200921 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 1.134102072094 1.329792666090 2.745108800256 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 1.134102072094 1.329792666090 2.745108800256 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 1.134102072094 1.329792666090 2.745108800256 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 1.134102072094 1.329792666090 2.745108800256 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.262108706983 -2.361881814176 4.289840861143 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.262108706983 -2.361881814176 4.289840861143 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.261114746952 2.360107265176 4.290464470767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.261114746952 2.360107265176 4.290464470767 0.1612777588D+00 0.1000000000D+01 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 658.6018675377 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485108183 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0095 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 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= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-01 1.76D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.92D-02 3.42D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.96D-07 8.66D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.36D-09 5.01D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 388 with 72 vectors. 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 -- -19.16393 -19.16390 -10.28647 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18684 -10.18667 -10.16896 Alpha occ. eigenvalues -- -10.16846 -1.08231 -0.99340 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60827 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44313 -0.42538 -0.41045 -0.39913 Alpha occ. eigenvalues -- -0.39270 -0.38371 -0.36042 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33183 -0.32312 -0.31942 -0.27335 -0.19883 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00591 0.01913 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11330 0.12969 0.13653 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16579 0.17116 0.17746 0.18603 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20493 0.24266 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36083 0.43475 Alpha virt. eigenvalues -- 0.46752 0.47750 0.49763 0.50622 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53750 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58338 0.60444 0.64151 0.65226 0.65948 Alpha virt. eigenvalues -- 0.68822 0.70221 0.72658 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77586 0.80105 0.81627 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84880 0.86326 0.86488 0.88048 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89327 0.90782 0.93821 Alpha virt. eigenvalues -- 0.94482 0.95440 0.96257 0.98251 1.02984 Alpha virt. eigenvalues -- 1.06449 1.08622 1.12205 1.14496 1.14723 Alpha virt. eigenvalues -- 1.19657 1.22465 1.23172 1.24552 1.29750 Alpha virt. eigenvalues -- 1.34489 1.37462 1.43126 1.44008 1.46357 Alpha virt. eigenvalues -- 1.47629 1.48041 1.54390 1.58073 1.63308 Alpha virt. eigenvalues -- 1.65283 1.65743 1.71052 1.72669 1.75634 Alpha virt. eigenvalues -- 1.76379 1.78707 1.85421 1.86720 1.89053 Alpha virt. eigenvalues -- 1.90422 1.93703 1.97105 1.98521 1.99431 Alpha virt. eigenvalues -- 2.01697 2.02783 2.02907 2.07051 2.09492 Alpha virt. eigenvalues -- 2.12024 2.15215 2.17239 2.19877 2.24155 Alpha virt. eigenvalues -- 2.24882 2.28814 2.29742 2.31929 2.32808 Alpha virt. eigenvalues -- 2.36716 2.40700 2.41057 2.44791 2.45851 Alpha virt. eigenvalues -- 2.46219 2.51499 2.54838 2.59470 2.63291 Alpha virt. eigenvalues -- 2.65855 2.68552 2.69543 2.70087 2.73520 Alpha virt. eigenvalues -- 2.75553 2.83976 2.85341 2.86958 2.93932 Alpha virt. eigenvalues -- 3.12536 3.13301 4.01603 4.11850 4.15136 Alpha virt. eigenvalues -- 4.24721 4.28715 4.38995 4.42129 4.46472 Alpha virt. eigenvalues -- 4.52189 4.64570 4.89259 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16393 -19.16390 -10.28647 -10.24268 -10.24215 1 1 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 2 2S -0.00010 0.00001 0.00017 -0.00048 -0.00101 3 2PX -0.00007 -0.00001 -0.00002 0.00004 -0.00003 4 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 5 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 6 3S 0.00091 -0.00025 -0.00123 0.00200 0.00438 7 3PX 0.00024 0.00009 0.00029 -0.00110 -0.00154 8 3PY 0.00034 -0.00014 -0.00060 0.00031 0.00116 9 3PZ -0.00032 -0.00010 -0.00042 -0.00013 0.00011 10 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 11 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 12 4ZZ 0.00002 0.00001 0.00005 -0.00011 -0.00018 13 4XY 0.00002 0.00001 0.00003 -0.00010 -0.00017 14 4XZ -0.00001 0.00001 0.00003 0.00010 0.00014 15 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 16 2 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 17 2S 0.00003 -0.00010 0.00017 -0.00048 0.00101 18 2PX 0.00000 -0.00007 -0.00002 0.00004 0.00003 19 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 20 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 21 3S -0.00036 0.00088 -0.00123 0.00201 -0.00438 22 3PX 0.00006 0.00025 0.00029 -0.00111 0.00154 23 3PY 0.00018 -0.00032 0.00060 -0.00031 0.00116 24 3PZ -0.00006 -0.00033 -0.00042 -0.00013 -0.00011 25 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 26 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 27 4ZZ 0.00001 0.00002 0.00005 -0.00011 0.00018 28 4XY -0.00001 -0.00002 -0.00004 0.00010 -0.00017 29 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 30 4YZ 0.00001 0.00002 0.00001 0.00001 -0.00004 31 3 C 1S 0.00000 -0.00001 -0.00015 0.70192 0.70261 32 2S 0.00024 0.00008 -0.00042 0.03469 0.03582 33 2PX -0.00028 0.00003 -0.00001 -0.00032 -0.00027 34 2PY -0.00015 -0.00003 -0.00014 -0.00022 0.00013 35 2PZ 0.00017 -0.00002 0.00000 0.00053 0.00063 36 3S -0.00210 0.00001 0.00097 -0.00805 -0.02101 37 3PX 0.00114 -0.00039 -0.00072 -0.00015 0.00040 38 3PY 0.00073 0.00007 0.00052 0.00078 -0.00507 39 3PZ -0.00075 0.00033 0.00075 -0.00103 -0.00366 40 4XX 0.00014 -0.00003 0.00007 -0.00633 -0.00605 41 4YY 0.00010 -0.00010 -0.00004 -0.00637 -0.00572 42 4ZZ 0.00006 -0.00003 -0.00006 -0.00633 -0.00601 43 4XY 0.00009 0.00003 -0.00004 0.00007 -0.00005 44 4XZ -0.00008 0.00001 -0.00015 -0.00017 -0.00015 45 4YZ -0.00007 -0.00003 -0.00001 0.00011 0.00003 46 4 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 47 2S 0.00008 0.00013 0.00034 0.00161 0.00052 48 5 C 1S -0.00001 0.00000 -0.00015 0.70225 -0.70228 49 2S 0.00005 0.00025 -0.00042 0.03471 -0.03581 50 2PX 0.00006 -0.00027 -0.00001 -0.00032 0.00027 51 2PY 0.00001 0.00015 0.00014 0.00022 0.00013 52 2PZ -0.00004 0.00017 0.00000 0.00053 -0.00063 53 3S 0.00027 -0.00208 0.00097 -0.00807 0.02101 54 3PX -0.00052 0.00109 -0.00072 -0.00015 -0.00040 55 3PY 0.00002 -0.00074 -0.00052 -0.00078 -0.00507 56 3PZ 0.00042 -0.00071 0.00075 -0.00104 0.00366 57 4XX -0.00005 0.00013 0.00007 -0.00634 0.00605 58 4YY -0.00011 0.00009 -0.00004 -0.00637 0.00572 59 4ZZ -0.00004 0.00005 -0.00006 -0.00633 0.00600 60 4XY -0.00001 -0.00009 0.00004 -0.00007 -0.00005 61 4XZ 0.00002 -0.00007 -0.00015 -0.00017 0.00015 62 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 63 6 H 1S 0.00006 0.00011 0.00006 -0.00022 0.00011 64 2S 0.00011 0.00010 0.00034 0.00161 -0.00052 65 7 H 1S 0.00000 0.00002 0.00001 -0.00010 0.00014 66 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 67 8 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 68 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 69 9 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 70 2S -0.00004 0.00013 -0.00005 -0.00012 0.00011 71 2PX 0.00001 -0.00001 0.00001 0.00014 -0.00013 72 2PY -0.00002 -0.00002 0.00004 0.00003 0.00001 73 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 74 3S 0.00034 -0.00095 0.00014 0.00027 0.00031 75 3PX -0.00020 0.00048 -0.00023 -0.00036 0.00039 76 3PY -0.00015 0.00003 -0.00017 0.00004 -0.00019 77 3PZ 0.00002 -0.00012 0.00008 -0.00035 0.00053 78 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 79 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 80 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 81 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 82 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 83 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00006 84 10 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 85 2S 0.00001 -0.00003 0.00006 -0.00037 0.00027 86 11 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 87 2S 0.00005 -0.00009 0.00008 0.00039 -0.00043 88 12 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 89 2S 0.00014 -0.00002 -0.00005 -0.00012 -0.00011 90 2PX -0.00001 0.00001 0.00001 0.00014 0.00013 91 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 92 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 93 3S -0.00098 0.00022 0.00014 0.00028 -0.00031 94 3PX 0.00050 -0.00014 -0.00023 -0.00037 -0.00039 95 3PY -0.00004 0.00015 0.00017 -0.00004 -0.00019 96 3PZ -0.00012 0.00000 0.00008 -0.00035 -0.00053 97 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 98 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00005 99 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 100 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 101 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 102 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 103 13 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 104 2S -0.00003 0.00001 0.00006 -0.00037 -0.00027 105 14 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 106 2S -0.00009 0.00004 0.00008 0.00039 0.00043 107 15 O 1S -0.06088 0.99085 -0.00008 -0.00004 0.00015 108 2S -0.00152 0.02568 -0.00008 0.00002 0.00046 109 2PX -0.00002 0.00024 0.00008 -0.00008 0.00005 110 2PY 0.00007 -0.00085 0.00000 -0.00003 -0.00004 111 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 112 3S -0.00095 0.01299 0.00171 0.00047 -0.00429 113 3PX -0.00012 0.00037 -0.00059 0.00046 -0.00080 114 3PY -0.00008 -0.00039 0.00011 0.00059 0.00050 115 3PZ 0.00002 -0.00015 0.00043 -0.00024 0.00001 116 4XX 0.00052 -0.00817 -0.00019 -0.00020 0.00042 117 4YY 0.00047 -0.00825 -0.00051 -0.00005 0.00042 118 4ZZ 0.00053 -0.00817 -0.00007 -0.00008 0.00036 119 4XY 0.00001 -0.00001 -0.00017 0.00008 -0.00015 120 4XZ 0.00002 0.00004 0.00017 0.00028 -0.00034 121 4YZ 0.00000 0.00001 0.00018 -0.00005 0.00012 122 16 O 1S 0.99085 0.06089 -0.00008 -0.00004 -0.00015 123 2S 0.02568 0.00164 -0.00008 0.00002 -0.00046 124 2PX 0.00024 0.00001 0.00008 -0.00008 -0.00005 125 2PY 0.00086 0.00004 0.00000 0.00003 -0.00004 126 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 127 3S 0.01300 0.00065 0.00171 0.00046 0.00429 128 3PX 0.00038 -0.00008 -0.00059 0.00045 0.00080 129 3PY 0.00038 0.00013 -0.00011 -0.00060 0.00050 130 3PZ -0.00015 0.00000 0.00043 -0.00024 -0.00001 131 4XX -0.00818 -0.00048 -0.00019 -0.00020 -0.00042 132 4YY -0.00825 -0.00054 -0.00051 -0.00005 -0.00042 133 4ZZ -0.00817 -0.00048 -0.00007 -0.00008 -0.00036 134 4XY 0.00001 -0.00001 0.00017 -0.00008 -0.00015 135 4XZ 0.00003 0.00003 0.00017 0.00028 0.00034 136 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 137 17 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 138 2S 0.00018 0.00020 0.04856 -0.00063 0.00000 139 2PX 0.00012 0.00014 0.00075 0.00005 0.00000 140 2PY -0.00030 0.00027 0.00000 0.00000 0.00012 141 2PZ -0.00012 -0.00014 -0.00055 -0.00008 0.00000 142 3S -0.00181 -0.00205 -0.01419 0.00283 0.00000 143 3PX -0.00038 -0.00043 -0.00099 0.00136 0.00000 144 3PY 0.00081 -0.00072 0.00000 0.00000 0.00018 145 3PZ 0.00039 0.00044 0.00022 -0.00067 0.00000 146 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 147 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 148 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 149 4XY -0.00013 0.00011 0.00000 0.00000 0.00000 150 4XZ -0.00007 -0.00008 0.00003 -0.00022 0.00000 151 4YZ 0.00013 -0.00011 0.00000 0.00000 0.00002 152 18 H 1S 0.00011 0.00013 -0.00019 -0.00008 0.00000 153 2S 0.00005 0.00006 0.00242 0.00011 0.00000 154 19 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 155 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 156 20 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 157 2S 0.00006 -0.00006 -0.00013 -0.00024 -0.00048 158 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 159 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 160 2PZ -0.00003 0.00000 -0.00001 0.00016 0.00016 161 3S -0.00066 0.00064 0.00131 -0.00004 0.00143 162 3PX 0.00005 -0.00004 -0.00006 -0.00006 -0.00032 163 3PY -0.00022 0.00018 -0.00025 0.00031 0.00161 164 3PZ 0.00024 -0.00018 -0.00036 -0.00015 0.00004 165 4XX 0.00007 -0.00003 -0.00011 -0.00013 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0.89948 124 2PX 0.91387 125 2PY 0.95086 126 2PZ 1.03256 127 3S 1.02313 128 3PX 0.50558 129 3PY 0.56738 130 3PZ 0.59991 131 4XX 0.00219 132 4YY -0.00149 133 4ZZ -0.00786 134 4XY 0.00778 135 4XZ 0.00380 136 4YZ 0.00596 137 17 C 1S 1.99201 138 2S 0.71441 139 2PX 0.70975 140 2PY 0.51692 141 2PZ 0.73157 142 3S 0.46943 143 3PX 0.23149 144 3PY 0.10867 145 3PZ 0.24873 146 4XX 0.01212 147 4YY 0.00097 148 4ZZ 0.01387 149 4XY 0.01754 150 4XZ 0.00776 151 4YZ 0.01663 152 18 H 1S 0.53920 153 2S 0.31089 154 19 H 1S 0.53879 155 2S 0.31007 156 20 C 1S 1.99202 157 2S 0.70499 158 2PX 0.62051 159 2PY 0.74796 160 2PZ 0.71274 161 3S 0.50198 162 3PX 0.40152 163 3PY 0.19983 164 3PZ 0.21558 165 4XX -0.01877 166 4YY 0.00146 167 4ZZ 0.00194 168 4XY 0.00682 169 4XZ 0.00540 170 4YZ 0.01181 171 21 C 1S 1.99202 172 2S 0.70497 173 2PX 0.62056 174 2PY 0.74794 175 2PZ 0.71273 176 3S 0.50201 177 3PX 0.40157 178 3PY 0.19983 179 3PZ 0.21554 180 4XX -0.01877 181 4YY 0.00145 182 4ZZ 0.00194 183 4XY 0.00681 184 4XZ 0.00540 185 4YZ 0.01181 186 22 H 1S 0.53330 187 2S 0.34519 188 23 H 1S 0.53330 189 2S 0.34519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034214 -0.023550 0.159024 -0.034846 -0.012633 0.002269 2 C -0.023550 5.034297 -0.012651 0.002270 0.159129 -0.034873 3 C 0.159024 -0.012651 4.931953 0.367982 0.471531 -0.040667 4 H -0.034846 0.002270 0.367982 0.562639 -0.040678 -0.001618 5 C -0.012633 0.159129 0.471531 -0.040678 4.932067 0.367983 6 H 0.002269 -0.034873 -0.040667 -0.001618 0.367983 0.562690 7 H 0.000279 0.361976 0.001640 -0.000062 -0.014502 -0.000548 8 H 0.361981 0.000278 -0.014478 -0.000542 0.001636 -0.000062 9 C -0.038519 0.365856 -0.012992 0.000143 -0.025182 -0.002548 10 H 0.002023 -0.039163 0.000640 -0.000586 -0.006424 0.008631 11 H 0.002068 -0.033016 0.000493 0.000025 0.002911 -0.000344 12 C 0.365941 -0.038493 -0.025108 -0.002556 -0.012974 0.000140 13 H -0.039182 0.002016 -0.006442 0.008645 0.000640 -0.000587 14 H -0.033029 0.002078 0.002909 -0.000344 0.000493 0.000025 15 O -0.000164 -0.032986 -0.036296 0.002058 0.226574 -0.034808 16 O -0.032956 -0.000168 0.226594 -0.034800 -0.036300 0.002058 17 C 0.000366 0.000365 -0.053328 0.005552 -0.053348 0.005551 18 H -0.000134 -0.000134 0.004154 0.000066 0.004161 0.000066 19 H 0.001400 0.001403 0.003754 -0.000344 0.003748 -0.000345 20 C 0.528074 -0.040468 -0.021677 0.000164 -0.036055 0.001386 21 C -0.040484 0.527951 -0.036114 0.001388 -0.021746 0.000172 22 H -0.050520 0.005938 0.000658 -0.000176 0.000524 0.000013 23 H 0.005937 -0.050517 0.000523 0.000013 0.000656 -0.000176 7 8 9 10 11 12 1 C 0.000279 0.361981 -0.038519 0.002023 0.002068 0.365941 2 C 0.361976 0.000278 0.365856 -0.039163 -0.033016 -0.038493 3 C 0.001640 -0.014478 -0.012992 0.000640 0.000493 -0.025108 4 H -0.000062 -0.000542 0.000143 -0.000586 0.000025 -0.002556 5 C -0.014502 0.001636 -0.025182 -0.006424 0.002911 -0.012974 6 H -0.000548 -0.000062 -0.002548 0.008631 -0.000344 0.000140 7 H 0.607349 -0.000004 -0.051165 -0.001366 -0.000898 0.005493 8 H -0.000004 0.607350 0.005494 -0.000179 -0.000119 -0.051181 9 C -0.051165 0.005494 5.086138 0.359016 0.363284 0.334340 10 H -0.001366 -0.000179 0.359016 0.627269 -0.042676 -0.030682 11 H -0.000898 -0.000119 0.363284 -0.042676 0.608905 -0.035430 12 C 0.005493 -0.051181 0.334340 -0.030682 -0.035430 5.086011 13 H -0.000179 -0.001364 -0.030678 -0.012260 0.004906 0.359017 14 H -0.000119 -0.000898 -0.035440 0.004903 -0.011025 0.363294 15 O 0.001669 -0.000020 0.000867 0.000186 -0.000042 0.000256 16 O -0.000020 0.001668 0.000257 -0.000005 -0.000001 0.000863 17 C -0.000118 -0.000118 -0.000034 -0.000011 0.000001 -0.000033 18 H 0.000001 0.000001 0.000005 0.000000 0.000000 0.000005 19 H -0.000006 -0.000006 -0.000039 -0.000003 0.000002 -0.000039 20 C 0.006847 -0.036888 -0.029293 0.000771 0.002367 -0.024933 21 C -0.036890 0.006847 -0.024927 0.004050 -0.006290 -0.029308 22 H -0.000140 -0.007365 -0.000132 0.000015 0.000005 0.005177 23 H -0.007364 -0.000140 0.005176 -0.000175 -0.000024 -0.000131 13 14 15 16 17 18 1 C -0.039182 -0.033029 -0.000164 -0.032956 0.000366 -0.000134 2 C 0.002016 0.002078 -0.032986 -0.000168 0.000365 -0.000134 3 C -0.006442 0.002909 -0.036296 0.226594 -0.053328 0.004154 4 H 0.008645 -0.000344 0.002058 -0.034800 0.005552 0.000066 5 C 0.000640 0.000493 0.226574 -0.036300 -0.053348 0.004161 6 H -0.000587 0.000025 -0.034808 0.002058 0.005551 0.000066 7 H -0.000179 -0.000119 0.001669 -0.000020 -0.000118 0.000001 8 H -0.001364 -0.000898 -0.000020 0.001668 -0.000118 0.000001 9 C -0.030678 -0.035440 0.000867 0.000257 -0.000034 0.000005 10 H -0.012260 0.004903 0.000186 -0.000005 -0.000011 0.000000 11 H 0.004906 -0.011025 -0.000042 -0.000001 0.000001 0.000000 12 C 0.359017 0.363294 0.000256 0.000863 -0.000033 0.000005 13 H 0.627310 -0.042686 -0.000005 0.000187 -0.000011 0.000000 14 H -0.042686 0.608927 -0.000001 -0.000042 0.000001 0.000000 15 O -0.000005 -0.000001 8.234633 -0.040870 0.250661 -0.037556 16 O 0.000187 -0.000042 -0.040870 8.234564 0.250620 -0.037549 17 C -0.000011 0.000001 0.250661 0.250620 4.669230 0.355658 18 H 0.000000 0.000000 -0.037556 -0.037549 0.355658 0.620117 19 H -0.000003 0.000002 -0.044651 -0.044650 0.361535 -0.059682 20 C 0.004047 -0.006282 0.002947 0.003094 -0.000106 0.000461 21 C 0.000772 0.002362 0.003099 0.002962 -0.000101 0.000462 22 H -0.000175 -0.000024 -0.000046 0.000093 -0.000234 -0.000005 23 H 0.000015 0.000005 0.000096 -0.000046 -0.000234 -0.000005 19 20 21 22 23 1 C 0.001400 0.528074 -0.040484 -0.050520 0.005937 2 C 0.001403 -0.040468 0.527951 0.005938 -0.050517 3 C 0.003754 -0.021677 -0.036114 0.000658 0.000523 4 H -0.000344 0.000164 0.001388 -0.000176 0.000013 5 C 0.003748 -0.036055 -0.021746 0.000524 0.000656 6 H -0.000345 0.001386 0.000172 0.000013 -0.000176 7 H -0.000006 0.006847 -0.036890 -0.000140 -0.007364 8 H -0.000006 -0.036888 0.006847 -0.007365 -0.000140 9 C -0.000039 -0.029293 -0.024927 -0.000132 0.005176 10 H -0.000003 0.000771 0.004050 0.000015 -0.000175 11 H 0.000002 0.002367 -0.006290 0.000005 -0.000024 12 C -0.000039 -0.024933 -0.029308 0.005177 -0.000131 13 H -0.000003 0.004047 0.000772 -0.000175 0.000015 14 H 0.000002 -0.006282 0.002362 -0.000024 0.000005 15 O -0.044651 0.002947 0.003099 -0.000046 0.000096 16 O -0.044650 0.003094 0.002962 0.000093 -0.000046 17 C 0.361535 -0.000106 -0.000101 -0.000234 -0.000234 18 H -0.059682 0.000461 0.000462 -0.000005 -0.000005 19 H 0.626061 -0.000760 -0.000765 0.001127 0.001126 20 C -0.000760 4.882415 0.551374 0.368950 -0.050664 21 C -0.000765 0.551374 4.882731 -0.050677 0.368954 22 H 0.001127 0.368950 -0.050677 0.612726 -0.007235 23 H 0.001126 -0.050664 0.368954 -0.007235 0.612705 Mulliken charges: 1 1 C -0.157560 2 C -0.157537 3 C 0.087899 4 H 0.165607 5 C 0.087791 6 H 0.165591 7 H 0.128125 8 H 0.128109 9 C -0.269628 10 H 0.126025 11 H 0.144897 12 C -0.269669 13 H 0.126017 14 H 0.144892 15 O -0.495602 16 O -0.495553 17 C 0.208135 18 H 0.149907 19 H 0.151135 20 C -0.105768 21 C -0.105821 22 H 0.121503 23 H 0.121503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029450 2 C -0.029412 3 C 0.253505 5 C 0.253382 9 C 0.001295 12 C 0.001240 15 O -0.495602 16 O -0.495553 17 C 0.509177 20 C 0.015735 21 C 0.015682 APT charges: 1 1 C -0.482093 2 C -0.482191 3 C -0.353551 4 H 0.483066 5 C -0.353786 6 H 0.483206 7 H 0.466519 8 H 0.466522 9 C -0.945906 10 H 0.407776 11 H 0.558164 12 C -0.945824 13 H 0.407576 14 H 0.558249 15 O -0.333043 16 O -0.332925 17 C -0.524191 18 H 0.634310 19 H 0.304554 20 C -0.497389 21 C -0.497462 22 H 0.489213 23 H 0.489206 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015571 2 C -0.015671 3 C 0.129515 5 C 0.129420 9 C 0.020033 12 C 0.020002 15 O -0.333043 16 O -0.332925 17 C 0.414672 20 C -0.008176 21 C -0.008256 Electronic spatial extent (au): = 1410.9143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4376 Y= -0.0001 Z= -0.6648 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6232 YY= -66.2819 ZZ= -62.7825 XY= 0.0012 XZ= -3.8740 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0606 YY= -1.7194 ZZ= 1.7800 XY= 0.0012 XZ= -3.8740 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3765 YYY= 0.0012 ZZZ= -3.1457 XYY= 4.3882 XXY= -0.0043 XXZ= 2.2994 XZZ= -9.8013 YZZ= -0.0012 YYZ= -2.9594 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7105 YYYY= -455.1817 ZZZZ= -374.2105 XXXY= 0.0160 XXXZ= -9.5826 YYYX= -0.0045 YYYZ= -0.0023 ZZZX= -10.5959 ZZZY= -0.0025 XXYY= -266.3840 XXZZ= -239.5928 YYZZ= -133.3042 XXYZ= -0.0013 YYXZ= -2.6248 ZZXY= -0.0004 N-N= 6.586018675377D+02 E-N=-2.482272556276D+03 KE= 4.957890433993D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163927 29.027136 2 O -19.163897 29.027142 3 O -10.286466 15.889739 4 O -10.242685 15.882573 5 O -10.242149 15.893708 6 O -10.187137 15.884248 7 O -10.187121 15.886713 8 O -10.186835 15.885252 9 O -10.186671 15.891359 10 O -10.168964 15.876892 11 O -10.168456 15.886271 12 O -1.082307 2.281207 13 O -0.993397 2.765550 14 O -0.837182 1.387741 15 O -0.757762 1.701611 16 O -0.738131 1.479146 17 O -0.733935 1.508571 18 O -0.638597 1.878874 19 O -0.608265 1.658237 20 O -0.605052 1.474436 21 O -0.588938 1.404267 22 O -0.528071 1.220436 23 O -0.500987 1.094889 24 O -0.491879 1.131313 25 O -0.473673 1.379901 26 O -0.455844 1.073854 27 O -0.443130 1.579082 28 O -0.425380 1.499265 29 O -0.410447 1.463083 30 O -0.399134 1.225087 31 O -0.392705 1.412346 32 O -0.383715 1.619575 33 O -0.360424 1.477751 34 O -0.355809 1.406710 35 O -0.342292 2.176789 36 O -0.331831 1.832017 37 O -0.323120 1.598794 38 O -0.319423 1.390221 39 O -0.273354 1.543189 40 O -0.198832 1.476957 41 O -0.186862 1.722589 42 V 0.005910 1.530594 43 V 0.019127 1.559283 44 V 0.078055 0.905491 45 V 0.101103 1.301736 46 V 0.106966 1.765920 47 V 0.113303 0.959940 48 V 0.129690 1.412559 49 V 0.136529 1.020811 50 V 0.141421 1.650944 51 V 0.145595 1.326994 52 V 0.165786 1.507038 53 V 0.171157 1.265967 54 V 0.177465 2.082358 55 V 0.186029 1.325494 56 V 0.193990 1.257326 57 V 0.201053 1.189965 58 V 0.204932 1.856971 59 V 0.242658 1.294872 60 V 0.243551 1.344190 61 V 0.246194 1.480055 62 V 0.309017 1.659787 63 V 0.313271 1.479198 64 V 0.327750 1.969867 65 V 0.360826 2.360778 66 V 0.434748 1.985482 67 V 0.467521 1.773627 68 V 0.477497 1.914394 69 V 0.497631 1.773255 70 V 0.506220 2.036945 71 V 0.524945 2.185456 72 V 0.535787 2.539176 73 V 0.537499 1.838641 74 V 0.567300 1.920542 75 V 0.568545 2.043406 76 V 0.577414 1.970424 77 V 0.583376 2.334195 78 V 0.604438 2.046013 79 V 0.641510 2.022130 80 V 0.652257 2.614675 81 V 0.659484 2.489207 82 V 0.688225 2.482688 83 V 0.702210 2.264365 84 V 0.726583 2.406972 85 V 0.744901 2.523412 86 V 0.774380 2.630222 87 V 0.775856 2.354698 88 V 0.801054 2.693041 89 V 0.816273 2.476735 90 V 0.837215 2.554214 91 V 0.837926 2.585340 92 V 0.848575 2.555487 93 V 0.848804 2.769907 94 V 0.863259 2.745988 95 V 0.864884 2.527346 96 V 0.880479 2.371777 97 V 0.884231 2.798113 98 V 0.892391 2.699403 99 V 0.893265 2.452069 100 V 0.907815 2.747293 101 V 0.938211 2.571936 102 V 0.944816 2.524779 103 V 0.954403 2.755073 104 V 0.962569 2.529927 105 V 0.982510 2.441935 106 V 1.029840 2.689962 107 V 1.064492 2.450664 108 V 1.086222 2.993820 109 V 1.122047 2.876998 110 V 1.144955 2.503432 111 V 1.147226 2.554030 112 V 1.196566 2.585748 113 V 1.224650 2.451455 114 V 1.231718 2.878025 115 V 1.245525 2.477450 116 V 1.297498 2.511463 117 V 1.344890 2.607453 118 V 1.374619 3.124116 119 V 1.431256 2.578175 120 V 1.440084 2.656817 121 V 1.463568 2.576093 122 V 1.476293 2.705274 123 V 1.480409 2.654444 124 V 1.543901 2.793776 125 V 1.580729 2.915865 126 V 1.633076 2.802490 127 V 1.652835 2.866737 128 V 1.657433 2.802557 129 V 1.710524 2.860739 130 V 1.726688 2.975145 131 V 1.756345 2.871280 132 V 1.763785 3.101041 133 V 1.787066 3.000107 134 V 1.854208 3.079531 135 V 1.867202 3.244136 136 V 1.890533 3.359545 137 V 1.904218 3.244850 138 V 1.937025 3.850694 139 V 1.971047 3.351384 140 V 1.985207 3.390063 141 V 1.994311 3.626757 142 V 2.016973 3.348369 143 V 2.027834 3.710725 144 V 2.029075 3.573717 145 V 2.070510 3.515175 146 V 2.094922 3.415688 147 V 2.120244 3.509933 148 V 2.152148 3.660210 149 V 2.172394 3.668589 150 V 2.198772 3.524795 151 V 2.241554 3.550125 152 V 2.248819 3.642888 153 V 2.288138 3.666770 154 V 2.297418 3.636127 155 V 2.319285 3.622341 156 V 2.328085 3.671650 157 V 2.367157 3.733002 158 V 2.407002 3.698361 159 V 2.410567 3.830576 160 V 2.447912 3.862778 161 V 2.458513 3.838678 162 V 2.462190 3.861088 163 V 2.514987 3.921456 164 V 2.548380 4.010030 165 V 2.594704 4.321147 166 V 2.632910 4.380431 167 V 2.658545 4.255531 168 V 2.685519 4.264686 169 V 2.695431 4.394406 170 V 2.700872 4.328889 171 V 2.735197 4.248784 172 V 2.755530 4.280763 173 V 2.839758 4.447636 174 V 2.853405 4.626901 175 V 2.869579 4.634582 176 V 2.939318 4.756063 177 V 3.125355 4.954640 178 V 3.133013 4.821232 179 V 4.016032 10.859736 180 V 4.118502 10.602798 181 V 4.151360 10.153177 182 V 4.247208 10.260516 183 V 4.287148 10.374854 184 V 4.389955 10.568799 185 V 4.421288 10.507624 186 V 4.464715 10.424694 187 V 4.521894 10.546747 188 V 4.645697 10.712914 189 V 4.892593 11.636083 Total kinetic energy from orbitals= 4.957890433993D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.811 -0.008 173.593 16.424 0.014 165.682 Calling FoFJK, ICntrl= 100147 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 0.011014498 -0.001669814 -0.018221407 2 6 0.011014800 0.001660174 -0.018223345 3 6 0.004290880 0.014598106 0.020481052 4 1 0.000387750 -0.003913190 -0.011789859 5 6 0.004296121 -0.014591454 0.020469883 6 1 0.000369316 0.003918679 -0.011771694 7 1 -0.001647521 -0.000148652 0.003610763 8 1 -0.001645123 0.000159723 0.003611084 9 6 -0.014043960 -0.008927217 -0.000101921 10 1 0.000763802 -0.000223838 0.004955168 11 1 0.005672026 0.002518134 -0.003748384 12 6 -0.014034196 0.008917852 -0.000120752 13 1 0.000750395 0.000228703 0.004960286 14 1 0.005668453 -0.002517922 -0.003747411 15 8 0.003985155 0.018077799 -0.000479815 16 8 0.003988513 -0.018074949 -0.000476488 17 6 -0.022883225 -0.000009158 -0.021286764 18 1 0.000568212 0.000002481 0.007633084 19 1 0.008494694 0.000001275 -0.002827630 20 6 -0.004972673 -0.015227158 0.013679856 21 6 -0.004989884 0.015219483 0.013678297 22 1 0.001473374 0.000388922 -0.000143607 23 1 0.001478593 -0.000387978 -0.000140393 ------------------------------------------------------------------- Cartesian Forces: Max 0.022883225 RMS 0.009290793 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480708 RMS 0.003589937 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04159 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02906 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04644 0.05190 Eigenvalues --- 0.05196 0.05538 0.07206 0.07278 0.07505 Eigenvalues --- 0.07650 0.07883 0.08527 0.09269 0.09516 Eigenvalues --- 0.09587 0.10109 0.10659 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14579 0.18653 0.19121 Eigenvalues --- 0.23562 0.25505 0.25895 0.26152 0.28654 Eigenvalues --- 0.29816 0.29994 0.30414 0.31513 0.31908 Eigenvalues --- 0.32176 0.32740 0.33970 0.35270 0.35274 Eigenvalues --- 0.35974 0.36063 0.37418 0.38795 0.39132 Eigenvalues --- 0.41541 0.41726 0.43880 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 0.55198 0.55163 -0.18640 0.18640 0.14242 D59 R10 D47 D23 D48 1 -0.14235 -0.13196 0.12187 -0.12183 0.12041 RFO step: Lambda0=4.207057510D-03 Lambda=-1.19715107D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03929454 RMS(Int)= 0.00049519 Iteration 2 RMS(Cart)= 0.00048746 RMS(Int)= 0.00016039 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04866 0.00086 0.00000 0.18349 0.18361 4.23227 R2 2.05832 -0.00041 0.00000 -0.00073 -0.00073 2.05759 R3 2.85364 0.00361 0.00000 0.00565 0.00561 2.85925 R4 2.62359 0.01189 0.00000 -0.00454 -0.00468 2.61892 R5 4.04707 0.00085 0.00000 0.18372 0.18384 4.23091 R6 2.05835 -0.00042 0.00000 -0.00076 -0.00076 2.05760 R7 2.85370 0.00361 0.00000 0.00563 0.00559 2.85928 R8 2.62368 0.01188 0.00000 -0.00457 -0.00471 2.61897 R9 2.02808 0.00530 0.00000 0.00888 0.00888 2.03696 R10 2.64444 0.00244 0.00000 -0.02298 -0.02282 2.62162 R11 2.66716 -0.00894 0.00000 -0.03074 -0.03082 2.63634 R12 2.02814 0.00529 0.00000 0.00885 0.00885 2.03700 R13 2.66733 -0.00893 0.00000 -0.03078 -0.03086 2.63647 R14 2.08946 -0.00451 0.00000 -0.01017 -0.01017 2.07929 R15 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R16 2.91500 0.00338 0.00000 0.01879 0.01867 2.93367 R17 2.08948 -0.00452 0.00000 -0.01018 -0.01018 2.07930 R18 2.10002 -0.00711 0.00000 -0.01744 -0.01744 2.08258 R19 2.74586 -0.01548 0.00000 -0.04368 -0.04347 2.70238 R20 2.74593 -0.01548 0.00000 -0.04369 -0.04349 2.70244 R21 2.07333 -0.00177 0.00000 0.00231 0.00231 2.07564 R22 2.07464 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R23 2.66061 -0.01155 0.00000 0.00283 0.00254 2.66314 R24 2.05228 0.00071 0.00000 0.00191 0.00191 2.05420 R25 2.05226 0.00072 0.00000 0.00192 0.00192 2.05419 A1 1.71232 0.00001 0.00000 0.00310 0.00329 1.71562 A2 1.66205 0.00102 0.00000 -0.01260 -0.01276 1.64929 A3 1.70204 0.00253 0.00000 0.00325 0.00327 1.70531 A4 2.01602 -0.00078 0.00000 0.00430 0.00428 2.02030 A5 2.09659 -0.00076 0.00000 -0.00755 -0.00770 2.08889 A6 2.09465 0.00006 0.00000 0.00580 0.00595 2.10060 A7 1.71229 0.00002 0.00000 0.00306 0.00325 1.71554 A8 1.66247 0.00102 0.00000 -0.01266 -0.01282 1.64965 A9 1.70237 0.00253 0.00000 0.00321 0.00322 1.70559 A10 2.01599 -0.00079 0.00000 0.00429 0.00428 2.02028 A11 2.09651 -0.00077 0.00000 -0.00752 -0.00766 2.08885 A12 2.09445 0.00006 0.00000 0.00584 0.00599 2.10044 A13 1.53244 0.00227 0.00000 0.00156 0.00073 1.53317 A14 1.88241 -0.00062 0.00000 -0.00885 -0.00863 1.87377 A15 1.77888 0.00557 0.00000 0.01672 0.01663 1.79551 A16 2.29977 -0.00319 0.00000 -0.03820 -0.03828 2.26148 A17 1.94752 0.00302 0.00000 0.03829 0.03841 1.98593 A18 1.90626 -0.00305 0.00000 -0.00136 -0.00144 1.90482 A19 1.88268 -0.00060 0.00000 -0.00884 -0.00862 1.87405 A20 1.53321 0.00226 0.00000 0.00136 0.00053 1.53373 A21 1.77897 0.00557 0.00000 0.01666 0.01657 1.79554 A22 2.29947 -0.00320 0.00000 -0.03813 -0.03821 2.26126 A23 1.90613 -0.00306 0.00000 -0.00135 -0.00143 1.90470 A24 1.94730 0.00302 0.00000 0.03834 0.03847 1.98577 A25 1.93893 -0.00148 0.00000 -0.00832 -0.00825 1.93067 A26 1.87875 0.00169 0.00000 0.00316 0.00322 1.88197 A27 1.96890 -0.00151 0.00000 -0.00031 -0.00051 1.96839 A28 1.83855 -0.00054 0.00000 -0.00056 -0.00059 1.83796 A29 1.92709 0.00171 0.00000 0.00919 0.00918 1.93627 A30 1.90609 0.00023 0.00000 -0.00332 -0.00318 1.90291 A31 1.96890 -0.00151 0.00000 -0.00032 -0.00052 1.96838 A32 1.93885 -0.00148 0.00000 -0.00830 -0.00823 1.93062 A33 1.87881 0.00169 0.00000 0.00318 0.00324 1.88205 A34 1.92707 0.00171 0.00000 0.00921 0.00920 1.93627 A35 1.90610 0.00023 0.00000 -0.00333 -0.00319 1.90291 A36 1.83858 -0.00055 0.00000 -0.00061 -0.00064 1.83794 A37 1.86980 0.00119 0.00000 -0.00281 -0.00282 1.86698 A38 1.86978 0.00119 0.00000 -0.00282 -0.00282 1.86696 A39 1.85876 0.00363 0.00000 0.01214 0.01205 1.87081 A40 1.88611 0.00076 0.00000 0.01880 0.01841 1.90452 A41 1.89744 0.00171 0.00000 0.01534 0.01503 1.91247 A42 1.88610 0.00076 0.00000 0.01879 0.01840 1.90451 A43 1.89738 0.00171 0.00000 0.01534 0.01503 1.91241 A44 2.03079 -0.00764 0.00000 -0.07378 -0.07370 1.95709 A45 2.06028 -0.00029 0.00000 0.00496 0.00481 2.06509 A46 2.10989 -0.00012 0.00000 -0.00751 -0.00760 2.10230 A47 2.09694 0.00015 0.00000 -0.00215 -0.00227 2.09467 A48 2.06021 -0.00030 0.00000 0.00495 0.00480 2.06501 A49 2.10991 -0.00011 0.00000 -0.00749 -0.00757 2.10233 A50 2.09698 0.00015 0.00000 -0.00217 -0.00228 2.09470 D1 -0.82473 -0.00347 0.00000 -0.05294 -0.05298 -0.87771 D2 3.12899 -0.00079 0.00000 -0.01007 -0.01005 3.11894 D3 1.12310 0.00034 0.00000 -0.01274 -0.01259 1.11050 D4 1.21268 -0.00406 0.00000 -0.05059 -0.05065 1.16203 D5 -1.11679 -0.00138 0.00000 -0.00771 -0.00772 -1.12451 D6 -3.12268 -0.00025 0.00000 -0.01038 -0.01026 -3.13294 D7 -2.95433 -0.00331 0.00000 -0.04667 -0.04662 -3.00094 D8 0.99939 -0.00063 0.00000 -0.00379 -0.00369 0.99571 D9 -1.00650 0.00050 0.00000 -0.00646 -0.00623 -1.01273 D10 1.18901 0.00059 0.00000 0.01617 0.01597 1.20498 D11 -0.98550 0.00062 0.00000 0.01067 0.01058 -0.97492 D12 -2.99005 0.00109 0.00000 0.01397 0.01385 -2.97620 D13 2.96179 0.00097 0.00000 0.01411 0.01399 2.97578 D14 0.78727 0.00100 0.00000 0.00861 0.00861 0.79588 D15 -1.21727 0.00147 0.00000 0.01191 0.01187 -1.20540 D16 -0.58787 -0.00301 0.00000 0.01878 0.01870 -0.56917 D17 -2.76238 -0.00298 0.00000 0.01328 0.01331 -2.74907 D18 1.51626 -0.00252 0.00000 0.01657 0.01658 1.53284 D19 -1.13620 0.00078 0.00000 -0.00658 -0.00638 -1.14258 D20 1.81398 -0.00074 0.00000 -0.03446 -0.03430 1.77968 D21 -2.95050 -0.00061 0.00000 -0.01021 -0.01016 -2.96066 D22 -0.00032 -0.00214 0.00000 -0.03809 -0.03808 -0.03840 D23 0.61803 0.00355 0.00000 -0.01805 -0.01801 0.60001 D24 -2.71498 0.00203 0.00000 -0.04592 -0.04594 -2.76091 D25 -3.12893 0.00079 0.00000 0.01007 0.01006 -3.11887 D26 0.82473 0.00347 0.00000 0.05297 0.05302 0.87775 D27 -1.12303 -0.00034 0.00000 0.01274 0.01260 -1.11043 D28 1.11680 0.00138 0.00000 0.00774 0.00775 1.12454 D29 -1.21273 0.00406 0.00000 0.05064 0.05071 -1.16202 D30 3.12269 0.00025 0.00000 0.01041 0.01029 3.13298 D31 -0.99933 0.00063 0.00000 0.00381 0.00371 -0.99563 D32 2.95433 0.00331 0.00000 0.04671 0.04666 3.00099 D33 1.00656 -0.00050 0.00000 0.00648 0.00625 1.01281 D34 0.98588 -0.00062 0.00000 -0.01068 -0.01059 0.97529 D35 2.99040 -0.00108 0.00000 -0.01395 -0.01383 2.97656 D36 -1.18872 -0.00059 0.00000 -0.01614 -0.01594 -1.20466 D37 -0.78706 -0.00100 0.00000 -0.00854 -0.00854 -0.79560 D38 1.21745 -0.00147 0.00000 -0.01181 -0.01178 1.20568 D39 -2.96166 -0.00097 0.00000 -0.01401 -0.01389 -2.97555 D40 2.76336 0.00298 0.00000 -0.01337 -0.01341 2.74996 D41 -1.51531 0.00251 0.00000 -0.01663 -0.01664 -1.53195 D42 0.58876 0.00301 0.00000 -0.01883 -0.01875 0.57001 D43 1.13640 -0.00079 0.00000 0.00654 0.00634 1.14274 D44 -1.81372 0.00074 0.00000 0.03445 0.03429 -1.77943 D45 2.95083 0.00061 0.00000 0.01010 0.01005 2.96089 D46 0.00071 0.00214 0.00000 0.03801 0.03800 0.03872 D47 -0.61848 -0.00355 0.00000 0.01810 0.01807 -0.60041 D48 2.71459 -0.00202 0.00000 0.04601 0.04602 2.76060 D49 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D50 1.80779 0.00092 0.00000 -0.02772 -0.02739 1.78040 D51 -1.92022 -0.00472 0.00000 -0.01437 -0.01431 -1.93454 D52 -1.80667 -0.00093 0.00000 0.02738 0.02706 -1.77961 D53 0.00117 -0.00001 0.00000 -0.00032 -0.00031 0.00085 D54 2.55634 -0.00565 0.00000 0.01304 0.01276 2.56910 D55 1.91994 0.00472 0.00000 0.01439 0.01434 1.93428 D56 -2.55540 0.00564 0.00000 -0.01331 -0.01303 -2.56844 D57 -0.00023 0.00000 0.00000 0.00004 0.00004 -0.00019 D58 1.89215 0.00058 0.00000 0.01086 0.01094 1.90308 D59 -2.77885 0.00602 0.00000 0.02806 0.02816 -2.75069 D60 -0.09613 -0.00019 0.00000 0.01342 0.01332 -0.08281 D61 -1.89208 -0.00059 0.00000 -0.01091 -0.01099 -1.90307 D62 0.09650 0.00019 0.00000 -0.01348 -0.01338 0.08312 D63 2.77809 -0.00602 0.00000 -0.02789 -0.02798 2.75011 D64 -0.00053 0.00000 0.00000 0.00003 0.00003 -0.00049 D65 2.18042 -0.00176 0.00000 -0.00402 -0.00409 2.17633 D66 -2.08897 -0.00132 0.00000 -0.00149 -0.00153 -2.09050 D67 -2.18159 0.00176 0.00000 0.00413 0.00420 -2.17739 D68 -0.00064 0.00000 0.00000 0.00007 0.00007 -0.00057 D69 2.01316 0.00044 0.00000 0.00260 0.00263 2.01579 D70 2.08783 0.00132 0.00000 0.00156 0.00159 2.08943 D71 -2.01441 -0.00044 0.00000 -0.00250 -0.00253 -2.01694 D72 -0.00061 0.00000 0.00000 0.00003 0.00003 -0.00058 D73 -0.15243 -0.00084 0.00000 0.02006 0.02007 -0.13236 D74 -2.17527 -0.00393 0.00000 -0.01705 -0.01732 -2.19259 D75 1.88918 0.00395 0.00000 0.05220 0.05242 1.94160 D76 0.15229 0.00084 0.00000 -0.02004 -0.02004 0.13224 D77 2.17514 0.00393 0.00000 0.01707 0.01735 2.19249 D78 -1.88936 -0.00396 0.00000 -0.05218 -0.05240 -1.94175 D79 0.00013 0.00000 0.00000 -0.00003 -0.00003 0.00010 D80 2.95172 -0.00155 0.00000 -0.02834 -0.02846 2.92326 D81 -2.95152 0.00154 0.00000 0.02825 0.02838 -2.92315 D82 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00001 Item Value Threshold Converged? Maximum Force 0.015481 0.000450 NO RMS Force 0.003590 0.000300 NO Maximum Displacement 0.190704 0.001800 NO RMS Displacement 0.039250 0.001200 NO Predicted change in Energy=-4.010743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600211 0.206817 0.033816 2 6 0 -0.599488 -2.517314 0.034099 3 6 0 1.104849 -0.461774 -1.255238 4 1 0 0.751983 0.224746 -2.007616 5 6 0 1.104818 -1.849076 -1.254884 6 1 0 0.752490 -2.535787 -2.007368 7 1 0 -0.447719 -3.592255 -0.049718 8 1 0 -0.448742 1.281766 -0.050370 9 6 0 -1.665963 -1.931826 -0.865459 10 1 0 -1.568920 -2.325356 -1.888399 11 1 0 -2.644221 -2.291138 -0.507093 12 6 0 -1.666120 -0.379393 -0.865917 13 1 0 -1.568574 0.013557 -1.889039 14 1 0 -2.644659 -0.020066 -0.508334 15 8 0 2.221820 -2.306169 -0.554992 16 8 0 2.221640 -0.004244 -0.555432 17 6 0 2.874305 -1.155070 -0.012545 18 1 0 3.926052 -1.155045 -0.329198 19 1 0 2.771519 -1.154837 1.079455 20 6 0 -0.224446 -0.450399 1.194637 21 6 0 -0.224119 -1.859673 1.194842 22 1 0 0.252325 0.093608 2.006049 23 1 0 0.252884 -2.403244 2.006403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.724132 0.000000 3 C 2.239621 2.965198 0.000000 4 H 2.448712 3.676134 1.077913 0.000000 5 C 2.965563 2.238901 1.387302 2.234241 0.000000 6 H 3.676698 2.448626 2.234141 2.760533 1.077933 7 H 3.803049 1.088833 3.696438 4.454452 2.627064 8 H 1.088828 3.803008 2.627790 2.527814 3.696833 9 C 2.553099 1.513066 3.160756 3.435372 2.799236 10 H 3.323434 2.161631 3.320072 3.450192 2.788738 11 H 3.272666 2.127200 4.238139 4.485024 3.848363 12 C 1.513051 2.553124 2.799398 2.741474 3.160595 13 H 2.161584 3.323085 2.788339 2.333162 3.319424 14 H 2.127245 3.273104 3.848608 3.720881 4.238064 15 O 3.824350 2.889877 2.267104 3.267425 1.395162 16 O 2.890433 3.823850 1.395092 2.078741 2.267141 17 C 3.732177 3.731638 2.270665 3.223112 2.270712 18 H 4.740622 4.740070 3.049157 3.846508 3.049251 19 H 3.783652 3.783226 2.951087 3.938500 2.951101 20 C 1.385871 2.399926 2.787300 3.415209 3.118235 21 C 2.399960 1.385900 3.118200 3.943769 2.786995 22 H 2.151590 3.380989 3.416319 4.046771 3.890301 23 H 3.381019 2.151634 3.890173 4.823668 3.415974 6 7 8 9 10 6 H 0.000000 7 H 2.527650 0.000000 8 H 4.454942 4.874021 0.000000 9 C 2.741831 2.215079 3.531738 0.000000 10 H 2.333962 2.498574 4.200534 1.100314 0.000000 11 H 3.721333 2.593592 4.218337 1.102053 1.750842 12 C 3.435494 3.531737 2.215079 1.552433 2.200384 13 H 3.449709 4.200154 2.498616 2.200389 2.338913 14 H 4.485150 4.218698 2.593560 2.177203 2.894159 15 O 2.078714 3.005953 4.501091 3.918083 4.018464 16 O 3.267297 4.500560 3.006634 4.350303 4.640335 17 C 3.223010 4.120327 4.120952 4.684532 4.962927 18 H 3.846323 5.014775 5.015437 5.671119 5.830562 19 H 3.938525 4.192795 4.193282 4.906898 5.386807 20 C 3.944120 3.386670 2.144935 2.918320 3.850739 21 C 3.415413 2.144940 3.386687 2.515742 3.395840 22 H 4.824043 4.278063 2.476303 4.003469 4.933057 23 H 4.046915 2.476333 4.278071 3.485942 4.300525 11 12 13 14 15 11 H 0.000000 12 C 2.177201 0.000000 13 H 2.894548 1.100319 0.000000 14 H 2.271072 1.102053 1.750839 0.000000 15 O 4.866300 4.350312 4.639816 5.376901 0.000000 16 O 5.376692 3.918139 4.018027 4.866553 2.301925 17 C 5.655914 4.684589 4.962468 5.656236 1.430039 18 H 6.670145 5.671163 5.830064 6.670420 2.068931 19 H 5.756610 4.906977 5.386419 5.757062 2.073439 20 C 3.484181 2.515820 3.395731 2.990439 3.534021 21 C 2.989923 2.918445 3.850568 3.484821 3.040378 22 H 4.515847 3.486022 4.300441 3.837650 4.024521 23 H 3.837114 4.003594 4.932859 4.516546 3.232163 16 17 18 19 20 16 O 0.000000 17 C 1.430070 0.000000 18 H 2.068948 1.098380 0.000000 19 H 2.073424 1.096827 1.821331 0.000000 20 C 3.040581 3.399428 4.477190 3.079822 0.000000 21 C 3.533810 3.399188 4.476954 3.079603 1.409274 22 H 3.232485 3.536764 4.528662 2.960326 1.087034 23 H 4.024202 3.536373 4.528266 2.959945 2.168043 21 22 23 21 C 0.000000 22 H 2.168031 0.000000 23 H 1.087029 2.496852 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042656 -1.362107 0.294406 2 6 0 1.041995 1.362024 0.294540 3 6 0 -0.698730 -0.693559 -0.945158 4 1 0 -0.367644 -1.380133 -1.707323 5 6 0 -0.698662 0.693743 -0.944891 6 1 0 -0.368090 1.380400 -1.707232 7 1 0 0.887901 2.436963 0.215052 8 1 0 0.888809 -2.437058 0.214675 9 6 0 2.082167 0.776458 -0.635257 10 1 0 1.955776 1.169927 -1.655011 11 1 0 3.070327 1.135771 -0.305175 12 6 0 2.082281 -0.775975 -0.635623 13 1 0 1.955366 -1.168986 -1.655494 14 1 0 3.070685 -1.135301 -0.306286 15 8 0 -1.795081 1.150903 -0.213218 16 8 0 -1.794958 -1.151022 -0.213520 17 6 0 -2.431730 -0.000148 0.347827 18 1 0 -3.492142 -0.000171 0.061530 19 1 0 -2.297606 -0.000316 1.436423 20 6 0 0.700418 -0.704812 1.465505 21 6 0 0.700125 0.704463 1.465632 22 1 0 0.247151 -1.248758 2.290317 23 1 0 0.246652 1.248094 2.290531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376687 1.0404350 0.9659555 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 653.9155577992 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= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_631Gd_TSopt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000032 -0.013857 0.000010 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489120337 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 0.004615560 -0.000735294 -0.006792020 2 6 0.004611478 0.000729324 -0.006788908 3 6 0.000428891 0.006631780 0.006958047 4 1 0.000175127 -0.002435894 -0.004646985 5 6 0.000445155 -0.006626903 0.006947719 6 1 0.000160191 0.002437200 -0.004637537 7 1 -0.000903497 -0.000170046 0.001926398 8 1 -0.000903977 0.000173282 0.001927126 9 6 -0.004721539 -0.002883112 0.000217298 10 1 0.000432312 -0.000036290 0.001384454 11 1 0.001480324 0.000608379 -0.001111015 12 6 -0.004717148 0.002879739 0.000212997 13 1 0.000426329 0.000038079 0.001385756 14 1 0.001479684 -0.000608223 -0.001110221 15 8 0.001787496 0.004432375 -0.000191000 16 8 0.001788141 -0.004432310 -0.000190755 17 6 -0.005967367 -0.000002447 -0.006586191 18 1 0.000467639 0.000000769 0.002492497 19 1 0.002964529 0.000000227 -0.000671653 20 6 -0.002929278 -0.004699756 0.004929973 21 6 -0.002934224 0.004698531 0.004929633 22 1 0.000905874 0.000057279 -0.000292984 23 1 0.000908302 -0.000056689 -0.000292628 ------------------------------------------------------------------- Cartesian Forces: Max 0.006958047 RMS 0.003208259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003883144 RMS 0.001174802 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04018 0.00021 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02884 0.03274 0.03486 Eigenvalues --- 0.03607 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05489 0.07205 0.07277 0.07504 Eigenvalues --- 0.07637 0.07910 0.08526 0.09237 0.09515 Eigenvalues --- 0.09552 0.10090 0.10657 0.10977 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19100 Eigenvalues --- 0.23560 0.25518 0.25894 0.26145 0.28659 Eigenvalues --- 0.29815 0.29992 0.30415 0.31513 0.31909 Eigenvalues --- 0.32137 0.32741 0.33971 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.37513 0.38795 0.39130 Eigenvalues --- 0.41538 0.41743 0.43860 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D63 1 -0.55912 -0.55881 -0.17966 0.17964 -0.14580 D59 R10 D47 D23 D48 1 0.14576 0.12719 -0.11965 0.11961 -0.11607 RFO step: Lambda0=5.892521346D-04 Lambda=-2.37087415D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504269 RMS(Int)= 0.00048754 Iteration 2 RMS(Cart)= 0.00053664 RMS(Int)= 0.00009790 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23227 0.00086 0.00000 0.11005 0.11008 4.34235 R2 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R3 2.85925 0.00122 0.00000 0.00299 0.00299 2.86224 R4 2.61892 0.00388 0.00000 -0.00447 -0.00452 2.61440 R5 4.23091 0.00086 0.00000 0.11129 0.11133 4.34224 R6 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R7 2.85928 0.00122 0.00000 0.00295 0.00295 2.86223 R8 2.61897 0.00388 0.00000 -0.00455 -0.00460 2.61437 R9 2.03696 0.00163 0.00000 0.00462 0.00462 2.04158 R10 2.62162 0.00189 0.00000 -0.00998 -0.00991 2.61171 R11 2.63634 -0.00147 0.00000 -0.01131 -0.01133 2.62502 R12 2.03700 0.00163 0.00000 0.00458 0.00458 2.04158 R13 2.63647 -0.00146 0.00000 -0.01145 -0.01147 2.62501 R14 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R15 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07630 R16 2.93367 0.00109 0.00000 0.01025 0.01023 2.94390 R17 2.07930 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R18 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R19 2.70238 -0.00359 0.00000 -0.01186 -0.01182 2.69056 R20 2.70244 -0.00359 0.00000 -0.01193 -0.01188 2.69056 R21 2.07564 -0.00027 0.00000 0.00265 0.00265 2.07829 R22 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R23 2.66314 -0.00349 0.00000 0.00359 0.00348 2.66663 R24 2.05420 0.00021 0.00000 0.00080 0.00080 2.05499 R25 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 A1 1.71562 0.00006 0.00000 0.01323 0.01332 1.72893 A2 1.64929 0.00032 0.00000 -0.00897 -0.00905 1.64023 A3 1.70531 0.00113 0.00000 0.00256 0.00259 1.70790 A4 2.02030 -0.00020 0.00000 0.00406 0.00409 2.02440 A5 2.08889 -0.00032 0.00000 -0.00972 -0.00982 2.07907 A6 2.10060 -0.00011 0.00000 0.00303 0.00309 2.10369 A7 1.71554 0.00007 0.00000 0.01319 0.01327 1.72881 A8 1.64965 0.00032 0.00000 -0.00922 -0.00930 1.64035 A9 1.70559 0.00112 0.00000 0.00232 0.00235 1.70794 A10 2.02028 -0.00020 0.00000 0.00410 0.00414 2.02441 A11 2.08885 -0.00032 0.00000 -0.00966 -0.00976 2.07909 A12 2.10044 -0.00011 0.00000 0.00314 0.00320 2.10364 A13 1.53317 0.00095 0.00000 0.01067 0.01032 1.54350 A14 1.87377 -0.00034 0.00000 -0.00507 -0.00500 1.86878 A15 1.79551 0.00236 0.00000 0.01207 0.01207 1.80758 A16 2.26148 -0.00151 0.00000 -0.03807 -0.03803 2.22345 A17 1.98593 0.00117 0.00000 0.02792 0.02785 2.01377 A18 1.90482 -0.00104 0.00000 0.00222 0.00208 1.90690 A19 1.87405 -0.00033 0.00000 -0.00536 -0.00529 1.86876 A20 1.53373 0.00095 0.00000 0.01015 0.00978 1.54352 A21 1.79554 0.00235 0.00000 0.01196 0.01196 1.80750 A22 2.26126 -0.00151 0.00000 -0.03782 -0.03778 2.22347 A23 1.90470 -0.00104 0.00000 0.00234 0.00221 1.90692 A24 1.98577 0.00117 0.00000 0.02806 0.02800 2.01377 A25 1.93067 -0.00058 0.00000 -0.00578 -0.00575 1.92492 A26 1.88197 0.00060 0.00000 0.00300 0.00302 1.88499 A27 1.96839 -0.00044 0.00000 0.00027 0.00018 1.96857 A28 1.83796 -0.00013 0.00000 0.00029 0.00028 1.83823 A29 1.93627 0.00054 0.00000 0.00180 0.00180 1.93807 A30 1.90291 0.00005 0.00000 0.00059 0.00062 1.90354 A31 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A32 1.93062 -0.00058 0.00000 -0.00577 -0.00574 1.92489 A33 1.88205 0.00060 0.00000 0.00297 0.00300 1.88505 A34 1.93627 0.00055 0.00000 0.00180 0.00180 1.93807 A35 1.90291 0.00005 0.00000 0.00060 0.00063 1.90355 A36 1.83794 -0.00014 0.00000 0.00028 0.00027 1.83822 A37 1.86698 0.00056 0.00000 -0.00233 -0.00278 1.86420 A38 1.86696 0.00056 0.00000 -0.00231 -0.00276 1.86420 A39 1.87081 0.00096 0.00000 0.00814 0.00775 1.87855 A40 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A41 1.91247 0.00062 0.00000 0.00440 0.00444 1.91691 A42 1.90451 0.00032 0.00000 0.00998 0.00992 1.91443 A43 1.91241 0.00062 0.00000 0.00446 0.00450 1.91691 A44 1.95709 -0.00267 0.00000 -0.03498 -0.03497 1.92212 A45 2.06509 -0.00011 0.00000 0.00314 0.00308 2.06817 A46 2.10230 -0.00008 0.00000 -0.00571 -0.00588 2.09642 A47 2.09467 0.00005 0.00000 -0.00331 -0.00350 2.09117 A48 2.06501 -0.00011 0.00000 0.00321 0.00315 2.06816 A49 2.10233 -0.00008 0.00000 -0.00573 -0.00589 2.09644 A50 2.09470 0.00005 0.00000 -0.00334 -0.00353 2.09117 D1 -0.87771 -0.00164 0.00000 -0.04672 -0.04673 -0.92444 D2 3.11894 -0.00031 0.00000 -0.00889 -0.00887 3.11007 D3 1.11050 -0.00007 0.00000 -0.01481 -0.01465 1.09585 D4 1.16203 -0.00176 0.00000 -0.04224 -0.04229 1.11974 D5 -1.12451 -0.00043 0.00000 -0.00442 -0.00443 -1.12893 D6 -3.13294 -0.00019 0.00000 -0.01034 -0.01021 3.14004 D7 -3.00094 -0.00161 0.00000 -0.04055 -0.04054 -3.04149 D8 0.99571 -0.00028 0.00000 -0.00272 -0.00269 0.99302 D9 -1.01273 -0.00004 0.00000 -0.00864 -0.00847 -1.02120 D10 1.20498 0.00033 0.00000 0.01010 0.01004 1.21502 D11 -0.97492 0.00039 0.00000 0.01199 0.01196 -0.96296 D12 -2.97620 0.00052 0.00000 0.01302 0.01298 -2.96321 D13 2.97578 0.00053 0.00000 0.02114 0.02113 2.99691 D14 0.79588 0.00059 0.00000 0.02303 0.02305 0.81892 D15 -1.20540 0.00072 0.00000 0.02406 0.02407 -1.18133 D16 -0.56917 -0.00117 0.00000 0.01199 0.01196 -0.55721 D17 -2.74907 -0.00111 0.00000 0.01388 0.01388 -2.73519 D18 1.53284 -0.00098 0.00000 0.01491 0.01490 1.54774 D19 -1.14258 0.00029 0.00000 -0.00345 -0.00337 -1.14595 D20 1.77968 -0.00043 0.00000 -0.03393 -0.03386 1.74582 D21 -2.96066 -0.00040 0.00000 -0.01797 -0.01790 -2.97856 D22 -0.03840 -0.00112 0.00000 -0.04845 -0.04840 -0.08680 D23 0.60001 0.00134 0.00000 -0.01176 -0.01175 0.58826 D24 -2.76091 0.00062 0.00000 -0.04224 -0.04225 -2.80316 D25 -3.11887 0.00031 0.00000 0.00894 0.00893 -3.10994 D26 0.87775 0.00164 0.00000 0.04678 0.04679 0.92454 D27 -1.11043 0.00007 0.00000 0.01484 0.01468 -1.09575 D28 1.12454 0.00043 0.00000 0.00448 0.00449 1.12904 D29 -1.16202 0.00176 0.00000 0.04231 0.04235 -1.11967 D30 3.13298 0.00020 0.00000 0.01038 0.01025 -3.13996 D31 -0.99563 0.00027 0.00000 0.00277 0.00273 -0.99289 D32 3.00099 0.00161 0.00000 0.04060 0.04060 3.04159 D33 1.01281 0.00004 0.00000 0.00867 0.00849 1.02130 D34 0.97529 -0.00039 0.00000 -0.01201 -0.01198 0.96330 D35 2.97656 -0.00051 0.00000 -0.01303 -0.01300 2.96357 D36 -1.20466 -0.00033 0.00000 -0.01011 -0.01005 -1.21471 D37 -0.79560 -0.00059 0.00000 -0.02289 -0.02291 -0.81851 D38 1.20568 -0.00072 0.00000 -0.02391 -0.02392 1.18176 D39 -2.97555 -0.00053 0.00000 -0.02098 -0.02097 -2.99652 D40 2.74996 0.00111 0.00000 -0.01431 -0.01431 2.73565 D41 -1.53195 0.00098 0.00000 -0.01533 -0.01532 -1.54728 D42 0.57001 0.00117 0.00000 -0.01240 -0.01238 0.55763 D43 1.14274 -0.00029 0.00000 0.00340 0.00331 1.14605 D44 -1.77943 0.00043 0.00000 0.03377 0.03371 -1.74572 D45 2.96089 0.00040 0.00000 0.01773 0.01766 2.97855 D46 0.03872 0.00112 0.00000 0.04811 0.04806 0.08678 D47 -0.60041 -0.00134 0.00000 0.01211 0.01210 -0.58830 D48 2.76060 -0.00062 0.00000 0.04249 0.04250 2.80311 D49 -0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00009 D50 1.78040 0.00026 0.00000 -0.00956 -0.00951 1.77090 D51 -1.93454 -0.00207 0.00000 -0.01232 -0.01228 -1.94682 D52 -1.77961 -0.00027 0.00000 0.00862 0.00857 -1.77104 D53 0.00085 0.00000 0.00000 -0.00093 -0.00092 -0.00006 D54 2.56910 -0.00234 0.00000 -0.00369 -0.00369 2.56541 D55 1.93428 0.00207 0.00000 0.01249 0.01246 1.94674 D56 -2.56844 0.00234 0.00000 0.00295 0.00297 -2.56547 D57 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00001 D58 1.90308 0.00032 0.00000 0.03270 0.03267 1.93576 D59 -2.75069 0.00276 0.00000 0.05728 0.05756 -2.69313 D60 -0.08281 -0.00001 0.00000 0.03176 0.03165 -0.05116 D61 -1.90307 -0.00032 0.00000 -0.03268 -0.03265 -1.93572 D62 0.08312 0.00001 0.00000 -0.03207 -0.03196 0.05115 D63 2.75011 -0.00275 0.00000 -0.05667 -0.05692 2.69319 D64 -0.00049 0.00000 0.00000 0.00021 0.00021 -0.00028 D65 2.17633 -0.00067 0.00000 -0.00582 -0.00584 2.17049 D66 -2.09050 -0.00050 0.00000 -0.00410 -0.00411 -2.09461 D67 -2.17739 0.00067 0.00000 0.00627 0.00629 -2.17110 D68 -0.00057 0.00000 0.00000 0.00024 0.00024 -0.00033 D69 2.01579 0.00017 0.00000 0.00195 0.00196 2.01775 D70 2.08943 0.00050 0.00000 0.00456 0.00456 2.09399 D71 -2.01694 -0.00017 0.00000 -0.00147 -0.00149 -2.01843 D72 -0.00058 0.00000 0.00000 0.00024 0.00024 -0.00034 D73 -0.13236 -0.00015 0.00000 0.05050 0.05050 -0.08186 D74 -2.19259 -0.00124 0.00000 0.02880 0.02876 -2.16384 D75 1.94160 0.00147 0.00000 0.06293 0.06291 2.00451 D76 0.13224 0.00015 0.00000 -0.05039 -0.05038 0.08186 D77 2.19249 0.00124 0.00000 -0.02869 -0.02865 2.16384 D78 -1.94175 -0.00147 0.00000 -0.06277 -0.06275 -2.00451 D79 0.00010 0.00000 0.00000 -0.00017 -0.00017 -0.00007 D80 2.92326 -0.00073 0.00000 -0.03072 -0.03078 2.89248 D81 -2.92315 0.00073 0.00000 0.03049 0.03055 -2.89260 D82 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00005 Item Value Threshold Converged? Maximum Force 0.003883 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217371 0.001800 NO RMS Displacement 0.035018 0.001200 NO Predicted change in Energy=-9.759021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633410 0.210317 0.057049 2 6 0 -0.632985 -2.520952 0.057542 3 6 0 1.133818 -0.464313 -1.247557 4 1 0 0.771417 0.191645 -2.025736 5 6 0 1.133958 -1.846369 -1.247370 6 1 0 0.771647 -2.502629 -2.025333 7 1 0 -0.490610 -3.598593 -0.005067 8 1 0 -0.491422 1.287991 -0.005883 9 6 0 -1.677941 -1.934566 -0.868911 10 1 0 -1.549855 -2.329213 -1.885807 11 1 0 -2.662996 -2.293418 -0.540131 12 6 0 -1.678042 -0.376720 -0.869363 13 1 0 -1.549668 0.017359 -1.886446 14 1 0 -2.663251 -0.017794 -0.541132 15 8 0 2.245895 -2.304323 -0.552062 16 8 0 2.245677 -0.005965 -0.552374 17 6 0 2.919088 -1.155010 -0.049018 18 1 0 3.962466 -1.154956 -0.396708 19 1 0 2.886547 -1.154864 1.047707 20 6 0 -0.273660 -0.449505 1.218612 21 6 0 -0.273401 -1.860623 1.218854 22 1 0 0.218864 0.091413 2.023216 23 1 0 0.219366 -2.401084 2.023619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731269 0.000000 3 C 2.297873 3.009094 0.000000 4 H 2.512345 3.697374 1.080360 0.000000 5 C 3.009162 2.297813 1.382057 2.211514 0.000000 6 H 3.697374 2.512309 2.211524 2.694274 1.080358 7 H 3.812092 1.088807 3.742494 4.476798 2.693107 8 H 1.088808 3.812101 2.693275 2.622316 3.742641 9 C 2.559095 1.514627 3.195467 3.443599 2.838624 10 H 3.326224 2.157317 3.329762 3.429665 2.800641 11 H 3.277885 2.128363 4.273392 4.491965 3.888046 12 C 1.514631 2.559107 2.838532 2.767686 3.195325 13 H 2.157298 3.326022 2.800230 2.331783 3.329227 14 H 2.128405 3.278139 3.887950 3.747647 4.273319 15 O 3.871024 2.950677 2.259661 3.252024 1.389093 16 O 2.950817 3.870899 1.389098 2.093631 2.259653 17 C 3.807310 3.807148 2.258483 3.214558 2.258476 18 H 4.815801 4.815647 3.033510 3.827514 3.033503 19 H 3.903232 3.903041 2.969369 3.966473 2.969364 20 C 1.383479 2.401685 2.839579 3.468292 3.164441 21 C 2.401706 1.383468 3.164354 3.978796 2.839564 22 H 2.146234 3.378458 3.441501 4.087709 3.910131 23 H 3.378467 2.146236 3.909974 4.839863 3.441446 6 7 8 9 10 6 H 0.000000 7 H 2.622195 0.000000 8 H 4.476866 4.886584 0.000000 9 C 2.767759 2.219226 3.540836 0.000000 10 H 2.332148 2.504098 4.211717 1.098285 0.000000 11 H 3.747849 2.590181 4.222280 1.098729 1.746771 12 C 3.443361 3.540829 2.219218 1.557847 2.204953 13 H 3.429014 4.211449 2.504179 2.204959 2.346572 14 H 4.491747 4.222542 2.590060 2.179975 2.896629 15 O 2.093624 3.076166 4.549278 3.953935 4.023333 16 O 3.252032 4.549043 3.076473 4.383433 4.645599 17 C 3.214561 4.195125 4.195437 4.734195 4.972323 18 H 3.827528 5.094569 5.094885 5.713577 5.829406 19 H 3.966465 4.299457 4.299798 5.011577 5.446674 20 C 3.978840 3.385441 2.136750 2.921500 3.846997 21 C 3.468292 2.136750 3.385452 2.517332 3.389370 22 H 4.839977 4.270062 2.460395 4.008349 4.926282 23 H 4.087706 2.460419 4.270055 3.490579 4.291727 11 12 13 14 15 11 H 0.000000 12 C 2.179968 0.000000 13 H 2.896852 1.098288 0.000000 14 H 2.275624 1.098727 1.746761 0.000000 15 O 4.908918 4.383334 4.645114 5.415538 0.000000 16 O 5.415503 3.953924 4.023052 4.908956 2.298358 17 C 5.718114 4.734164 4.971959 5.718212 1.423785 18 H 6.724093 5.713527 5.829002 6.724145 2.071665 19 H 5.883448 5.011600 5.446408 5.883672 2.071460 20 C 3.493153 2.517385 3.389328 2.998869 3.594967 21 C 2.998584 2.921582 3.846891 3.493559 3.111248 22 H 4.534676 3.490618 4.291695 3.859326 4.059613 23 H 3.859070 4.008435 4.926150 4.535141 3.278766 16 17 18 19 20 16 O 0.000000 17 C 1.423781 0.000000 18 H 2.071660 1.099785 0.000000 19 H 2.071459 1.097207 1.801093 0.000000 20 C 3.111299 3.506888 4.588212 3.242476 0.000000 21 C 3.594825 3.506761 4.588091 3.242323 1.411118 22 H 3.278889 3.624766 4.628609 3.101831 1.087456 23 H 4.059343 3.624503 4.628348 3.101503 2.167895 21 22 23 21 C 0.000000 22 H 2.167895 0.000000 23 H 1.087457 2.492497 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079862 -1.365641 0.295522 2 6 0 1.079697 1.365629 0.295579 3 6 0 -0.743347 -0.691056 -0.929657 4 1 0 -0.415818 -1.347175 -1.723011 5 6 0 -0.743358 0.691000 -0.929693 6 1 0 -0.415797 1.347100 -1.723046 7 1 0 0.934783 2.443272 0.239158 8 1 0 0.935133 -2.443312 0.239119 9 6 0 2.082550 0.778994 -0.676141 10 1 0 1.909592 1.173487 -1.686433 11 1 0 3.081230 1.137806 -0.391366 12 6 0 2.082496 -0.778853 -0.676339 13 1 0 1.909173 -1.173084 -1.686674 14 1 0 3.081242 -1.137818 -0.391999 15 8 0 -1.823373 1.149171 -0.185902 16 8 0 -1.823370 -1.149187 -0.185841 17 6 0 -2.473729 0.000003 0.346651 18 1 0 -3.531481 -0.000009 0.045507 19 1 0 -2.392653 0.000032 1.440858 20 6 0 0.771961 -0.705596 1.471767 21 6 0 0.771835 0.705522 1.471786 22 1 0 0.315503 -1.246338 2.297482 23 1 0 0.315236 1.246159 2.297493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282266 1.0116501 0.9431811 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 650.1561472865 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_631Gd_TSopt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000056 -0.008547 0.000030 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149578 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000533442 -0.000007240 -0.000928063 2 6 0.000535202 0.000001047 -0.000935748 3 6 -0.000660682 0.001227575 0.000484114 4 1 0.000240226 -0.000254677 -0.000523529 5 6 -0.000669841 -0.001225379 0.000490307 6 1 0.000240421 0.000255500 -0.000525934 7 1 -0.000221293 -0.000046728 0.000261928 8 1 -0.000218396 0.000045817 0.000259604 9 6 -0.000503497 -0.000109568 0.000201976 10 1 0.000091378 0.000019254 0.000022756 11 1 -0.000049938 -0.000021763 -0.000075871 12 6 -0.000498692 0.000109769 0.000201910 13 1 0.000089665 -0.000019318 0.000022521 14 1 -0.000050020 0.000021431 -0.000073700 15 8 0.000625888 0.000157716 0.000094531 16 8 0.000619029 -0.000156767 0.000094626 17 6 0.000491723 -0.000000979 0.000082527 18 1 0.000063357 -0.000000423 -0.000240560 19 1 0.000191463 -0.000000074 -0.000208356 20 6 -0.000394741 -0.000456397 0.000590888 21 6 -0.000392359 0.000461010 0.000598536 22 1 -0.000030809 -0.000000512 0.000052780 23 1 -0.000031528 0.000000704 0.000052760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227575 RMS 0.000399840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851380 RMS 0.000235445 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03883 0.00021 0.00189 0.00244 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02529 0.02842 0.03202 0.03485 Eigenvalues --- 0.03606 0.04079 0.04360 0.04642 0.05189 Eigenvalues --- 0.05192 0.05463 0.07201 0.07240 0.07504 Eigenvalues --- 0.07567 0.07930 0.08525 0.09197 0.09511 Eigenvalues --- 0.09515 0.10063 0.10657 0.10972 0.11803 Eigenvalues --- 0.11866 0.12689 0.14571 0.18643 0.19022 Eigenvalues --- 0.23549 0.25513 0.25892 0.26126 0.28658 Eigenvalues --- 0.29807 0.29980 0.30415 0.31513 0.31907 Eigenvalues --- 0.32085 0.32739 0.33968 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.37504 0.38795 0.39116 Eigenvalues --- 0.41533 0.41737 0.43845 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 0.56202 0.56202 0.17476 -0.17460 -0.15444 D63 R10 D23 D47 D16 1 0.15431 -0.12449 -0.11766 0.11762 0.11197 RFO step: Lambda0=7.263897264D-06 Lambda=-1.89340760D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02397065 RMS(Int)= 0.00047553 Iteration 2 RMS(Cart)= 0.00057000 RMS(Int)= 0.00011905 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34235 0.00051 0.00000 0.02190 0.02189 4.36424 R2 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R3 2.86224 0.00018 0.00000 0.00061 0.00064 2.86288 R4 2.61440 0.00050 0.00000 -0.00041 -0.00043 2.61397 R5 4.34224 0.00051 0.00000 0.02073 0.02073 4.36296 R6 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R7 2.86223 0.00019 0.00000 0.00066 0.00069 2.86292 R8 2.61437 0.00051 0.00000 -0.00031 -0.00034 2.61404 R9 2.04158 0.00014 0.00000 0.00087 0.00087 2.04245 R10 2.61171 0.00085 0.00000 0.00049 0.00048 2.61219 R11 2.62502 0.00071 0.00000 0.00067 0.00068 2.62569 R12 2.04158 0.00014 0.00000 0.00090 0.00090 2.04248 R13 2.62501 0.00072 0.00000 0.00082 0.00083 2.62584 R14 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07551 R15 2.07630 0.00003 0.00000 0.00012 0.00012 2.07642 R16 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R17 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R18 2.07629 0.00003 0.00000 0.00013 0.00013 2.07643 R19 2.69056 0.00007 0.00000 -0.00006 -0.00008 2.69048 R20 2.69056 0.00008 0.00000 0.00002 0.00000 2.69056 R21 2.07829 0.00014 0.00000 0.00206 0.00206 2.08035 R22 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R23 2.66663 -0.00030 0.00000 0.00075 0.00070 2.66733 R24 2.05499 0.00002 0.00000 0.00001 0.00001 2.05501 R25 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 A1 1.72893 -0.00002 0.00000 0.00564 0.00565 1.73458 A2 1.64023 -0.00002 0.00000 -0.00107 -0.00112 1.63911 A3 1.70790 0.00034 0.00000 -0.00036 -0.00033 1.70756 A4 2.02440 0.00000 0.00000 -0.00021 -0.00018 2.02422 A5 2.07907 -0.00001 0.00000 -0.00173 -0.00176 2.07731 A6 2.10369 -0.00012 0.00000 0.00027 0.00026 2.10395 A7 1.72881 -0.00001 0.00000 0.00571 0.00572 1.73453 A8 1.64035 -0.00002 0.00000 -0.00093 -0.00097 1.63937 A9 1.70794 0.00034 0.00000 -0.00011 -0.00008 1.70785 A10 2.02441 0.00000 0.00000 -0.00026 -0.00023 2.02418 A11 2.07909 -0.00001 0.00000 -0.00179 -0.00182 2.07727 A12 2.10364 -0.00013 0.00000 0.00019 0.00018 2.10382 A13 1.54350 0.00000 0.00000 0.00347 0.00344 1.54693 A14 1.86878 -0.00012 0.00000 -0.00132 -0.00131 1.86746 A15 1.80758 0.00078 0.00000 0.00147 0.00160 1.80917 A16 2.22345 -0.00006 0.00000 -0.00589 -0.00582 2.21763 A17 2.01377 0.00004 0.00000 0.00363 0.00374 2.01752 A18 1.90690 -0.00029 0.00000 0.00034 0.00013 1.90703 A19 1.86876 -0.00012 0.00000 -0.00099 -0.00099 1.86778 A20 1.54352 0.00000 0.00000 0.00386 0.00383 1.54735 A21 1.80750 0.00078 0.00000 0.00155 0.00167 1.80917 A22 2.22347 -0.00006 0.00000 -0.00613 -0.00607 2.21741 A23 1.90692 -0.00029 0.00000 0.00023 0.00002 1.90694 A24 2.01377 0.00004 0.00000 0.00353 0.00363 2.01741 A25 1.92492 -0.00007 0.00000 -0.00137 -0.00137 1.92355 A26 1.88499 0.00007 0.00000 0.00083 0.00083 1.88582 A27 1.96857 0.00000 0.00000 0.00041 0.00040 1.96897 A28 1.83823 0.00000 0.00000 -0.00002 -0.00002 1.83821 A29 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A30 1.90354 -0.00002 0.00000 0.00128 0.00128 1.90481 A31 1.96856 0.00000 0.00000 0.00044 0.00043 1.96898 A32 1.92489 -0.00007 0.00000 -0.00135 -0.00134 1.92354 A33 1.88505 0.00006 0.00000 0.00081 0.00081 1.88586 A34 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93704 A35 1.90355 -0.00002 0.00000 0.00125 0.00125 1.90479 A36 1.83822 0.00000 0.00000 -0.00004 -0.00004 1.83818 A37 1.86420 0.00037 0.00000 0.00224 0.00143 1.86562 A38 1.86420 0.00037 0.00000 0.00223 0.00140 1.86561 A39 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A40 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A41 1.91691 0.00009 0.00000 -0.00177 -0.00160 1.91531 A42 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A43 1.91691 0.00009 0.00000 -0.00184 -0.00168 1.91523 A44 1.92212 0.00001 0.00000 0.00022 0.00021 1.92234 A45 2.06817 0.00000 0.00000 0.00068 0.00070 2.06887 A46 2.09642 0.00003 0.00000 0.00034 0.00033 2.09675 A47 2.09117 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A48 2.06816 -0.00001 0.00000 0.00062 0.00064 2.06879 A49 2.09644 0.00003 0.00000 0.00036 0.00035 2.09679 A50 2.09117 -0.00003 0.00000 -0.00045 -0.00046 2.09071 D1 -0.92444 -0.00012 0.00000 -0.00581 -0.00581 -0.93025 D2 3.11007 -0.00003 0.00000 -0.00054 -0.00060 3.10947 D3 1.09585 -0.00001 0.00000 -0.00105 -0.00093 1.09493 D4 1.11974 -0.00012 0.00000 -0.00536 -0.00533 1.11441 D5 -1.12893 -0.00003 0.00000 -0.00009 -0.00012 -1.12905 D6 3.14004 -0.00001 0.00000 -0.00060 -0.00045 3.13959 D7 -3.04149 -0.00020 0.00000 -0.00536 -0.00535 -3.04683 D8 0.99302 -0.00011 0.00000 -0.00009 -0.00013 0.99289 D9 -1.02120 -0.00009 0.00000 -0.00060 -0.00046 -1.02166 D10 1.21502 0.00014 0.00000 0.00163 0.00165 1.21667 D11 -0.96296 0.00016 0.00000 0.00371 0.00372 -0.95924 D12 -2.96321 0.00016 0.00000 0.00402 0.00403 -2.95919 D13 2.99691 0.00011 0.00000 0.00739 0.00740 3.00431 D14 0.81892 0.00014 0.00000 0.00948 0.00948 0.82840 D15 -1.18133 0.00013 0.00000 0.00978 0.00978 -1.17155 D16 -0.55721 -0.00022 0.00000 0.00267 0.00268 -0.55453 D17 -2.73519 -0.00020 0.00000 0.00475 0.00475 -2.73044 D18 1.54774 -0.00020 0.00000 0.00506 0.00506 1.55280 D19 -1.14595 0.00008 0.00000 -0.00130 -0.00126 -1.14721 D20 1.74582 0.00005 0.00000 0.00111 0.00114 1.74695 D21 -2.97856 -0.00011 0.00000 -0.00723 -0.00721 -2.98577 D22 -0.08680 -0.00014 0.00000 -0.00482 -0.00481 -0.09161 D23 0.58826 0.00023 0.00000 -0.00273 -0.00273 0.58553 D24 -2.80316 0.00020 0.00000 -0.00032 -0.00033 -2.80350 D25 -3.10994 0.00003 0.00000 0.00071 0.00076 -3.10918 D26 0.92454 0.00012 0.00000 0.00602 0.00602 0.93056 D27 -1.09575 0.00001 0.00000 0.00127 0.00114 -1.09461 D28 1.12904 0.00003 0.00000 0.00026 0.00029 1.12933 D29 -1.11967 0.00012 0.00000 0.00558 0.00555 -1.11412 D30 -3.13996 0.00001 0.00000 0.00082 0.00067 -3.13929 D31 -0.99289 0.00011 0.00000 0.00028 0.00032 -0.99257 D32 3.04159 0.00020 0.00000 0.00560 0.00558 3.04717 D33 1.02130 0.00009 0.00000 0.00084 0.00070 1.02200 D34 0.96330 -0.00016 0.00000 -0.00383 -0.00384 0.95946 D35 2.96357 -0.00016 0.00000 -0.00412 -0.00412 2.95944 D36 -1.21471 -0.00014 0.00000 -0.00169 -0.00171 -1.21642 D37 -0.81851 -0.00014 0.00000 -0.00974 -0.00974 -0.82825 D38 1.18176 -0.00014 0.00000 -0.01002 -0.01002 1.17173 D39 -2.99652 -0.00012 0.00000 -0.00760 -0.00761 -3.00413 D40 2.73565 0.00020 0.00000 -0.00451 -0.00450 2.73114 D41 -1.54728 0.00020 0.00000 -0.00479 -0.00479 -1.55206 D42 0.55763 0.00022 0.00000 -0.00236 -0.00237 0.55526 D43 1.14605 -0.00008 0.00000 0.00129 0.00126 1.14731 D44 -1.74572 -0.00005 0.00000 -0.00100 -0.00102 -1.74674 D45 2.97855 0.00011 0.00000 0.00745 0.00743 2.98598 D46 0.08678 0.00014 0.00000 0.00515 0.00515 0.09193 D47 -0.58830 -0.00023 0.00000 0.00242 0.00242 -0.58588 D48 2.80311 -0.00020 0.00000 0.00013 0.00014 2.80325 D49 -0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00019 D50 1.77090 -0.00013 0.00000 0.00138 0.00137 1.77226 D51 -1.94682 -0.00071 0.00000 -0.00151 -0.00156 -1.94838 D52 -1.77104 0.00014 0.00000 -0.00089 -0.00088 -1.77193 D53 -0.00006 0.00000 0.00000 0.00059 0.00058 0.00052 D54 2.56541 -0.00058 0.00000 -0.00231 -0.00234 2.56307 D55 1.94674 0.00071 0.00000 0.00111 0.00116 1.94789 D56 -2.56547 0.00058 0.00000 0.00259 0.00262 -2.56284 D57 0.00001 0.00000 0.00000 -0.00030 -0.00030 -0.00030 D58 1.93576 0.00018 0.00000 0.04159 0.04157 1.97733 D59 -2.69313 0.00058 0.00000 0.04731 0.04736 -2.64577 D60 -0.05116 0.00006 0.00000 0.04223 0.04223 -0.00893 D61 -1.93572 -0.00018 0.00000 -0.04147 -0.04146 -1.97718 D62 0.05115 -0.00006 0.00000 -0.04175 -0.04175 0.00940 D63 2.69319 -0.00058 0.00000 -0.04765 -0.04771 2.64548 D64 -0.00028 0.00000 0.00000 -0.00015 -0.00015 -0.00043 D65 2.17049 -0.00007 0.00000 -0.00240 -0.00240 2.16809 D66 -2.09461 -0.00007 0.00000 -0.00231 -0.00230 -2.09691 D67 -2.17110 0.00007 0.00000 0.00217 0.00217 -2.16893 D68 -0.00033 0.00000 0.00000 -0.00008 -0.00008 -0.00042 D69 2.01775 0.00000 0.00000 0.00001 0.00002 2.01777 D70 2.09399 0.00007 0.00000 0.00203 0.00203 2.09602 D71 -2.01843 0.00000 0.00000 -0.00022 -0.00022 -2.01865 D72 -0.00034 0.00000 0.00000 -0.00012 -0.00012 -0.00047 D73 -0.08186 0.00009 0.00000 0.06711 0.06711 -0.01475 D74 -2.16384 0.00022 0.00000 0.06456 0.06465 -2.09919 D75 2.00451 0.00016 0.00000 0.06480 0.06471 2.06922 D76 0.08186 -0.00009 0.00000 -0.06729 -0.06728 0.01458 D77 2.16384 -0.00022 0.00000 -0.06473 -0.06483 2.09902 D78 -2.00451 -0.00016 0.00000 -0.06503 -0.06493 -2.06944 D79 -0.00007 0.00000 0.00000 0.00016 0.00016 0.00009 D80 2.89248 -0.00002 0.00000 0.00256 0.00254 2.89503 D81 -2.89260 0.00002 0.00000 -0.00237 -0.00235 -2.89495 D82 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00002 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.178998 0.001800 NO RMS Displacement 0.023928 0.001200 NO Predicted change in Energy=-9.479767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647228 0.211296 0.063099 2 6 0 -0.646454 -2.521775 0.063471 3 6 0 1.140916 -0.464199 -1.232987 4 1 0 0.784321 0.187033 -2.018422 5 6 0 1.140834 -1.846512 -1.232712 6 1 0 0.784508 -2.497831 -2.018216 7 1 0 -0.509104 -3.600484 0.007045 8 1 0 -0.510242 1.290028 0.006245 9 6 0 -1.681993 -1.934762 -0.873690 10 1 0 -1.541070 -2.328336 -1.889336 11 1 0 -2.670647 -2.295028 -0.557280 12 6 0 -1.682194 -0.376537 -0.874146 13 1 0 -1.540952 0.016499 -1.889959 14 1 0 -2.671101 -0.016361 -0.558404 15 8 0 2.248016 -2.304772 -0.529189 16 8 0 2.247848 -0.005692 -0.529379 17 6 0 2.950129 -1.155167 -0.068223 18 1 0 3.972500 -1.155129 -0.476484 19 1 0 2.981268 -1.155035 1.028388 20 6 0 -0.296821 -0.449236 1.226843 21 6 0 -0.296463 -1.860726 1.227092 22 1 0 0.187394 0.091268 2.036761 23 1 0 0.188033 -2.400713 2.037183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.733071 0.000000 3 C 2.309457 3.018131 0.000000 4 H 2.526390 3.703921 1.080819 0.000000 5 C 3.018421 2.308781 1.382313 2.209014 0.000000 6 H 3.704201 2.526192 2.208907 2.684863 1.080833 7 H 3.814694 1.088882 3.754535 4.485616 2.708453 8 H 1.088880 3.814664 2.709119 2.644194 3.754856 9 C 2.560055 1.514990 3.203196 3.448931 2.846935 10 H 3.325761 2.156668 3.331494 3.428000 2.802842 11 H 3.280359 2.129343 4.282117 4.498039 3.896763 12 C 1.514969 2.560065 2.847175 2.776810 3.202950 13 H 2.156647 3.325484 2.802695 2.335054 3.330879 14 H 2.129356 3.280704 3.897062 3.756722 4.281938 15 O 3.881217 2.962481 2.260246 3.251047 1.389532 16 O 2.963035 3.880609 1.389457 2.096736 2.260260 17 C 3.850382 3.849723 2.259948 3.208660 2.259987 18 H 4.847696 4.847062 3.011237 3.787276 3.011349 19 H 3.995576 3.994923 2.996326 3.988831 2.996317 20 C 1.383252 2.402310 2.849223 3.479288 3.173113 21 C 2.402331 1.383290 3.173065 3.986825 2.848976 22 H 2.146239 3.378930 3.450942 4.100000 3.918354 23 H 3.378944 2.146291 3.918174 4.847671 3.450679 6 7 8 9 10 6 H 0.000000 7 H 2.644042 0.000000 8 H 4.485832 4.890512 0.000000 9 C 2.776799 2.219457 3.542112 0.000000 10 H 2.335306 2.505909 4.212883 1.098315 0.000000 11 H 3.756801 2.587459 4.223450 1.098792 1.746833 12 C 3.448682 3.542101 2.219459 1.558226 2.204551 13 H 3.427253 4.212588 2.505958 2.204567 2.344834 14 H 4.497774 4.223730 2.587429 2.181285 2.897167 15 O 2.096742 3.093240 4.562594 3.962393 4.025883 16 O 3.250962 4.561915 3.094001 4.391300 4.647587 17 C 3.208603 4.236925 4.237769 4.765826 4.986347 18 H 3.787226 5.128191 5.129015 5.721791 5.811371 19 H 3.988816 4.382473 4.383349 5.096262 5.508294 20 C 3.987031 3.385755 2.135520 2.921939 3.845744 21 C 3.479429 2.135530 3.385767 2.517630 3.388190 22 H 4.847970 4.270116 2.459008 4.008757 4.925070 23 H 4.100180 2.459047 4.270113 3.491030 4.290990 11 12 13 14 15 11 H 0.000000 12 C 2.181295 0.000000 13 H 2.897481 1.098318 0.000000 14 H 2.278667 1.098797 1.746813 0.000000 15 O 4.918753 4.391314 4.647179 5.425439 0.000000 16 O 5.425258 3.962527 4.025751 4.919046 2.299080 17 C 5.756004 4.765941 4.986114 5.756334 1.423743 18 H 6.740720 5.721880 5.811091 6.740989 2.073235 19 H 5.979806 5.096428 5.508150 5.980281 2.070170 20 C 3.496440 2.517677 3.388100 3.001948 3.605948 21 C 3.001558 2.922032 3.845612 3.496939 3.123472 22 H 4.537825 3.491072 4.290909 3.862312 4.070783 23 H 3.861924 4.008850 4.924911 4.538375 3.292265 16 17 18 19 20 16 O 0.000000 17 C 1.423783 0.000000 18 H 2.073265 1.100873 0.000000 19 H 2.070153 1.097053 1.801994 0.000000 20 C 3.123521 3.566261 4.650453 3.359078 0.000000 21 C 3.605533 3.565952 4.650171 3.358721 1.411491 22 H 3.292408 3.690158 4.711363 3.221152 1.087463 23 H 4.070161 3.689620 4.710860 3.220489 2.167948 21 22 23 21 C 0.000000 22 H 2.167940 0.000000 23 H 1.087460 2.491981 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092366 -1.366597 0.293461 2 6 0 1.091615 1.366474 0.293983 3 6 0 -0.753219 -0.691048 -0.919404 4 1 0 -0.432944 -1.342246 -1.720362 5 6 0 -0.753122 0.691265 -0.919075 6 1 0 -0.433117 1.342617 -1.720036 7 1 0 0.951829 2.445186 0.243946 8 1 0 0.952920 -2.445326 0.242890 9 6 0 2.083178 0.779501 -0.689614 10 1 0 1.895923 1.173116 -1.697730 11 1 0 3.085278 1.139753 -0.418766 12 6 0 2.083356 -0.778725 -0.690143 13 1 0 1.895771 -1.171718 -1.698444 14 1 0 3.085675 -1.138914 -0.420005 15 8 0 -1.826946 1.149496 -0.165600 16 8 0 -1.826791 -1.149585 -0.165893 17 6 0 -2.507229 -0.000129 0.326969 18 1 0 -3.547213 -0.000150 -0.034076 19 1 0 -2.488149 -0.000307 1.423856 20 6 0 0.795587 -0.706114 1.472049 21 6 0 0.795244 0.705377 1.472374 22 1 0 0.348945 -1.246652 2.303257 23 1 0 0.348330 1.245329 2.303812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294367 1.0021206 0.9342674 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 648.8470075994 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_631Gd_TSopt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000105 -0.002197 -0.000036 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490277245 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 -0.000048831 0.000025177 0.000083119 2 6 -0.000058197 -0.000021870 0.000098138 3 6 0.000079911 -0.000199691 -0.000080744 4 1 -0.000046370 0.000071602 0.000102427 5 6 0.000106097 0.000199855 -0.000095926 6 1 -0.000051206 -0.000072953 0.000107527 7 1 0.000004412 0.000013281 -0.000035732 8 1 0.000000585 -0.000012198 -0.000033114 9 6 0.000073801 0.000079917 -0.000036641 10 1 -0.000024986 0.000015499 0.000009724 11 1 0.000041494 0.000015180 0.000016862 12 6 0.000064980 -0.000079995 -0.000035633 13 1 -0.000024426 -0.000015285 0.000009772 14 1 0.000042326 -0.000015263 0.000015969 15 8 -0.000062390 0.000157553 0.000188757 16 8 -0.000047372 -0.000159834 0.000188507 17 6 0.000011707 0.000003335 0.000306164 18 1 -0.000007879 0.000000423 -0.000180924 19 1 0.000162813 -0.000000112 -0.000376457 20 6 -0.000113539 0.000064663 -0.000092961 21 6 -0.000114755 -0.000069164 -0.000105094 22 1 0.000005488 0.000015862 -0.000026851 23 1 0.000006337 -0.000015982 -0.000026888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376457 RMS 0.000099810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371288 RMS 0.000069706 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03892 0.00021 0.00083 0.00189 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02300 Eigenvalues --- 0.02370 0.02529 0.02833 0.03215 0.03485 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07200 0.07204 0.07504 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09505 Eigenvalues --- 0.09514 0.10051 0.10656 0.10970 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18640 0.18999 Eigenvalues --- 0.23518 0.25512 0.25892 0.26095 0.28658 Eigenvalues --- 0.29782 0.29951 0.30414 0.31512 0.31905 Eigenvalues --- 0.32073 0.32721 0.33949 0.35270 0.35274 Eigenvalues --- 0.35973 0.36063 0.37482 0.38795 0.39112 Eigenvalues --- 0.41531 0.41723 0.43835 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D59 1 0.56182 0.56174 0.17453 -0.17437 -0.15281 D63 R10 D23 D47 D16 1 0.15273 -0.12459 -0.11763 0.11761 0.11192 RFO step: Lambda0=2.260777155D-07 Lambda=-1.56897692D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03954632 RMS(Int)= 0.00176984 Iteration 2 RMS(Cart)= 0.00213431 RMS(Int)= 0.00050178 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00050178 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36424 0.00002 0.00000 -0.00789 -0.00793 4.35631 R2 2.05768 -0.00001 0.00000 0.00010 0.00010 2.05779 R3 2.86288 -0.00005 0.00000 0.00004 0.00016 2.86303 R4 2.61397 -0.00014 0.00000 0.00028 0.00020 2.61417 R5 4.36296 0.00002 0.00000 0.00176 0.00172 4.36468 R6 2.05769 -0.00001 0.00000 0.00007 0.00007 2.05776 R7 2.86292 -0.00005 0.00000 -0.00032 -0.00021 2.86271 R8 2.61404 -0.00015 0.00000 -0.00028 -0.00036 2.61368 R9 2.04245 -0.00002 0.00000 0.00066 0.00066 2.04311 R10 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R11 2.62569 0.00005 0.00000 0.00063 0.00068 2.62638 R12 2.04248 -0.00002 0.00000 0.00045 0.00045 2.04293 R13 2.62584 0.00005 0.00000 -0.00056 -0.00054 2.62530 R14 2.07551 -0.00002 0.00000 0.00011 0.00011 2.07562 R15 2.07642 -0.00004 0.00000 -0.00013 -0.00013 2.07628 R16 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R17 2.07552 -0.00002 0.00000 0.00006 0.00006 2.07558 R18 2.07643 -0.00004 0.00000 -0.00022 -0.00022 2.07621 R19 2.69048 -0.00011 0.00000 -0.00239 -0.00249 2.68799 R20 2.69056 -0.00012 0.00000 -0.00306 -0.00314 2.68742 R21 2.08035 0.00006 0.00000 0.00403 0.00403 2.08438 R22 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R23 2.66733 0.00005 0.00000 -0.00020 -0.00037 2.66696 R24 2.05501 -0.00001 0.00000 -0.00036 -0.00036 2.05464 R25 2.05500 -0.00001 0.00000 -0.00032 -0.00032 2.05468 A1 1.73458 0.00000 0.00000 0.00163 0.00166 1.73624 A2 1.63911 -0.00007 0.00000 0.00320 0.00304 1.64215 A3 1.70756 0.00006 0.00000 -0.00185 -0.00173 1.70583 A4 2.02422 0.00000 0.00000 -0.00106 -0.00092 2.02330 A5 2.07731 0.00002 0.00000 -0.00025 -0.00035 2.07695 A6 2.10395 -0.00002 0.00000 0.00012 0.00008 2.10403 A7 1.73453 0.00000 0.00000 0.00175 0.00178 1.73631 A8 1.63937 -0.00007 0.00000 0.00117 0.00100 1.64037 A9 1.70785 0.00006 0.00000 -0.00409 -0.00397 1.70388 A10 2.02418 0.00000 0.00000 -0.00077 -0.00062 2.02356 A11 2.07727 0.00002 0.00000 0.00007 -0.00003 2.07723 A12 2.10382 -0.00002 0.00000 0.00126 0.00122 2.10504 A13 1.54693 -0.00014 0.00000 0.00066 0.00055 1.54748 A14 1.86746 0.00000 0.00000 0.00132 0.00133 1.86880 A15 1.80917 0.00018 0.00000 -0.00673 -0.00619 1.80298 A16 2.21763 0.00008 0.00000 -0.00002 0.00022 2.21784 A17 2.01752 -0.00004 0.00000 0.00361 0.00408 2.02160 A18 1.90703 -0.00006 0.00000 -0.00113 -0.00201 1.90502 A19 1.86778 0.00000 0.00000 -0.00112 -0.00109 1.86669 A20 1.54735 -0.00014 0.00000 -0.00263 -0.00274 1.54461 A21 1.80917 0.00017 0.00000 -0.00697 -0.00644 1.80273 A22 2.21741 0.00009 0.00000 0.00173 0.00197 2.21937 A23 1.90694 -0.00005 0.00000 -0.00033 -0.00124 1.90570 A24 2.01741 -0.00004 0.00000 0.00454 0.00500 2.02241 A25 1.92355 0.00002 0.00000 -0.00024 -0.00023 1.92332 A26 1.88582 -0.00003 0.00000 0.00021 0.00023 1.88605 A27 1.96897 0.00002 0.00000 0.00002 -0.00003 1.96894 A28 1.83821 0.00001 0.00000 -0.00025 -0.00026 1.83796 A29 1.93702 -0.00001 0.00000 0.00002 0.00006 1.93708 A30 1.90481 0.00000 0.00000 0.00023 0.00022 1.90503 A31 1.96898 0.00001 0.00000 -0.00001 -0.00005 1.96893 A32 1.92354 0.00002 0.00000 -0.00018 -0.00016 1.92338 A33 1.88586 -0.00002 0.00000 -0.00014 -0.00013 1.88573 A34 1.93704 -0.00001 0.00000 -0.00014 -0.00009 1.93694 A35 1.90479 0.00000 0.00000 0.00040 0.00038 1.90518 A36 1.83818 0.00001 0.00000 0.00008 0.00007 1.83824 A37 1.86562 0.00011 0.00000 0.00162 -0.00188 1.86374 A38 1.86561 0.00010 0.00000 0.00174 -0.00168 1.86393 A39 1.87945 -0.00010 0.00000 0.00052 -0.00220 1.87725 A40 1.91552 -0.00001 0.00000 0.00207 0.00271 1.91823 A41 1.91531 0.00006 0.00000 -0.00232 -0.00161 1.91370 A42 1.91551 -0.00001 0.00000 0.00209 0.00273 1.91825 A43 1.91523 0.00006 0.00000 -0.00167 -0.00096 1.91427 A44 1.92234 0.00000 0.00000 -0.00066 -0.00070 1.92163 A45 2.06887 0.00000 0.00000 -0.00047 -0.00039 2.06848 A46 2.09675 -0.00003 0.00000 0.00052 0.00048 2.09724 A47 2.09069 0.00002 0.00000 0.00055 0.00049 2.09118 A48 2.06879 0.00001 0.00000 0.00014 0.00022 2.06902 A49 2.09679 -0.00003 0.00000 0.00026 0.00022 2.09701 A50 2.09071 0.00002 0.00000 0.00040 0.00034 2.09105 D1 -0.93025 0.00004 0.00000 0.00046 0.00045 -0.92980 D2 3.10947 0.00000 0.00000 -0.00004 -0.00027 3.10920 D3 1.09493 -0.00002 0.00000 0.00374 0.00424 1.09917 D4 1.11441 0.00003 0.00000 0.00034 0.00046 1.11487 D5 -1.12905 -0.00001 0.00000 -0.00016 -0.00026 -1.12931 D6 3.13959 -0.00003 0.00000 0.00362 0.00425 -3.13935 D7 -3.04683 0.00001 0.00000 0.00081 0.00087 -3.04596 D8 0.99289 -0.00003 0.00000 0.00031 0.00015 0.99304 D9 -1.02166 -0.00005 0.00000 0.00409 0.00466 -1.01699 D10 1.21667 0.00003 0.00000 -0.00224 -0.00217 1.21450 D11 -0.95924 0.00002 0.00000 -0.00192 -0.00189 -0.96112 D12 -2.95919 0.00001 0.00000 -0.00184 -0.00181 -2.96100 D13 3.00431 -0.00001 0.00000 0.00106 0.00110 3.00541 D14 0.82840 -0.00002 0.00000 0.00138 0.00138 0.82979 D15 -1.17155 -0.00002 0.00000 0.00146 0.00146 -1.17009 D16 -0.55453 0.00000 0.00000 -0.00205 -0.00203 -0.55656 D17 -2.73044 -0.00001 0.00000 -0.00174 -0.00174 -2.73218 D18 1.55280 -0.00001 0.00000 -0.00166 -0.00166 1.55113 D19 -1.14721 0.00004 0.00000 -0.00218 -0.00204 -1.14925 D20 1.74695 0.00003 0.00000 0.00063 0.00072 1.74767 D21 -2.98577 0.00000 0.00000 -0.00290 -0.00284 -2.98861 D22 -0.09161 -0.00001 0.00000 -0.00009 -0.00008 -0.09169 D23 0.58553 0.00000 0.00000 0.00049 0.00050 0.58603 D24 -2.80350 -0.00002 0.00000 0.00330 0.00326 -2.80023 D25 -3.10918 0.00000 0.00000 -0.00209 -0.00186 -3.11104 D26 0.93056 -0.00004 0.00000 -0.00272 -0.00271 0.92785 D27 -1.09461 0.00002 0.00000 -0.00609 -0.00660 -1.10121 D28 1.12933 0.00001 0.00000 -0.00184 -0.00173 1.12760 D29 -1.11412 -0.00003 0.00000 -0.00247 -0.00258 -1.11670 D30 -3.13929 0.00003 0.00000 -0.00584 -0.00647 3.13742 D31 -0.99257 0.00003 0.00000 -0.00269 -0.00253 -0.99510 D32 3.04717 -0.00001 0.00000 -0.00332 -0.00338 3.04378 D33 1.02200 0.00005 0.00000 -0.00669 -0.00727 1.01472 D34 0.95946 -0.00002 0.00000 -0.00009 -0.00012 0.95934 D35 2.95944 -0.00002 0.00000 -0.00039 -0.00042 2.95903 D36 -1.21642 -0.00003 0.00000 0.00006 -0.00001 -1.21642 D37 -0.82825 0.00002 0.00000 -0.00252 -0.00253 -0.83077 D38 1.17173 0.00002 0.00000 -0.00282 -0.00282 1.16891 D39 -3.00413 0.00001 0.00000 -0.00237 -0.00241 -3.00654 D40 2.73114 0.00001 0.00000 -0.00394 -0.00394 2.72720 D41 -1.55206 0.00001 0.00000 -0.00425 -0.00424 -1.55631 D42 0.55526 0.00000 0.00000 -0.00380 -0.00383 0.55143 D43 1.14731 -0.00004 0.00000 0.00162 0.00148 1.14879 D44 -1.74674 -0.00003 0.00000 -0.00206 -0.00216 -1.74890 D45 2.98598 0.00000 0.00000 0.00120 0.00113 2.98711 D46 0.09193 0.00001 0.00000 -0.00249 -0.00250 0.08943 D47 -0.58588 0.00000 0.00000 0.00248 0.00247 -0.58342 D48 2.80325 0.00002 0.00000 -0.00121 -0.00116 2.80209 D49 -0.00019 0.00000 0.00000 0.00139 0.00139 0.00121 D50 1.77226 -0.00015 0.00000 -0.00224 -0.00226 1.77000 D51 -1.94838 -0.00018 0.00000 0.01017 0.00995 -1.93842 D52 -1.77193 0.00014 0.00000 -0.00057 -0.00055 -1.77248 D53 0.00052 0.00000 0.00000 -0.00421 -0.00421 -0.00368 D54 2.56307 -0.00003 0.00000 0.00821 0.00801 2.57108 D55 1.94789 0.00018 0.00000 -0.00627 -0.00604 1.94185 D56 -2.56284 0.00003 0.00000 -0.00991 -0.00970 -2.57254 D57 -0.00030 0.00000 0.00000 0.00251 0.00252 0.00222 D58 1.97733 0.00013 0.00000 0.08217 0.08201 2.05934 D59 -2.64577 0.00005 0.00000 0.08057 0.08067 -2.56510 D60 -0.00893 0.00006 0.00000 0.08443 0.08433 0.07540 D61 -1.97718 -0.00013 0.00000 -0.08358 -0.08341 -2.06059 D62 0.00940 -0.00007 0.00000 -0.08840 -0.08829 -0.07889 D63 2.64548 -0.00005 0.00000 -0.07837 -0.07844 2.56704 D64 -0.00043 0.00000 0.00000 0.00342 0.00342 0.00299 D65 2.16809 0.00003 0.00000 0.00308 0.00309 2.17118 D66 -2.09691 0.00002 0.00000 0.00333 0.00335 -2.09356 D67 -2.16893 -0.00003 0.00000 0.00371 0.00369 -2.16524 D68 -0.00042 0.00000 0.00000 0.00337 0.00337 0.00295 D69 2.01777 0.00000 0.00000 0.00362 0.00362 2.02139 D70 2.09602 -0.00002 0.00000 0.00386 0.00384 2.09986 D71 -2.01865 0.00000 0.00000 0.00352 0.00351 -2.01514 D72 -0.00047 0.00000 0.00000 0.00377 0.00377 0.00330 D73 -0.01475 0.00011 0.00000 0.13902 0.13892 0.12417 D74 -2.09919 0.00019 0.00000 0.13501 0.13539 -1.96379 D75 2.06922 0.00016 0.00000 0.13599 0.13557 2.20479 D76 0.01458 -0.00010 0.00000 -0.13753 -0.13743 -0.12285 D77 2.09902 -0.00019 0.00000 -0.13354 -0.13392 1.96510 D78 -2.06944 -0.00016 0.00000 -0.13409 -0.13366 -2.20310 D79 0.00009 0.00000 0.00000 -0.00083 -0.00083 -0.00074 D80 2.89503 -0.00002 0.00000 0.00283 0.00277 2.89780 D81 -2.89495 0.00002 0.00000 -0.00363 -0.00358 -2.89853 D82 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301647 0.001800 NO RMS Displacement 0.039431 0.001200 NO Predicted change in Energy=-9.040043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660364 0.210440 0.065117 2 6 0 -0.663148 -2.522195 0.066693 3 6 0 1.144017 -0.464405 -1.200987 4 1 0 0.799969 0.186788 -1.992506 5 6 0 1.145727 -1.846707 -1.200731 6 1 0 0.800811 -2.500303 -1.989757 7 1 0 -0.527150 -3.601236 0.012649 8 1 0 -0.524063 1.289443 0.010783 9 6 0 -1.684287 -1.934448 -0.885511 10 1 0 -1.527749 -2.327306 -1.899206 11 1 0 -2.677627 -2.295095 -0.584849 12 6 0 -1.684390 -0.376537 -0.884732 13 1 0 -1.530888 0.017209 -1.898522 14 1 0 -2.676692 -0.016184 -0.580455 15 8 0 2.235769 -2.301839 -0.469521 16 8 0 2.235259 -0.007008 -0.471895 17 6 0 2.986793 -1.153679 -0.094038 18 1 0 3.958999 -1.153966 -0.615032 19 1 0 3.140893 -1.152841 0.990784 20 6 0 -0.325345 -0.449893 1.233621 21 6 0 -0.326421 -1.861188 1.234019 22 1 0 0.146624 0.090588 2.050496 23 1 0 0.144763 -2.401809 2.051280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732637 0.000000 3 C 2.305261 3.017840 0.000000 4 H 2.523280 3.703998 1.081168 0.000000 5 C 3.015989 2.309692 1.382303 2.209425 0.000000 6 H 3.702117 2.524409 2.210165 2.687092 1.081072 7 H 3.814364 1.088919 3.755718 4.486760 2.710937 8 H 1.088933 3.814584 2.706817 2.642361 3.753851 9 C 2.559816 1.514882 3.203101 3.449146 2.848867 10 H 3.324316 2.156450 3.331103 3.427484 2.804696 11 H 3.281694 2.129368 4.282058 4.498324 3.898513 12 C 1.515052 2.559686 2.847389 2.777865 3.204811 13 H 2.156624 3.326201 2.805998 2.338907 3.335470 14 H 2.129249 3.279216 3.896637 3.757959 4.283275 15 O 3.871043 2.956316 2.259010 3.251810 1.389247 16 O 2.953015 3.875178 1.389819 2.099969 2.258932 17 C 3.897167 3.901376 2.257490 3.191118 2.257118 18 H 4.864434 4.868371 2.956850 3.697908 2.955915 19 H 4.143061 4.147264 3.043898 4.021759 3.043826 20 C 1.383358 2.402138 2.843686 3.475570 3.168788 21 C 2.401977 1.383100 3.168982 3.984147 2.845249 22 H 2.146468 3.379029 3.446006 4.096582 3.914307 23 H 3.378893 2.146113 3.915263 4.845857 3.447557 6 7 8 9 10 6 H 0.000000 7 H 2.642946 0.000000 8 H 4.485490 4.890680 0.000000 9 C 2.777636 2.218973 3.541600 0.000000 10 H 2.336733 2.505850 4.211450 1.098371 0.000000 11 H 3.757048 2.586032 4.223924 1.098722 1.746651 12 C 3.450751 3.541635 2.218962 1.557911 2.204358 13 H 3.432639 4.213455 2.505538 2.204242 2.344517 14 H 4.500001 4.221955 2.586123 2.181207 2.898355 15 O 2.099908 3.091059 4.554631 3.959150 4.026006 16 O 3.252393 4.558965 3.086684 4.387362 4.645560 17 C 3.191499 4.283656 4.278544 4.801565 5.001712 18 H 3.698195 5.148655 5.143902 5.703419 5.755887 19 H 4.021848 4.517292 4.511879 5.235815 5.614947 20 C 3.982785 3.385626 2.135441 2.922559 3.845135 21 C 3.474457 2.135369 3.385535 2.518249 3.387854 22 H 4.843998 4.270404 2.459168 4.009133 4.924417 23 H 4.095129 2.458884 4.270398 3.491217 4.290593 11 12 13 14 15 11 H 0.000000 12 C 2.181128 0.000000 13 H 2.896118 1.098348 0.000000 14 H 2.278916 1.098683 1.746792 0.000000 15 O 4.914755 4.387121 4.648412 5.419299 0.000000 16 O 5.420752 3.958615 4.027371 4.913159 2.294832 17 C 5.799085 4.800947 5.003657 5.797030 1.422425 18 H 6.734085 5.703067 5.758286 6.732618 2.075646 19 H 6.135352 5.234841 5.616284 6.132298 2.066866 20 C 3.499263 2.517897 3.388486 3.001301 3.590223 21 C 3.004119 2.921879 3.846028 3.495731 3.108222 22 H 4.540146 3.490900 4.291175 3.860624 4.054469 23 H 3.863477 4.008453 4.925484 4.536281 3.276697 16 17 18 19 20 16 O 0.000000 17 C 1.422123 0.000000 18 H 2.075399 1.103005 0.000000 19 H 2.067011 1.095712 1.802205 0.000000 20 C 3.108315 3.637066 4.718987 3.545125 0.000000 21 C 3.593095 3.638913 4.720591 3.547279 1.411296 22 H 3.276337 3.770118 4.815408 3.410975 1.087271 23 H 4.058529 3.773241 4.818167 3.414875 2.167843 21 22 23 21 C 0.000000 22 H 2.167910 0.000000 23 H 1.087291 2.492397 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097314 -1.365946 0.291833 2 6 0 1.102140 1.366685 0.288603 3 6 0 -0.755687 -0.691807 -0.902383 4 1 0 -0.443985 -1.344608 -1.705887 5 6 0 -0.756383 0.690494 -0.904434 6 1 0 -0.442769 1.342484 -1.707722 7 1 0 0.964875 2.445740 0.238178 8 1 0 0.958170 -2.444930 0.244837 9 6 0 2.084023 0.776522 -0.702598 10 1 0 1.887424 1.167794 -1.709908 11 1 0 3.088836 1.136889 -0.442452 12 6 0 2.083027 -0.781385 -0.699148 13 1 0 1.888888 -1.176718 -1.705324 14 1 0 3.086425 -1.142011 -0.434110 15 8 0 -1.816033 1.147723 -0.131071 16 8 0 -1.817281 -1.147108 -0.129523 17 6 0 -2.552299 0.000794 0.276067 18 1 0 -3.544530 0.000972 -0.205698 19 1 0 -2.662966 0.001909 1.366175 20 6 0 0.809693 -0.703377 1.471644 21 6 0 0.811807 0.707916 1.469575 22 1 0 0.370321 -1.242104 2.307638 23 1 0 0.374019 1.250288 2.304066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400128 0.9974985 0.9283966 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 648.5655384421 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_631Gd_TSopt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000841 -0.000519 0.000322 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424930 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 -0.000059889 0.000035500 0.000188868 2 6 0.000022250 -0.000067231 0.000093063 3 6 -0.000007519 0.000045949 -0.000644921 4 1 -0.000211578 -0.000012400 0.000099124 5 6 -0.000240499 -0.000041562 -0.000535400 6 1 -0.000177524 0.000022870 0.000063814 7 1 0.000018839 0.000008721 -0.000001311 8 1 0.000052441 -0.000016564 -0.000022789 9 6 0.000171355 0.000077036 -0.000063687 10 1 0.000009329 0.000021724 0.000006892 11 1 0.000009765 -0.000024293 0.000031599 12 6 0.000242578 -0.000067862 -0.000069765 13 1 0.000006607 -0.000021375 0.000004780 14 1 0.000002051 0.000023478 0.000034928 15 8 0.000268340 -0.000453624 0.000786498 16 8 0.000099526 0.000488078 0.000792429 17 6 0.000052203 -0.000042323 0.000166792 18 1 -0.000223190 -0.000007752 -0.000314406 19 1 -0.000088877 0.000006461 -0.000217265 20 6 -0.000100811 0.000200494 -0.000180862 21 6 -0.000114500 -0.000173810 -0.000094439 22 1 0.000139742 -0.000005147 -0.000063126 23 1 0.000129361 0.000003630 -0.000060815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792429 RMS 0.000215807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489252 RMS 0.000107495 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03892 -0.00008 0.00023 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02300 Eigenvalues --- 0.02370 0.02529 0.02833 0.03217 0.03484 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05472 0.07200 0.07203 0.07504 Eigenvalues --- 0.07547 0.07929 0.08524 0.09190 0.09483 Eigenvalues --- 0.09508 0.10038 0.10656 0.10965 0.11805 Eigenvalues --- 0.11872 0.12667 0.14568 0.18628 0.18989 Eigenvalues --- 0.23390 0.25510 0.25892 0.25957 0.28657 Eigenvalues --- 0.29608 0.29902 0.30413 0.31511 0.31905 Eigenvalues --- 0.32030 0.32719 0.33947 0.35269 0.35273 Eigenvalues --- 0.35973 0.36063 0.37398 0.38794 0.39099 Eigenvalues --- 0.41528 0.41661 0.43833 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 0.56170 0.56164 0.17487 -0.17482 -0.15253 D63 R10 D47 D23 D42 1 0.15227 -0.12435 0.11769 -0.11765 -0.11196 RFO step: Lambda0=4.450326958D-09 Lambda=-4.60192259D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05942849 RMS(Int)= 0.03352233 Iteration 2 RMS(Cart)= 0.04548374 RMS(Int)= 0.00471394 Iteration 3 RMS(Cart)= 0.00287147 RMS(Int)= 0.00396481 Iteration 4 RMS(Cart)= 0.00000139 RMS(Int)= 0.00396481 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00396481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35631 -0.00028 0.00000 0.01688 0.01643 4.37274 R2 2.05779 -0.00001 0.00000 0.00000 0.00000 2.05778 R3 2.86303 -0.00011 0.00000 -0.00230 -0.00142 2.86162 R4 2.61417 -0.00019 0.00000 -0.00348 -0.00393 2.61024 R5 4.36468 -0.00028 0.00000 -0.05808 -0.05842 4.30626 R6 2.05776 -0.00001 0.00000 0.00027 0.00027 2.05803 R7 2.86271 -0.00009 0.00000 0.00069 0.00161 2.86432 R8 2.61368 -0.00013 0.00000 0.00106 0.00059 2.61427 R9 2.04311 -0.00001 0.00000 0.00048 0.00048 2.04359 R10 2.61217 0.00021 0.00000 0.00174 0.00122 2.61339 R11 2.62638 0.00039 0.00000 0.00222 0.00210 2.62847 R12 2.04293 0.00000 0.00000 0.00214 0.00214 2.04506 R13 2.62530 0.00049 0.00000 0.01221 0.01287 2.63817 R14 2.07562 -0.00001 0.00000 0.00003 0.00003 2.07565 R15 2.07628 0.00001 0.00000 -0.00023 -0.00023 2.07606 R16 2.94403 0.00002 0.00000 -0.00048 0.00185 2.94587 R17 2.07558 -0.00001 0.00000 0.00034 0.00034 2.07591 R18 2.07621 0.00002 0.00000 0.00048 0.00048 2.07669 R19 2.68799 0.00004 0.00000 -0.00787 -0.00822 2.67977 R20 2.68742 0.00010 0.00000 -0.00221 -0.00321 2.68422 R21 2.08438 -0.00005 0.00000 0.00954 0.00954 2.09392 R22 2.07060 -0.00023 0.00000 -0.00728 -0.00728 2.06332 R23 2.66696 0.00020 0.00000 -0.00038 -0.00134 2.66562 R24 2.05464 0.00001 0.00000 -0.00068 -0.00068 2.05396 R25 2.05468 0.00001 0.00000 -0.00102 -0.00102 2.05366 A1 1.73624 -0.00001 0.00000 0.00044 0.00075 1.73700 A2 1.64215 -0.00005 0.00000 -0.00105 -0.00231 1.63984 A3 1.70583 -0.00004 0.00000 -0.02003 -0.01919 1.68664 A4 2.02330 0.00003 0.00000 0.00111 0.00221 2.02551 A5 2.07695 0.00001 0.00000 0.00053 -0.00030 2.07666 A6 2.10403 0.00000 0.00000 0.00732 0.00684 2.11087 A7 1.73631 0.00001 0.00000 0.00107 0.00134 1.73765 A8 1.64037 -0.00005 0.00000 0.01344 0.01220 1.65257 A9 1.70388 -0.00004 0.00000 -0.00296 -0.00213 1.70176 A10 2.02356 0.00004 0.00000 -0.00165 -0.00055 2.02301 A11 2.07723 0.00001 0.00000 -0.00210 -0.00281 2.07442 A12 2.10504 -0.00001 0.00000 -0.00092 -0.00134 2.10370 A13 1.54748 -0.00002 0.00000 -0.01475 -0.01508 1.53240 A14 1.86880 0.00000 0.00000 -0.00865 -0.00829 1.86050 A15 1.80298 -0.00020 0.00000 -0.03271 -0.02833 1.77466 A16 2.21784 -0.00001 0.00000 0.01082 0.01197 2.22981 A17 2.02160 0.00005 0.00000 0.02232 0.02563 2.04723 A18 1.90502 0.00007 0.00000 -0.00203 -0.00969 1.89533 A19 1.86669 0.00001 0.00000 0.01067 0.01082 1.87750 A20 1.54461 -0.00001 0.00000 0.01075 0.01022 1.55484 A21 1.80273 -0.00017 0.00000 -0.02884 -0.02411 1.77862 A22 2.21937 -0.00002 0.00000 -0.00306 -0.00168 2.21770 A23 1.90570 0.00004 0.00000 -0.00874 -0.01556 1.89014 A24 2.02241 0.00006 0.00000 0.01482 0.01853 2.04094 A25 1.92332 0.00000 0.00000 -0.00110 -0.00100 1.92233 A26 1.88605 -0.00004 0.00000 -0.00042 -0.00033 1.88572 A27 1.96894 0.00003 0.00000 -0.00025 -0.00057 1.96838 A28 1.83796 0.00001 0.00000 0.00115 0.00110 1.83906 A29 1.93708 -0.00001 0.00000 -0.00077 -0.00050 1.93657 A30 1.90503 0.00000 0.00000 0.00153 0.00145 1.90649 A31 1.96893 0.00004 0.00000 -0.00004 -0.00041 1.96852 A32 1.92338 0.00000 0.00000 -0.00115 -0.00104 1.92234 A33 1.88573 -0.00004 0.00000 0.00188 0.00200 1.88773 A34 1.93694 -0.00001 0.00000 0.00038 0.00066 1.93760 A35 1.90518 -0.00001 0.00000 0.00008 0.00002 1.90520 A36 1.83824 0.00002 0.00000 -0.00117 -0.00122 1.83702 A37 1.86374 -0.00028 0.00000 -0.01813 -0.04383 1.81991 A38 1.86393 -0.00027 0.00000 -0.01993 -0.04721 1.81672 A39 1.87725 0.00041 0.00000 -0.00765 -0.02960 1.84765 A40 1.91823 -0.00018 0.00000 0.00567 0.01025 1.92848 A41 1.91370 -0.00014 0.00000 -0.00324 0.00291 1.91661 A42 1.91825 -0.00017 0.00000 0.00558 0.01021 1.92845 A43 1.91427 -0.00014 0.00000 -0.00877 -0.00260 1.91168 A44 1.92163 0.00022 0.00000 0.00799 0.00767 1.92931 A45 2.06848 0.00003 0.00000 0.00227 0.00292 2.07141 A46 2.09724 -0.00004 0.00000 -0.00100 -0.00131 2.09593 A47 2.09118 0.00000 0.00000 -0.00115 -0.00158 2.08960 A48 2.06902 0.00001 0.00000 -0.00245 -0.00184 2.06718 A49 2.09701 -0.00003 0.00000 0.00085 0.00055 2.09756 A50 2.09105 0.00001 0.00000 0.00009 -0.00033 2.09072 D1 -0.92980 -0.00002 0.00000 0.01198 0.01171 -0.91809 D2 3.10920 -0.00001 0.00000 0.00781 0.00613 3.11534 D3 1.09917 0.00001 0.00000 0.02833 0.03233 1.13151 D4 1.11487 0.00000 0.00000 0.01296 0.01358 1.12845 D5 -1.12931 0.00002 0.00000 0.00878 0.00801 -1.12130 D6 -3.13935 0.00003 0.00000 0.02930 0.03421 -3.10514 D7 -3.04596 -0.00001 0.00000 0.01687 0.01704 -3.02892 D8 0.99304 0.00000 0.00000 0.01270 0.01147 1.00451 D9 -1.01699 0.00002 0.00000 0.03322 0.03767 -0.97932 D10 1.21450 0.00001 0.00000 0.00202 0.00233 1.21683 D11 -0.96112 -0.00001 0.00000 0.00243 0.00257 -0.95856 D12 -2.96100 0.00000 0.00000 0.00338 0.00347 -2.95753 D13 3.00541 -0.00002 0.00000 0.00217 0.00239 3.00779 D14 0.82979 -0.00004 0.00000 0.00258 0.00262 0.83241 D15 -1.17009 -0.00003 0.00000 0.00353 0.00352 -1.16657 D16 -0.55656 0.00008 0.00000 0.02484 0.02511 -0.53145 D17 -2.73218 0.00007 0.00000 0.02525 0.02534 -2.70683 D18 1.55113 0.00007 0.00000 0.02620 0.02624 1.57738 D19 -1.14925 -0.00002 0.00000 -0.00494 -0.00373 -1.15298 D20 1.74767 -0.00006 0.00000 -0.00459 -0.00379 1.74388 D21 -2.98861 0.00002 0.00000 0.00666 0.00713 -2.98148 D22 -0.09169 -0.00002 0.00000 0.00701 0.00708 -0.08461 D23 0.58603 -0.00010 0.00000 -0.01690 -0.01689 0.56913 D24 -2.80023 -0.00014 0.00000 -0.01655 -0.01695 -2.81718 D25 -3.11104 0.00000 0.00000 0.00553 0.00722 -3.10381 D26 0.92785 0.00002 0.00000 0.00258 0.00272 0.93057 D27 -1.10121 -0.00002 0.00000 -0.01287 -0.01665 -1.11786 D28 1.12760 -0.00002 0.00000 0.00405 0.00479 1.13238 D29 -1.11670 0.00000 0.00000 0.00110 0.00028 -1.11642 D30 3.13742 -0.00005 0.00000 -0.01435 -0.01908 3.11834 D31 -0.99510 0.00001 0.00000 0.00278 0.00405 -0.99106 D32 3.04378 0.00003 0.00000 -0.00016 -0.00046 3.04332 D33 1.01472 -0.00002 0.00000 -0.01562 -0.01983 0.99490 D34 0.95934 0.00001 0.00000 0.00801 0.00784 0.96718 D35 2.95903 0.00001 0.00000 0.00856 0.00844 2.96747 D36 -1.21642 0.00000 0.00000 0.01004 0.00968 -1.20674 D37 -0.83077 0.00002 0.00000 0.00019 0.00014 -0.83064 D38 1.16891 0.00002 0.00000 0.00075 0.00074 1.16965 D39 -3.00654 0.00001 0.00000 0.00223 0.00198 -3.00456 D40 2.72720 -0.00007 0.00000 0.01265 0.01261 2.73981 D41 -1.55631 -0.00007 0.00000 0.01320 0.01321 -1.54309 D42 0.55143 -0.00008 0.00000 0.01468 0.01445 0.56588 D43 1.14879 0.00000 0.00000 0.00782 0.00671 1.15550 D44 -1.74890 0.00005 0.00000 0.01479 0.01407 -1.73482 D45 2.98711 -0.00001 0.00000 0.00665 0.00619 2.99330 D46 0.08943 0.00003 0.00000 0.01362 0.01355 0.10298 D47 -0.58342 0.00009 0.00000 -0.00606 -0.00611 -0.58952 D48 2.80209 0.00013 0.00000 0.00091 0.00125 2.80334 D49 0.00121 0.00000 0.00000 -0.00902 -0.00902 -0.00782 D50 1.77000 -0.00001 0.00000 0.01285 0.01298 1.78298 D51 -1.93842 0.00018 0.00000 0.02309 0.02066 -1.91776 D52 -1.77248 0.00003 0.00000 0.01286 0.01266 -1.75982 D53 -0.00368 0.00002 0.00000 0.03473 0.03466 0.03098 D54 2.57108 0.00021 0.00000 0.04497 0.04235 2.61343 D55 1.94185 -0.00020 0.00000 -0.05202 -0.04979 1.89206 D56 -2.57254 -0.00021 0.00000 -0.03015 -0.02779 -2.60033 D57 0.00222 -0.00003 0.00000 -0.01991 -0.02010 -0.01788 D58 2.05934 0.00002 0.00000 0.22726 0.22351 2.28285 D59 -2.56510 -0.00009 0.00000 0.20004 0.19818 -2.36692 D60 0.07540 0.00009 0.00000 0.25371 0.24974 0.32514 D61 -2.06059 0.00000 0.00000 -0.21699 -0.21370 -2.27429 D62 -0.07889 -0.00005 0.00000 -0.22238 -0.21884 -0.29773 D63 2.56704 0.00008 0.00000 -0.21881 -0.21792 2.34912 D64 0.00299 -0.00001 0.00000 -0.02247 -0.02245 -0.01946 D65 2.17118 0.00002 0.00000 -0.02372 -0.02362 2.14756 D66 -2.09356 0.00003 0.00000 -0.02487 -0.02472 -2.11828 D67 -2.16524 -0.00002 0.00000 -0.02024 -0.02032 -2.18556 D68 0.00295 0.00000 0.00000 -0.02149 -0.02150 -0.01855 D69 2.02139 0.00001 0.00000 -0.02264 -0.02259 1.99880 D70 2.09986 -0.00003 0.00000 -0.02211 -0.02223 2.07763 D71 -2.01514 -0.00001 0.00000 -0.02336 -0.02341 -2.03854 D72 0.00330 0.00000 0.00000 -0.02451 -0.02450 -0.02120 D73 0.12417 0.00014 0.00000 0.37599 0.37381 0.49798 D74 -1.96379 0.00020 0.00000 0.37059 0.37345 -1.59034 D75 2.20479 0.00013 0.00000 0.35915 0.35533 2.56011 D76 -0.12285 -0.00015 0.00000 -0.38778 -0.38550 -0.50835 D77 1.96510 -0.00022 0.00000 -0.38232 -0.38511 1.57999 D78 -2.20310 -0.00015 0.00000 -0.37447 -0.37067 -2.57377 D79 -0.00074 0.00001 0.00000 0.00782 0.00781 0.00707 D80 2.89780 -0.00004 0.00000 0.00098 0.00061 2.89841 D81 -2.89853 0.00005 0.00000 0.00745 0.00783 -2.89070 D82 0.00001 0.00000 0.00000 0.00061 0.00062 0.00063 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.691808 0.001800 NO RMS Displacement 0.101842 0.001200 NO Predicted change in Energy=-4.983976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702305 0.214949 0.075447 2 6 0 -0.679571 -2.517363 0.068592 3 6 0 1.164723 -0.464145 -1.110899 4 1 0 0.850628 0.200029 -1.904427 5 6 0 1.152322 -1.847037 -1.109393 6 1 0 0.848185 -2.497477 -1.919077 7 1 0 -0.539865 -3.596411 0.021716 8 1 0 -0.564311 1.293985 0.026330 9 6 0 -1.677526 -1.935486 -0.912708 10 1 0 -1.492815 -2.332373 -1.920087 11 1 0 -2.677308 -2.297162 -0.636032 12 6 0 -1.678964 -0.376610 -0.919193 13 1 0 -1.476352 0.013362 -1.925985 14 1 0 -2.685778 -0.015807 -0.666593 15 8 0 2.196321 -2.293814 -0.297334 16 8 0 2.196375 -0.028963 -0.285677 17 6 0 3.041895 -1.163552 -0.161520 18 1 0 3.815049 -1.159870 -0.955248 19 1 0 3.506982 -1.165849 0.826330 20 6 0 -0.395265 -0.446366 1.248616 21 6 0 -0.387231 -1.856930 1.248505 22 1 0 0.051506 0.095059 2.078452 23 1 0 0.064806 -2.394342 2.077887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732415 0.000000 3 C 2.313953 3.001387 0.000000 4 H 2.516292 3.690329 1.081420 0.000000 5 C 3.015837 2.278775 1.382949 2.216659 0.000000 6 H 3.706669 2.507041 2.210834 2.697547 1.082201 7 H 3.815199 1.089064 3.741594 4.478443 2.683880 8 H 1.088932 3.813324 2.715487 2.631847 3.755358 9 C 2.559663 1.515732 3.206634 3.454778 2.838053 10 H 3.331053 2.156486 3.347771 3.450366 2.808830 11 H 3.273766 2.129774 4.283300 4.504567 3.884939 12 C 1.514303 2.560728 2.851485 2.775254 3.196014 13 H 2.155346 3.319302 2.804934 2.334555 3.322323 14 H 2.130267 3.289854 3.901893 3.752997 4.275568 15 O 3.851608 2.907684 2.252503 3.257742 1.396059 16 O 2.931254 3.819516 1.390928 2.117505 2.252543 17 C 3.996930 3.966744 2.216814 3.114278 2.221734 18 H 4.833109 4.805480 2.744537 3.396771 2.754283 19 H 4.493164 4.464077 3.119523 4.047082 3.123374 20 C 1.381281 2.400482 2.828637 3.451341 3.149144 21 C 2.401670 1.383412 3.148841 3.962872 2.816026 22 H 2.143509 3.376205 3.424021 4.063612 3.891771 23 H 3.377369 2.146276 3.886365 4.817375 3.411888 6 7 8 9 10 6 H 0.000000 7 H 2.626978 0.000000 8 H 4.489425 4.890459 0.000000 9 C 2.776297 2.219481 3.542671 0.000000 10 H 2.346814 2.505295 4.219139 1.098385 0.000000 11 H 3.757051 2.586377 4.218983 1.098601 1.747302 12 C 3.447364 3.542594 2.219764 1.558889 2.204869 13 H 3.421670 4.207256 2.506661 2.205721 2.345800 14 H 4.496253 4.230772 2.587724 2.182271 2.891520 15 O 2.118725 3.047173 4.538518 3.938752 4.030451 16 O 3.252564 4.506460 3.077162 4.362924 4.646194 17 C 3.111386 4.333749 4.368008 4.840774 5.002229 18 H 3.394178 5.084925 5.115045 5.547230 5.520787 19 H 4.047184 4.788738 4.823506 5.522293 5.822504 20 C 3.973348 3.383633 2.133397 2.921128 3.847378 21 C 3.459787 2.134035 3.384277 2.518308 3.389445 22 H 4.830753 4.266947 2.455170 4.007455 4.926019 23 H 4.074314 2.457323 4.267134 3.491408 4.291133 11 12 13 14 15 11 H 0.000000 12 C 2.182978 0.000000 13 H 2.905993 1.098526 0.000000 14 H 2.281575 1.098936 1.746319 0.000000 15 O 4.885385 4.368089 4.632935 5.400051 0.000000 16 O 5.387046 3.942138 4.022602 4.897008 2.264881 17 C 5.849745 4.845601 4.991294 5.863331 1.418074 18 H 6.598942 5.549682 5.506153 6.607037 2.083017 19 H 6.454752 5.528452 5.813725 6.473151 2.062222 20 C 3.490711 2.520346 3.384995 3.016596 3.538268 21 C 2.998289 2.925548 3.842077 3.512926 3.042240 22 H 4.531839 3.493261 4.286786 3.878180 3.993908 23 H 3.859273 4.011790 4.919674 4.555799 3.192982 16 17 18 19 20 16 O 0.000000 17 C 1.420426 0.000000 18 H 2.085037 1.108054 0.000000 19 H 2.060767 1.091861 1.808027 0.000000 20 C 3.040539 3.783768 4.805501 3.990427 0.000000 21 C 3.517129 3.771982 4.795996 3.977527 1.410586 22 H 3.194519 3.942588 4.994240 3.885616 1.086910 23 H 3.965480 3.923371 4.978769 3.863180 2.166556 21 22 23 21 C 0.000000 22 H 2.166001 0.000000 23 H 1.086749 2.489436 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.128137 -1.368592 0.268686 2 6 0 1.092366 1.363496 0.291267 3 6 0 -0.767032 -0.686329 -0.870274 4 1 0 -0.466857 -1.340579 -1.677319 5 6 0 -0.761128 0.696516 -0.854382 6 1 0 -0.477459 1.356911 -1.663436 7 1 0 0.946598 2.442273 0.258819 8 1 0 0.994218 -2.447722 0.211096 9 6 0 2.071831 0.796888 -0.717222 10 1 0 1.863736 1.203405 -1.716167 11 1 0 3.075587 1.160581 -0.458133 12 6 0 2.080487 -0.761807 -0.740252 13 1 0 1.858222 -1.142192 -1.746564 14 1 0 3.094167 -1.120257 -0.513037 15 8 0 -1.789609 1.129580 -0.015535 16 8 0 -1.778725 -1.135241 -0.027876 17 6 0 -2.626740 -0.006212 0.126315 18 1 0 -3.416674 -0.005390 -0.650723 19 1 0 -3.070590 -0.016579 1.123837 20 6 0 0.843151 -0.721148 1.455082 21 6 0 0.828460 0.689282 1.470088 22 1 0 0.416800 -1.273452 2.288483 23 1 0 0.391741 1.215721 2.314577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9701490 0.9967718 0.9246010 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 649.6682569200 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= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_631Gd_TSopt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.005967 -0.000954 -0.002375 Ang= -0.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489882944 A.U. after 14 cycles NFock= 14 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 0.000402600 0.000371820 -0.000640920 2 6 -0.000274670 -0.000097298 0.000106571 3 6 -0.004049159 0.001581467 -0.000187661 4 1 0.000167134 -0.000031983 -0.000189935 5 6 -0.001369227 -0.001655839 -0.000898891 6 1 -0.000086778 -0.000086413 0.000078981 7 1 0.000023918 0.000049879 -0.000167494 8 1 -0.000263839 0.000015136 -0.000011188 9 6 0.000501365 0.000411861 -0.000012866 10 1 0.000009483 0.000121754 0.000078121 11 1 0.000073287 0.000023886 0.000103675 12 6 -0.000107480 -0.000501442 0.000000888 13 1 0.000048883 -0.000127756 0.000108383 14 1 0.000141431 -0.000007710 0.000075540 15 8 0.003779727 -0.002105450 -0.001684682 16 8 0.005827015 0.001863205 -0.001828487 17 6 -0.001608131 0.000421031 0.003390966 18 1 -0.002299717 0.000151610 0.000313241 19 1 -0.000717081 -0.000204878 0.000698695 20 6 -0.000322705 0.000024250 0.000760111 21 6 -0.000153617 -0.000232646 -0.000013885 22 1 0.000090755 -0.000002250 -0.000027611 23 1 0.000186807 0.000017765 -0.000051555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005827015 RMS 0.001262498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003013858 RMS 0.000580221 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00022 0.00186 0.00295 0.00414 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02833 0.03216 0.03482 Eigenvalues --- 0.03606 0.04079 0.04362 0.04639 0.05188 Eigenvalues --- 0.05189 0.05472 0.07199 0.07202 0.07503 Eigenvalues --- 0.07547 0.07930 0.08524 0.09186 0.09356 Eigenvalues --- 0.09515 0.09997 0.10656 0.10955 0.11803 Eigenvalues --- 0.11869 0.12542 0.14557 0.18546 0.18957 Eigenvalues --- 0.22664 0.25185 0.25517 0.25888 0.28319 Eigenvalues --- 0.28657 0.29880 0.30408 0.31507 0.31773 Eigenvalues --- 0.31908 0.32732 0.33951 0.35263 0.35270 Eigenvalues --- 0.35971 0.36062 0.36909 0.38791 0.39041 Eigenvalues --- 0.41428 0.41515 0.43830 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D63 1 0.56279 0.56081 0.17536 -0.17454 0.15616 D59 R10 D23 D47 D42 1 -0.15473 -0.12353 -0.11779 0.11775 -0.11204 RFO step: Lambda0=1.090400265D-05 Lambda=-1.81093117D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05539734 RMS(Int)= 0.00370577 Iteration 2 RMS(Cart)= 0.00444915 RMS(Int)= 0.00123290 Iteration 3 RMS(Cart)= 0.00000780 RMS(Int)= 0.00123289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37274 -0.00021 0.00000 -0.01246 -0.01260 4.36013 R2 2.05778 -0.00002 0.00000 -0.00006 -0.00006 2.05772 R3 2.86162 -0.00009 0.00000 0.00003 0.00031 2.86192 R4 2.61024 0.00072 0.00000 0.00270 0.00255 2.61279 R5 4.30626 -0.00024 0.00000 0.03861 0.03852 4.34478 R6 2.05803 -0.00004 0.00000 -0.00033 -0.00033 2.05770 R7 2.86432 -0.00030 0.00000 -0.00246 -0.00215 2.86216 R8 2.61427 0.00019 0.00000 -0.00097 -0.00115 2.61312 R9 2.04359 0.00007 0.00000 -0.00023 -0.00023 2.04336 R10 2.61339 0.00212 0.00000 0.00152 0.00133 2.61472 R11 2.62847 0.00301 0.00000 0.00593 0.00583 2.63430 R12 2.04506 0.00002 0.00000 -0.00138 -0.00138 2.04368 R13 2.63817 0.00186 0.00000 -0.00370 -0.00347 2.63470 R14 2.07565 -0.00011 0.00000 -0.00031 -0.00031 2.07534 R15 2.07606 -0.00005 0.00000 0.00024 0.00024 2.07630 R16 2.94587 -0.00024 0.00000 -0.00347 -0.00273 2.94314 R17 2.07591 -0.00014 0.00000 -0.00036 -0.00036 2.07555 R18 2.07669 -0.00011 0.00000 -0.00040 -0.00040 2.07629 R19 2.67977 -0.00010 0.00000 0.00536 0.00533 2.68510 R20 2.68422 -0.00072 0.00000 0.00044 0.00015 2.68436 R21 2.09392 -0.00183 0.00000 -0.00765 -0.00765 2.08627 R22 2.06332 0.00033 0.00000 0.00361 0.00361 2.06693 R23 2.66562 0.00053 0.00000 0.00270 0.00235 2.66798 R24 2.05396 0.00002 0.00000 0.00033 0.00033 2.05429 R25 2.05366 0.00003 0.00000 0.00060 0.00060 2.05426 A1 1.73700 0.00003 0.00000 -0.00006 0.00004 1.73704 A2 1.63984 -0.00013 0.00000 0.00065 0.00024 1.64008 A3 1.68664 0.00017 0.00000 0.00983 0.01011 1.69675 A4 2.02551 0.00014 0.00000 -0.00249 -0.00213 2.02337 A5 2.07666 0.00013 0.00000 0.00146 0.00118 2.07784 A6 2.11087 -0.00031 0.00000 -0.00326 -0.00339 2.10748 A7 1.73765 -0.00015 0.00000 -0.00251 -0.00243 1.73522 A8 1.65257 -0.00013 0.00000 -0.00620 -0.00660 1.64597 A9 1.70176 0.00021 0.00000 -0.00143 -0.00114 1.70061 A10 2.02301 0.00012 0.00000 0.00023 0.00056 2.02357 A11 2.07442 0.00012 0.00000 0.00323 0.00299 2.07741 A12 2.10370 -0.00022 0.00000 0.00082 0.00069 2.10439 A13 1.53240 0.00035 0.00000 0.01090 0.01077 1.54317 A14 1.86050 -0.00006 0.00000 0.00602 0.00616 1.86666 A15 1.77466 0.00044 0.00000 0.01303 0.01428 1.78893 A16 2.22981 -0.00025 0.00000 -0.00776 -0.00740 2.22241 A17 2.04723 0.00016 0.00000 -0.01635 -0.01525 2.03198 A18 1.89533 -0.00025 0.00000 0.00839 0.00595 1.90128 A19 1.87750 -0.00018 0.00000 -0.00778 -0.00775 1.86976 A20 1.55484 0.00027 0.00000 -0.00602 -0.00624 1.54860 A21 1.77862 0.00008 0.00000 0.00537 0.00690 1.78553 A22 2.21770 -0.00019 0.00000 0.00167 0.00214 2.21983 A23 1.89014 0.00008 0.00000 0.01341 0.01128 1.90142 A24 2.04094 0.00002 0.00000 -0.01083 -0.00971 2.03123 A25 1.92233 -0.00005 0.00000 0.00108 0.00111 1.92343 A26 1.88572 -0.00017 0.00000 -0.00106 -0.00103 1.88469 A27 1.96838 0.00033 0.00000 0.00133 0.00124 1.96962 A28 1.83906 0.00010 0.00000 -0.00035 -0.00036 1.83870 A29 1.93657 -0.00012 0.00000 -0.00022 -0.00014 1.93643 A30 1.90649 -0.00011 0.00000 -0.00095 -0.00099 1.90550 A31 1.96852 0.00019 0.00000 0.00107 0.00095 1.96947 A32 1.92234 -0.00004 0.00000 -0.00008 -0.00004 1.92229 A33 1.88773 -0.00012 0.00000 -0.00136 -0.00132 1.88641 A34 1.93760 -0.00007 0.00000 -0.00090 -0.00081 1.93679 A35 1.90520 -0.00005 0.00000 0.00038 0.00037 1.90557 A36 1.83702 0.00008 0.00000 0.00085 0.00083 1.83785 A37 1.81991 -0.00050 0.00000 0.03575 0.02775 1.84766 A38 1.81672 -0.00058 0.00000 0.03994 0.03122 1.84794 A39 1.84765 0.00240 0.00000 0.03195 0.02523 1.87289 A40 1.92848 -0.00160 0.00000 -0.01548 -0.01384 1.91464 A41 1.91661 -0.00023 0.00000 -0.00397 -0.00238 1.91424 A42 1.92845 -0.00175 0.00000 -0.01628 -0.01461 1.91384 A43 1.91168 -0.00001 0.00000 0.00179 0.00342 1.91510 A44 1.92931 0.00122 0.00000 0.00305 0.00289 1.93220 A45 2.07141 -0.00009 0.00000 -0.00207 -0.00186 2.06955 A46 2.09593 0.00002 0.00000 0.00041 0.00031 2.09624 A47 2.08960 0.00006 0.00000 0.00063 0.00049 2.09009 A48 2.06718 0.00011 0.00000 0.00131 0.00150 2.06869 A49 2.09756 -0.00005 0.00000 -0.00055 -0.00065 2.09691 A50 2.09072 -0.00005 0.00000 -0.00053 -0.00065 2.09007 D1 -0.91809 -0.00005 0.00000 -0.00367 -0.00374 -0.92183 D2 3.11534 0.00010 0.00000 -0.00042 -0.00098 3.11436 D3 1.13151 0.00022 0.00000 -0.01724 -0.01593 1.11557 D4 1.12845 0.00007 0.00000 -0.00609 -0.00587 1.12258 D5 -1.12130 0.00022 0.00000 -0.00284 -0.00311 -1.12441 D6 -3.10514 0.00033 0.00000 -0.01966 -0.01806 -3.12320 D7 -3.02892 -0.00024 0.00000 -0.00779 -0.00770 -3.03662 D8 1.00451 -0.00009 0.00000 -0.00454 -0.00494 0.99957 D9 -0.97932 0.00002 0.00000 -0.02136 -0.01989 -0.99922 D10 1.21683 0.00008 0.00000 0.00281 0.00292 1.21974 D11 -0.95856 0.00006 0.00000 0.00325 0.00331 -0.95525 D12 -2.95753 0.00006 0.00000 0.00304 0.00307 -2.95446 D13 3.00779 0.00007 0.00000 0.00263 0.00270 3.01049 D14 0.83241 0.00005 0.00000 0.00308 0.00309 0.83550 D15 -1.16657 0.00005 0.00000 0.00286 0.00285 -1.16371 D16 -0.53145 0.00001 0.00000 -0.00862 -0.00853 -0.53998 D17 -2.70683 -0.00001 0.00000 -0.00817 -0.00814 -2.71498 D18 1.57738 -0.00001 0.00000 -0.00839 -0.00838 1.56900 D19 -1.15298 0.00006 0.00000 0.00166 0.00205 -1.15094 D20 1.74388 0.00002 0.00000 -0.00296 -0.00271 1.74118 D21 -2.98148 -0.00011 0.00000 -0.00460 -0.00445 -2.98593 D22 -0.08461 -0.00015 0.00000 -0.00922 -0.00921 -0.09382 D23 0.56913 -0.00005 0.00000 0.00789 0.00790 0.57703 D24 -2.81718 -0.00009 0.00000 0.00326 0.00315 -2.81404 D25 -3.10381 -0.00013 0.00000 -0.00466 -0.00412 -3.10793 D26 0.93057 0.00001 0.00000 -0.00226 -0.00225 0.92832 D27 -1.11786 -0.00007 0.00000 0.00974 0.00856 -1.10930 D28 1.13238 -0.00019 0.00000 -0.00301 -0.00276 1.12962 D29 -1.11642 -0.00005 0.00000 -0.00061 -0.00089 -1.11731 D30 3.11834 -0.00014 0.00000 0.01140 0.00991 3.12825 D31 -0.99106 0.00002 0.00000 -0.00232 -0.00193 -0.99298 D32 3.04332 0.00016 0.00000 0.00008 -0.00006 3.04326 D33 0.99490 0.00007 0.00000 0.01208 0.01075 1.00564 D34 0.96718 -0.00013 0.00000 0.00024 0.00017 0.96735 D35 2.96747 -0.00013 0.00000 -0.00019 -0.00025 2.96722 D36 -1.20674 -0.00018 0.00000 -0.00127 -0.00141 -1.20815 D37 -0.83064 0.00008 0.00000 0.00624 0.00622 -0.82441 D38 1.16965 0.00008 0.00000 0.00581 0.00580 1.17545 D39 -3.00456 0.00002 0.00000 0.00473 0.00464 -2.99992 D40 2.73981 0.00000 0.00000 -0.00512 -0.00512 2.73469 D41 -1.54309 0.00000 0.00000 -0.00555 -0.00554 -1.54863 D42 0.56588 -0.00006 0.00000 -0.00663 -0.00670 0.55918 D43 1.15550 0.00009 0.00000 -0.00139 -0.00174 1.15376 D44 -1.73482 0.00007 0.00000 -0.00233 -0.00255 -1.73737 D45 2.99330 0.00008 0.00000 -0.00429 -0.00445 2.98885 D46 0.10298 0.00006 0.00000 -0.00523 -0.00526 0.09772 D47 -0.58952 0.00016 0.00000 0.00665 0.00664 -0.58288 D48 2.80334 0.00014 0.00000 0.00571 0.00582 2.80916 D49 -0.00782 -0.00001 0.00000 0.00386 0.00386 -0.00396 D50 1.78298 0.00010 0.00000 -0.00999 -0.01001 1.77297 D51 -1.91776 -0.00005 0.00000 -0.00477 -0.00553 -1.92329 D52 -1.75982 -0.00032 0.00000 -0.01236 -0.01239 -1.77221 D53 0.03098 -0.00021 0.00000 -0.02621 -0.02626 0.00472 D54 2.61343 -0.00036 0.00000 -0.02100 -0.02178 2.59165 D55 1.89206 0.00036 0.00000 0.02507 0.02569 1.91776 D56 -2.60033 0.00047 0.00000 0.01122 0.01182 -2.58851 D57 -0.01788 0.00032 0.00000 0.01643 0.01631 -0.00157 D58 2.28285 -0.00156 0.00000 -0.12188 -0.12283 2.16002 D59 -2.36692 -0.00088 0.00000 -0.10635 -0.10681 -2.47373 D60 0.32514 -0.00160 0.00000 -0.13745 -0.13848 0.18666 D61 -2.27429 0.00131 0.00000 0.11411 0.11488 -2.15941 D62 -0.29773 0.00117 0.00000 0.11283 0.11362 -0.18411 D63 2.34912 0.00095 0.00000 0.12097 0.12095 2.47007 D64 -0.01946 0.00003 0.00000 0.00744 0.00744 -0.01201 D65 2.14756 0.00007 0.00000 0.00745 0.00748 2.15504 D66 -2.11828 0.00009 0.00000 0.00820 0.00824 -2.11004 D67 -2.18556 -0.00006 0.00000 0.00519 0.00516 -2.18040 D68 -0.01855 -0.00003 0.00000 0.00520 0.00519 -0.01335 D69 1.99880 0.00000 0.00000 0.00595 0.00596 2.00476 D70 2.07763 -0.00005 0.00000 0.00631 0.00626 2.08389 D71 -2.03854 -0.00001 0.00000 0.00632 0.00630 -2.03224 D72 -0.02120 0.00001 0.00000 0.00706 0.00707 -0.01413 D73 0.49798 -0.00135 0.00000 -0.19959 -0.19988 0.29810 D74 -1.59034 0.00019 0.00000 -0.19067 -0.18962 -1.77997 D75 2.56011 -0.00013 0.00000 -0.18161 -0.18265 2.37746 D76 -0.50835 0.00161 0.00000 0.20892 0.20927 -0.29909 D77 1.57999 0.00016 0.00000 0.20052 0.19951 1.77950 D78 -2.57377 0.00054 0.00000 0.19490 0.19588 -2.37789 D79 0.00707 -0.00007 0.00000 -0.00735 -0.00735 -0.00027 D80 2.89841 -0.00005 0.00000 -0.00642 -0.00654 2.89187 D81 -2.89070 -0.00003 0.00000 -0.00271 -0.00259 -2.89329 D82 0.00063 -0.00001 0.00000 -0.00178 -0.00177 -0.00114 Item Value Threshold Converged? Maximum Force 0.003014 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.359475 0.001800 NO RMS Displacement 0.055325 0.001200 NO Predicted change in Energy=-1.194901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681279 0.212482 0.069127 2 6 0 -0.673073 -2.521084 0.067175 3 6 0 1.150850 -0.461838 -1.160571 4 1 0 0.822735 0.195583 -1.953886 5 6 0 1.148404 -1.845486 -1.162432 6 1 0 0.821036 -2.497498 -1.960734 7 1 0 -0.533877 -3.599728 0.013980 8 1 0 -0.546263 1.291698 0.016565 9 6 0 -1.684311 -1.935203 -0.896221 10 1 0 -1.519290 -2.331816 -1.906940 11 1 0 -2.680367 -2.293783 -0.602114 12 6 0 -1.682353 -0.377770 -0.901985 13 1 0 -1.502852 0.011338 -1.913280 14 1 0 -2.681512 -0.014497 -0.624657 15 8 0 2.214845 -2.301023 -0.388450 16 8 0 2.217559 -0.012409 -0.383775 17 6 0 3.014162 -1.157968 -0.117418 18 1 0 3.898551 -1.157088 -0.778240 19 1 0 3.316756 -1.160963 0.933659 20 6 0 -0.357618 -0.448418 1.239646 21 6 0 -0.353115 -1.860243 1.238955 22 1 0 0.106816 0.092147 2.060525 23 1 0 0.115697 -2.398605 2.058770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.733578 0.000000 3 C 2.307284 3.012399 0.000000 4 H 2.520898 3.701677 1.081300 0.000000 5 C 3.016572 2.299161 1.383651 2.213238 0.000000 6 H 3.704223 2.518994 2.212000 2.693090 1.081469 7 H 3.815457 1.088889 3.750230 4.485229 2.700255 8 H 1.088898 3.815225 2.709379 2.637860 3.755510 9 C 2.559398 1.514592 3.206060 3.456036 2.846610 10 H 3.328746 2.156162 3.344178 3.446017 2.812010 11 H 3.275406 2.128108 4.283237 4.505104 3.895435 12 C 1.514465 2.559631 2.846221 2.776814 3.199251 13 H 2.155313 3.320225 2.798678 2.333227 3.322759 14 H 2.129270 3.285641 3.895423 3.753763 4.279016 15 O 3.861944 2.931909 2.260720 3.259079 1.394223 16 O 2.942610 3.853902 1.394012 2.110460 2.260436 17 C 3.945784 3.935462 2.246041 3.163395 2.246284 18 H 4.854750 4.845097 2.859967 3.559846 2.860910 19 H 4.314864 4.303424 3.092851 4.049479 3.092559 20 C 1.382628 2.402112 2.834908 3.465058 3.160677 21 C 2.402577 1.382806 3.158350 3.975334 2.832214 22 H 2.145050 3.377965 3.431089 4.079061 3.902151 23 H 3.378110 2.145603 3.897020 4.830230 3.427618 6 7 8 9 10 6 H 0.000000 7 H 2.636323 0.000000 8 H 4.487451 4.891443 0.000000 9 C 2.779591 2.218696 3.541358 0.000000 10 H 2.346800 2.503713 4.216219 1.098220 0.000000 11 H 3.761273 2.586984 4.218156 1.098730 1.747031 12 C 3.446905 3.541046 2.218458 1.557445 2.203365 13 H 3.420082 4.206310 2.505730 2.203715 2.343220 14 H 4.496469 4.227775 2.583912 2.181116 2.892227 15 O 2.110304 3.066603 4.549219 3.949059 4.031194 16 O 3.257720 4.538444 3.082155 4.379992 4.654430 17 C 3.162587 4.309065 4.323823 4.825586 5.013232 18 H 3.558945 5.122551 5.136598 5.638061 5.657469 19 H 4.048760 4.649813 4.666854 5.381318 5.729507 20 C 3.978742 3.385865 2.135303 2.921056 3.846774 21 C 3.467382 2.135193 3.386189 2.517276 3.388068 22 H 4.836000 4.269518 2.458293 4.007572 4.925505 23 H 4.082119 2.458823 4.269324 3.490952 4.290047 11 12 13 14 15 11 H 0.000000 12 C 2.181069 0.000000 13 H 2.901600 1.098336 0.000000 14 H 2.279398 1.098725 1.746555 0.000000 15 O 4.899878 4.376159 4.636096 5.409095 0.000000 16 O 5.407589 3.951119 4.022612 4.904990 2.288620 17 C 5.826892 4.825092 4.999581 5.831426 1.420894 18 H 6.678717 5.636412 5.641692 6.680295 2.072533 19 H 6.293439 5.382757 5.719088 6.302536 2.064441 20 C 3.491792 2.519226 3.385835 3.010714 3.563763 21 C 2.998932 2.923735 3.842043 3.507316 3.071995 22 H 4.533288 3.492623 4.288203 3.872513 4.021011 23 H 3.861252 4.010341 4.919828 4.550729 3.225652 16 17 18 19 20 16 O 0.000000 17 C 1.420503 0.000000 18 H 2.071625 1.104006 0.000000 19 H 2.064714 1.093772 1.808065 0.000000 20 C 3.075246 3.703241 4.763304 3.755313 0.000000 21 C 3.557543 3.697499 4.758169 3.748354 1.411832 22 H 3.231218 3.841730 4.898616 3.625442 1.087084 23 H 4.009711 3.830937 4.888760 3.611705 2.167538 21 22 23 21 C 0.000000 22 H 2.167566 0.000000 23 H 1.087067 2.490769 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110624 -1.367414 0.284800 2 6 0 1.099645 1.366139 0.289047 3 6 0 -0.757313 -0.692391 -0.889387 4 1 0 -0.451858 -1.347757 -1.693379 5 6 0 -0.756299 0.691260 -0.888302 6 1 0 -0.453039 1.345332 -1.694402 7 1 0 0.957882 2.444748 0.242293 8 1 0 0.975205 -2.446657 0.233852 9 6 0 2.082893 0.783401 -0.704749 10 1 0 1.888024 1.182011 -1.709350 11 1 0 3.086758 1.142402 -0.439080 12 6 0 2.082317 -0.774017 -0.713849 13 1 0 1.873739 -1.161140 -1.720315 14 1 0 3.089512 -1.136828 -0.466616 15 8 0 -1.800129 1.144002 -0.082510 16 8 0 -1.800428 -1.144618 -0.082747 17 6 0 -2.590051 -0.000478 0.209261 18 1 0 -3.493364 -0.000873 -0.425448 19 1 0 -2.861816 -0.000063 1.268732 20 6 0 0.820637 -0.709375 1.465711 21 6 0 0.814711 0.702442 1.468230 22 1 0 0.380917 -1.252196 2.298625 23 1 0 0.369510 1.238544 2.302560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9525149 0.9972466 0.9258902 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 648.8387038300 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_631Gd_TSopt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004166 0.001370 0.001617 Ang= 0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490575512 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 0.000122035 -0.000119788 0.000092860 2 6 -0.000052768 0.000063613 0.000139901 3 6 0.001036024 -0.000369083 0.000444793 4 1 -0.000034293 -0.000000778 0.000031432 5 6 0.000772794 0.000350923 0.000256212 6 1 -0.000113472 -0.000017235 0.000084807 7 1 0.000041376 -0.000007086 0.000028776 8 1 0.000022775 0.000006309 0.000063485 9 6 -0.000033993 -0.000064599 -0.000006180 10 1 0.000024730 -0.000021686 -0.000017933 11 1 -0.000010516 -0.000006958 -0.000047680 12 6 -0.000031419 0.000077579 0.000000406 13 1 -0.000019945 0.000017196 -0.000019534 14 1 -0.000006220 0.000006395 0.000001449 15 8 -0.000726381 0.000267232 0.000125379 16 8 -0.001132737 -0.000003431 0.000135988 17 6 -0.000315239 -0.000209751 -0.001246651 18 1 0.000616328 -0.000055005 0.000278696 19 1 -0.000245164 0.000055021 -0.000130492 20 6 0.000002881 -0.000068248 -0.000162427 21 6 0.000107862 0.000097449 -0.000077019 22 1 -0.000016201 -0.000004744 0.000016226 23 1 -0.000008458 0.000006673 0.000007506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246651 RMS 0.000307354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025472 RMS 0.000155469 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00023 0.00189 0.00399 0.00460 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02371 0.02529 0.02834 0.03216 0.03486 Eigenvalues --- 0.03607 0.04079 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07200 0.07203 0.07503 Eigenvalues --- 0.07547 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09537 0.10114 0.10658 0.10961 0.11803 Eigenvalues --- 0.11867 0.12628 0.14564 0.18600 0.18979 Eigenvalues --- 0.23118 0.25514 0.25768 0.25890 0.28658 Eigenvalues --- 0.29144 0.29885 0.30412 0.31509 0.31909 Eigenvalues --- 0.31960 0.32746 0.33963 0.35267 0.35271 Eigenvalues --- 0.35972 0.36064 0.37263 0.38793 0.39083 Eigenvalues --- 0.41523 0.41586 0.43834 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 0.56290 0.56072 -0.17453 0.17449 0.15696 D59 R10 D47 D23 D42 1 -0.15621 -0.12390 0.11784 -0.11749 -0.11219 RFO step: Lambda0=6.555043614D-07 Lambda=-2.66100092D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00979846 RMS(Int)= 0.00006418 Iteration 2 RMS(Cart)= 0.00007431 RMS(Int)= 0.00002271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36013 -0.00004 0.00000 -0.02828 -0.02828 4.33185 R2 2.05772 0.00001 0.00000 0.00010 0.00010 2.05782 R3 2.86192 0.00002 0.00000 0.00111 0.00111 2.86303 R4 2.61279 -0.00015 0.00000 0.00125 0.00126 2.61405 R5 4.34478 -0.00002 0.00000 0.02126 0.02126 4.36604 R6 2.05770 0.00001 0.00000 0.00003 0.00003 2.05773 R7 2.86216 0.00002 0.00000 -0.00066 -0.00066 2.86150 R8 2.61312 -0.00007 0.00000 -0.00105 -0.00104 2.61209 R9 2.04336 -0.00001 0.00000 0.00057 0.00057 2.04393 R10 2.61472 -0.00033 0.00000 -0.00047 -0.00048 2.61424 R11 2.63430 -0.00103 0.00000 -0.00028 -0.00028 2.63402 R12 2.04368 -0.00002 0.00000 -0.00053 -0.00053 2.04315 R13 2.63470 -0.00085 0.00000 -0.00551 -0.00551 2.62919 R14 2.07534 0.00003 0.00000 0.00036 0.00036 2.07569 R15 2.07630 0.00000 0.00000 0.00013 0.00013 2.07643 R16 2.94314 0.00001 0.00000 0.00040 0.00039 2.94353 R17 2.07555 0.00002 0.00000 -0.00016 -0.00016 2.07540 R18 2.07629 0.00001 0.00000 -0.00015 -0.00015 2.07614 R19 2.68510 -0.00030 0.00000 0.00016 0.00016 2.68526 R20 2.68436 -0.00004 0.00000 -0.00084 -0.00084 2.68353 R21 2.08627 0.00033 0.00000 0.00104 0.00104 2.08731 R22 2.06693 -0.00019 0.00000 -0.00047 -0.00047 2.06645 R23 2.66798 -0.00015 0.00000 -0.00079 -0.00077 2.66720 R24 2.05429 0.00000 0.00000 -0.00006 -0.00006 2.05423 R25 2.05426 0.00000 0.00000 0.00009 0.00009 2.05435 A1 1.73704 0.00001 0.00000 -0.00101 -0.00100 1.73603 A2 1.64008 0.00005 0.00000 0.00790 0.00790 1.64798 A3 1.69675 -0.00005 0.00000 0.00630 0.00632 1.70307 A4 2.02337 -0.00002 0.00000 -0.00017 -0.00018 2.02319 A5 2.07784 -0.00003 0.00000 -0.00127 -0.00128 2.07656 A6 2.10748 0.00005 0.00000 -0.00401 -0.00409 2.10339 A7 1.73522 0.00001 0.00000 0.00074 0.00074 1.73596 A8 1.64597 0.00004 0.00000 -0.00635 -0.00635 1.63962 A9 1.70061 -0.00007 0.00000 -0.00585 -0.00583 1.69478 A10 2.02357 -0.00003 0.00000 0.00059 0.00059 2.02416 A11 2.07741 -0.00002 0.00000 0.00012 0.00010 2.07752 A12 2.10439 0.00006 0.00000 0.00415 0.00408 2.10847 A13 1.54317 0.00002 0.00000 0.00844 0.00848 1.55165 A14 1.86666 0.00000 0.00000 0.00604 0.00601 1.87268 A15 1.78893 -0.00027 0.00000 -0.00255 -0.00252 1.78641 A16 2.22241 -0.00001 0.00000 -0.00490 -0.00496 2.21745 A17 2.03198 -0.00007 0.00000 -0.00124 -0.00127 2.03071 A18 1.90128 0.00019 0.00000 -0.00077 -0.00078 1.90050 A19 1.86976 0.00003 0.00000 -0.00577 -0.00580 1.86396 A20 1.54860 -0.00002 0.00000 -0.00956 -0.00953 1.53907 A21 1.78553 -0.00022 0.00000 -0.00025 -0.00023 1.78530 A22 2.21983 0.00003 0.00000 0.00441 0.00434 2.22417 A23 1.90142 0.00010 0.00000 0.00149 0.00146 1.90288 A24 2.03123 -0.00003 0.00000 0.00296 0.00292 2.03415 A25 1.92343 0.00001 0.00000 -0.00095 -0.00092 1.92251 A26 1.88469 0.00003 0.00000 0.00228 0.00231 1.88700 A27 1.96962 -0.00006 0.00000 -0.00049 -0.00059 1.96904 A28 1.83870 -0.00002 0.00000 -0.00115 -0.00116 1.83754 A29 1.93643 0.00003 0.00000 0.00059 0.00062 1.93705 A30 1.90550 0.00002 0.00000 -0.00026 -0.00023 1.90527 A31 1.96947 -0.00004 0.00000 -0.00016 -0.00026 1.96921 A32 1.92229 0.00001 0.00000 0.00077 0.00080 1.92310 A33 1.88641 0.00002 0.00000 -0.00152 -0.00149 1.88491 A34 1.93679 0.00002 0.00000 -0.00041 -0.00038 1.93641 A35 1.90557 0.00001 0.00000 0.00027 0.00030 1.90587 A36 1.83785 -0.00001 0.00000 0.00110 0.00109 1.83894 A37 1.84766 -0.00019 0.00000 -0.00110 -0.00111 1.84654 A38 1.84794 -0.00024 0.00000 -0.00049 -0.00050 1.84744 A39 1.87289 0.00003 0.00000 -0.00002 -0.00003 1.87286 A40 1.91464 0.00033 0.00000 0.00362 0.00362 1.91825 A41 1.91424 -0.00024 0.00000 -0.00347 -0.00347 1.91077 A42 1.91384 0.00041 0.00000 0.00435 0.00434 1.91818 A43 1.91510 -0.00033 0.00000 -0.00196 -0.00196 1.91314 A44 1.93220 -0.00020 0.00000 -0.00244 -0.00244 1.92976 A45 2.06955 0.00002 0.00000 -0.00179 -0.00180 2.06775 A46 2.09624 0.00000 0.00000 0.00109 0.00110 2.09734 A47 2.09009 -0.00002 0.00000 0.00049 0.00050 2.09059 A48 2.06869 -0.00001 0.00000 0.00141 0.00139 2.07008 A49 2.09691 0.00002 0.00000 -0.00070 -0.00069 2.09622 A50 2.09007 0.00000 0.00000 -0.00008 -0.00007 2.09000 D1 -0.92183 -0.00001 0.00000 -0.00909 -0.00907 -0.93090 D2 3.11436 -0.00001 0.00000 -0.00824 -0.00826 3.10609 D3 1.11557 -0.00010 0.00000 -0.00859 -0.00859 1.10698 D4 1.12258 -0.00003 0.00000 -0.00766 -0.00763 1.11495 D5 -1.12441 -0.00002 0.00000 -0.00681 -0.00683 -1.13125 D6 -3.12320 -0.00012 0.00000 -0.00716 -0.00716 -3.13036 D7 -3.03662 0.00003 0.00000 -0.00923 -0.00920 -3.04583 D8 0.99957 0.00003 0.00000 -0.00838 -0.00840 0.99117 D9 -0.99922 -0.00006 0.00000 -0.00873 -0.00873 -1.00794 D10 1.21974 -0.00002 0.00000 -0.01231 -0.01233 1.20741 D11 -0.95525 -0.00002 0.00000 -0.01225 -0.01225 -0.96751 D12 -2.95446 -0.00002 0.00000 -0.01312 -0.01314 -2.96760 D13 3.01049 0.00001 0.00000 -0.00942 -0.00943 3.00107 D14 0.83550 0.00001 0.00000 -0.00935 -0.00935 0.82615 D15 -1.16371 0.00001 0.00000 -0.01022 -0.01023 -1.17395 D16 -0.53998 0.00000 0.00000 -0.02388 -0.02388 -0.56386 D17 -2.71498 0.00000 0.00000 -0.02381 -0.02380 -2.73877 D18 1.56900 0.00001 0.00000 -0.02469 -0.02468 1.54431 D19 -1.15094 -0.00003 0.00000 -0.00216 -0.00215 -1.15309 D20 1.74118 -0.00002 0.00000 -0.00301 -0.00300 1.73818 D21 -2.98593 0.00000 0.00000 -0.00445 -0.00446 -2.99039 D22 -0.09382 0.00001 0.00000 -0.00530 -0.00530 -0.09912 D23 0.57703 0.00001 0.00000 0.01023 0.01020 0.58723 D24 -2.81404 0.00002 0.00000 0.00938 0.00936 -2.80468 D25 -3.10793 0.00003 0.00000 -0.00727 -0.00725 -3.11518 D26 0.92832 0.00000 0.00000 -0.00712 -0.00714 0.92118 D27 -1.10930 0.00005 0.00000 -0.00792 -0.00792 -1.11722 D28 1.12962 0.00005 0.00000 -0.00658 -0.00656 1.12306 D29 -1.11731 0.00002 0.00000 -0.00642 -0.00645 -1.12376 D30 3.12825 0.00007 0.00000 -0.00722 -0.00723 3.12103 D31 -0.99298 -0.00001 0.00000 -0.00856 -0.00854 -1.00152 D32 3.04326 -0.00004 0.00000 -0.00841 -0.00843 3.03484 D33 1.00564 0.00001 0.00000 -0.00921 -0.00921 0.99644 D34 0.96735 0.00002 0.00000 -0.01186 -0.01186 0.95549 D35 2.96722 0.00002 0.00000 -0.01247 -0.01245 2.95477 D36 -1.20815 0.00003 0.00000 -0.01155 -0.01153 -1.21968 D37 -0.82441 0.00000 0.00000 -0.00954 -0.00954 -0.83395 D38 1.17545 0.00000 0.00000 -0.01014 -0.01013 1.16532 D39 -2.99992 0.00000 0.00000 -0.00922 -0.00921 -3.00913 D40 2.73469 -0.00003 0.00000 -0.02187 -0.02188 2.71280 D41 -1.54863 -0.00003 0.00000 -0.02247 -0.02248 -1.57111 D42 0.55918 -0.00003 0.00000 -0.02155 -0.02155 0.53763 D43 1.15376 0.00002 0.00000 -0.00257 -0.00258 1.15118 D44 -1.73737 0.00001 0.00000 -0.00539 -0.00540 -1.74277 D45 2.98885 -0.00002 0.00000 -0.00524 -0.00523 2.98363 D46 0.09772 -0.00003 0.00000 -0.00805 -0.00805 0.08967 D47 -0.58288 0.00001 0.00000 0.00762 0.00764 -0.57524 D48 2.80916 0.00000 0.00000 0.00480 0.00482 2.81399 D49 -0.00396 -0.00001 0.00000 0.00997 0.00997 0.00602 D50 1.77297 0.00000 0.00000 -0.00561 -0.00565 1.76732 D51 -1.92329 0.00019 0.00000 0.01233 0.01234 -1.91095 D52 -1.77221 -0.00003 0.00000 -0.00415 -0.00411 -1.77632 D53 0.00472 -0.00001 0.00000 -0.01973 -0.01973 -0.01501 D54 2.59165 0.00017 0.00000 -0.00179 -0.00175 2.58991 D55 1.91776 -0.00023 0.00000 0.00958 0.00959 1.92734 D56 -2.58851 -0.00022 0.00000 -0.00600 -0.00603 -2.59454 D57 -0.00157 -0.00003 0.00000 0.01194 0.01195 0.01038 D58 2.16002 0.00015 0.00000 -0.00254 -0.00255 2.15747 D59 -2.47373 0.00002 0.00000 0.00551 0.00554 -2.46819 D60 0.18666 0.00021 0.00000 -0.00785 -0.00784 0.17882 D61 -2.15941 -0.00014 0.00000 -0.00488 -0.00485 -2.16426 D62 -0.18411 -0.00018 0.00000 -0.01092 -0.01092 -0.19503 D63 2.47007 0.00000 0.00000 0.00543 0.00543 2.47550 D64 -0.01201 0.00001 0.00000 0.02761 0.02761 0.01560 D65 2.15504 0.00000 0.00000 0.02819 0.02818 2.18322 D66 -2.11004 0.00000 0.00000 0.02945 0.02946 -2.08058 D67 -2.18040 0.00003 0.00000 0.02878 0.02879 -2.15161 D68 -0.01335 0.00002 0.00000 0.02936 0.02936 0.01601 D69 2.00476 0.00002 0.00000 0.03062 0.03064 2.03540 D70 2.08389 0.00002 0.00000 0.02999 0.02999 2.11388 D71 -2.03224 0.00001 0.00000 0.03057 0.03056 -2.00169 D72 -0.01413 0.00001 0.00000 0.03183 0.03183 0.01770 D73 0.29810 0.00030 0.00000 0.00604 0.00604 0.30414 D74 -1.77997 -0.00040 0.00000 -0.00118 -0.00118 -1.78115 D75 2.37746 -0.00021 0.00000 0.00175 0.00176 2.37922 D76 -0.29909 -0.00031 0.00000 0.00109 0.00109 -0.29799 D77 1.77950 0.00032 0.00000 0.00784 0.00785 1.78734 D78 -2.37789 0.00014 0.00000 0.00635 0.00635 -2.37154 D79 -0.00027 -0.00001 0.00000 -0.00249 -0.00249 -0.00276 D80 2.89187 0.00000 0.00000 0.00022 0.00023 2.89210 D81 -2.89329 -0.00002 0.00000 -0.00173 -0.00174 -2.89502 D82 -0.00114 -0.00001 0.00000 0.00098 0.00098 -0.00016 Item Value Threshold Converged? Maximum Force 0.001025 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.047578 0.001800 NO RMS Displacement 0.009798 0.001200 NO Predicted change in Energy=-1.321416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668899 0.209066 0.064885 2 6 0 -0.682238 -2.523626 0.069939 3 6 0 1.146018 -0.465048 -1.162458 4 1 0 0.819296 0.184154 -1.963491 5 6 0 1.152741 -1.848429 -1.160897 6 1 0 0.822243 -2.508157 -1.951150 7 1 0 -0.545789 -3.602674 0.017493 8 1 0 -0.530135 1.287847 0.012101 9 6 0 -1.682364 -1.933577 -0.901924 10 1 0 -1.502458 -2.323018 -1.913099 11 1 0 -2.682134 -2.296120 -0.625554 12 6 0 -1.683617 -0.375937 -0.896103 13 1 0 -1.520515 0.020627 -1.907190 14 1 0 -2.678553 -0.016567 -0.599480 15 8 0 2.213912 -2.295982 -0.380292 16 8 0 2.213666 -0.007702 -0.391861 17 6 0 3.012074 -1.149833 -0.118634 18 1 0 3.900959 -1.152857 -0.774315 19 1 0 3.310684 -1.145850 0.933318 20 6 0 -0.350947 -0.450902 1.238277 21 6 0 -0.356502 -1.862314 1.239211 22 1 0 0.116772 0.087739 2.058513 23 1 0 0.107287 -2.403011 2.060410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732730 0.000000 3 C 2.292319 3.016466 0.000000 4 H 2.515881 3.704257 1.081603 0.000000 5 C 3.009021 2.310411 1.383399 2.210597 0.000000 6 H 3.697460 2.519624 2.213857 2.692342 1.081189 7 H 3.814022 1.088904 3.754889 4.486404 2.711270 8 H 1.088949 3.814946 2.694757 2.634780 3.747563 9 C 2.559834 1.514242 3.197530 3.445288 2.848182 10 H 3.319441 2.155329 3.321135 3.417454 2.800201 11 H 3.287214 2.129566 4.277363 4.494646 3.897857 12 C 1.515051 2.559017 2.843540 2.778055 3.206755 13 H 2.156349 3.329410 2.810854 2.346194 3.346136 14 H 2.128614 3.273949 3.891711 3.759755 4.283658 15 O 3.845003 2.939765 2.259314 3.256155 1.391306 16 O 2.926566 3.863858 1.393865 2.109763 2.259481 17 C 3.928085 3.945987 2.245143 3.160901 2.243093 18 H 4.841766 4.857722 2.865909 3.563479 2.861113 19 H 4.292675 4.311278 3.088940 4.045668 3.088053 20 C 1.383293 2.402281 2.829246 3.467576 3.157562 21 C 2.401510 1.382257 3.158786 3.978421 2.835230 22 H 2.146288 3.378176 3.426306 4.084036 3.896997 23 H 3.377504 2.144731 3.901479 4.836544 3.431815 6 7 8 9 10 6 H 0.000000 7 H 2.635343 0.000000 8 H 4.482514 4.890549 0.000000 9 C 2.775621 2.218787 3.541278 0.000000 10 H 2.332372 2.505976 4.205966 1.098410 0.000000 11 H 3.752708 2.585451 4.228773 1.098798 1.746462 12 C 3.455260 3.541347 2.218904 1.557651 2.204137 13 H 3.447491 4.216966 2.504073 2.203558 2.343721 14 H 4.504509 4.217759 2.586741 2.181465 2.903189 15 O 2.109350 3.079225 4.530739 3.947709 4.020154 16 O 3.258791 4.550383 3.061058 4.375867 4.635130 17 C 3.162044 4.323581 4.301933 4.823437 4.997746 18 H 3.563744 5.138300 5.119578 5.639087 5.644733 19 H 4.045785 4.663379 4.639334 5.377653 5.714381 20 C 3.972546 3.385549 2.135150 2.924288 3.842130 21 C 3.461929 2.134778 3.385183 2.519414 3.385634 22 H 4.828433 4.268946 2.458973 4.010835 4.920097 23 H 4.076129 2.457480 4.268994 3.492655 4.287942 11 12 13 14 15 11 H 0.000000 12 C 2.181131 0.000000 13 H 2.891239 1.098254 0.000000 14 H 2.279705 1.098649 1.747152 0.000000 15 O 4.902185 4.375313 4.652315 5.401850 0.000000 16 O 5.409282 3.946983 4.030029 4.896631 2.288309 17 C 5.830518 4.822125 5.011315 5.822262 1.420980 18 H 6.683284 5.639674 5.661523 6.679198 2.075600 19 H 6.298179 5.374253 5.724477 6.284561 2.061864 20 C 3.509007 2.517382 3.388834 2.997290 3.550012 21 C 3.012324 2.920637 3.847107 3.489912 3.068857 22 H 4.552018 3.490867 4.290922 3.858710 4.003485 23 H 3.873848 4.007161 4.926014 4.531118 3.225887 16 17 18 19 20 16 O 0.000000 17 C 1.420061 0.000000 18 H 2.074754 1.104555 0.000000 19 H 2.062748 1.093520 1.806788 0.000000 20 C 3.070996 3.693186 4.756256 3.739451 0.000000 21 C 3.564512 3.701172 4.762729 3.749019 1.411424 22 H 3.226516 3.828098 4.887132 3.604009 1.087052 23 H 4.023428 3.841415 4.898009 3.621124 2.167167 21 22 23 21 C 0.000000 22 H 2.167476 0.000000 23 H 1.087116 2.490770 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093045 -1.364826 0.293662 2 6 0 1.113604 1.367791 0.279740 3 6 0 -0.754951 -0.693925 -0.885120 4 1 0 -0.453280 -1.349407 -1.690852 5 6 0 -0.758043 0.689449 -0.892775 6 1 0 -0.448893 1.342925 -1.696744 7 1 0 0.978487 2.446837 0.223931 8 1 0 0.950014 -2.443547 0.252261 9 6 0 2.083592 0.768435 -0.716666 10 1 0 1.875445 1.151567 -1.724827 11 1 0 3.091892 1.130041 -0.471861 12 6 0 2.080978 -0.789128 -0.700289 13 1 0 1.887595 -1.192025 -1.703503 14 1 0 3.083163 -1.149266 -0.430190 15 8 0 -1.794966 1.145195 -0.084804 16 8 0 -1.800983 -1.143102 -0.080810 17 6 0 -2.588170 0.003061 0.207667 18 1 0 -3.495685 0.004153 -0.421981 19 1 0 -2.856155 0.006984 1.267835 20 6 0 0.810967 -0.696100 1.471260 21 6 0 0.820203 0.715266 1.462432 22 1 0 0.365839 -1.227908 2.308352 23 1 0 0.381827 1.262763 2.293031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532982 0.9985934 0.9270529 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 649.0959151654 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_631Gd_TSopt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004091 0.000175 0.001629 Ang= 0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490579891 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 -0.000195506 -0.000069698 0.000178601 2 6 0.000210069 -0.000107463 -0.000167049 3 6 0.000403278 0.000038786 -0.000415418 4 1 -0.000077989 0.000023819 0.000064652 5 6 -0.000713290 0.000038235 0.000098407 6 1 0.000047875 0.000040477 -0.000086253 7 1 -0.000086367 -0.000017807 0.000057678 8 1 0.000061946 -0.000013219 -0.000031850 9 6 -0.000147625 0.000037646 -0.000014005 10 1 -0.000000077 0.000011029 0.000014647 11 1 0.000023990 -0.000008849 0.000007383 12 6 0.000181156 0.000038739 -0.000012148 13 1 0.000006737 -0.000001982 -0.000010625 14 1 -0.000015285 -0.000000748 -0.000006945 15 8 0.000514339 0.000037682 0.000034864 16 8 -0.000352067 -0.000028553 0.000108745 17 6 0.000124176 -0.000117377 0.000187413 18 1 -0.000050730 -0.000043062 -0.000033022 19 1 0.000029466 0.000058303 0.000038231 20 6 0.000065422 0.000067670 -0.000156626 21 6 -0.000072633 0.000031890 0.000170080 22 1 0.000055834 -0.000010628 -0.000026533 23 1 -0.000012718 -0.000004888 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713290 RMS 0.000155338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449302 RMS 0.000057251 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00004 0.00081 0.00276 0.00420 Eigenvalues --- 0.01344 0.01442 0.01500 0.01601 0.02301 Eigenvalues --- 0.02370 0.02528 0.02836 0.03215 0.03502 Eigenvalues --- 0.03608 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05190 0.05473 0.07200 0.07201 0.07503 Eigenvalues --- 0.07546 0.07937 0.08524 0.09187 0.09437 Eigenvalues --- 0.09538 0.10066 0.10657 0.10958 0.11803 Eigenvalues --- 0.11868 0.12629 0.14564 0.18599 0.18975 Eigenvalues --- 0.23115 0.25512 0.25744 0.25891 0.28657 Eigenvalues --- 0.29152 0.29885 0.30412 0.31509 0.31907 Eigenvalues --- 0.31951 0.32733 0.33956 0.35267 0.35271 Eigenvalues --- 0.35972 0.36063 0.37224 0.38793 0.39077 Eigenvalues --- 0.41525 0.41574 0.43833 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D59 1 0.56218 0.56106 -0.17542 0.17482 -0.15403 D63 R10 D47 D23 D42 1 0.15377 -0.12386 0.11813 -0.11732 -0.11220 RFO step: Lambda0=4.194183091D-10 Lambda=-1.87343666D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01592017 RMS(Int)= 0.00016664 Iteration 2 RMS(Cart)= 0.00020262 RMS(Int)= 0.00005004 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33185 -0.00005 0.00000 0.02688 0.02687 4.35872 R2 2.05782 0.00000 0.00000 -0.00030 -0.00030 2.05751 R3 2.86303 -0.00007 0.00000 -0.00134 -0.00131 2.86172 R4 2.61405 -0.00011 0.00000 -0.00247 -0.00250 2.61155 R5 4.36604 -0.00001 0.00000 -0.02850 -0.02850 4.33754 R6 2.05773 0.00000 0.00000 0.00030 0.00030 2.05803 R7 2.86150 0.00007 0.00000 0.00121 0.00124 2.86274 R8 2.61209 0.00010 0.00000 0.00238 0.00236 2.61445 R9 2.04393 -0.00001 0.00000 -0.00071 -0.00071 2.04322 R10 2.61424 -0.00004 0.00000 -0.00004 -0.00005 2.61420 R11 2.63402 -0.00008 0.00000 -0.00294 -0.00293 2.63109 R12 2.04315 0.00002 0.00000 0.00075 0.00075 2.04390 R13 2.62919 0.00045 0.00000 0.00561 0.00561 2.63480 R14 2.07569 -0.00002 0.00000 0.00038 0.00038 2.07607 R15 2.07643 -0.00002 0.00000 -0.00050 -0.00050 2.07592 R16 2.94353 0.00003 0.00000 -0.00001 0.00006 2.94359 R17 2.07540 0.00001 0.00000 -0.00045 -0.00045 2.07495 R18 2.07614 0.00001 0.00000 0.00050 0.00050 2.07665 R19 2.68526 -0.00005 0.00000 -0.00219 -0.00220 2.68306 R20 2.68353 0.00013 0.00000 0.00214 0.00213 2.68566 R21 2.08731 -0.00002 0.00000 -0.00003 -0.00003 2.08728 R22 2.06645 0.00004 0.00000 0.00011 0.00011 2.06657 R23 2.66720 0.00001 0.00000 0.00010 0.00006 2.66726 R24 2.05423 0.00000 0.00000 0.00019 0.00019 2.05442 R25 2.05435 0.00000 0.00000 -0.00024 -0.00024 2.05411 A1 1.73603 -0.00004 0.00000 -0.00476 -0.00474 1.73129 A2 1.64798 -0.00001 0.00000 0.00227 0.00220 1.65018 A3 1.70307 0.00000 0.00000 -0.00483 -0.00479 1.69828 A4 2.02319 0.00000 0.00000 0.00311 0.00318 2.02637 A5 2.07656 -0.00001 0.00000 0.00197 0.00193 2.07848 A6 2.10339 0.00003 0.00000 -0.00198 -0.00204 2.10135 A7 1.73596 0.00006 0.00000 0.00544 0.00546 1.74142 A8 1.63962 -0.00001 0.00000 -0.00206 -0.00213 1.63749 A9 1.69478 -0.00002 0.00000 0.00349 0.00354 1.69832 A10 2.02416 0.00002 0.00000 -0.00292 -0.00285 2.02131 A11 2.07752 -0.00001 0.00000 -0.00214 -0.00218 2.07534 A12 2.10847 -0.00003 0.00000 0.00232 0.00226 2.11073 A13 1.55165 -0.00002 0.00000 -0.00619 -0.00611 1.54554 A14 1.87268 -0.00001 0.00000 -0.00752 -0.00759 1.86509 A15 1.78641 -0.00011 0.00000 -0.01089 -0.01087 1.77555 A16 2.21745 0.00003 0.00000 0.00650 0.00634 2.22379 A17 2.03071 0.00001 0.00000 0.00339 0.00324 2.03396 A18 1.90050 0.00002 0.00000 0.00336 0.00333 1.90383 A19 1.86396 0.00003 0.00000 0.00759 0.00752 1.87148 A20 1.53907 0.00004 0.00000 0.00744 0.00751 1.54658 A21 1.78530 0.00005 0.00000 0.00768 0.00772 1.79302 A22 2.22417 -0.00004 0.00000 -0.00539 -0.00556 2.21861 A23 1.90288 -0.00009 0.00000 -0.00417 -0.00418 1.89870 A24 2.03415 0.00006 0.00000 -0.00222 -0.00235 2.03180 A25 1.92251 0.00000 0.00000 -0.00257 -0.00251 1.92000 A26 1.88700 0.00000 0.00000 0.00286 0.00291 1.88991 A27 1.96904 -0.00003 0.00000 -0.00096 -0.00115 1.96789 A28 1.83754 0.00000 0.00000 -0.00041 -0.00044 1.83710 A29 1.93705 0.00001 0.00000 -0.00004 0.00001 1.93706 A30 1.90527 0.00002 0.00000 0.00130 0.00136 1.90663 A31 1.96921 0.00003 0.00000 0.00073 0.00055 1.96976 A32 1.92310 0.00000 0.00000 0.00257 0.00263 1.92573 A33 1.88491 -0.00001 0.00000 -0.00275 -0.00270 1.88221 A34 1.93641 -0.00001 0.00000 -0.00003 0.00002 1.93644 A35 1.90587 -0.00002 0.00000 -0.00110 -0.00105 1.90482 A36 1.83894 0.00000 0.00000 0.00042 0.00040 1.83933 A37 1.84654 0.00003 0.00000 0.00143 0.00143 1.84797 A38 1.84744 0.00013 0.00000 -0.00148 -0.00149 1.84595 A39 1.87286 -0.00009 0.00000 -0.00080 -0.00082 1.87204 A40 1.91825 -0.00003 0.00000 -0.00072 -0.00072 1.91754 A41 1.91077 0.00008 0.00000 0.00305 0.00306 1.91383 A42 1.91818 -0.00001 0.00000 -0.00042 -0.00042 1.91777 A43 1.91314 0.00003 0.00000 -0.00185 -0.00185 1.91129 A44 1.92976 0.00002 0.00000 0.00071 0.00071 1.93047 A45 2.06775 0.00004 0.00000 0.00121 0.00116 2.06891 A46 2.09734 -0.00002 0.00000 0.00048 0.00050 2.09784 A47 2.09059 -0.00002 0.00000 -0.00053 -0.00051 2.09007 A48 2.07008 -0.00004 0.00000 -0.00118 -0.00124 2.06884 A49 2.09622 0.00001 0.00000 -0.00082 -0.00081 2.09541 A50 2.09000 0.00003 0.00000 0.00037 0.00038 2.09038 D1 -0.93090 0.00000 0.00000 -0.01084 -0.01083 -0.94172 D2 3.10609 -0.00002 0.00000 -0.01374 -0.01365 3.09245 D3 1.10698 0.00000 0.00000 -0.00979 -0.00979 1.09719 D4 1.11495 0.00000 0.00000 -0.00795 -0.00788 1.10706 D5 -1.13125 -0.00003 0.00000 -0.01085 -0.01070 -1.14195 D6 -3.13036 0.00000 0.00000 -0.00690 -0.00685 -3.13720 D7 -3.04583 0.00003 0.00000 -0.01035 -0.01035 -3.05618 D8 0.99117 0.00000 0.00000 -0.01324 -0.01317 0.97800 D9 -1.00794 0.00003 0.00000 -0.00930 -0.00931 -1.01726 D10 1.20741 0.00003 0.00000 -0.02726 -0.02726 1.18015 D11 -0.96751 0.00001 0.00000 -0.02973 -0.02972 -0.99722 D12 -2.96760 0.00001 0.00000 -0.03006 -0.03007 -2.99768 D13 3.00107 -0.00002 0.00000 -0.03086 -0.03087 2.97019 D14 0.82615 -0.00003 0.00000 -0.03333 -0.03333 0.79282 D15 -1.17395 -0.00003 0.00000 -0.03366 -0.03368 -1.20763 D16 -0.56386 0.00003 0.00000 -0.02258 -0.02258 -0.58644 D17 -2.73877 0.00002 0.00000 -0.02505 -0.02503 -2.76381 D18 1.54431 0.00002 0.00000 -0.02538 -0.02539 1.51893 D19 -1.15309 -0.00004 0.00000 -0.00507 -0.00504 -1.15814 D20 1.73818 -0.00003 0.00000 0.00001 0.00004 1.73822 D21 -2.99039 0.00001 0.00000 0.00292 0.00291 -2.98748 D22 -0.09912 0.00002 0.00000 0.00800 0.00800 -0.09112 D23 0.58723 -0.00005 0.00000 -0.00585 -0.00588 0.58135 D24 -2.80468 -0.00004 0.00000 -0.00076 -0.00079 -2.80547 D25 -3.11518 0.00000 0.00000 -0.01375 -0.01383 -3.12901 D26 0.92118 0.00002 0.00000 -0.01223 -0.01225 0.90893 D27 -1.11722 -0.00006 0.00000 -0.01221 -0.01222 -1.12944 D28 1.12306 -0.00002 0.00000 -0.01118 -0.01131 1.11175 D29 -1.12376 -0.00001 0.00000 -0.00966 -0.00973 -1.13349 D30 3.12103 -0.00009 0.00000 -0.00964 -0.00970 3.11132 D31 -1.00152 0.00001 0.00000 -0.01370 -0.01377 -1.01529 D32 3.03484 0.00003 0.00000 -0.01218 -0.01219 3.02265 D33 0.99644 -0.00005 0.00000 -0.01217 -0.01216 0.98428 D34 0.95549 0.00003 0.00000 -0.02959 -0.02960 0.92589 D35 2.95477 0.00003 0.00000 -0.02986 -0.02984 2.92493 D36 -1.21968 0.00004 0.00000 -0.02687 -0.02686 -1.24654 D37 -0.83395 -0.00004 0.00000 -0.03414 -0.03415 -0.86810 D38 1.16532 -0.00004 0.00000 -0.03441 -0.03439 1.13094 D39 -3.00913 -0.00003 0.00000 -0.03142 -0.03141 -3.04053 D40 2.71280 -0.00001 0.00000 -0.02632 -0.02634 2.68646 D41 -1.57111 -0.00001 0.00000 -0.02659 -0.02658 -1.59769 D42 0.53763 0.00000 0.00000 -0.02360 -0.02360 0.51403 D43 1.15118 -0.00005 0.00000 -0.00445 -0.00448 1.14670 D44 -1.74277 -0.00003 0.00000 0.00289 0.00285 -1.73992 D45 2.98363 0.00001 0.00000 0.00348 0.00349 2.98712 D46 0.08967 0.00003 0.00000 0.01082 0.01082 0.10049 D47 -0.57524 -0.00002 0.00000 -0.00470 -0.00466 -0.57990 D48 2.81399 0.00001 0.00000 0.00264 0.00267 2.81666 D49 0.00602 0.00002 0.00000 0.01580 0.01580 0.02182 D50 1.76732 0.00008 0.00000 0.02967 0.02959 1.79691 D51 -1.91095 -0.00002 0.00000 0.00524 0.00523 -1.90572 D52 -1.77632 0.00003 0.00000 0.02729 0.02738 -1.74894 D53 -0.01501 0.00010 0.00000 0.04116 0.04116 0.02615 D54 2.58991 0.00000 0.00000 0.01673 0.01680 2.60671 D55 1.92734 -0.00010 0.00000 0.00120 0.00121 1.92855 D56 -2.59454 -0.00004 0.00000 0.01507 0.01499 -2.57954 D57 0.01038 -0.00014 0.00000 -0.00936 -0.00936 0.00101 D58 2.15747 0.00004 0.00000 -0.00210 -0.00214 2.15533 D59 -2.46819 -0.00003 0.00000 -0.01393 -0.01392 -2.48211 D60 0.17882 0.00009 0.00000 0.01015 0.01017 0.18899 D61 -2.16426 0.00009 0.00000 -0.00636 -0.00631 -2.17058 D62 -0.19503 0.00012 0.00000 0.00417 0.00415 -0.19089 D63 2.47550 0.00000 0.00000 -0.01829 -0.01831 2.45720 D64 0.01560 -0.00002 0.00000 0.03408 0.03408 0.04967 D65 2.18322 -0.00001 0.00000 0.03800 0.03798 2.22120 D66 -2.08058 -0.00001 0.00000 0.03784 0.03785 -2.04273 D67 -2.15161 -0.00001 0.00000 0.03822 0.03823 -2.11338 D68 0.01601 0.00001 0.00000 0.04213 0.04213 0.05814 D69 2.03540 0.00000 0.00000 0.04198 0.04201 2.07741 D70 2.11388 -0.00002 0.00000 0.03797 0.03796 2.15183 D71 -2.00169 -0.00001 0.00000 0.04189 0.04186 -1.95983 D72 0.01770 -0.00001 0.00000 0.04173 0.04173 0.05943 D73 0.30414 -0.00009 0.00000 0.00222 0.00223 0.30637 D74 -1.78115 -0.00002 0.00000 0.00361 0.00362 -1.77753 D75 2.37922 -0.00007 0.00000 0.00123 0.00122 2.38044 D76 -0.29799 -0.00002 0.00000 -0.00743 -0.00743 -0.30543 D77 1.78734 -0.00011 0.00000 -0.00901 -0.00902 1.77833 D78 -2.37154 -0.00007 0.00000 -0.00960 -0.00960 -2.38113 D79 -0.00276 0.00005 0.00000 0.01914 0.01914 0.01638 D80 2.89210 0.00002 0.00000 0.01165 0.01165 2.90376 D81 -2.89502 0.00004 0.00000 0.01393 0.01393 -2.88110 D82 -0.00016 0.00001 0.00000 0.00644 0.00644 0.00628 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.073649 0.001800 NO RMS Displacement 0.015920 0.001200 NO Predicted change in Energy=-9.743458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669103 0.212467 0.067362 2 6 0 -0.682574 -2.520197 0.066791 3 6 0 1.148660 -0.477735 -1.173395 4 1 0 0.811290 0.165204 -1.974556 5 6 0 1.149098 -1.860898 -1.149281 6 1 0 0.831557 -2.527555 -1.939576 7 1 0 -0.556812 -3.600931 0.019330 8 1 0 -0.520200 1.289491 0.009846 9 6 0 -1.673508 -1.927723 -0.913996 10 1 0 -1.467769 -2.299575 -1.927080 11 1 0 -2.673930 -2.306792 -0.664527 12 6 0 -1.692542 -0.370438 -0.884516 13 1 0 -1.555239 0.043010 -1.892406 14 1 0 -2.685743 -0.028316 -0.561839 15 8 0 2.213914 -2.295935 -0.361302 16 8 0 2.210611 -0.008764 -0.404721 17 6 0 3.011689 -1.147009 -0.117584 18 1 0 3.897842 -1.158618 -0.776833 19 1 0 3.313915 -1.125219 0.933178 20 6 0 -0.345111 -0.449081 1.236649 21 6 0 -0.361786 -1.860433 1.239775 22 1 0 0.130984 0.086645 2.054100 23 1 0 0.096260 -2.403770 2.062282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732697 0.000000 3 C 2.306538 3.010503 0.000000 4 H 2.522543 3.689187 1.081225 0.000000 5 C 3.014119 2.295328 1.383373 2.213658 0.000000 6 H 3.713153 2.513594 2.211188 2.693062 1.081588 7 H 3.815353 1.089061 3.753076 4.475607 2.702499 8 H 1.088789 3.813572 2.703376 2.640974 3.749011 9 C 2.559748 1.514898 3.183455 3.417507 2.833184 10 H 3.305453 2.154234 3.276101 3.357305 2.765032 11 H 3.301766 2.132104 4.268090 4.469194 3.879350 12 C 1.514357 2.558609 2.857865 2.782854 3.219704 13 H 2.157462 3.342159 2.845913 2.371105 3.389770 14 H 2.126196 3.258424 3.908788 3.776567 4.290624 15 O 3.845467 2.936529 2.258343 3.259931 1.394275 16 O 2.926526 3.860070 1.392312 2.110153 2.260880 17 C 3.928181 3.945532 2.243556 3.164175 2.245724 18 H 4.842471 4.852403 2.859872 3.565648 2.861382 19 H 4.289927 4.320708 3.089533 4.047621 3.092618 20 C 1.381973 2.402493 2.835575 3.467917 3.149373 21 C 2.401231 1.383506 3.164915 3.976334 2.826722 22 H 2.145483 3.377410 3.430876 4.086448 3.884730 23 H 3.377896 2.145257 3.909829 4.838074 3.423057 6 7 8 9 10 6 H 0.000000 7 H 2.630023 0.000000 8 H 4.494145 4.890568 0.000000 9 C 2.772538 2.217595 3.540350 0.000000 10 H 2.310635 2.512346 4.187000 1.098609 0.000000 11 H 3.736701 2.573839 4.245773 1.098532 1.746115 12 C 3.483875 3.541596 2.220279 1.557680 2.204321 13 H 3.508109 4.234371 2.498717 2.203421 2.344474 14 H 4.529432 4.199247 2.598658 2.180913 2.916497 15 O 2.110808 3.086231 4.524203 3.943742 4.000808 16 O 3.256053 4.554351 3.051992 4.362126 4.593024 17 C 3.158882 4.332976 4.292669 4.816104 4.966712 18 H 3.553599 5.142248 5.111868 5.625858 5.604876 19 H 4.047389 4.684740 4.624262 5.378703 5.694268 20 C 3.974042 3.385386 2.135025 2.928531 3.833258 21 C 3.460837 2.134679 3.385239 2.522672 3.383048 22 H 4.824344 4.267501 2.459645 4.015404 4.909160 23 H 4.070732 2.456288 4.269976 3.495273 4.286264 11 12 13 14 15 11 H 0.000000 12 C 2.181967 0.000000 13 H 2.877625 1.098014 0.000000 14 H 2.280819 1.098916 1.747437 0.000000 15 O 4.897253 4.386535 4.692703 5.402680 0.000000 16 O 5.404366 3.949128 4.049384 4.898913 2.287586 17 C 5.828422 4.829186 5.042120 5.823192 1.419814 18 H 6.672264 5.646700 5.694252 6.683367 2.074070 19 H 6.308967 5.379434 5.749552 6.279663 2.063069 20 C 3.533972 2.514179 3.390804 2.981637 3.537362 21 C 3.028468 2.916095 3.854606 3.464570 3.063876 22 H 4.581159 3.488500 4.291872 3.845817 3.981137 23 H 3.888296 4.002233 4.934951 4.502037 3.220225 16 17 18 19 20 16 O 0.000000 17 C 1.421188 0.000000 18 H 2.075423 1.104541 0.000000 19 H 2.062456 1.093579 1.807270 0.000000 20 C 3.069151 3.686347 4.749758 3.733327 0.000000 21 C 3.570752 3.705634 4.764838 3.761026 1.411454 22 H 3.221762 3.812686 4.873816 3.585544 1.087150 23 H 4.036414 3.851103 4.905406 3.641823 2.167323 21 22 23 21 C 0.000000 22 H 2.167270 0.000000 23 H 1.086986 2.490670 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096316 -1.365259 0.297378 2 6 0 1.109623 1.367324 0.276298 3 6 0 -0.755667 -0.683933 -0.896803 4 1 0 -0.440935 -1.332807 -1.702380 5 6 0 -0.755500 0.699370 -0.882876 6 1 0 -0.460352 1.360140 -1.686681 7 1 0 0.982519 2.447698 0.224434 8 1 0 0.945911 -2.442655 0.252009 9 6 0 2.072605 0.767490 -0.727586 10 1 0 1.838428 1.131901 -1.737193 11 1 0 3.079629 1.148230 -0.509158 12 6 0 2.092543 -0.789539 -0.687182 13 1 0 1.926962 -1.210378 -1.687738 14 1 0 3.094446 -1.129429 -0.390062 15 8 0 -1.797750 1.140363 -0.068480 16 8 0 -1.795549 -1.147066 -0.095126 17 6 0 -2.588293 -0.006613 0.206041 18 1 0 -3.492641 0.000278 -0.428087 19 1 0 -2.860838 -0.020616 1.265020 20 6 0 0.805312 -0.695068 1.470411 21 6 0 0.821994 0.716266 1.462670 22 1 0 0.352429 -1.224684 2.304856 23 1 0 0.387240 1.265717 2.293713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538797 0.9991230 0.9275289 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 649.1685299915 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_631Gd_TSopt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000770 0.000263 -0.000973 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490553392 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.000079423 0.000111801 -0.000372546 2 6 -0.000147017 0.000024963 0.000376057 3 6 -0.000708028 0.000053242 0.000442841 4 1 0.000202091 -0.000048768 -0.000115771 5 6 0.001179194 -0.000012542 -0.000097839 6 1 -0.000167954 -0.000051122 0.000134674 7 1 0.000161471 0.000037271 -0.000085139 8 1 -0.000144125 0.000038848 0.000075129 9 6 0.000182952 0.000104560 -0.000029421 10 1 -0.000127545 -0.000000050 -0.000008734 11 1 -0.000024931 0.000052136 0.000150310 12 6 -0.000218029 -0.000065473 0.000033153 13 1 0.000129642 -0.000024928 -0.000021703 14 1 -0.000007477 0.000002741 -0.000132693 15 8 -0.000687931 -0.000176076 -0.000081737 16 8 0.000453371 -0.000104319 -0.000088779 17 6 -0.000175786 0.000332546 -0.000210180 18 1 0.000047594 0.000113796 0.000046584 19 1 -0.000049962 -0.000128189 -0.000024379 20 6 0.000093407 -0.000116626 0.000409088 21 6 -0.000034240 -0.000099007 -0.000421528 22 1 -0.000014284 -0.000021266 -0.000013174 23 1 -0.000021836 -0.000023538 0.000035788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179194 RMS 0.000243920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588168 RMS 0.000086030 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 -0.00002 0.00070 0.00323 0.00465 Eigenvalues --- 0.01345 0.01443 0.01500 0.01602 0.02302 Eigenvalues --- 0.02375 0.02529 0.02836 0.03216 0.03517 Eigenvalues --- 0.03612 0.04079 0.04362 0.04646 0.05188 Eigenvalues --- 0.05190 0.05473 0.07200 0.07201 0.07504 Eigenvalues --- 0.07546 0.07937 0.08524 0.09186 0.09447 Eigenvalues --- 0.09540 0.10064 0.10657 0.10962 0.11802 Eigenvalues --- 0.11867 0.12631 0.14564 0.18592 0.18974 Eigenvalues --- 0.23106 0.25510 0.25734 0.25886 0.28655 Eigenvalues --- 0.29158 0.29885 0.30411 0.31509 0.31907 Eigenvalues --- 0.31947 0.32733 0.33957 0.35267 0.35271 Eigenvalues --- 0.35973 0.36063 0.37229 0.38794 0.39079 Eigenvalues --- 0.41541 0.41570 0.43833 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D63 1 -0.56201 -0.56111 -0.17554 0.17489 -0.15369 D59 R10 D47 D23 D42 1 0.15353 0.12384 -0.11836 0.11714 0.11252 RFO step: Lambda0=2.995138574D-08 Lambda=-1.07479840D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07332647 RMS(Int)= 0.00319672 Iteration 2 RMS(Cart)= 0.00411177 RMS(Int)= 0.00088221 Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00088220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35872 0.00003 0.00000 0.08226 0.08221 4.44094 R2 2.05751 0.00001 0.00000 0.00019 0.00019 2.05770 R3 2.86172 0.00005 0.00000 -0.00176 -0.00187 2.85985 R4 2.61155 0.00033 0.00000 -0.00355 -0.00324 2.60830 R5 4.33754 0.00006 0.00000 -0.06932 -0.06946 4.26808 R6 2.05803 -0.00001 0.00000 -0.00019 -0.00019 2.05784 R7 2.86274 0.00001 0.00000 0.00156 0.00146 2.86421 R8 2.61445 -0.00030 0.00000 0.00352 0.00376 2.61821 R9 2.04322 -0.00001 0.00000 -0.00157 -0.00157 2.04165 R10 2.61420 0.00006 0.00000 -0.00069 -0.00150 2.61270 R11 2.63109 0.00008 0.00000 -0.01364 -0.01356 2.61752 R12 2.04390 -0.00002 0.00000 0.00083 0.00083 2.04474 R13 2.63480 -0.00059 0.00000 0.00743 0.00701 2.64181 R14 2.07607 -0.00002 0.00000 -0.00140 -0.00140 2.07466 R15 2.07592 0.00004 0.00000 -0.00020 -0.00020 2.07573 R16 2.94359 -0.00011 0.00000 0.00084 0.00058 2.94417 R17 2.07495 0.00003 0.00000 0.00153 0.00153 2.07647 R18 2.07665 -0.00003 0.00000 0.00013 0.00013 2.07678 R19 2.68306 0.00017 0.00000 -0.00479 -0.00456 2.67850 R20 2.68566 -0.00027 0.00000 0.00824 0.00882 2.69448 R21 2.08728 0.00001 0.00000 -0.00162 -0.00162 2.08566 R22 2.06657 -0.00004 0.00000 0.00139 0.00139 2.06796 R23 2.66726 0.00001 0.00000 0.00001 0.00058 2.66785 R24 2.05442 -0.00003 0.00000 0.00057 0.00057 2.05499 R25 2.05411 0.00003 0.00000 -0.00013 -0.00013 2.05398 A1 1.73129 0.00005 0.00000 0.01263 0.01295 1.74424 A2 1.65018 0.00004 0.00000 -0.03506 -0.03559 1.61459 A3 1.69828 -0.00005 0.00000 -0.01853 -0.01796 1.68032 A4 2.02637 -0.00001 0.00000 -0.00407 -0.00327 2.02310 A5 2.07848 0.00002 0.00000 0.00033 0.00046 2.07894 A6 2.10135 -0.00002 0.00000 0.02098 0.01907 2.12042 A7 1.74142 -0.00007 0.00000 -0.01544 -0.01508 1.72634 A8 1.63749 0.00002 0.00000 0.03092 0.03047 1.66796 A9 1.69832 0.00002 0.00000 0.02724 0.02776 1.72608 A10 2.02131 0.00002 0.00000 0.00192 0.00271 2.02402 A11 2.07534 0.00000 0.00000 0.00025 0.00034 2.07567 A12 2.11073 -0.00001 0.00000 -0.02028 -0.02224 2.08848 A13 1.54554 0.00004 0.00000 -0.03835 -0.03749 1.50806 A14 1.86509 0.00004 0.00000 -0.01940 -0.02127 1.84382 A15 1.77555 0.00009 0.00000 0.02887 0.03024 1.80578 A16 2.22379 -0.00003 0.00000 0.01046 0.00962 2.23340 A17 2.03396 0.00001 0.00000 0.00103 0.00141 2.03536 A18 1.90383 -0.00006 0.00000 0.00635 0.00608 1.90992 A19 1.87148 -0.00006 0.00000 0.02035 0.01874 1.89022 A20 1.54658 -0.00003 0.00000 0.03236 0.03312 1.57970 A21 1.79302 -0.00011 0.00000 -0.00905 -0.00774 1.78528 A22 2.21861 0.00001 0.00000 -0.01291 -0.01355 2.20506 A23 1.89870 0.00015 0.00000 -0.00013 -0.00090 1.89781 A24 2.03180 -0.00006 0.00000 -0.01324 -0.01313 2.01866 A25 1.92000 0.00000 0.00000 0.00566 0.00724 1.92724 A26 1.88991 -0.00005 0.00000 -0.01096 -0.00962 1.88028 A27 1.96789 0.00011 0.00000 0.00295 -0.00175 1.96614 A28 1.83710 0.00003 0.00000 0.00534 0.00464 1.84174 A29 1.93706 -0.00006 0.00000 -0.00209 -0.00081 1.93625 A30 1.90663 -0.00004 0.00000 -0.00109 0.00039 1.90702 A31 1.96976 -0.00007 0.00000 0.00168 -0.00287 1.96689 A32 1.92573 0.00000 0.00000 -0.00699 -0.00554 1.92019 A33 1.88221 0.00006 0.00000 0.00909 0.01047 1.89268 A34 1.93644 0.00002 0.00000 0.00165 0.00282 1.93926 A35 1.90482 0.00000 0.00000 -0.00005 0.00147 1.90629 A36 1.83933 -0.00001 0.00000 -0.00555 -0.00623 1.83310 A37 1.84797 -0.00010 0.00000 0.01263 0.00981 1.85778 A38 1.84595 -0.00013 0.00000 0.00821 0.00655 1.85251 A39 1.87204 0.00013 0.00000 0.00623 0.00505 1.87708 A40 1.91754 0.00008 0.00000 -0.00176 -0.00141 1.91613 A41 1.91383 -0.00015 0.00000 0.00667 0.00690 1.92073 A42 1.91777 -0.00006 0.00000 -0.00052 -0.00011 1.91766 A43 1.91129 0.00002 0.00000 -0.00699 -0.00684 1.90444 A44 1.93047 -0.00001 0.00000 -0.00334 -0.00337 1.92711 A45 2.06891 -0.00011 0.00000 0.00679 0.00591 2.07481 A46 2.09784 0.00006 0.00000 -0.00540 -0.00497 2.09286 A47 2.09007 0.00004 0.00000 -0.00095 -0.00049 2.08958 A48 2.06884 0.00010 0.00000 -0.00619 -0.00713 2.06170 A49 2.09541 -0.00005 0.00000 0.00551 0.00596 2.10137 A50 2.09038 -0.00004 0.00000 0.00135 0.00183 2.09221 D1 -0.94172 0.00000 0.00000 0.06237 0.06283 -0.87889 D2 3.09245 0.00001 0.00000 0.06948 0.06911 -3.12163 D3 1.09719 0.00002 0.00000 0.05721 0.05764 1.15483 D4 1.10706 0.00000 0.00000 0.05254 0.05363 1.16069 D5 -1.14195 0.00001 0.00000 0.05965 0.05990 -1.08204 D6 -3.13720 0.00002 0.00000 0.04738 0.04843 -3.08877 D7 -3.05618 -0.00002 0.00000 0.06384 0.06407 -2.99211 D8 0.97800 -0.00001 0.00000 0.07095 0.07034 1.04834 D9 -1.01726 0.00000 0.00000 0.05868 0.05887 -0.95839 D10 1.18015 -0.00001 0.00000 0.09739 0.09651 1.27666 D11 -0.99722 0.00000 0.00000 0.09935 0.09917 -0.89806 D12 -2.99768 -0.00002 0.00000 0.10456 0.10371 -2.89397 D13 2.97019 0.00006 0.00000 0.09266 0.09226 3.06246 D14 0.79282 0.00008 0.00000 0.09462 0.09492 0.88774 D15 -1.20763 0.00006 0.00000 0.09983 0.09945 -1.10817 D16 -0.58644 0.00002 0.00000 0.13656 0.13652 -0.44992 D17 -2.76381 0.00004 0.00000 0.13852 0.13917 -2.62463 D18 1.51893 0.00002 0.00000 0.14373 0.14371 1.66264 D19 -1.15814 0.00001 0.00000 0.02168 0.02224 -1.13590 D20 1.73822 0.00001 0.00000 0.02358 0.02423 1.76245 D21 -2.98748 -0.00003 0.00000 0.01800 0.01780 -2.96968 D22 -0.09112 -0.00003 0.00000 0.01991 0.01979 -0.07133 D23 0.58135 0.00002 0.00000 -0.02636 -0.02715 0.55420 D24 -2.80547 0.00002 0.00000 -0.02446 -0.02516 -2.83064 D25 -3.12901 -0.00003 0.00000 0.07049 0.07084 -3.05816 D26 0.90893 -0.00001 0.00000 0.06766 0.06743 0.97636 D27 -1.12944 0.00007 0.00000 0.07428 0.07365 -1.05578 D28 1.11175 -0.00004 0.00000 0.06400 0.06380 1.17556 D29 -1.13349 -0.00003 0.00000 0.06117 0.06039 -1.07310 D30 3.11132 0.00006 0.00000 0.06778 0.06661 -3.10525 D31 -1.01529 -0.00004 0.00000 0.07443 0.07492 -0.94037 D32 3.02265 -0.00002 0.00000 0.07160 0.07151 3.09415 D33 0.98428 0.00006 0.00000 0.07821 0.07773 1.06201 D34 0.92589 0.00000 0.00000 0.09677 0.09697 1.02286 D35 2.92493 0.00001 0.00000 0.10008 0.10096 3.02589 D36 -1.24654 0.00000 0.00000 0.09305 0.09380 -1.15274 D37 -0.86810 0.00007 0.00000 0.09799 0.09773 -0.77037 D38 1.13094 0.00008 0.00000 0.10130 0.10173 1.23266 D39 -3.04053 0.00006 0.00000 0.09427 0.09456 -2.94597 D40 2.68646 0.00003 0.00000 0.14447 0.14373 2.83019 D41 -1.59769 0.00004 0.00000 0.14778 0.14772 -1.44996 D42 0.51403 0.00003 0.00000 0.14075 0.14056 0.65459 D43 1.14670 0.00006 0.00000 0.01750 0.01685 1.16355 D44 -1.73992 0.00002 0.00000 0.01442 0.01370 -1.72622 D45 2.98712 -0.00002 0.00000 0.01596 0.01613 3.00325 D46 0.10049 -0.00005 0.00000 0.01288 0.01299 0.11348 D47 -0.57990 0.00002 0.00000 -0.03174 -0.03089 -0.61080 D48 2.81666 -0.00001 0.00000 -0.03482 -0.03403 2.78262 D49 0.02182 -0.00003 0.00000 -0.08451 -0.08437 -0.06255 D50 1.79691 -0.00011 0.00000 -0.03021 -0.03085 1.76606 D51 -1.90572 0.00005 0.00000 -0.08378 -0.08404 -1.98976 D52 -1.74894 -0.00010 0.00000 -0.02157 -0.02075 -1.76968 D53 0.02615 -0.00019 0.00000 0.03273 0.03277 0.05892 D54 2.60671 -0.00002 0.00000 -0.02084 -0.02042 2.58629 D55 1.92855 0.00007 0.00000 -0.05775 -0.05722 1.87134 D56 -2.57954 -0.00002 0.00000 -0.00345 -0.00370 -2.58324 D57 0.00101 0.00015 0.00000 -0.05702 -0.05689 -0.05587 D58 2.15533 -0.00003 0.00000 -0.01669 -0.01787 2.13746 D59 -2.48211 0.00006 0.00000 -0.04542 -0.04493 -2.52704 D60 0.18899 -0.00010 0.00000 -0.01062 -0.01046 0.17853 D61 -2.17058 -0.00005 0.00000 0.08094 0.08243 -2.08815 D62 -0.19089 -0.00011 0.00000 0.09960 0.09956 -0.09133 D63 2.45720 0.00005 0.00000 0.05202 0.05203 2.50922 D64 0.04967 -0.00001 0.00000 -0.17906 -0.17891 -0.12924 D65 2.22120 -0.00004 0.00000 -0.18575 -0.18620 2.03499 D66 -2.04273 -0.00004 0.00000 -0.19157 -0.19129 -2.23401 D67 -2.11338 -0.00005 0.00000 -0.18711 -0.18652 -2.29990 D68 0.05814 -0.00008 0.00000 -0.19380 -0.19381 -0.13566 D69 2.07741 -0.00008 0.00000 -0.19962 -0.19889 1.87851 D70 2.15183 -0.00003 0.00000 -0.19176 -0.19192 1.95991 D71 -1.95983 -0.00006 0.00000 -0.19845 -0.19921 -2.15904 D72 0.05943 -0.00005 0.00000 -0.20426 -0.20429 -0.14486 D73 0.30637 0.00009 0.00000 -0.10668 -0.10640 0.19997 D74 -1.77753 0.00004 0.00000 -0.10874 -0.10846 -1.88599 D75 2.38044 0.00010 0.00000 -0.10776 -0.10782 2.27262 D76 -0.30543 0.00002 0.00000 0.07256 0.07241 -0.23302 D77 1.77833 0.00016 0.00000 0.07383 0.07364 1.85197 D78 -2.38113 0.00012 0.00000 0.06485 0.06504 -2.31609 D79 0.01638 -0.00002 0.00000 -0.02386 -0.02382 -0.00744 D80 2.90376 0.00001 0.00000 -0.02016 -0.02007 2.88368 D81 -2.88110 -0.00002 0.00000 -0.02510 -0.02516 -2.90626 D82 0.00628 0.00001 0.00000 -0.02140 -0.02141 -0.01513 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.340580 0.001800 NO RMS Displacement 0.073425 0.001200 NO Predicted change in Energy=-9.534728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716307 0.221824 0.076733 2 6 0 -0.624256 -2.508116 0.057126 3 6 0 1.167728 -0.440254 -1.162125 4 1 0 0.829861 0.253561 -1.918248 5 6 0 1.125283 -1.821779 -1.195552 6 1 0 0.786174 -2.433064 -2.021458 7 1 0 -0.461902 -3.583332 -0.001063 8 1 0 -0.603600 1.303695 0.026417 9 6 0 -1.691647 -1.947438 -0.861339 10 1 0 -1.599646 -2.381621 -1.865495 11 1 0 -2.667302 -2.282820 -0.484299 12 6 0 -1.672201 -0.390827 -0.923871 13 1 0 -1.433273 -0.038381 -1.936839 14 1 0 -2.681855 -0.007868 -0.719643 15 8 0 2.217536 -2.322028 -0.480639 16 8 0 2.231431 -0.030852 -0.375028 17 6 0 3.001683 -1.201064 -0.109730 18 1 0 3.930823 -1.181627 -0.705082 19 1 0 3.233838 -1.242666 0.958868 20 6 0 -0.370803 -0.436001 1.239918 21 6 0 -0.316887 -1.846726 1.235130 22 1 0 0.070091 0.117635 2.065542 23 1 0 0.176732 -2.372423 2.048378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731561 0.000000 3 C 2.350043 2.995635 0.000000 4 H 2.524201 3.693699 1.080396 0.000000 5 C 3.030920 2.258572 1.382581 2.217340 0.000000 6 H 3.702469 2.513057 2.203480 2.688961 1.082028 7 H 3.814444 1.088960 3.725949 4.479508 2.655001 8 H 1.088889 3.811990 2.755284 2.634257 3.775027 9 C 2.556749 1.515672 3.246244 3.509908 2.839469 10 H 3.366076 2.159597 3.452824 3.584616 2.861379 11 H 3.224031 2.125544 4.308358 4.551877 3.886148 12 C 1.513368 2.558018 2.850335 2.768454 3.153943 13 H 2.153188 3.275667 2.743518 2.281962 3.205655 14 H 2.133156 3.329913 3.898979 3.719832 4.243944 15 O 3.922918 2.898207 2.259999 3.259758 1.397986 16 O 2.992840 3.805067 1.385134 2.104001 2.259256 17 C 3.985326 3.857934 2.247167 3.178598 2.255032 18 H 4.916983 4.805130 2.897105 3.625948 2.919145 19 H 4.304246 4.159253 3.067782 4.036780 3.069674 20 C 1.380255 2.399353 2.852526 3.448347 3.176502 21 C 2.404229 1.385498 3.151043 3.958538 2.826427 22 H 2.141177 3.377931 3.454545 4.057870 3.938209 23 H 3.378612 2.150599 3.875910 4.801717 3.424330 6 7 8 9 10 6 H 0.000000 7 H 2.638713 0.000000 8 H 4.482033 4.889158 0.000000 9 C 2.778723 2.220022 3.541444 0.000000 10 H 2.391465 2.492925 4.260633 1.097865 0.000000 11 H 3.783110 2.605502 4.169267 1.098427 1.748529 12 C 3.379206 3.536734 2.217287 1.557988 2.203448 13 H 3.266130 4.154211 2.518710 2.206345 2.350222 14 H 4.427586 4.269483 2.568258 2.182320 2.849361 15 O 2.106003 3.000045 4.621881 3.945499 4.061066 16 O 3.251172 4.473702 3.159046 4.393215 4.735479 17 C 3.175060 4.205167 4.392086 4.811375 5.064450 18 H 3.631495 5.055676 5.222346 5.676535 5.776905 19 H 4.036143 4.478692 4.698866 5.298137 5.712864 20 C 3.995426 3.384380 2.133851 2.905917 3.865111 21 C 3.487965 2.136587 3.386494 2.509042 3.397861 22 H 4.870565 4.272122 2.453290 3.991852 4.948470 23 H 4.115660 2.464622 4.267445 3.483949 4.298139 11 12 13 14 15 11 H 0.000000 12 C 2.182449 0.000000 13 H 2.944521 1.098822 0.000000 14 H 2.287138 1.098985 1.743977 0.000000 15 O 4.884997 4.365324 4.545764 5.423698 0.000000 16 O 5.392669 3.958429 3.983638 4.925411 2.293651 17 C 5.783415 4.812952 4.935483 5.839376 1.417399 18 H 6.693028 5.662783 5.621189 6.716058 2.070324 19 H 6.163449 5.323491 5.622930 6.271965 2.066416 20 C 3.414319 2.525403 3.373237 3.060088 3.635508 21 C 2.944667 2.935609 3.818090 3.577095 3.097269 22 H 4.444907 3.497243 4.278260 3.917425 4.128743 23 H 3.809332 4.022379 4.890994 4.628669 3.250131 16 17 18 19 20 16 O 0.000000 17 C 1.425857 0.000000 18 H 2.078738 1.103686 0.000000 19 H 2.062181 1.094317 1.805061 0.000000 20 C 3.089307 3.712214 4.779431 3.704474 0.000000 21 C 3.519081 3.638466 4.716971 3.612320 1.411763 22 H 3.263407 3.881367 4.926427 3.617241 1.087454 23 H 3.946852 3.742974 4.805490 3.436463 2.168671 21 22 23 21 C 0.000000 22 H 2.167498 0.000000 23 H 1.086917 2.492399 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170414 -1.374303 0.226796 2 6 0 1.035677 1.351271 0.347306 3 6 0 -0.766345 -0.684046 -0.911279 4 1 0 -0.444854 -1.333627 -1.712493 5 6 0 -0.746402 0.697961 -0.876839 6 1 0 -0.446252 1.355165 -1.682307 7 1 0 0.854815 2.425106 0.348766 8 1 0 1.072675 -2.454124 0.126229 9 6 0 2.078337 0.855208 -0.634551 10 1 0 1.944107 1.336994 -1.611881 11 1 0 3.061466 1.188176 -0.275201 12 6 0 2.080672 -0.696493 -0.774348 13 1 0 1.811430 -1.002337 -1.794827 14 1 0 3.102713 -1.071727 -0.624686 15 8 0 -1.820194 1.143343 -0.100325 16 8 0 -1.795033 -1.150152 -0.109317 17 6 0 -2.573330 -0.007918 0.240856 18 1 0 -3.522588 -0.013756 -0.322170 19 1 0 -2.768058 -0.023330 1.317597 20 6 0 0.856282 -0.780974 1.432776 21 6 0 0.780502 0.627121 1.500604 22 1 0 0.453526 -1.382340 2.244381 23 1 0 0.307993 1.103311 2.355804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9476507 0.9975728 0.9273258 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 648.8358597521 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_631Gd_TSopt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999662 -0.024934 -0.001039 -0.007292 Ang= -2.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490356374 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 0.000306706 0.000649487 -0.000996583 2 6 -0.000316727 -0.000249395 0.001000755 3 6 -0.002240712 0.000556506 0.000103517 4 1 0.000150413 -0.000076179 -0.000175670 5 6 0.002511095 -0.000504384 -0.000790081 6 1 -0.000271579 -0.000136457 0.000261897 7 1 0.000150579 0.000041626 -0.000023489 8 1 -0.000187207 0.000078372 0.000211712 9 6 0.000491654 0.000658566 -0.000293918 10 1 0.000119246 0.000242007 -0.000058842 11 1 -0.000153451 0.000122575 0.000058072 12 6 -0.000622913 -0.000466183 -0.000140726 13 1 -0.000062645 -0.000054674 -0.000132356 14 1 -0.000006665 -0.000276678 0.000157457 15 8 -0.002384156 -0.000570885 0.000485864 16 8 0.001503731 -0.001106676 0.000306016 17 6 0.000381942 0.001604349 -0.000010509 18 1 0.000080945 0.000400888 -0.000015209 19 1 0.000085287 -0.000345354 -0.000000772 20 6 0.000264917 -0.000482138 0.001147531 21 6 0.000082458 -0.000002053 -0.001051908 22 1 0.000056412 -0.000064664 -0.000079529 23 1 0.000060671 -0.000018657 0.000036773 ------------------------------------------------------------------- Cartesian Forces: Max 0.002511095 RMS 0.000688964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001202804 RMS 0.000250823 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00052 0.00090 0.00323 0.00465 Eigenvalues --- 0.01345 0.01443 0.01500 0.01602 0.02301 Eigenvalues --- 0.02377 0.02529 0.02835 0.03215 0.03521 Eigenvalues --- 0.03612 0.04078 0.04362 0.04643 0.05185 Eigenvalues --- 0.05186 0.05470 0.07195 0.07202 0.07503 Eigenvalues --- 0.07547 0.07939 0.08523 0.09178 0.09486 Eigenvalues --- 0.09540 0.10080 0.10657 0.10967 0.11801 Eigenvalues --- 0.11868 0.12651 0.14558 0.18567 0.18971 Eigenvalues --- 0.23259 0.25505 0.25854 0.25907 0.28638 Eigenvalues --- 0.29446 0.29890 0.30410 0.31507 0.31906 Eigenvalues --- 0.32000 0.32734 0.33956 0.35268 0.35272 Eigenvalues --- 0.35973 0.36063 0.37330 0.38794 0.39092 Eigenvalues --- 0.41544 0.41616 0.43828 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D63 1 0.56351 0.55960 0.17615 -0.17376 0.15501 D59 R10 D23 D47 D52 1 -0.15188 -0.12401 -0.11844 0.11690 0.11433 RFO step: Lambda0=1.189236532D-09 Lambda=-3.70322944D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03599090 RMS(Int)= 0.00088167 Iteration 2 RMS(Cart)= 0.00114438 RMS(Int)= 0.00029194 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00029194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.44094 -0.00010 0.00000 -0.07775 -0.07776 4.36318 R2 2.05770 0.00005 0.00000 0.00020 0.00020 2.05791 R3 2.85985 0.00041 0.00000 0.00272 0.00268 2.86254 R4 2.60830 0.00092 0.00000 0.00486 0.00498 2.61328 R5 4.26808 -0.00013 0.00000 0.06650 0.06644 4.33452 R6 2.05784 -0.00002 0.00000 -0.00020 -0.00020 2.05764 R7 2.86421 0.00026 0.00000 -0.00155 -0.00159 2.86261 R8 2.61821 -0.00067 0.00000 -0.00506 -0.00498 2.61324 R9 2.04165 0.00003 0.00000 0.00165 0.00165 2.04330 R10 2.61270 0.00025 0.00000 0.00200 0.00190 2.61460 R11 2.61752 0.00092 0.00000 0.01349 0.01366 2.63119 R12 2.04474 -0.00004 0.00000 -0.00109 -0.00109 2.04365 R13 2.64181 -0.00097 0.00000 -0.00907 -0.00923 2.63258 R14 2.07466 -0.00003 0.00000 0.00038 0.00038 2.07504 R15 2.07573 0.00012 0.00000 0.00073 0.00073 2.07646 R16 2.94417 -0.00055 0.00000 -0.00129 -0.00138 2.94279 R17 2.07647 0.00009 0.00000 -0.00038 -0.00038 2.07609 R18 2.07678 -0.00006 0.00000 -0.00061 -0.00061 2.07617 R19 2.67850 0.00120 0.00000 0.00710 0.00696 2.68545 R20 2.69448 -0.00089 0.00000 -0.01091 -0.01079 2.68369 R21 2.08566 0.00008 0.00000 0.00159 0.00159 2.08726 R22 2.06796 0.00003 0.00000 -0.00132 -0.00132 2.06664 R23 2.66785 -0.00016 0.00000 -0.00107 -0.00086 2.66699 R24 2.05499 -0.00007 0.00000 -0.00070 -0.00070 2.05429 R25 2.05398 0.00006 0.00000 0.00033 0.00033 2.05431 A1 1.74424 0.00019 0.00000 -0.00274 -0.00266 1.74157 A2 1.61459 0.00010 0.00000 0.02019 0.02014 1.63473 A3 1.68032 -0.00024 0.00000 0.01285 0.01296 1.69328 A4 2.02310 0.00012 0.00000 -0.00045 -0.00044 2.02267 A5 2.07894 -0.00001 0.00000 -0.00231 -0.00236 2.07658 A6 2.12042 -0.00012 0.00000 -0.00862 -0.00914 2.11128 A7 1.72634 -0.00010 0.00000 0.00486 0.00496 1.73130 A8 1.66796 0.00000 0.00000 -0.01522 -0.01519 1.65277 A9 1.72608 -0.00005 0.00000 -0.02265 -0.02256 1.70352 A10 2.02402 0.00015 0.00000 0.00148 0.00150 2.02552 A11 2.07567 -0.00006 0.00000 0.00166 0.00159 2.07726 A12 2.08848 -0.00003 0.00000 0.01224 0.01163 2.10011 A13 1.50806 0.00006 0.00000 0.02944 0.02972 1.53777 A14 1.84382 0.00013 0.00000 0.02187 0.02144 1.86526 A15 1.80578 0.00015 0.00000 -0.01282 -0.01227 1.79352 A16 2.23340 0.00003 0.00000 -0.00901 -0.00966 2.22374 A17 2.03536 0.00023 0.00000 -0.00241 -0.00249 2.03287 A18 1.90992 -0.00040 0.00000 -0.00885 -0.00920 1.90071 A19 1.89022 -0.00014 0.00000 -0.01875 -0.01901 1.87121 A20 1.57970 -0.00004 0.00000 -0.02784 -0.02751 1.55219 A21 1.78528 -0.00041 0.00000 -0.00776 -0.00734 1.77794 A22 2.20506 0.00003 0.00000 0.01502 0.01440 2.21947 A23 1.89781 0.00029 0.00000 0.00549 0.00464 1.90245 A24 2.01866 0.00000 0.00000 0.01308 0.01272 2.03138 A25 1.92724 0.00003 0.00000 -0.00199 -0.00170 1.92554 A26 1.88028 -0.00009 0.00000 0.00212 0.00236 1.88264 A27 1.96614 0.00034 0.00000 0.00413 0.00330 1.96944 A28 1.84174 0.00014 0.00000 -0.00154 -0.00167 1.84007 A29 1.93625 -0.00021 0.00000 -0.00032 -0.00011 1.93614 A30 1.90702 -0.00022 0.00000 -0.00274 -0.00246 1.90455 A31 1.96689 -0.00016 0.00000 0.00249 0.00168 1.96857 A32 1.92019 0.00009 0.00000 0.00036 0.00062 1.92081 A33 1.89268 0.00016 0.00000 -0.00350 -0.00325 1.88943 A34 1.93926 -0.00002 0.00000 -0.00247 -0.00226 1.93700 A35 1.90629 -0.00009 0.00000 -0.00099 -0.00071 1.90558 A36 1.83310 0.00004 0.00000 0.00414 0.00402 1.83712 A37 1.85778 0.00006 0.00000 -0.00840 -0.01009 1.84770 A38 1.85251 0.00025 0.00000 -0.00271 -0.00366 1.84885 A39 1.87708 -0.00021 0.00000 -0.00339 -0.00443 1.87266 A40 1.91613 0.00039 0.00000 0.00204 0.00227 1.91840 A41 1.92073 -0.00021 0.00000 -0.00893 -0.00864 1.91209 A42 1.91766 -0.00017 0.00000 -0.00021 0.00003 1.91769 A43 1.90444 0.00025 0.00000 0.00791 0.00817 1.91261 A44 1.92711 -0.00005 0.00000 0.00245 0.00242 1.92953 A45 2.07481 -0.00021 0.00000 -0.00455 -0.00466 2.07016 A46 2.09286 0.00012 0.00000 0.00240 0.00244 2.09530 A47 2.08958 0.00008 0.00000 0.00062 0.00066 2.09025 A48 2.06170 0.00030 0.00000 0.00631 0.00617 2.06787 A49 2.10137 -0.00015 0.00000 -0.00336 -0.00329 2.09808 A50 2.09221 -0.00013 0.00000 -0.00203 -0.00196 2.09026 D1 -0.87889 -0.00008 0.00000 -0.02841 -0.02812 -0.90701 D2 -3.12163 -0.00015 0.00000 -0.03115 -0.03154 3.13002 D3 1.15483 0.00018 0.00000 -0.02456 -0.02443 1.13040 D4 1.16069 0.00009 0.00000 -0.02483 -0.02448 1.13621 D5 -1.08204 0.00002 0.00000 -0.02757 -0.02790 -1.10995 D6 -3.08877 0.00035 0.00000 -0.02098 -0.02079 -3.10956 D7 -2.99211 -0.00004 0.00000 -0.02884 -0.02856 -3.02067 D8 1.04834 -0.00012 0.00000 -0.03158 -0.03198 1.01636 D9 -0.95839 0.00022 0.00000 -0.02499 -0.02487 -0.98326 D10 1.27666 -0.00020 0.00000 -0.03461 -0.03479 1.24187 D11 -0.89806 -0.00013 0.00000 -0.03348 -0.03354 -0.93159 D12 -2.89397 -0.00031 0.00000 -0.03667 -0.03685 -2.93082 D13 3.06246 0.00008 0.00000 -0.02752 -0.02759 3.03486 D14 0.88774 0.00015 0.00000 -0.02639 -0.02634 0.86140 D15 -1.10817 -0.00003 0.00000 -0.02958 -0.02965 -1.13783 D16 -0.44992 0.00003 0.00000 -0.06124 -0.06122 -0.51113 D17 -2.62463 0.00010 0.00000 -0.06011 -0.05996 -2.68460 D18 1.66264 -0.00008 0.00000 -0.06330 -0.06327 1.59936 D19 -1.13590 0.00000 0.00000 -0.01039 -0.01027 -1.14617 D20 1.76245 0.00000 0.00000 -0.01738 -0.01725 1.74521 D21 -2.96968 -0.00008 0.00000 -0.01435 -0.01437 -2.98404 D22 -0.07133 -0.00008 0.00000 -0.02134 -0.02135 -0.09267 D23 0.55420 -0.00006 0.00000 0.02010 0.01994 0.57414 D24 -2.83064 -0.00006 0.00000 0.01311 0.01296 -2.81768 D25 -3.05816 -0.00006 0.00000 -0.03318 -0.03285 -3.09101 D26 0.97636 -0.00003 0.00000 -0.03230 -0.03242 0.94395 D27 -1.05578 0.00003 0.00000 -0.03796 -0.03822 -1.09401 D28 1.17556 -0.00020 0.00000 -0.03217 -0.03186 1.14369 D29 -1.07310 -0.00017 0.00000 -0.03130 -0.03144 -1.10454 D30 -3.10525 -0.00011 0.00000 -0.03696 -0.03724 3.14069 D31 -0.94037 -0.00016 0.00000 -0.03640 -0.03605 -0.97643 D32 3.09415 -0.00013 0.00000 -0.03553 -0.03563 3.05853 D33 1.06201 -0.00007 0.00000 -0.04118 -0.04143 1.02057 D34 1.02286 -0.00009 0.00000 -0.03125 -0.03116 0.99170 D35 3.02589 0.00004 0.00000 -0.03294 -0.03273 2.99316 D36 -1.15274 -0.00010 0.00000 -0.03237 -0.03216 -1.18490 D37 -0.77037 -0.00001 0.00000 -0.02913 -0.02917 -0.79953 D38 1.23266 0.00012 0.00000 -0.03082 -0.03073 1.20193 D39 -2.94597 -0.00001 0.00000 -0.03025 -0.03016 -2.97613 D40 2.83019 -0.00016 0.00000 -0.06424 -0.06441 2.76578 D41 -1.44996 -0.00003 0.00000 -0.06592 -0.06597 -1.51594 D42 0.65459 -0.00016 0.00000 -0.06535 -0.06541 0.58918 D43 1.16355 0.00016 0.00000 -0.00487 -0.00503 1.15852 D44 -1.72622 0.00009 0.00000 -0.00869 -0.00886 -1.73507 D45 3.00325 0.00000 0.00000 -0.01255 -0.01253 2.99072 D46 0.11348 -0.00007 0.00000 -0.01637 -0.01635 0.09713 D47 -0.61080 0.00020 0.00000 0.02366 0.02383 -0.58697 D48 2.78262 0.00013 0.00000 0.01983 0.02000 2.80263 D49 -0.06255 0.00000 0.00000 0.03915 0.03920 -0.02335 D50 1.76606 -0.00015 0.00000 -0.00635 -0.00662 1.75944 D51 -1.98976 0.00040 0.00000 0.05461 0.05465 -1.93511 D52 -1.76968 -0.00020 0.00000 -0.01448 -0.01413 -1.78382 D53 0.05892 -0.00035 0.00000 -0.05998 -0.05995 -0.00102 D54 2.58629 0.00020 0.00000 0.00098 0.00132 2.58761 D55 1.87134 0.00006 0.00000 0.03121 0.03136 1.90270 D56 -2.58324 -0.00009 0.00000 -0.01430 -0.01445 -2.59769 D57 -0.05587 0.00046 0.00000 0.04666 0.04681 -0.00906 D58 2.13746 -0.00015 0.00000 0.02707 0.02683 2.16429 D59 -2.52704 0.00006 0.00000 0.05369 0.05399 -2.47305 D60 0.17853 -0.00021 0.00000 0.01196 0.01206 0.19059 D61 -2.08815 -0.00017 0.00000 -0.06221 -0.06174 -2.14989 D62 -0.09133 -0.00040 0.00000 -0.08483 -0.08477 -0.17610 D63 2.50922 0.00008 0.00000 -0.03003 -0.02987 2.47935 D64 -0.12924 0.00015 0.00000 0.07807 0.07810 -0.05114 D65 2.03499 0.00013 0.00000 0.07853 0.07844 2.11343 D66 -2.23401 0.00011 0.00000 0.08156 0.08161 -2.15240 D67 -2.29990 0.00001 0.00000 0.07784 0.07796 -2.22194 D68 -0.13566 -0.00001 0.00000 0.07830 0.07830 -0.05737 D69 1.87851 -0.00003 0.00000 0.08133 0.08146 1.95998 D70 1.95991 0.00010 0.00000 0.08153 0.08151 2.04142 D71 -2.15904 0.00008 0.00000 0.08198 0.08185 -2.07719 D72 -0.14486 0.00006 0.00000 0.08502 0.08502 -0.05985 D73 0.19997 0.00029 0.00000 0.09242 0.09238 0.29235 D74 -1.88599 0.00040 0.00000 0.09352 0.09368 -1.79231 D75 2.27262 0.00035 0.00000 0.09493 0.09478 2.36740 D76 -0.23302 0.00000 0.00000 -0.06504 -0.06498 -0.29800 D77 1.85197 0.00025 0.00000 -0.06471 -0.06486 1.78711 D78 -2.31609 0.00023 0.00000 -0.05682 -0.05663 -2.37272 D79 -0.00744 -0.00001 0.00000 -0.00190 -0.00189 -0.00934 D80 2.88368 0.00006 0.00000 0.00170 0.00171 2.88540 D81 -2.90626 -0.00001 0.00000 0.00482 0.00481 -2.90145 D82 -0.01513 0.00006 0.00000 0.00842 0.00841 -0.00672 Item Value Threshold Converged? Maximum Force 0.001203 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.144956 0.001800 NO RMS Displacement 0.035929 0.001200 NO Predicted change in Energy=-2.216593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688653 0.213444 0.068526 2 6 0 -0.661519 -2.519397 0.065181 3 6 0 1.153119 -0.452225 -1.154484 4 1 0 0.828961 0.216980 -1.939487 5 6 0 1.144538 -1.835665 -1.172502 6 1 0 0.810314 -2.476517 -1.976952 7 1 0 -0.512740 -3.596614 0.009692 8 1 0 -0.562898 1.294029 0.019152 9 6 0 -1.689403 -1.939910 -0.884744 10 1 0 -1.551273 -2.351318 -1.893412 11 1 0 -2.680686 -2.286245 -0.561007 12 6 0 -1.676918 -0.382950 -0.912407 13 1 0 -1.474445 -0.009113 -1.925432 14 1 0 -2.679143 -0.009404 -0.661287 15 8 0 2.210162 -2.305873 -0.408248 16 8 0 2.217400 -0.017939 -0.368749 17 6 0 3.010711 -1.168541 -0.116584 18 1 0 3.902962 -1.159517 -0.767578 19 1 0 3.304130 -1.187838 0.936759 20 6 0 -0.361660 -0.446349 1.239053 21 6 0 -0.341797 -1.857517 1.236508 22 1 0 0.094889 0.098282 2.061663 23 1 0 0.135452 -2.391973 2.054041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732978 0.000000 3 C 2.308894 3.008936 0.000000 4 H 2.516999 3.705130 1.081269 0.000000 5 C 3.016552 2.293729 1.383584 2.213867 0.000000 6 H 3.696860 2.517626 2.211726 2.693822 1.081452 7 H 3.814570 1.088857 3.744005 4.488090 2.691671 8 H 1.088997 3.814979 2.715057 2.633168 3.759037 9 C 2.558742 1.514830 3.219611 3.479485 2.850420 10 H 3.342353 2.157777 3.386194 3.501970 2.837783 11 H 3.257753 2.126854 4.291143 4.525922 3.899909 12 C 1.514789 2.559516 2.841216 2.773849 3.184124 13 H 2.154732 3.305286 2.773950 2.314518 3.280590 14 H 2.131746 3.301307 3.889160 3.740567 4.268151 15 O 3.870064 2.918266 2.260580 3.258404 1.393102 16 O 2.947862 3.838459 1.392364 2.109543 2.258579 17 C 3.953408 3.917030 2.245215 3.162701 2.245577 18 H 4.864876 4.835002 2.865588 3.566174 2.868804 19 H 4.319692 4.273064 3.088896 4.046328 3.087475 20 C 1.382890 2.401129 2.832597 3.458424 3.164558 21 C 2.402784 1.382865 3.150629 3.970033 2.830725 22 H 2.144713 3.377919 3.430235 4.069663 3.911744 23 H 3.377813 2.146384 3.884959 4.820359 3.426123 6 7 8 9 10 6 H 0.000000 7 H 2.636635 0.000000 8 H 4.481870 4.890909 0.000000 9 C 2.780189 2.220185 3.541808 0.000000 10 H 2.366378 2.500223 4.233597 1.098065 0.000000 11 H 3.772027 2.596681 4.199997 1.098816 1.747888 12 C 3.420907 3.540228 2.218355 1.557256 2.202869 13 H 3.363162 4.188047 2.512071 2.203909 2.343683 14 H 4.471458 4.244006 2.576903 2.180911 2.876593 15 O 2.109391 3.042183 4.564189 3.945578 4.044276 16 O 3.257425 4.517056 3.098675 4.384442 4.687447 17 C 3.164414 4.280910 4.342044 4.824536 5.036643 18 H 3.572331 5.103137 5.155845 5.647768 5.695311 19 H 4.045928 4.607619 4.685678 5.368321 5.739207 20 C 3.979673 3.385014 2.134846 2.916186 3.854403 21 C 3.469417 2.135125 3.385718 2.514467 3.391618 22 H 4.842710 4.269900 2.456491 4.002404 4.934877 23 H 4.087970 2.459812 4.267913 3.488684 4.292911 11 12 13 14 15 11 H 0.000000 12 C 2.180267 0.000000 13 H 2.915819 1.098621 0.000000 14 H 2.279049 1.098660 1.746242 0.000000 15 O 4.893272 4.365913 4.599270 5.407689 0.000000 16 O 5.401243 3.948989 4.006627 4.905282 2.288286 17 C 5.817110 4.819165 4.973210 5.832215 1.421081 18 H 6.682560 5.635521 5.619658 6.682677 2.075770 19 H 6.266405 5.373835 5.693533 6.304127 2.062962 20 C 3.464581 2.522440 3.382814 3.028686 3.575709 21 C 2.980817 2.928265 3.833713 3.532751 3.068997 22 H 4.502020 3.495136 4.286172 3.888613 4.044106 23 H 3.844514 4.015056 4.909786 4.579475 3.220978 16 17 18 19 20 16 O 0.000000 17 C 1.420145 0.000000 18 H 2.074460 1.104530 0.000000 19 H 2.062522 1.093618 1.806700 0.000000 20 C 3.069220 3.705698 4.766778 3.752227 0.000000 21 C 3.537003 3.680334 4.745687 3.719020 1.411310 22 H 3.228849 3.853779 4.907961 3.635759 1.087082 23 H 3.980008 3.804671 4.865657 3.569144 2.167206 21 22 23 21 C 0.000000 22 H 2.167193 0.000000 23 H 1.087093 2.490597 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121199 -1.369236 0.270129 2 6 0 1.084650 1.363290 0.303829 3 6 0 -0.757322 -0.694518 -0.890434 4 1 0 -0.453643 -1.352095 -1.693251 5 6 0 -0.753988 0.689062 -0.890333 6 1 0 -0.445280 1.341713 -1.695493 7 1 0 0.930656 2.440571 0.266943 8 1 0 0.997763 -2.449547 0.210059 9 6 0 2.086698 0.800264 -0.682888 10 1 0 1.918147 1.224389 -1.681615 11 1 0 3.085713 1.146066 -0.383244 12 6 0 2.078737 -0.756234 -0.730837 13 1 0 1.848425 -1.117467 -1.742487 14 1 0 3.089053 -1.129247 -0.513640 15 8 0 -1.798738 1.145120 -0.089557 16 8 0 -1.797024 -1.143146 -0.080229 17 6 0 -2.586660 0.001017 0.209905 18 1 0 -3.497269 -0.002821 -0.415205 19 1 0 -2.849660 0.005331 1.271419 20 6 0 0.825831 -0.726157 1.458232 21 6 0 0.801085 0.684837 1.474986 22 1 0 0.395045 -1.283299 2.286341 23 1 0 0.345778 1.206669 2.312934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532322 0.9989490 0.9274244 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 649.1268509394 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_631Gd_TSopt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.016992 0.000973 0.005486 Ang= 2.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490565896 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 0.000025049 -0.000152315 0.000156442 2 6 -0.000066301 0.000008512 -0.000062705 3 6 0.000369843 -0.000233218 -0.000005209 4 1 -0.000006074 -0.000061298 -0.000028566 5 6 -0.000273347 0.000201435 -0.000007925 6 1 0.000048418 0.000019581 -0.000041010 7 1 -0.000068068 -0.000009191 0.000001540 8 1 0.000049678 -0.000021509 -0.000028717 9 6 -0.000080179 -0.000093384 0.000111037 10 1 0.000089214 -0.000007444 0.000015619 11 1 0.000015194 -0.000077659 -0.000126128 12 6 0.000139928 0.000127759 0.000000580 13 1 -0.000095069 0.000049660 0.000027139 14 1 0.000021071 0.000026308 0.000075050 15 8 0.000399416 0.000238953 0.000079544 16 8 -0.000383355 0.000334846 0.000043544 17 6 -0.000069291 -0.000452297 -0.000111779 18 1 -0.000037654 -0.000086939 -0.000011291 19 1 -0.000021545 0.000061348 0.000014699 20 6 -0.000116725 0.000191750 -0.000207489 21 6 0.000052818 -0.000074740 0.000116725 22 1 0.000016221 0.000009254 -0.000000233 23 1 -0.000009243 0.000000589 -0.000010866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452297 RMS 0.000138780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352973 RMS 0.000058467 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00054 0.00083 0.00329 0.00483 Eigenvalues --- 0.01345 0.01443 0.01500 0.01602 0.02302 Eigenvalues --- 0.02381 0.02529 0.02837 0.03216 0.03528 Eigenvalues --- 0.03618 0.04080 0.04363 0.04646 0.05188 Eigenvalues --- 0.05190 0.05475 0.07199 0.07202 0.07504 Eigenvalues --- 0.07548 0.07938 0.08524 0.09186 0.09478 Eigenvalues --- 0.09542 0.10067 0.10657 0.10967 0.11803 Eigenvalues --- 0.11868 0.12640 0.14567 0.18595 0.18979 Eigenvalues --- 0.23131 0.25513 0.25760 0.25887 0.28658 Eigenvalues --- 0.29224 0.29886 0.30412 0.31509 0.31907 Eigenvalues --- 0.31957 0.32734 0.33958 0.35268 0.35272 Eigenvalues --- 0.35974 0.36063 0.37253 0.38794 0.39082 Eigenvalues --- 0.41558 0.41576 0.43833 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D63 1 0.56317 0.55972 0.17557 -0.17531 0.15338 D59 R10 D47 D23 D42 1 -0.15224 -0.12381 0.11786 -0.11764 -0.11306 RFO step: Lambda0=1.256786089D-07 Lambda=-4.81072614D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02212446 RMS(Int)= 0.00029290 Iteration 2 RMS(Cart)= 0.00036778 RMS(Int)= 0.00007825 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36318 0.00001 0.00000 -0.01385 -0.01386 4.34932 R2 2.05791 -0.00001 0.00000 -0.00018 -0.00018 2.05773 R3 2.86254 -0.00011 0.00000 -0.00056 -0.00056 2.86197 R4 2.61328 -0.00021 0.00000 -0.00049 -0.00048 2.61280 R5 4.33452 0.00006 0.00000 0.01168 0.01167 4.34619 R6 2.05764 0.00000 0.00000 0.00015 0.00015 2.05779 R7 2.86261 -0.00008 0.00000 -0.00036 -0.00036 2.86226 R8 2.61324 0.00007 0.00000 0.00002 0.00004 2.61327 R9 2.04330 -0.00001 0.00000 0.00028 0.00028 2.04358 R10 2.61460 -0.00017 0.00000 -0.00049 -0.00057 2.61403 R11 2.63119 -0.00018 0.00000 0.00037 0.00036 2.63155 R12 2.04365 0.00000 0.00000 -0.00003 -0.00003 2.04361 R13 2.63258 0.00013 0.00000 0.00017 0.00015 2.63273 R14 2.07504 0.00000 0.00000 0.00053 0.00053 2.07557 R15 2.07646 -0.00003 0.00000 -0.00025 -0.00025 2.07621 R16 2.94279 0.00012 0.00000 0.00084 0.00083 2.94362 R17 2.07609 -0.00003 0.00000 -0.00067 -0.00067 2.07542 R18 2.07617 0.00001 0.00000 0.00018 0.00018 2.07635 R19 2.68545 -0.00035 0.00000 -0.00294 -0.00291 2.68255 R20 2.68369 0.00024 0.00000 0.00216 0.00220 2.68589 R21 2.08726 -0.00002 0.00000 0.00004 0.00004 2.08730 R22 2.06664 0.00001 0.00000 -0.00021 -0.00021 2.06642 R23 2.66699 0.00010 0.00000 0.00037 0.00040 2.66739 R24 2.05429 0.00001 0.00000 0.00000 0.00000 2.05429 R25 2.05431 -0.00001 0.00000 -0.00006 -0.00006 2.05425 A1 1.74157 -0.00002 0.00000 -0.00564 -0.00561 1.73596 A2 1.63473 0.00000 0.00000 0.01028 0.01021 1.64495 A3 1.69328 0.00002 0.00000 0.00478 0.00484 1.69812 A4 2.02267 -0.00003 0.00000 0.00107 0.00117 2.02384 A5 2.07658 0.00000 0.00000 0.00050 0.00051 2.07709 A6 2.11128 0.00003 0.00000 -0.00548 -0.00565 2.10563 A7 1.73130 0.00003 0.00000 0.00515 0.00518 1.73648 A8 1.65277 0.00001 0.00000 -0.00907 -0.00914 1.64363 A9 1.70352 -0.00003 0.00000 -0.00502 -0.00496 1.69856 A10 2.02552 -0.00003 0.00000 -0.00227 -0.00217 2.02335 A11 2.07726 0.00001 0.00000 -0.00029 -0.00028 2.07698 A12 2.10011 0.00002 0.00000 0.00643 0.00627 2.10638 A13 1.53777 0.00004 0.00000 0.00908 0.00916 1.54693 A14 1.86526 0.00000 0.00000 0.00285 0.00270 1.86796 A15 1.79352 -0.00011 0.00000 -0.01042 -0.01033 1.78319 A16 2.22374 -0.00005 0.00000 -0.00366 -0.00372 2.22002 A17 2.03287 -0.00003 0.00000 0.00047 0.00050 2.03337 A18 1.90071 0.00011 0.00000 0.00149 0.00151 1.90222 A19 1.87121 0.00003 0.00000 -0.00215 -0.00230 1.86891 A20 1.55219 0.00002 0.00000 -0.00569 -0.00563 1.54656 A21 1.77794 0.00001 0.00000 0.00768 0.00777 1.78571 A22 2.21947 -0.00002 0.00000 0.00112 0.00109 2.22055 A23 1.90245 -0.00003 0.00000 -0.00161 -0.00160 1.90085 A24 2.03138 0.00002 0.00000 0.00131 0.00133 2.03271 A25 1.92554 -0.00001 0.00000 -0.00343 -0.00329 1.92225 A26 1.88264 0.00001 0.00000 0.00366 0.00379 1.88643 A27 1.96944 -0.00006 0.00000 0.00010 -0.00035 1.96909 A28 1.84007 -0.00003 0.00000 -0.00197 -0.00203 1.83804 A29 1.93614 0.00003 0.00000 0.00035 0.00046 1.93660 A30 1.90455 0.00006 0.00000 0.00133 0.00147 1.90603 A31 1.96857 0.00003 0.00000 0.00111 0.00066 1.96923 A32 1.92081 -0.00002 0.00000 0.00207 0.00221 1.92302 A33 1.88943 -0.00004 0.00000 -0.00405 -0.00392 1.88551 A34 1.93700 0.00001 0.00000 -0.00032 -0.00020 1.93680 A35 1.90558 0.00003 0.00000 -0.00013 0.00001 1.90559 A36 1.83712 -0.00001 0.00000 0.00119 0.00113 1.83825 A37 1.84770 -0.00002 0.00000 -0.00067 -0.00076 1.84694 A38 1.84885 -0.00013 0.00000 -0.00321 -0.00327 1.84558 A39 1.87266 0.00006 0.00000 -0.00005 -0.00007 1.87259 A40 1.91840 -0.00009 0.00000 -0.00057 -0.00056 1.91784 A41 1.91209 0.00002 0.00000 0.00086 0.00086 1.91294 A42 1.91769 0.00005 0.00000 0.00041 0.00043 1.91812 A43 1.91261 -0.00007 0.00000 -0.00153 -0.00154 1.91107 A44 1.92953 0.00003 0.00000 0.00085 0.00085 1.93038 A45 2.07016 0.00003 0.00000 -0.00111 -0.00120 2.06896 A46 2.09530 -0.00002 0.00000 0.00144 0.00148 2.09678 A47 2.09025 -0.00001 0.00000 -0.00017 -0.00012 2.09013 A48 2.06787 -0.00005 0.00000 0.00102 0.00093 2.06880 A49 2.09808 0.00002 0.00000 -0.00148 -0.00143 2.09664 A50 2.09026 0.00003 0.00000 0.00006 0.00011 2.09036 D1 -0.90701 -0.00002 0.00000 -0.02021 -0.02019 -0.92719 D2 3.13002 0.00002 0.00000 -0.02017 -0.02015 3.10987 D3 1.13040 -0.00005 0.00000 -0.01838 -0.01836 1.11204 D4 1.13621 -0.00005 0.00000 -0.01769 -0.01760 1.11861 D5 -1.10995 -0.00001 0.00000 -0.01765 -0.01756 -1.12751 D6 -3.10956 -0.00008 0.00000 -0.01586 -0.01577 -3.12533 D7 -3.02067 -0.00002 0.00000 -0.02065 -0.02065 -3.04131 D8 1.01636 0.00002 0.00000 -0.02061 -0.02061 0.99575 D9 -0.98326 -0.00005 0.00000 -0.01882 -0.01882 -1.00208 D10 1.24187 -0.00001 0.00000 -0.03162 -0.03169 1.21019 D11 -0.93159 -0.00002 0.00000 -0.03359 -0.03360 -0.96519 D12 -2.93082 0.00002 0.00000 -0.03387 -0.03394 -2.96476 D13 3.03486 -0.00004 0.00000 -0.03252 -0.03254 3.00232 D14 0.86140 -0.00005 0.00000 -0.03449 -0.03446 0.82694 D15 -1.13783 -0.00001 0.00000 -0.03476 -0.03480 -1.17263 D16 -0.51113 -0.00004 0.00000 -0.04269 -0.04269 -0.55382 D17 -2.68460 -0.00005 0.00000 -0.04466 -0.04460 -2.72920 D18 1.59936 -0.00001 0.00000 -0.04494 -0.04494 1.55442 D19 -1.14617 -0.00001 0.00000 -0.00668 -0.00663 -1.15279 D20 1.74521 -0.00002 0.00000 -0.00599 -0.00594 1.73927 D21 -2.98404 0.00001 0.00000 -0.00309 -0.00311 -2.98716 D22 -0.09267 0.00000 0.00000 -0.00241 -0.00242 -0.09509 D23 0.57414 0.00001 0.00000 0.00732 0.00724 0.58138 D24 -2.81768 0.00000 0.00000 0.00800 0.00794 -2.80974 D25 -3.09101 -0.00001 0.00000 -0.02072 -0.02074 -3.11175 D26 0.94395 -0.00001 0.00000 -0.01925 -0.01927 0.92468 D27 -1.09401 -0.00003 0.00000 -0.01996 -0.01999 -1.11400 D28 1.14369 0.00001 0.00000 -0.01725 -0.01734 1.12635 D29 -1.10454 0.00001 0.00000 -0.01579 -0.01587 -1.12041 D30 3.14069 -0.00001 0.00000 -0.01650 -0.01659 3.12410 D31 -0.97643 0.00000 0.00000 -0.02107 -0.02107 -0.99749 D32 3.05853 0.00000 0.00000 -0.01960 -0.01959 3.03893 D33 1.02057 -0.00002 0.00000 -0.02031 -0.02032 1.00026 D34 0.99170 0.00001 0.00000 -0.03349 -0.03348 0.95822 D35 2.99316 -0.00003 0.00000 -0.03560 -0.03552 2.95764 D36 -1.18490 0.00002 0.00000 -0.03138 -0.03131 -1.21621 D37 -0.79953 -0.00002 0.00000 -0.03416 -0.03419 -0.83372 D38 1.20193 -0.00005 0.00000 -0.03627 -0.03623 1.16570 D39 -2.97613 -0.00001 0.00000 -0.03205 -0.03202 -3.00815 D40 2.76578 -0.00002 0.00000 -0.04365 -0.04371 2.72207 D41 -1.51594 -0.00005 0.00000 -0.04576 -0.04575 -1.56169 D42 0.58918 -0.00001 0.00000 -0.04154 -0.04154 0.54764 D43 1.15852 -0.00002 0.00000 -0.00647 -0.00652 1.15200 D44 -1.73507 -0.00001 0.00000 -0.00468 -0.00474 -1.73981 D45 2.99072 -0.00001 0.00000 -0.00354 -0.00351 2.98721 D46 0.09713 0.00000 0.00000 -0.00175 -0.00173 0.09539 D47 -0.58697 -0.00002 0.00000 0.00583 0.00591 -0.58106 D48 2.80263 0.00000 0.00000 0.00762 0.00769 2.81032 D49 -0.02335 0.00002 0.00000 0.02441 0.02442 0.00106 D50 1.75944 0.00006 0.00000 0.01549 0.01544 1.77488 D51 -1.93511 0.00001 0.00000 0.01733 0.01730 -1.91782 D52 -1.78382 -0.00001 0.00000 0.01154 0.01161 -1.77221 D53 -0.00102 0.00003 0.00000 0.00262 0.00263 0.00161 D54 2.58761 -0.00002 0.00000 0.00446 0.00449 2.59209 D55 1.90270 -0.00006 0.00000 0.01447 0.01451 1.91721 D56 -2.59769 -0.00002 0.00000 0.00556 0.00553 -2.59216 D57 -0.00906 -0.00007 0.00000 0.00740 0.00739 -0.00167 D58 2.16429 0.00003 0.00000 -0.00010 -0.00021 2.16408 D59 -2.47305 0.00000 0.00000 0.00506 0.00508 -2.46797 D60 0.19059 0.00004 0.00000 0.00098 0.00099 0.19158 D61 -2.14989 0.00001 0.00000 -0.01370 -0.01358 -2.16347 D62 -0.17610 0.00003 0.00000 -0.01315 -0.01316 -0.18926 D63 2.47935 -0.00003 0.00000 -0.01147 -0.01148 2.46787 D64 -0.05114 0.00001 0.00000 0.05533 0.05533 0.00419 D65 2.11343 0.00002 0.00000 0.05864 0.05859 2.17202 D66 -2.15240 0.00003 0.00000 0.05983 0.05985 -2.09255 D67 -2.22194 0.00005 0.00000 0.05952 0.05957 -2.16237 D68 -0.05737 0.00005 0.00000 0.06283 0.06283 0.00546 D69 1.95998 0.00006 0.00000 0.06402 0.06409 2.02407 D70 2.04142 0.00003 0.00000 0.06092 0.06090 2.10232 D71 -2.07719 0.00004 0.00000 0.06423 0.06416 -2.01304 D72 -0.05985 0.00005 0.00000 0.06542 0.06542 0.00557 D73 0.29235 -0.00001 0.00000 0.01398 0.01401 0.30636 D74 -1.79231 -0.00005 0.00000 0.01384 0.01385 -1.77846 D75 2.36740 -0.00004 0.00000 0.01259 0.01260 2.38000 D76 -0.29800 -0.00003 0.00000 -0.00917 -0.00919 -0.30719 D77 1.78711 -0.00007 0.00000 -0.00966 -0.00966 1.77745 D78 -2.37272 -0.00005 0.00000 -0.00933 -0.00933 -2.38204 D79 -0.00934 0.00000 0.00000 0.01062 0.01062 0.00128 D80 2.88540 -0.00001 0.00000 0.00861 0.00862 2.89401 D81 -2.90145 0.00001 0.00000 0.00970 0.00969 -2.89176 D82 -0.00672 0.00000 0.00000 0.00769 0.00769 0.00097 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.105701 0.001800 NO RMS Displacement 0.022121 0.001200 NO Predicted change in Energy=-2.568909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675461 0.211422 0.066676 2 6 0 -0.675877 -2.521302 0.067550 3 6 0 1.149507 -0.464960 -1.161809 4 1 0 0.821981 0.187766 -1.959393 5 6 0 1.149025 -1.848244 -1.159759 6 1 0 0.822449 -2.503571 -1.955620 7 1 0 -0.539156 -3.600372 0.015625 8 1 0 -0.537316 1.290210 0.013355 9 6 0 -1.682219 -1.933896 -0.900112 10 1 0 -1.507384 -2.325260 -1.911364 11 1 0 -2.679759 -2.296981 -0.616942 12 6 0 -1.684200 -0.376204 -0.898115 13 1 0 -1.515915 0.018364 -1.909149 14 1 0 -2.681281 -0.016820 -0.608398 15 8 0 2.213076 -2.298981 -0.381568 16 8 0 2.211599 -0.011054 -0.383900 17 6 0 3.011720 -1.155330 -0.118268 18 1 0 3.897730 -1.155899 -0.777827 19 1 0 3.314269 -1.153146 0.932546 20 6 0 -0.353097 -0.448749 1.237974 21 6 0 -0.354041 -1.860270 1.238800 22 1 0 0.114194 0.090935 2.057807 23 1 0 0.111657 -2.399829 2.059593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732725 0.000000 3 C 2.301560 3.011958 0.000000 4 H 2.519494 3.700153 1.081418 0.000000 5 C 3.012493 2.299904 1.383285 2.211721 0.000000 6 H 3.701973 2.517640 2.212021 2.691340 1.081434 7 H 3.814572 1.088935 3.750832 4.483679 2.702116 8 H 1.088903 3.814415 2.703147 2.637197 3.750978 9 C 2.559420 1.514642 3.200770 3.448847 2.844414 10 H 3.322574 2.155444 3.328906 3.426886 2.801600 11 H 3.282777 2.129411 4.279772 4.498703 3.893019 12 C 1.514491 2.559429 2.847333 2.779446 3.203517 13 H 2.155810 3.326095 2.810088 2.344564 3.338819 14 H 2.128646 3.278870 3.896412 3.760304 4.281279 15 O 3.853141 2.932095 2.259112 3.257083 1.393180 16 O 2.930466 3.852618 1.392556 2.110153 2.259710 17 C 3.936689 3.936849 2.243530 3.160475 2.243762 18 H 4.847353 4.847357 2.859646 3.558338 2.860174 19 H 4.304617 4.305965 3.089680 4.046339 3.090176 20 C 1.382636 2.401990 2.831438 3.465417 3.156593 21 C 2.401894 1.382884 3.157605 3.975666 2.830625 22 H 2.145385 3.377738 3.427363 4.080225 3.896668 23 H 3.377856 2.145507 3.898498 4.832439 3.427041 6 7 8 9 10 6 H 0.000000 7 H 2.634909 0.000000 8 H 4.485376 4.890583 0.000000 9 C 2.777047 2.218628 3.541198 0.000000 10 H 2.337066 2.505327 4.209180 1.098347 0.000000 11 H 3.755023 2.584792 4.225549 1.098682 1.746652 12 C 3.453593 3.541371 2.218796 1.557695 2.203805 13 H 3.439515 4.213557 2.504250 2.203890 2.343641 14 H 4.502784 4.221369 2.586791 2.181376 2.899078 15 O 2.110293 3.070205 4.539043 3.946580 4.022783 16 O 3.257711 4.539766 3.067187 4.373284 4.638915 17 C 3.160146 4.313337 4.312035 4.821878 5.000623 18 H 3.558198 5.127472 5.126310 5.635252 5.645137 19 H 4.046519 4.656022 4.652915 5.378950 5.719267 20 C 3.975329 3.385481 2.134855 2.922950 3.843436 21 C 3.464431 2.135036 3.385385 2.518813 3.386732 22 H 4.831219 4.268854 2.458152 4.009529 4.921568 23 H 4.078961 2.458184 4.269034 3.492125 4.288981 11 12 13 14 15 11 H 0.000000 12 C 2.181646 0.000000 13 H 2.895712 1.098267 0.000000 14 H 2.280178 1.098755 1.746787 0.000000 15 O 4.898493 4.376375 4.648544 5.405038 0.000000 16 O 5.404179 3.946518 4.027606 4.898030 2.287929 17 C 5.826232 4.823574 5.008422 5.826379 1.419542 18 H 6.677673 5.637406 5.653879 6.679042 2.074058 19 H 6.295843 5.379560 5.725238 6.293836 2.062150 20 C 3.502860 2.517931 3.387436 3.002681 3.554084 21 C 3.007234 2.922017 3.845620 3.496640 3.067271 22 H 4.545612 3.491406 4.289436 3.864575 4.008435 23 H 3.868646 4.008517 4.924181 4.538438 3.222639 16 17 18 19 20 16 O 0.000000 17 C 1.421310 0.000000 18 H 2.075786 1.104551 0.000000 19 H 2.062350 1.093504 1.807155 0.000000 20 C 3.065896 3.696031 4.757420 3.746870 0.000000 21 C 3.554612 3.696880 4.758202 3.748375 1.411521 22 H 3.220472 3.831988 4.889842 3.613091 1.087081 23 H 4.010818 3.834348 4.892103 3.616791 2.167434 21 22 23 21 C 0.000000 22 H 2.167306 0.000000 23 H 1.087061 2.490766 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103017 -1.366449 0.285853 2 6 0 1.102724 1.366275 0.287460 3 6 0 -0.756081 -0.690245 -0.890446 4 1 0 -0.451024 -1.342670 -1.697134 5 6 0 -0.755912 0.693038 -0.888033 6 1 0 -0.452107 1.348666 -1.692616 7 1 0 0.964302 2.445321 0.239708 8 1 0 0.963712 -2.445261 0.236159 9 6 0 2.081509 0.779402 -0.708382 10 1 0 1.878094 1.170986 -1.714190 11 1 0 3.086547 1.142687 -0.453383 12 6 0 2.083964 -0.778290 -0.706867 13 1 0 1.887314 -1.172636 -1.712854 14 1 0 3.088921 -1.137475 -0.445507 15 8 0 -1.797695 1.143276 -0.079995 16 8 0 -1.795670 -1.144650 -0.082991 17 6 0 -2.588282 -0.000666 0.205432 18 1 0 -3.492556 -0.000166 -0.428855 19 1 0 -2.861049 -0.003210 1.264367 20 6 0 0.813666 -0.706677 1.465963 21 6 0 0.814255 0.704844 1.467147 22 1 0 0.369847 -1.246706 2.298513 23 1 0 0.371766 1.244058 2.300906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539387 0.9991183 0.9274041 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 649.1760146165 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_631Gd_TSopt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005339 -0.000016 0.001506 Ang= 0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584686 A.U. after 11 cycles NFock= 11 Conv=0.86D-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 0.000021343 0.000045811 -0.000072125 2 6 0.000019413 0.000019555 0.000034527 3 6 -0.000357017 0.000207807 -0.000099308 4 1 -0.000032287 0.000058633 0.000031183 5 6 0.000148856 -0.000147090 -0.000002723 6 1 0.000002134 -0.000007060 0.000005248 7 1 0.000011325 -0.000000471 0.000014403 8 1 -0.000004844 0.000011329 0.000008378 9 6 0.000061222 0.000013157 -0.000071714 10 1 -0.000017515 0.000003522 -0.000010578 11 1 -0.000012994 0.000022452 0.000034053 12 6 -0.000076054 -0.000029001 -0.000001760 13 1 0.000026385 -0.000014855 -0.000020018 14 1 -0.000002870 -0.000011883 -0.000015984 15 8 -0.000335975 -0.000326610 -0.000015934 16 8 0.000392517 -0.000384335 -0.000036986 17 6 0.000100987 0.000565180 0.000143880 18 1 0.000006104 0.000088047 0.000003169 19 1 0.000026960 -0.000054639 0.000009637 20 6 0.000052667 -0.000128130 0.000105244 21 6 -0.000032061 0.000067022 -0.000044189 22 1 -0.000008360 -0.000003520 0.000000515 23 1 0.000010066 0.000005078 0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565180 RMS 0.000130918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422484 RMS 0.000054464 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03882 0.00062 0.00266 0.00367 0.00549 Eigenvalues --- 0.01346 0.01444 0.01500 0.01602 0.02303 Eigenvalues --- 0.02405 0.02532 0.02837 0.03216 0.03546 Eigenvalues --- 0.03632 0.04080 0.04363 0.04647 0.05184 Eigenvalues --- 0.05191 0.05475 0.07173 0.07202 0.07505 Eigenvalues --- 0.07541 0.07945 0.08525 0.09190 0.09538 Eigenvalues --- 0.09567 0.10141 0.10659 0.10977 0.11804 Eigenvalues --- 0.11868 0.12647 0.14570 0.18601 0.18978 Eigenvalues --- 0.23136 0.25517 0.25778 0.25894 0.28662 Eigenvalues --- 0.29211 0.29885 0.30412 0.31510 0.31910 Eigenvalues --- 0.31955 0.32753 0.33970 0.35268 0.35272 Eigenvalues --- 0.35974 0.36064 0.37345 0.38794 0.39100 Eigenvalues --- 0.41566 0.41585 0.43834 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D59 1 -0.56633 -0.55828 -0.17448 0.17365 0.15638 D63 R10 D23 D47 D52 1 -0.15496 0.12360 0.11820 -0.11666 -0.11277 RFO step: Lambda0=8.838027889D-08 Lambda=-4.00566482D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00169280 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34932 -0.00004 0.00000 0.00034 0.00034 4.34966 R2 2.05773 0.00001 0.00000 0.00004 0.00004 2.05777 R3 2.86197 0.00006 0.00000 0.00025 0.00025 2.86222 R4 2.61280 0.00011 0.00000 0.00019 0.00019 2.61299 R5 4.34619 -0.00003 0.00000 0.00053 0.00053 4.34672 R6 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05778 R7 2.86226 0.00004 0.00000 -0.00001 -0.00001 2.86225 R8 2.61327 -0.00003 0.00000 -0.00016 -0.00016 2.61312 R9 2.04358 0.00002 0.00000 -0.00005 -0.00005 2.04354 R10 2.61403 0.00014 0.00000 0.00030 0.00030 2.61433 R11 2.63155 0.00018 0.00000 0.00065 0.00065 2.63220 R12 2.04361 0.00000 0.00000 -0.00001 -0.00001 2.04360 R13 2.63273 -0.00001 0.00000 -0.00051 -0.00051 2.63221 R14 2.07557 0.00000 0.00000 -0.00004 -0.00004 2.07553 R15 2.07621 0.00001 0.00000 0.00007 0.00007 2.07628 R16 2.94362 -0.00002 0.00000 -0.00009 -0.00009 2.94353 R17 2.07542 0.00002 0.00000 0.00010 0.00010 2.07552 R18 2.07635 0.00000 0.00000 -0.00005 -0.00005 2.07630 R19 2.68255 0.00042 0.00000 0.00223 0.00223 2.68477 R20 2.68589 -0.00029 0.00000 -0.00198 -0.00198 2.68391 R21 2.08730 0.00000 0.00000 -0.00001 -0.00001 2.08729 R22 2.06642 0.00002 0.00000 0.00008 0.00008 2.06650 R23 2.66739 -0.00008 0.00000 -0.00019 -0.00019 2.66720 R24 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R25 2.05425 0.00000 0.00000 0.00002 0.00002 2.05426 A1 1.73596 0.00000 0.00000 0.00032 0.00032 1.73628 A2 1.64495 -0.00002 0.00000 -0.00119 -0.00119 1.64376 A3 1.69812 0.00001 0.00000 0.00009 0.00009 1.69821 A4 2.02384 0.00002 0.00000 -0.00010 -0.00009 2.02374 A5 2.07709 -0.00001 0.00000 -0.00007 -0.00007 2.07702 A6 2.10563 -0.00001 0.00000 0.00049 0.00048 2.10612 A7 1.73648 -0.00001 0.00000 -0.00027 -0.00027 1.73621 A8 1.64363 -0.00002 0.00000 0.00061 0.00061 1.64424 A9 1.69856 0.00002 0.00000 0.00009 0.00009 1.69865 A10 2.02335 0.00001 0.00000 0.00027 0.00027 2.02362 A11 2.07698 -0.00001 0.00000 -0.00013 -0.00013 2.07686 A12 2.10638 0.00000 0.00000 -0.00033 -0.00033 2.10605 A13 1.54693 -0.00003 0.00000 -0.00118 -0.00118 1.54575 A14 1.86796 0.00000 0.00000 0.00009 0.00009 1.86805 A15 1.78319 0.00007 0.00000 0.00156 0.00156 1.78475 A16 2.22002 0.00006 0.00000 0.00123 0.00123 2.22125 A17 2.03337 0.00003 0.00000 -0.00059 -0.00059 2.03278 A18 1.90222 -0.00010 0.00000 -0.00077 -0.00077 1.90145 A19 1.86891 -0.00003 0.00000 -0.00021 -0.00021 1.86870 A20 1.54656 0.00000 0.00000 -0.00013 -0.00013 1.54643 A21 1.78571 -0.00001 0.00000 -0.00107 -0.00107 1.78464 A22 2.22055 0.00000 0.00000 0.00003 0.00003 2.22058 A23 1.90085 0.00002 0.00000 0.00062 0.00062 1.90147 A24 2.03271 0.00000 0.00000 0.00004 0.00004 2.03274 A25 1.92225 0.00001 0.00000 0.00048 0.00048 1.92273 A26 1.88643 -0.00001 0.00000 -0.00044 -0.00044 1.88599 A27 1.96909 0.00002 0.00000 0.00006 0.00005 1.96914 A28 1.83804 0.00001 0.00000 0.00023 0.00023 1.83827 A29 1.93660 0.00000 0.00000 0.00005 0.00005 1.93665 A30 1.90603 -0.00003 0.00000 -0.00039 -0.00039 1.90564 A31 1.96923 -0.00002 0.00000 -0.00003 -0.00003 1.96920 A32 1.92302 0.00001 0.00000 -0.00028 -0.00028 1.92274 A33 1.88551 0.00002 0.00000 0.00045 0.00045 1.88595 A34 1.93680 0.00000 0.00000 -0.00013 -0.00013 1.93668 A35 1.90559 -0.00001 0.00000 0.00001 0.00001 1.90560 A36 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A37 1.84694 -0.00001 0.00000 -0.00019 -0.00019 1.84675 A38 1.84558 0.00018 0.00000 0.00145 0.00145 1.84703 A39 1.87259 -0.00008 0.00000 -0.00013 -0.00014 1.87245 A40 1.91784 0.00008 0.00000 0.00019 0.00019 1.91804 A41 1.91294 0.00000 0.00000 -0.00098 -0.00098 1.91196 A42 1.91812 -0.00006 0.00000 -0.00026 -0.00026 1.91785 A43 1.91107 0.00008 0.00000 0.00142 0.00142 1.91248 A44 1.93038 -0.00002 0.00000 -0.00022 -0.00022 1.93015 A45 2.06896 -0.00001 0.00000 0.00002 0.00002 2.06898 A46 2.09678 0.00001 0.00000 -0.00010 -0.00010 2.09668 A47 2.09013 0.00000 0.00000 0.00013 0.00013 2.09026 A48 2.06880 0.00003 0.00000 0.00008 0.00008 2.06887 A49 2.09664 -0.00001 0.00000 0.00004 0.00004 2.09668 A50 2.09036 -0.00002 0.00000 -0.00013 -0.00013 2.09023 D1 -0.92719 0.00001 0.00000 0.00125 0.00125 -0.92595 D2 3.10987 -0.00004 0.00000 0.00035 0.00035 3.11022 D3 1.11204 0.00004 0.00000 0.00049 0.00049 1.11254 D4 1.11861 0.00003 0.00000 0.00094 0.00094 1.11955 D5 -1.12751 -0.00002 0.00000 0.00004 0.00004 -1.12747 D6 -3.12533 0.00006 0.00000 0.00018 0.00018 -3.12515 D7 -3.04131 0.00002 0.00000 0.00121 0.00121 -3.04010 D8 0.99575 -0.00004 0.00000 0.00032 0.00032 0.99607 D9 -1.00208 0.00004 0.00000 0.00046 0.00046 -1.00161 D10 1.21019 0.00001 0.00000 0.00282 0.00282 1.21300 D11 -0.96519 0.00002 0.00000 0.00321 0.00321 -0.96198 D12 -2.96476 0.00000 0.00000 0.00311 0.00311 -2.96165 D13 3.00232 0.00001 0.00000 0.00255 0.00255 3.00486 D14 0.82694 0.00001 0.00000 0.00294 0.00294 0.82988 D15 -1.17263 0.00000 0.00000 0.00284 0.00284 -1.16978 D16 -0.55382 0.00001 0.00000 0.00335 0.00335 -0.55047 D17 -2.72920 0.00002 0.00000 0.00375 0.00375 -2.72545 D18 1.55442 0.00000 0.00000 0.00365 0.00365 1.55807 D19 -1.15279 0.00001 0.00000 0.00044 0.00044 -1.15235 D20 1.73927 0.00001 0.00000 0.00070 0.00070 1.73997 D21 -2.98716 0.00000 0.00000 0.00003 0.00003 -2.98713 D22 -0.09509 0.00000 0.00000 0.00029 0.00029 -0.09480 D23 0.58138 -0.00001 0.00000 -0.00079 -0.00080 0.58058 D24 -2.80974 -0.00001 0.00000 -0.00054 -0.00054 -2.81028 D25 -3.11175 0.00000 0.00000 0.00064 0.00064 -3.11111 D26 0.92468 0.00001 0.00000 0.00071 0.00071 0.92539 D27 -1.11400 0.00001 0.00000 0.00079 0.00079 -1.11321 D28 1.12635 0.00000 0.00000 0.00027 0.00027 1.12662 D29 -1.12041 0.00000 0.00000 0.00033 0.00033 -1.12008 D30 3.12410 0.00000 0.00000 0.00042 0.00042 3.12452 D31 -0.99749 0.00000 0.00000 0.00047 0.00047 -0.99703 D32 3.03893 0.00000 0.00000 0.00053 0.00053 3.03947 D33 1.00026 0.00000 0.00000 0.00062 0.00062 1.00087 D34 0.95822 -0.00001 0.00000 0.00288 0.00288 0.96110 D35 2.95764 0.00000 0.00000 0.00317 0.00317 2.96081 D36 -1.21621 -0.00003 0.00000 0.00241 0.00241 -1.21380 D37 -0.83372 0.00000 0.00000 0.00282 0.00282 -0.83091 D38 1.16570 0.00002 0.00000 0.00310 0.00310 1.16880 D39 -3.00815 -0.00001 0.00000 0.00235 0.00235 -3.00581 D40 2.72207 0.00001 0.00000 0.00330 0.00330 2.72538 D41 -1.56169 0.00002 0.00000 0.00359 0.00359 -1.55810 D42 0.54764 -0.00001 0.00000 0.00283 0.00283 0.55048 D43 1.15200 0.00000 0.00000 0.00043 0.00043 1.15244 D44 -1.73981 0.00000 0.00000 0.00053 0.00053 -1.73928 D45 2.98721 0.00001 0.00000 0.00014 0.00014 2.98734 D46 0.09539 0.00001 0.00000 0.00023 0.00023 0.09563 D47 -0.58106 0.00001 0.00000 -0.00028 -0.00028 -0.58133 D48 2.81032 0.00001 0.00000 -0.00018 -0.00018 2.81014 D49 0.00106 0.00001 0.00000 -0.00055 -0.00055 0.00052 D50 1.77488 -0.00001 0.00000 -0.00089 -0.00089 1.77399 D51 -1.91782 0.00003 0.00000 0.00051 0.00051 -1.91731 D52 -1.77221 0.00002 0.00000 0.00038 0.00038 -1.77183 D53 0.00161 -0.00001 0.00000 0.00004 0.00004 0.00165 D54 2.59209 0.00003 0.00000 0.00143 0.00143 2.59353 D55 1.91721 0.00005 0.00000 0.00095 0.00094 1.91816 D56 -2.59216 0.00003 0.00000 0.00060 0.00060 -2.59155 D57 -0.00167 0.00007 0.00000 0.00200 0.00200 0.00033 D58 2.16408 -0.00003 0.00000 -0.00245 -0.00245 2.16163 D59 -2.46797 -0.00002 0.00000 -0.00315 -0.00315 -2.47112 D60 0.19158 -0.00003 0.00000 -0.00298 -0.00298 0.18859 D61 -2.16347 0.00001 0.00000 0.00072 0.00072 -2.16275 D62 -0.18926 -0.00001 0.00000 0.00023 0.00023 -0.18903 D63 2.46787 0.00002 0.00000 0.00142 0.00142 2.46929 D64 0.00419 0.00001 0.00000 -0.00403 -0.00403 0.00016 D65 2.17202 0.00001 0.00000 -0.00452 -0.00452 2.16751 D66 -2.09255 0.00001 0.00000 -0.00459 -0.00459 -2.09714 D67 -2.16237 -0.00001 0.00000 -0.00474 -0.00474 -2.16711 D68 0.00546 -0.00001 0.00000 -0.00522 -0.00522 0.00024 D69 2.02407 -0.00002 0.00000 -0.00529 -0.00529 2.01878 D70 2.10232 -0.00001 0.00000 -0.00483 -0.00483 2.09749 D71 -2.01304 -0.00001 0.00000 -0.00531 -0.00531 -2.01834 D72 0.00557 -0.00001 0.00000 -0.00538 -0.00538 0.00020 D73 0.30636 -0.00001 0.00000 -0.00216 -0.00216 0.30420 D74 -1.77846 0.00006 0.00000 -0.00187 -0.00187 -1.78033 D75 2.38000 0.00004 0.00000 -0.00108 -0.00108 2.37892 D76 -0.30719 0.00003 0.00000 0.00316 0.00316 -0.30404 D77 1.77745 0.00005 0.00000 0.00316 0.00316 1.78061 D78 -2.38204 0.00004 0.00000 0.00363 0.00363 -2.37842 D79 0.00128 0.00000 0.00000 -0.00073 -0.00073 0.00055 D80 2.89401 0.00000 0.00000 -0.00080 -0.00080 2.89321 D81 -2.89176 0.00000 0.00000 -0.00095 -0.00095 -2.89271 D82 0.00097 0.00000 0.00000 -0.00102 -0.00102 -0.00005 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.008367 0.001800 NO RMS Displacement 0.001692 0.001200 NO Predicted change in Energy=-1.958423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675889 0.211313 0.067020 2 6 0 -0.675282 -2.521440 0.067338 3 6 0 1.149195 -0.464148 -1.162138 4 1 0 0.821021 0.190053 -1.958212 5 6 0 1.149016 -1.847590 -1.160956 6 1 0 0.821806 -2.502509 -1.956884 7 1 0 -0.537927 -3.600413 0.015188 8 1 0 -0.538399 1.290229 0.014181 9 6 0 -1.682974 -1.934236 -0.899032 10 1 0 -1.511311 -2.327163 -1.910198 11 1 0 -2.680243 -2.295553 -0.612514 12 6 0 -1.683389 -0.376590 -0.899105 13 1 0 -1.512179 0.016356 -1.910336 14 1 0 -2.680815 -0.015818 -0.612419 15 8 0 2.212417 -2.299316 -0.382937 16 8 0 2.212970 -0.011397 -0.385237 17 6 0 3.011608 -1.154998 -0.117842 18 1 0 3.898963 -1.155682 -0.775581 19 1 0 3.312250 -1.154274 0.933564 20 6 0 -0.353166 -0.449139 1.238181 21 6 0 -0.353166 -1.860561 1.238499 22 1 0 0.113475 0.090685 2.058290 23 1 0 0.113518 -2.399983 2.058832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732753 0.000000 3 C 2.301740 3.012105 0.000000 4 H 2.518483 3.700536 1.081393 0.000000 5 C 3.012853 2.300183 1.383442 2.212506 0.000000 6 H 3.701906 2.517757 2.212176 2.692562 1.081428 7 H 3.814574 1.088930 3.750818 4.484270 2.702125 8 H 1.088924 3.814497 2.703616 2.636047 3.751563 9 C 2.559465 1.514636 3.201807 3.450284 2.845396 10 H 3.324332 2.155768 3.332973 3.431975 2.805119 11 H 3.280789 2.129106 4.280271 4.499776 3.894185 12 C 1.514624 2.559429 2.846117 2.777563 3.202331 13 H 2.155766 3.324454 2.805993 2.340146 3.334339 14 H 2.129074 3.280606 3.895146 3.757179 4.280641 15 O 3.853314 2.931022 2.259521 3.257980 1.392908 16 O 2.932514 3.853198 1.392901 2.110060 2.259500 17 C 3.936828 3.936320 2.244194 3.161454 2.244330 18 H 4.848497 4.847631 2.861620 3.561368 2.861723 19 H 4.303601 4.303476 3.089830 4.046703 3.089868 20 C 1.382737 2.401888 2.831756 3.464709 3.157226 21 C 2.401910 1.382801 3.157549 3.975260 2.830919 22 H 2.145414 3.377755 3.428077 4.079557 3.897794 23 H 3.377772 2.145463 3.898042 4.831717 3.427015 6 7 8 9 10 6 H 0.000000 7 H 2.635020 0.000000 8 H 4.485546 4.890642 0.000000 9 C 2.777752 2.218801 3.541354 0.000000 10 H 2.340163 2.505145 4.211332 1.098324 0.000000 11 H 3.756928 2.585766 4.223514 1.098720 1.746820 12 C 3.451729 3.541335 2.218869 1.557647 2.203782 13 H 3.434288 4.211629 2.504948 2.203795 2.343518 14 H 4.501063 4.223172 2.586181 2.181321 2.897289 15 O 2.110070 3.068508 4.539771 3.946354 4.024854 16 O 3.257461 4.539692 3.069820 4.374891 4.643118 17 C 3.161185 4.312418 4.312669 4.822507 5.004329 18 H 3.560662 5.127184 5.128000 5.637323 5.650734 19 H 4.046571 4.653050 4.652780 5.377641 5.720961 20 C 3.975591 3.385318 2.134921 2.922599 3.844549 21 C 3.464553 2.134880 3.385372 2.518503 3.387227 22 H 4.831978 4.268817 2.458094 4.009151 4.922887 23 H 4.078990 2.458027 4.268871 3.491886 4.289356 11 12 13 14 15 11 H 0.000000 12 C 2.181346 0.000000 13 H 2.897177 1.098319 0.000000 14 H 2.279735 1.098728 1.746806 0.000000 15 O 4.898044 4.374998 4.644124 5.404696 0.000000 16 O 5.404863 3.947028 4.025348 4.899057 2.287920 17 C 5.826039 4.822788 5.004972 5.826321 1.420720 18 H 6.679210 5.637809 5.651707 6.679775 2.075213 19 H 6.293079 5.377721 5.721298 6.293090 2.062505 20 C 3.499943 2.518481 3.387204 3.005068 3.554348 21 C 3.005121 2.922501 3.844643 3.499560 3.066557 22 H 4.542266 3.491884 4.289320 3.866793 4.009645 23 H 3.866794 4.009039 4.922995 4.541820 3.221451 16 17 18 19 20 16 O 0.000000 17 C 1.420263 0.000000 18 H 2.074688 1.104545 0.000000 19 H 2.062480 1.093545 1.807045 0.000000 20 C 3.067923 3.695773 4.757630 3.745035 0.000000 21 C 3.555415 3.695833 4.757518 3.745278 1.411422 22 H 3.223216 3.832291 4.890213 3.612077 1.087080 23 H 4.010800 3.832339 4.889967 3.612466 2.167270 21 22 23 21 C 0.000000 22 H 2.167296 0.000000 23 H 1.087069 2.490668 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103314 -1.366380 0.287460 2 6 0 1.102552 1.366373 0.286268 3 6 0 -0.755937 -0.691689 -0.889819 4 1 0 -0.450433 -1.346321 -1.694515 5 6 0 -0.755808 0.691754 -0.889416 6 1 0 -0.451342 1.346242 -1.694669 7 1 0 0.963707 2.445310 0.237432 8 1 0 0.964446 -2.445332 0.239144 9 6 0 2.082467 0.778672 -0.707965 10 1 0 1.882171 1.171025 -1.714074 11 1 0 3.087438 1.140193 -0.450047 12 6 0 2.082973 -0.778974 -0.707179 13 1 0 1.883175 -1.172493 -1.712927 14 1 0 3.088150 -1.139541 -0.448695 15 8 0 -1.796742 1.143869 -0.081803 16 8 0 -1.797222 -1.144052 -0.082808 17 6 0 -2.588025 -0.000337 0.206490 18 1 0 -3.493677 -0.000061 -0.425818 19 1 0 -2.858727 -0.000485 1.266000 20 6 0 0.813897 -0.705287 1.466933 21 6 0 0.813821 0.706135 1.466462 22 1 0 0.370735 -1.244672 2.300248 23 1 0 0.370557 1.245996 2.299400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536398 0.9990342 0.9273892 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 649.1509572864 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_631Gd_TSopt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000447 0.000005 0.000101 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586349 A.U. after 9 cycles NFock= 9 Conv=0.30D-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 0.000018923 0.000000604 -0.000022159 2 6 -0.000007733 -0.000011227 0.000007148 3 6 0.000010052 -0.000016680 0.000032247 4 1 0.000015960 -0.000009313 -0.000009265 5 6 -0.000031674 0.000001776 -0.000020457 6 1 -0.000017001 -0.000005652 0.000009727 7 1 0.000001890 -0.000000093 -0.000003408 8 1 -0.000005199 0.000000663 0.000003533 9 6 0.000002870 0.000000076 -0.000003334 10 1 0.000001142 -0.000001659 0.000000557 11 1 0.000001313 -0.000000173 -0.000001533 12 6 0.000000262 0.000007899 0.000001203 13 1 0.000000847 -0.000000507 -0.000000022 14 1 0.000001231 0.000002897 -0.000002737 15 8 0.000101174 0.000102998 -0.000017001 16 8 -0.000078329 0.000107518 -0.000000973 17 6 -0.000006702 -0.000169127 0.000009976 18 1 0.000001944 -0.000024716 0.000004921 19 1 -0.000007247 0.000017402 0.000003919 20 6 -0.000007477 -0.000000029 0.000007418 21 6 0.000006056 0.000001045 0.000000501 22 1 -0.000000010 -0.000001846 -0.000001390 23 1 -0.000002291 -0.000001855 0.000001130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169127 RMS 0.000032680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106808 RMS 0.000013454 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03872 -0.00117 0.00337 0.00374 0.00540 Eigenvalues --- 0.01346 0.01444 0.01501 0.01603 0.02304 Eigenvalues --- 0.02427 0.02539 0.02829 0.03213 0.03554 Eigenvalues --- 0.03644 0.04080 0.04362 0.04658 0.05178 Eigenvalues --- 0.05194 0.05473 0.07106 0.07204 0.07505 Eigenvalues --- 0.07519 0.07950 0.08526 0.09178 0.09552 Eigenvalues --- 0.09727 0.10177 0.10660 0.11003 0.11804 Eigenvalues --- 0.11868 0.12659 0.14570 0.18610 0.18976 Eigenvalues --- 0.23266 0.25515 0.25806 0.25895 0.28660 Eigenvalues --- 0.29258 0.29886 0.30412 0.31510 0.31911 Eigenvalues --- 0.31955 0.32759 0.33976 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37368 0.38794 0.39103 Eigenvalues --- 0.41566 0.41592 0.43835 Eigenvectors required to have negative eigenvalues: R1 R5 D56 D54 D59 1 -0.56728 -0.55780 0.17379 -0.17375 0.15668 D63 R10 D23 D47 D52 1 -0.15603 0.12342 0.11799 -0.11636 -0.11347 RFO step: Lambda0=7.201302991D-10 Lambda=-1.16652806D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06295029 RMS(Int)= 0.00245623 Iteration 2 RMS(Cart)= 0.00320200 RMS(Int)= 0.00063364 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00063364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34966 -0.00001 0.00000 -0.00273 -0.00271 4.34695 R2 2.05777 0.00000 0.00000 0.00043 0.00043 2.05820 R3 2.86222 0.00000 0.00000 0.00041 0.00050 2.86272 R4 2.61299 0.00001 0.00000 0.00201 0.00200 2.61499 R5 4.34672 0.00000 0.00000 0.00315 0.00302 4.34973 R6 2.05778 0.00000 0.00000 -0.00046 -0.00046 2.05732 R7 2.86225 0.00000 0.00000 0.00066 0.00075 2.86300 R8 2.61312 0.00000 0.00000 -0.00025 -0.00030 2.61282 R9 2.04354 0.00000 0.00000 0.00007 0.00007 2.04361 R10 2.61433 -0.00001 0.00000 -0.00153 -0.00213 2.61220 R11 2.63220 -0.00001 0.00000 -0.00779 -0.00782 2.62438 R12 2.04360 0.00000 0.00000 -0.00106 -0.00106 2.04254 R13 2.63221 0.00002 0.00000 0.00275 0.00249 2.63470 R14 2.07553 0.00000 0.00000 -0.00146 -0.00146 2.07407 R15 2.07628 0.00000 0.00000 0.00046 0.00046 2.07674 R16 2.94353 0.00001 0.00000 -0.00048 -0.00025 2.94328 R17 2.07552 0.00000 0.00000 0.00146 0.00146 2.07699 R18 2.07630 0.00000 0.00000 -0.00051 -0.00051 2.07579 R19 2.68477 -0.00011 0.00000 -0.02220 -0.02197 2.66280 R20 2.68391 0.00010 0.00000 0.02437 0.02483 2.70873 R21 2.08729 0.00000 0.00000 -0.00067 -0.00067 2.08662 R22 2.06650 0.00000 0.00000 0.00106 0.00106 2.06756 R23 2.66720 0.00000 0.00000 -0.00014 -0.00020 2.66700 R24 2.05428 0.00000 0.00000 0.00000 0.00000 2.05429 R25 2.05426 0.00000 0.00000 0.00033 0.00033 2.05459 A1 1.73628 0.00000 0.00000 0.01437 0.01463 1.75091 A2 1.64376 0.00000 0.00000 -0.02136 -0.02211 1.62165 A3 1.69821 0.00000 0.00000 -0.00299 -0.00249 1.69572 A4 2.02374 0.00000 0.00000 -0.00466 -0.00369 2.02005 A5 2.07702 0.00000 0.00000 -0.00469 -0.00470 2.07232 A6 2.10612 0.00000 0.00000 0.01368 0.01270 2.11882 A7 1.73621 0.00000 0.00000 -0.01271 -0.01242 1.72379 A8 1.64424 0.00000 0.00000 0.01833 0.01759 1.66183 A9 1.69865 0.00000 0.00000 0.00654 0.00698 1.70563 A10 2.02362 0.00000 0.00000 0.00530 0.00622 2.02984 A11 2.07686 0.00000 0.00000 0.00520 0.00520 2.08206 A12 2.10605 0.00000 0.00000 -0.01581 -0.01674 2.08932 A13 1.54575 0.00000 0.00000 -0.01057 -0.01011 1.53564 A14 1.86805 0.00000 0.00000 -0.00190 -0.00326 1.86479 A15 1.78475 -0.00001 0.00000 0.02190 0.02288 1.80762 A16 2.22125 -0.00001 0.00000 -0.00751 -0.00773 2.21353 A17 2.03278 0.00000 0.00000 -0.00230 -0.00213 2.03065 A18 1.90145 0.00001 0.00000 0.00589 0.00583 1.90728 A19 1.86870 0.00000 0.00000 0.00270 0.00167 1.87037 A20 1.54643 0.00000 0.00000 0.00396 0.00431 1.55073 A21 1.78464 0.00001 0.00000 -0.01081 -0.01016 1.77448 A22 2.22058 0.00001 0.00000 0.00809 0.00786 2.22844 A23 1.90147 -0.00001 0.00000 -0.00118 -0.00125 1.90022 A24 2.03274 0.00000 0.00000 -0.00558 -0.00524 2.02750 A25 1.92273 0.00000 0.00000 0.00680 0.00796 1.93069 A26 1.88599 0.00000 0.00000 -0.01067 -0.00972 1.87627 A27 1.96914 0.00000 0.00000 0.00321 -0.00022 1.96892 A28 1.83827 0.00000 0.00000 0.00399 0.00349 1.84176 A29 1.93665 0.00000 0.00000 -0.00065 0.00029 1.93694 A30 1.90564 0.00000 0.00000 -0.00308 -0.00203 1.90361 A31 1.96920 0.00000 0.00000 -0.00249 -0.00579 1.96341 A32 1.92274 0.00000 0.00000 -0.00593 -0.00492 1.91783 A33 1.88595 0.00000 0.00000 0.01054 0.01157 1.89752 A34 1.93668 0.00000 0.00000 0.00010 0.00092 1.93760 A35 1.90560 0.00000 0.00000 0.00140 0.00251 1.90811 A36 1.83825 0.00000 0.00000 -0.00326 -0.00375 1.83450 A37 1.84675 0.00003 0.00000 0.01634 0.01467 1.86142 A38 1.84703 -0.00003 0.00000 0.00125 0.00001 1.84704 A39 1.87245 0.00000 0.00000 0.00428 0.00362 1.87607 A40 1.91804 -0.00002 0.00000 -0.00201 -0.00176 1.91628 A41 1.91196 0.00001 0.00000 0.01241 0.01249 1.92446 A42 1.91785 0.00002 0.00000 0.00281 0.00302 1.92087 A43 1.91248 -0.00001 0.00000 -0.01416 -0.01406 1.89843 A44 1.93015 0.00000 0.00000 -0.00312 -0.00315 1.92700 A45 2.06898 0.00000 0.00000 0.00349 0.00275 2.07173 A46 2.09668 0.00000 0.00000 -0.00459 -0.00425 2.09243 A47 2.09026 0.00000 0.00000 -0.00101 -0.00065 2.08960 A48 2.06887 0.00000 0.00000 -0.00300 -0.00379 2.06508 A49 2.09668 0.00000 0.00000 0.00448 0.00483 2.10152 A50 2.09023 0.00000 0.00000 0.00116 0.00153 2.09176 D1 -0.92595 0.00000 0.00000 0.04286 0.04297 -0.88298 D2 3.11022 0.00000 0.00000 0.05521 0.05555 -3.11742 D3 1.11254 -0.00001 0.00000 0.03984 0.04021 1.15274 D4 1.11955 0.00000 0.00000 0.03566 0.03647 1.15602 D5 -1.12747 0.00000 0.00000 0.04802 0.04905 -1.07842 D6 -3.12515 -0.00001 0.00000 0.03265 0.03370 -3.09145 D7 -3.04010 0.00000 0.00000 0.04497 0.04488 -2.99522 D8 0.99607 0.00000 0.00000 0.05733 0.05746 1.05353 D9 -1.00161 -0.00001 0.00000 0.04196 0.04212 -0.95950 D10 1.21300 0.00000 0.00000 0.09461 0.09413 1.30713 D11 -0.96198 0.00000 0.00000 0.10086 0.10086 -0.86113 D12 -2.96165 0.00000 0.00000 0.10202 0.10154 -2.86010 D13 3.00486 0.00000 0.00000 0.09895 0.09865 3.10352 D14 0.82988 0.00000 0.00000 0.10519 0.10538 0.93526 D15 -1.16978 0.00000 0.00000 0.10635 0.10606 -1.06372 D16 -0.55047 0.00000 0.00000 0.10875 0.10863 -0.44184 D17 -2.72545 0.00000 0.00000 0.11499 0.11535 -2.61010 D18 1.55807 0.00000 0.00000 0.11616 0.11604 1.67411 D19 -1.15235 0.00000 0.00000 0.01819 0.01860 -1.13375 D20 1.73997 0.00000 0.00000 0.00857 0.00905 1.74902 D21 -2.98713 0.00000 0.00000 0.00441 0.00424 -2.98289 D22 -0.09480 0.00000 0.00000 -0.00521 -0.00532 -0.10012 D23 0.58058 0.00000 0.00000 -0.00587 -0.00643 0.57415 D24 -2.81028 0.00000 0.00000 -0.01550 -0.01598 -2.82627 D25 -3.11111 0.00000 0.00000 0.05572 0.05542 -3.05569 D26 0.92539 0.00000 0.00000 0.04502 0.04502 0.97041 D27 -1.11321 -0.00001 0.00000 0.05072 0.05025 -1.06296 D28 1.12662 0.00000 0.00000 0.04828 0.04728 1.17390 D29 -1.12008 0.00000 0.00000 0.03758 0.03688 -1.08319 D30 3.12452 -0.00001 0.00000 0.04328 0.04211 -3.11656 D31 -0.99703 0.00000 0.00000 0.05975 0.05959 -0.93744 D32 3.03947 0.00000 0.00000 0.04905 0.04919 3.08865 D33 1.00087 -0.00001 0.00000 0.05475 0.05441 1.05529 D34 0.96110 0.00000 0.00000 0.10090 0.10095 1.06205 D35 2.96081 0.00000 0.00000 0.10332 0.10385 3.06466 D36 -1.21380 0.00000 0.00000 0.09418 0.09459 -1.11921 D37 -0.83091 0.00000 0.00000 0.10480 0.10462 -0.72628 D38 1.16880 0.00000 0.00000 0.10722 0.10753 1.27633 D39 -3.00581 0.00000 0.00000 0.09809 0.09827 -2.90754 D40 2.72538 0.00000 0.00000 0.11693 0.11649 2.84186 D41 -1.55810 0.00000 0.00000 0.11935 0.11939 -1.43871 D42 0.55048 0.00000 0.00000 0.11021 0.11013 0.66061 D43 1.15244 0.00000 0.00000 0.01478 0.01427 1.16671 D44 -1.73928 0.00000 0.00000 0.00279 0.00225 -1.73703 D45 2.98734 0.00000 0.00000 0.00526 0.00537 2.99271 D46 0.09563 0.00000 0.00000 -0.00673 -0.00665 0.08898 D47 -0.58133 0.00000 0.00000 -0.00741 -0.00683 -0.58816 D48 2.81014 0.00000 0.00000 -0.01940 -0.01885 2.79129 D49 0.00052 0.00000 0.00000 -0.06874 -0.06870 -0.06818 D50 1.77399 0.00000 0.00000 -0.05737 -0.05774 1.71625 D51 -1.91731 -0.00001 0.00000 -0.05708 -0.05726 -1.97457 D52 -1.77183 -0.00001 0.00000 -0.04946 -0.04898 -1.82081 D53 0.00165 -0.00001 0.00000 -0.03809 -0.03802 -0.03637 D54 2.59353 -0.00001 0.00000 -0.03780 -0.03754 2.55599 D55 1.91816 -0.00001 0.00000 -0.04183 -0.04126 1.87690 D56 -2.59155 -0.00001 0.00000 -0.03046 -0.03030 -2.62185 D57 0.00033 -0.00001 0.00000 -0.03017 -0.02982 -0.02949 D58 2.16163 0.00000 0.00000 -0.01228 -0.01286 2.14877 D59 -2.47112 0.00000 0.00000 -0.01367 -0.01323 -2.48435 D60 0.18859 0.00000 0.00000 -0.02259 -0.02239 0.16621 D61 -2.16275 0.00000 0.00000 0.06852 0.06959 -2.09316 D62 -0.18903 0.00001 0.00000 0.06607 0.06630 -0.12273 D63 2.46929 0.00001 0.00000 0.07101 0.07120 2.54049 D64 0.00016 0.00000 0.00000 -0.14802 -0.14787 -0.14772 D65 2.16751 0.00000 0.00000 -0.15763 -0.15793 2.00958 D66 -2.09714 0.00000 0.00000 -0.16069 -0.16046 -2.25760 D67 -2.16711 0.00000 0.00000 -0.15889 -0.15845 -2.32556 D68 0.00024 0.00000 0.00000 -0.16850 -0.16850 -0.16826 D69 2.01878 0.00000 0.00000 -0.17156 -0.17104 1.84774 D70 2.09749 0.00000 0.00000 -0.16154 -0.16164 1.93585 D71 -2.01834 0.00000 0.00000 -0.17114 -0.17170 -2.19004 D72 0.00020 0.00000 0.00000 -0.17421 -0.17423 -0.17404 D73 0.30420 -0.00001 0.00000 -0.08045 -0.08033 0.22387 D74 -1.78033 -0.00002 0.00000 -0.08524 -0.08512 -1.86545 D75 2.37892 -0.00002 0.00000 -0.08808 -0.08816 2.29076 D76 -0.30404 0.00001 0.00000 0.06386 0.06365 -0.24039 D77 1.78061 -0.00001 0.00000 0.06556 0.06538 1.84600 D78 -2.37842 0.00000 0.00000 0.05436 0.05442 -2.32400 D79 0.00055 0.00000 0.00000 -0.04251 -0.04248 -0.04193 D80 2.89321 0.00000 0.00000 -0.03008 -0.03004 2.86317 D81 -2.89271 0.00000 0.00000 -0.03240 -0.03242 -2.92513 D82 -0.00005 0.00000 0.00000 -0.01997 -0.01998 -0.02003 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.299620 0.001800 NO RMS Displacement 0.062947 0.001200 NO Predicted change in Energy=-3.379105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696251 0.209570 0.065769 2 6 0 -0.642541 -2.522189 0.064788 3 6 0 1.153357 -0.425335 -1.145538 4 1 0 0.836457 0.262317 -1.917677 5 6 0 1.136649 -1.806138 -1.207982 6 1 0 0.779135 -2.426605 -2.017598 7 1 0 -0.473688 -3.595563 -0.002998 8 1 0 -0.592728 1.293077 0.026460 9 6 0 -1.705732 -1.950746 -0.850854 10 1 0 -1.639187 -2.401849 -1.849203 11 1 0 -2.683482 -2.257676 -0.453962 12 6 0 -1.656660 -0.396381 -0.936887 13 1 0 -1.395113 -0.065849 -1.951948 14 1 0 -2.660636 0.009753 -0.753308 15 8 0 2.219486 -2.303504 -0.484134 16 8 0 2.217964 -0.014988 -0.353777 17 6 0 2.999361 -1.191479 -0.108980 18 1 0 3.924679 -1.163542 -0.710847 19 1 0 3.239165 -1.239278 0.957452 20 6 0 -0.368434 -0.447954 1.238409 21 6 0 -0.314880 -1.858241 1.232485 22 1 0 0.072083 0.104723 2.064387 23 1 0 0.182498 -2.384295 2.043643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732287 0.000000 3 C 2.300309 3.014455 0.000000 4 H 2.507196 3.724390 1.081429 0.000000 5 C 3.007498 2.301780 1.382315 2.207326 0.000000 6 H 3.669687 2.523219 2.214862 2.691389 1.080867 7 H 3.812256 1.088686 3.742060 4.501745 2.692064 8 H 1.089151 3.815784 2.715756 2.623871 3.757622 9 C 2.554646 1.515033 3.253937 3.535319 2.868376 10 H 3.372796 2.161284 3.492857 3.637483 2.910550 11 H 3.210375 2.122383 4.307793 4.569770 3.919928 12 C 1.514886 2.559463 2.817901 2.758888 3.140617 13 H 2.153009 3.266068 2.697077 2.255831 3.160998 14 H 2.137667 3.339569 3.858715 3.694482 4.233622 15 O 3.888374 2.922386 2.258673 3.248269 1.394225 16 O 2.952812 3.826715 1.388762 2.105052 2.259895 17 C 3.956138 3.881294 2.251480 3.172233 2.248402 18 H 4.882783 4.827737 2.900713 3.609242 2.903995 19 H 4.287395 4.184538 3.071753 4.036602 3.070995 20 C 1.383794 2.398953 2.828350 3.452119 3.177227 21 C 2.404685 1.382645 3.140690 3.968106 2.839988 22 H 2.143783 3.377833 3.428372 4.057824 3.936126 23 H 3.378212 2.148388 3.866648 4.808770 3.437693 6 7 8 9 10 6 H 0.000000 7 H 2.644738 0.000000 8 H 4.460518 4.890177 0.000000 9 C 2.786090 2.223110 3.539893 0.000000 10 H 2.424305 2.488336 4.273834 1.097552 0.000000 11 H 3.803053 2.622308 4.148482 1.098965 1.748724 12 C 3.350051 3.536429 2.216812 1.557517 2.203298 13 H 3.210115 4.135978 2.530731 2.204933 2.350963 14 H 4.400715 4.282991 2.555621 2.182868 2.839043 15 O 2.107433 3.025573 4.593979 3.958063 4.094196 16 O 3.264112 4.493167 3.123396 4.403367 4.776088 17 C 3.177698 4.225272 4.369721 4.823357 5.099952 18 H 3.632819 5.075570 5.194763 5.686900 5.812562 19 H 4.038863 4.501091 4.686467 5.313019 5.746930 20 C 3.979141 3.385205 2.133147 2.900306 3.868574 21 C 3.476054 2.137739 3.385631 2.506657 3.397955 22 H 4.854910 4.273647 2.450981 3.985501 4.952528 23 H 4.105051 2.467081 4.265333 3.483029 4.298033 11 12 13 14 15 11 H 0.000000 12 C 2.179908 0.000000 13 H 2.950926 1.099094 0.000000 14 H 2.287218 1.098460 1.744707 0.000000 15 O 4.903275 4.343570 4.497433 5.407328 0.000000 16 O 5.391091 3.936774 3.951084 4.894995 2.292226 17 C 5.792279 4.795429 4.896426 5.821828 1.409094 18 H 6.703053 5.638348 5.571845 6.689155 2.063637 19 H 6.173085 5.316775 5.596256 6.268527 2.061672 20 C 3.390968 2.528656 3.373197 3.070932 3.620435 21 C 2.934950 2.939997 3.810537 3.596574 3.093227 22 H 4.417709 3.499615 4.279336 3.926345 4.111673 23 H 3.803670 4.027140 4.881475 4.651646 3.247384 16 17 18 19 20 16 O 0.000000 17 C 1.433401 0.000000 18 H 2.087953 1.104191 0.000000 19 H 2.064233 1.094105 1.805238 0.000000 20 C 3.067894 3.702747 4.768909 3.704039 0.000000 21 C 3.511283 3.637072 4.715189 3.618010 1.411316 22 H 3.235221 3.869447 4.914562 3.614146 1.087082 23 H 3.937558 3.740497 4.804308 3.440071 2.168258 21 22 23 21 C 0.000000 22 H 2.166801 0.000000 23 H 1.087242 2.491552 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131559 -1.368853 0.249155 2 6 0 1.069139 1.361647 0.325755 3 6 0 -0.758762 -0.708290 -0.882993 4 1 0 -0.465144 -1.373037 -1.683862 5 6 0 -0.748511 0.673767 -0.907598 6 1 0 -0.419699 1.317833 -1.710927 7 1 0 0.894734 2.435783 0.293341 8 1 0 1.030258 -2.451274 0.183188 9 6 0 2.103571 0.820086 -0.639639 10 1 0 2.002910 1.298332 -1.622375 11 1 0 3.092818 1.119930 -0.266533 12 6 0 2.056660 -0.731495 -0.767135 13 1 0 1.763047 -1.034915 -1.781893 14 1 0 3.067402 -1.138434 -0.627795 15 8 0 -1.808627 1.146500 -0.135237 16 8 0 -1.795540 -1.144719 -0.068572 17 6 0 -2.572242 0.021348 0.234183 18 1 0 -3.516692 0.006267 -0.337679 19 1 0 -2.777123 0.038672 1.308794 20 6 0 0.840250 -0.745338 1.449677 21 6 0 0.782035 0.664343 1.484654 22 1 0 0.428799 -1.322431 2.273946 23 1 0 0.309831 1.165737 2.325915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9493566 1.0002914 0.9296790 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 649.2565772400 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_631Gd_TSopt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010226 -0.000210 -0.002316 Ang= -1.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490198695 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 -0.000671988 0.000180914 0.000610298 2 6 0.000356139 0.000120472 -0.000332985 3 6 -0.000633688 0.001280577 -0.001506094 4 1 -0.000468538 0.000306233 0.000290747 5 6 0.000698823 -0.000277199 0.001237735 6 1 0.000688232 0.000337994 -0.000450714 7 1 -0.000227320 -0.000025183 0.000300376 8 1 0.000341177 -0.000035933 -0.000289904 9 6 -0.000201732 0.000389351 0.000128567 10 1 0.000288210 0.000205558 -0.000102261 11 1 -0.000136179 0.000007081 -0.000230893 12 6 0.000131051 -0.000674863 -0.000143358 13 1 -0.000327068 0.000049486 -0.000067571 14 1 -0.000069337 -0.000289025 0.000416899 15 8 -0.003776319 -0.005049629 -0.000433497 16 8 0.003291715 -0.004941081 0.000044588 17 6 0.000646169 0.007722124 0.000730807 18 1 -0.000176923 0.001140835 -0.000018981 19 1 0.000196356 -0.000663619 0.000045301 20 6 0.000216374 0.000180384 -0.000179799 21 6 -0.000172396 -0.000066863 -0.000037645 22 1 0.000037138 0.000057575 0.000000524 23 1 -0.000029895 0.000044810 -0.000012140 ------------------------------------------------------------------- Cartesian Forces: Max 0.007722124 RMS 0.001464982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005218143 RMS 0.000614155 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03867 0.00066 0.00214 0.00359 0.00462 Eigenvalues --- 0.01346 0.01445 0.01501 0.01603 0.02305 Eigenvalues --- 0.02429 0.02543 0.02827 0.03214 0.03554 Eigenvalues --- 0.03643 0.04078 0.04362 0.04678 0.05178 Eigenvalues --- 0.05195 0.05475 0.07095 0.07202 0.07506 Eigenvalues --- 0.07514 0.07951 0.08525 0.09162 0.09554 Eigenvalues --- 0.09883 0.10190 0.10660 0.11036 0.11802 Eigenvalues --- 0.11868 0.12679 0.14556 0.18577 0.18979 Eigenvalues --- 0.23576 0.25500 0.25838 0.25950 0.28633 Eigenvalues --- 0.29501 0.29890 0.30409 0.31507 0.31908 Eigenvalues --- 0.32006 0.32759 0.33976 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37457 0.38795 0.39118 Eigenvalues --- 0.41545 0.41622 0.43831 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 0.56689 0.55779 -0.17720 0.17094 0.15716 D59 R10 D47 D23 D42 1 -0.15244 -0.12340 0.11747 -0.11693 -0.11307 RFO step: Lambda0=6.164746855D-09 Lambda=-6.02326552D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03302626 RMS(Int)= 0.00069717 Iteration 2 RMS(Cart)= 0.00092016 RMS(Int)= 0.00018270 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00018270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34695 0.00031 0.00000 0.00728 0.00730 4.35425 R2 2.05820 0.00001 0.00000 -0.00025 -0.00025 2.05795 R3 2.86272 0.00020 0.00000 -0.00019 -0.00016 2.86256 R4 2.61499 -0.00021 0.00000 -0.00149 -0.00150 2.61349 R5 4.34973 0.00005 0.00000 -0.00533 -0.00537 4.34437 R6 2.05732 -0.00003 0.00000 0.00018 0.00018 2.05750 R7 2.86300 0.00016 0.00000 -0.00051 -0.00048 2.86252 R8 2.61282 -0.00007 0.00000 0.00043 0.00040 2.61322 R9 2.04361 0.00012 0.00000 -0.00016 -0.00016 2.04344 R10 2.61220 0.00049 0.00000 0.00213 0.00199 2.61419 R11 2.62438 0.00052 0.00000 0.00614 0.00615 2.63053 R12 2.04254 -0.00008 0.00000 0.00088 0.00088 2.04342 R13 2.63470 -0.00025 0.00000 -0.00202 -0.00209 2.63261 R14 2.07407 0.00003 0.00000 0.00077 0.00077 2.07484 R15 2.07674 0.00004 0.00000 -0.00023 -0.00023 2.07651 R16 2.94328 -0.00058 0.00000 -0.00102 -0.00094 2.94234 R17 2.07699 0.00000 0.00000 -0.00079 -0.00079 2.07619 R18 2.07579 0.00003 0.00000 0.00035 0.00035 2.07614 R19 2.66280 0.00522 0.00000 0.02437 0.02440 2.68720 R20 2.70873 -0.00441 0.00000 -0.02552 -0.02539 2.68335 R21 2.08662 -0.00011 0.00000 0.00023 0.00023 2.08685 R22 2.06756 0.00012 0.00000 -0.00057 -0.00057 2.06699 R23 2.66700 0.00002 0.00000 0.00043 0.00038 2.66738 R24 2.05429 0.00005 0.00000 0.00003 0.00003 2.05432 R25 2.05459 -0.00004 0.00000 -0.00024 -0.00024 2.05435 A1 1.75091 -0.00011 0.00000 -0.00868 -0.00861 1.74230 A2 1.62165 0.00014 0.00000 0.01227 0.01203 1.63368 A3 1.69572 -0.00012 0.00000 -0.00155 -0.00140 1.69433 A4 2.02005 0.00014 0.00000 0.00153 0.00182 2.02187 A5 2.07232 -0.00001 0.00000 0.00363 0.00360 2.07592 A6 2.11882 -0.00009 0.00000 -0.00612 -0.00636 2.11246 A7 1.72379 -0.00001 0.00000 0.00667 0.00676 1.73055 A8 1.66183 0.00023 0.00000 -0.00694 -0.00714 1.65469 A9 1.70563 -0.00007 0.00000 -0.00338 -0.00327 1.70236 A10 2.02984 0.00004 0.00000 -0.00336 -0.00310 2.02674 A11 2.08206 0.00000 0.00000 -0.00360 -0.00359 2.07846 A12 2.08932 -0.00010 0.00000 0.00861 0.00836 2.09767 A13 1.53564 -0.00013 0.00000 0.00321 0.00331 1.53895 A14 1.86479 -0.00003 0.00000 0.00203 0.00163 1.86642 A15 1.80762 0.00029 0.00000 -0.01136 -0.01103 1.79659 A16 2.21353 0.00030 0.00000 0.00839 0.00835 2.22187 A17 2.03065 0.00022 0.00000 0.00136 0.00138 2.03203 A18 1.90728 -0.00054 0.00000 -0.00665 -0.00669 1.90059 A19 1.87037 -0.00011 0.00000 -0.00022 -0.00045 1.86992 A20 1.55073 0.00029 0.00000 0.00228 0.00236 1.55309 A21 1.77448 -0.00015 0.00000 0.00196 0.00206 1.77654 A22 2.22844 -0.00038 0.00000 -0.00865 -0.00872 2.21972 A23 1.90022 0.00046 0.00000 0.00360 0.00356 1.90379 A24 2.02750 -0.00013 0.00000 0.00296 0.00309 2.03060 A25 1.93069 0.00004 0.00000 -0.00445 -0.00413 1.92656 A26 1.87627 0.00005 0.00000 0.00495 0.00519 1.88146 A27 1.96892 0.00007 0.00000 0.00153 0.00061 1.96954 A28 1.84176 0.00005 0.00000 -0.00117 -0.00130 1.84046 A29 1.93694 -0.00010 0.00000 -0.00099 -0.00075 1.93619 A30 1.90361 -0.00011 0.00000 0.00024 0.00053 1.90414 A31 1.96341 0.00009 0.00000 0.00560 0.00471 1.96812 A32 1.91783 0.00007 0.00000 0.00226 0.00252 1.92035 A33 1.89752 -0.00001 0.00000 -0.00729 -0.00700 1.89053 A34 1.93760 -0.00008 0.00000 -0.00075 -0.00053 1.93707 A35 1.90811 -0.00013 0.00000 -0.00269 -0.00239 1.90572 A36 1.83450 0.00007 0.00000 0.00240 0.00227 1.83676 A37 1.86142 -0.00131 0.00000 -0.01191 -0.01248 1.84894 A38 1.84704 0.00153 0.00000 0.00483 0.00435 1.85139 A39 1.87607 -0.00015 0.00000 -0.00226 -0.00255 1.87352 A40 1.91628 0.00095 0.00000 0.00125 0.00135 1.91762 A41 1.92446 -0.00046 0.00000 -0.01242 -0.01237 1.91208 A42 1.92087 -0.00104 0.00000 -0.00319 -0.00314 1.91773 A43 1.89843 0.00069 0.00000 0.01417 0.01425 1.91268 A44 1.92700 -0.00001 0.00000 0.00239 0.00236 1.92936 A45 2.07173 0.00004 0.00000 -0.00130 -0.00150 2.07023 A46 2.09243 -0.00004 0.00000 0.00219 0.00228 2.09470 A47 2.08960 0.00002 0.00000 0.00035 0.00044 2.09005 A48 2.06508 0.00000 0.00000 0.00280 0.00258 2.06766 A49 2.10152 0.00001 0.00000 -0.00292 -0.00282 2.09870 A50 2.09176 -0.00001 0.00000 -0.00142 -0.00132 2.09045 D1 -0.88298 0.00009 0.00000 -0.01641 -0.01636 -0.89933 D2 -3.11742 -0.00018 0.00000 -0.02686 -0.02675 3.13902 D3 1.15274 0.00031 0.00000 -0.01512 -0.01501 1.13773 D4 1.15602 0.00025 0.00000 -0.01331 -0.01308 1.14294 D5 -1.07842 -0.00002 0.00000 -0.02376 -0.02347 -1.10189 D6 -3.09145 0.00047 0.00000 -0.01202 -0.01173 -3.10318 D7 -2.99522 0.00017 0.00000 -0.01754 -0.01755 -3.01277 D8 1.05353 -0.00011 0.00000 -0.02799 -0.02795 1.02558 D9 -0.95950 0.00039 0.00000 -0.01626 -0.01620 -0.97570 D10 1.30713 -0.00010 0.00000 -0.05030 -0.05040 1.25673 D11 -0.86113 -0.00011 0.00000 -0.05504 -0.05502 -0.91615 D12 -2.86010 -0.00022 0.00000 -0.05509 -0.05520 -2.91531 D13 3.10352 -0.00014 0.00000 -0.05358 -0.05365 3.04986 D14 0.93526 -0.00014 0.00000 -0.05832 -0.05827 0.87698 D15 -1.06372 -0.00025 0.00000 -0.05837 -0.05845 -1.12218 D16 -0.44184 -0.00004 0.00000 -0.05520 -0.05521 -0.49705 D17 -2.61010 -0.00004 0.00000 -0.05994 -0.05984 -2.66994 D18 1.67411 -0.00015 0.00000 -0.05998 -0.06002 1.61409 D19 -1.13375 -0.00016 0.00000 -0.01090 -0.01079 -1.14453 D20 1.74902 -0.00007 0.00000 -0.00553 -0.00541 1.74362 D21 -2.98289 0.00005 0.00000 -0.00079 -0.00083 -2.98372 D22 -0.10012 0.00014 0.00000 0.00458 0.00455 -0.09557 D23 0.57415 -0.00009 0.00000 0.00143 0.00127 0.57542 D24 -2.82627 0.00000 0.00000 0.00680 0.00665 -2.81961 D25 -3.05569 -0.00019 0.00000 -0.02682 -0.02690 -3.08259 D26 0.97041 0.00013 0.00000 -0.01838 -0.01836 0.95205 D27 -1.06296 0.00021 0.00000 -0.02207 -0.02223 -1.08518 D28 1.17390 -0.00028 0.00000 -0.02306 -0.02334 1.15055 D29 -1.08319 0.00004 0.00000 -0.01461 -0.01480 -1.09800 D30 -3.11656 0.00013 0.00000 -0.01830 -0.01867 -3.13523 D31 -0.93744 -0.00021 0.00000 -0.02978 -0.02982 -0.96726 D32 3.08865 0.00011 0.00000 -0.02133 -0.02127 3.06738 D33 1.05529 0.00020 0.00000 -0.02502 -0.02514 1.03015 D34 1.06205 -0.00012 0.00000 -0.05369 -0.05367 1.00837 D35 3.06466 -0.00001 0.00000 -0.05463 -0.05449 3.01017 D36 -1.11921 -0.00007 0.00000 -0.05008 -0.04995 -1.16916 D37 -0.72628 -0.00023 0.00000 -0.05692 -0.05697 -0.78325 D38 1.27633 -0.00012 0.00000 -0.05786 -0.05778 1.21855 D39 -2.90754 -0.00018 0.00000 -0.05331 -0.05324 -2.96078 D40 2.84186 -0.00008 0.00000 -0.05999 -0.06009 2.78177 D41 -1.43871 0.00002 0.00000 -0.06093 -0.06090 -1.49961 D42 0.66061 -0.00003 0.00000 -0.05638 -0.05637 0.60424 D43 1.16671 0.00014 0.00000 -0.00662 -0.00675 1.15996 D44 -1.73703 0.00014 0.00000 0.00079 0.00065 -1.73638 D45 2.99271 0.00008 0.00000 -0.00184 -0.00180 2.99091 D46 0.08898 0.00008 0.00000 0.00557 0.00559 0.09457 D47 -0.58816 -0.00007 0.00000 0.00150 0.00165 -0.58651 D48 2.79129 -0.00006 0.00000 0.00891 0.00905 2.80034 D49 -0.06818 0.00019 0.00000 0.03434 0.03436 -0.03382 D50 1.71625 0.00030 0.00000 0.03305 0.03296 1.74921 D51 -1.97457 0.00021 0.00000 0.03060 0.03062 -1.94396 D52 -1.82081 0.00025 0.00000 0.02469 0.02483 -1.79598 D53 -0.03637 0.00036 0.00000 0.02339 0.02343 -0.01294 D54 2.55599 0.00027 0.00000 0.02094 0.02109 2.57707 D55 1.87690 0.00025 0.00000 0.01914 0.01938 1.89627 D56 -2.62185 0.00037 0.00000 0.01784 0.01797 -2.60388 D57 -0.02949 0.00028 0.00000 0.01539 0.01563 -0.01386 D58 2.14877 0.00001 0.00000 0.01162 0.01158 2.16035 D59 -2.48435 0.00007 0.00000 0.00983 0.01007 -2.47428 D60 0.16621 0.00013 0.00000 0.01761 0.01773 0.18394 D61 -2.09316 0.00010 0.00000 -0.04106 -0.04070 -2.13386 D62 -0.12273 0.00008 0.00000 -0.03909 -0.03893 -0.16167 D63 2.54049 -0.00012 0.00000 -0.04538 -0.04522 2.49527 D64 -0.14772 0.00007 0.00000 0.07598 0.07603 -0.07168 D65 2.00958 0.00016 0.00000 0.08250 0.08243 2.09200 D66 -2.25760 0.00011 0.00000 0.08339 0.08346 -2.17414 D67 -2.32556 0.00005 0.00000 0.08148 0.08161 -2.24395 D68 -0.16826 0.00013 0.00000 0.08800 0.08800 -0.08026 D69 1.84774 0.00009 0.00000 0.08889 0.08904 1.93678 D70 1.93585 0.00011 0.00000 0.08333 0.08331 2.01915 D71 -2.19004 0.00020 0.00000 0.08984 0.08970 -2.10034 D72 -0.17404 0.00015 0.00000 0.09073 0.09073 -0.08330 D73 0.22387 -0.00001 0.00000 0.04984 0.04980 0.27367 D74 -1.86545 0.00078 0.00000 0.05432 0.05434 -1.81111 D75 2.29076 0.00047 0.00000 0.05862 0.05854 2.34930 D76 -0.24039 -0.00004 0.00000 -0.04191 -0.04199 -0.28238 D77 1.84600 0.00043 0.00000 -0.04357 -0.04366 1.80234 D78 -2.32400 0.00021 0.00000 -0.03366 -0.03363 -2.35763 D79 -0.04193 0.00014 0.00000 0.02430 0.02429 -0.01764 D80 2.86317 0.00014 0.00000 0.01672 0.01672 2.87989 D81 -2.92513 0.00006 0.00000 0.01866 0.01865 -2.90648 D82 -0.02003 0.00006 0.00000 0.01108 0.01107 -0.00895 Item Value Threshold Converged? Maximum Force 0.005218 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.154012 0.001800 NO RMS Displacement 0.032991 0.001200 NO Predicted change in Energy=-3.494533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688502 0.211908 0.066204 2 6 0 -0.658724 -2.521060 0.065578 3 6 0 1.152865 -0.445777 -1.152820 4 1 0 0.832651 0.228483 -1.935212 5 6 0 1.143735 -1.828801 -1.182237 6 1 0 0.804052 -2.463027 -1.989487 7 1 0 -0.506070 -3.597547 0.007965 8 1 0 -0.566963 1.293043 0.017810 9 6 0 -1.694695 -1.942973 -0.876300 10 1 0 -1.573386 -2.363874 -1.883098 11 1 0 -2.683599 -2.279649 -0.535461 12 6 0 -1.672668 -0.386654 -0.917548 13 1 0 -1.459008 -0.022906 -1.932005 14 1 0 -2.674835 -0.004861 -0.678983 15 8 0 2.212731 -2.307386 -0.427930 16 8 0 2.217471 -0.018662 -0.364215 17 6 0 3.007691 -1.171290 -0.112615 18 1 0 3.909046 -1.155137 -0.750424 19 1 0 3.286135 -1.201355 0.944728 20 6 0 -0.361448 -0.446561 1.237586 21 6 0 -0.335189 -1.857833 1.235084 22 1 0 0.093319 0.099988 2.059932 23 1 0 0.146891 -2.390241 2.051149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.733131 0.000000 3 C 2.304170 3.012167 0.000000 4 H 2.513931 3.713132 1.081343 0.000000 5 C 3.013335 2.298939 1.383367 2.212728 0.000000 6 H 3.689019 2.523167 2.211556 2.692209 1.081332 7 H 3.814265 1.088782 3.746083 4.495176 2.695718 8 H 1.089021 3.815506 2.711398 2.628023 3.756663 9 C 2.558173 1.514778 3.229033 3.496282 2.857151 10 H 3.349247 2.158391 3.412455 3.537237 2.856616 11 H 3.248118 2.125945 4.296821 4.540268 3.907693 12 C 1.514803 2.559357 2.835927 2.773203 3.175212 13 H 2.154451 3.297206 2.758230 2.305408 3.255408 14 H 2.132560 3.309129 3.882038 3.732964 4.261631 15 O 3.874038 2.921380 2.261497 3.256863 1.393117 16 O 2.946711 3.836563 1.392016 2.108753 2.258024 17 C 3.950576 3.911039 2.246947 3.164178 2.247386 18 H 4.865505 4.836955 2.874308 3.575239 2.878755 19 H 4.308928 4.251640 3.085684 4.044512 3.083431 20 C 1.382998 2.401151 2.829697 3.456618 3.167287 21 C 2.403110 1.382856 3.148061 3.970811 2.833990 22 H 2.144463 3.378300 3.426699 4.065009 3.916025 23 H 3.377731 2.146770 3.880507 4.818615 3.429824 6 7 8 9 10 6 H 0.000000 7 H 2.644497 0.000000 8 H 4.474035 4.890979 0.000000 9 C 2.784488 2.220894 3.541612 0.000000 10 H 2.381882 2.497445 4.242568 1.097960 0.000000 11 H 3.783058 2.602652 4.189318 1.098842 1.748082 12 C 3.405072 3.539401 2.217850 1.557022 2.202622 13 H 3.328503 4.177276 2.515799 2.203797 2.344271 14 H 4.456754 4.252392 2.571615 2.180800 2.868454 15 O 2.108806 3.040789 4.570391 3.949913 4.056525 16 O 3.257941 4.512716 3.101546 4.389788 4.709313 17 C 3.169740 4.271741 4.343742 4.826089 5.054021 18 H 3.589825 5.102330 5.159305 5.660251 5.727221 19 H 4.045018 4.582584 4.682688 5.354886 5.741342 20 C 3.979764 3.385498 2.134552 2.912956 3.857921 21 C 3.473037 2.135796 3.385779 2.512657 3.392974 22 H 4.844788 4.271018 2.455527 3.999017 4.939232 23 H 4.094373 2.461411 4.267392 3.487326 4.293989 11 12 13 14 15 11 H 0.000000 12 C 2.179771 0.000000 13 H 2.922815 1.098675 0.000000 14 H 2.279328 1.098644 1.746032 0.000000 15 O 4.897589 4.361796 4.578511 5.408600 0.000000 16 O 5.400173 3.946489 3.996809 4.902441 2.289616 17 C 5.813608 4.813453 4.957859 5.828587 1.422005 18 H 6.691316 5.636845 5.611959 6.683991 2.075853 19 H 6.244310 5.359248 5.672805 6.292949 2.063902 20 C 3.449101 2.523389 3.380892 3.036462 3.586504 21 C 2.971159 2.930366 3.828888 3.545575 3.075648 22 H 4.484419 3.495843 4.284902 3.895552 4.059164 23 H 3.835942 4.017252 4.903947 4.594104 3.228063 16 17 18 19 20 16 O 0.000000 17 C 1.419965 0.000000 18 H 2.074164 1.104311 0.000000 19 H 2.062556 1.093805 1.806570 0.000000 20 C 3.065891 3.701266 4.763548 3.736354 0.000000 21 C 3.529360 3.669125 4.738097 3.691783 1.411519 22 H 3.225304 3.850931 4.902368 3.623706 1.087097 23 H 3.968082 3.788389 4.850578 3.534469 2.167529 21 22 23 21 C 0.000000 22 H 2.167269 0.000000 23 H 1.087115 2.490820 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.120748 -1.369608 0.263861 2 6 0 1.083496 1.362873 0.310376 3 6 0 -0.757373 -0.697432 -0.889413 4 1 0 -0.458404 -1.357381 -1.692149 5 6 0 -0.752889 0.685914 -0.895666 6 1 0 -0.438765 1.334739 -1.701663 7 1 0 0.926276 2.439679 0.275490 8 1 0 1.000797 -2.450161 0.200751 9 6 0 2.092970 0.804078 -0.671085 10 1 0 1.941033 1.241482 -1.666629 11 1 0 3.090522 1.138156 -0.353698 12 6 0 2.073996 -0.751389 -0.738012 13 1 0 1.831667 -1.098687 -1.751791 14 1 0 3.083769 -1.133909 -0.535392 15 8 0 -1.800604 1.148274 -0.102387 16 8 0 -1.797219 -1.141202 -0.077318 17 6 0 -2.582865 0.004468 0.216791 18 1 0 -3.502494 -0.003850 -0.394534 19 1 0 -2.830258 0.015822 1.282191 20 6 0 0.826395 -0.732020 1.455297 21 6 0 0.796218 0.679002 1.477458 22 1 0 0.397440 -1.293807 2.281236 23 1 0 0.336829 1.196031 2.316185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9523976 0.9992422 0.9277897 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 649.1225705299 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_631Gd_TSopt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003278 0.000387 0.000887 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490539159 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 -0.000109916 -0.000076549 0.000141289 2 6 0.000056247 0.000183673 -0.000015921 3 6 0.000361108 -0.000231767 -0.000114709 4 1 -0.000118951 -0.000017289 0.000042343 5 6 -0.000071494 -0.000023172 0.000089451 6 1 0.000126114 -0.000012714 -0.000056436 7 1 -0.000083114 -0.000017861 0.000051350 8 1 0.000092412 -0.000014214 -0.000055651 9 6 -0.000032684 -0.000145923 0.000070780 10 1 0.000128884 0.000026466 0.000002953 11 1 -0.000011322 -0.000107611 -0.000143686 12 6 0.000049315 0.000144683 -0.000026618 13 1 -0.000109378 0.000087937 -0.000005890 14 1 0.000028571 -0.000008410 0.000091690 15 8 0.000192886 0.000573818 0.000160359 16 8 -0.000337646 0.000440566 0.000126892 17 6 -0.000181477 -0.000755315 -0.000279196 18 1 0.000024622 -0.000129911 0.000000828 19 1 0.000008740 0.000064101 -0.000030324 20 6 0.000019857 0.000000789 -0.000042124 21 6 -0.000023033 0.000006572 -0.000013653 22 1 -0.000008977 0.000004096 0.000006711 23 1 -0.000000764 0.000008036 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755315 RMS 0.000165802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616482 RMS 0.000072886 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03866 0.00038 0.00082 0.00363 0.00467 Eigenvalues --- 0.01346 0.01444 0.01500 0.01604 0.02303 Eigenvalues --- 0.02430 0.02543 0.02826 0.03214 0.03555 Eigenvalues --- 0.03645 0.04079 0.04363 0.04680 0.05177 Eigenvalues --- 0.05197 0.05476 0.07091 0.07205 0.07506 Eigenvalues --- 0.07515 0.07949 0.08526 0.09171 0.09554 Eigenvalues --- 0.09930 0.10161 0.10660 0.11050 0.11804 Eigenvalues --- 0.11868 0.12670 0.14568 0.18616 0.18981 Eigenvalues --- 0.23582 0.25518 0.25857 0.25883 0.28656 Eigenvalues --- 0.29381 0.29888 0.30412 0.31509 0.31910 Eigenvalues --- 0.31978 0.32751 0.33972 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37370 0.38795 0.39102 Eigenvalues --- 0.41563 0.41602 0.43835 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 0.56869 0.55573 -0.17794 0.17076 0.15674 D59 R10 D47 D23 D50 1 -0.14888 -0.12326 0.11873 -0.11582 -0.11444 RFO step: Lambda0=7.894367529D-08 Lambda=-1.61800737D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04638998 RMS(Int)= 0.00142758 Iteration 2 RMS(Cart)= 0.00190593 RMS(Int)= 0.00035839 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00035838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35425 0.00006 0.00000 0.00019 0.00015 4.35440 R2 2.05795 0.00000 0.00000 -0.00024 -0.00024 2.05771 R3 2.86256 -0.00004 0.00000 -0.00098 -0.00089 2.86167 R4 2.61349 -0.00006 0.00000 -0.00155 -0.00157 2.61192 R5 4.34437 -0.00002 0.00000 -0.01007 -0.01012 4.33425 R6 2.05750 0.00000 0.00000 0.00052 0.00052 2.05802 R7 2.86252 -0.00006 0.00000 -0.00057 -0.00050 2.86202 R8 2.61322 -0.00002 0.00000 0.00002 -0.00003 2.61319 R9 2.04344 -0.00001 0.00000 0.00020 0.00020 2.04364 R10 2.61419 -0.00009 0.00000 0.00065 0.00034 2.61453 R11 2.63053 -0.00008 0.00000 0.00283 0.00286 2.63339 R12 2.04342 0.00001 0.00000 0.00069 0.00069 2.04412 R13 2.63261 -0.00015 0.00000 0.00183 0.00170 2.63431 R14 2.07484 0.00000 0.00000 0.00089 0.00089 2.07573 R15 2.07651 0.00000 0.00000 -0.00039 -0.00039 2.07612 R16 2.94234 0.00013 0.00000 0.00286 0.00308 2.94543 R17 2.07619 0.00001 0.00000 -0.00084 -0.00084 2.07535 R18 2.07614 -0.00001 0.00000 0.00019 0.00019 2.07633 R19 2.68720 -0.00062 0.00000 -0.01335 -0.01326 2.67394 R20 2.68335 0.00035 0.00000 0.00642 0.00657 2.68991 R21 2.08685 0.00002 0.00000 0.00154 0.00154 2.08839 R22 2.06699 -0.00003 0.00000 -0.00164 -0.00164 2.06535 R23 2.66738 -0.00004 0.00000 -0.00065 -0.00071 2.66668 R24 2.05432 0.00000 0.00000 -0.00012 -0.00012 2.05419 R25 2.05435 0.00000 0.00000 -0.00031 -0.00031 2.05404 A1 1.74230 -0.00001 0.00000 -0.00820 -0.00807 1.73423 A2 1.63368 -0.00003 0.00000 0.01214 0.01178 1.64545 A3 1.69433 0.00001 0.00000 0.00204 0.00225 1.69658 A4 2.02187 -0.00003 0.00000 0.00198 0.00242 2.02429 A5 2.07592 0.00000 0.00000 0.00168 0.00165 2.07757 A6 2.11246 0.00005 0.00000 -0.00620 -0.00661 2.10585 A7 1.73055 0.00000 0.00000 0.00795 0.00808 1.73863 A8 1.65469 -0.00001 0.00000 -0.01184 -0.01221 1.64248 A9 1.70236 0.00003 0.00000 -0.00400 -0.00376 1.69859 A10 2.02674 -0.00003 0.00000 -0.00538 -0.00495 2.02178 A11 2.07846 -0.00002 0.00000 -0.00332 -0.00335 2.07511 A12 2.09767 0.00004 0.00000 0.01217 0.01178 2.10945 A13 1.53895 -0.00002 0.00000 0.00677 0.00697 1.54593 A14 1.86642 0.00001 0.00000 0.00044 -0.00005 1.86637 A15 1.79659 -0.00005 0.00000 -0.02142 -0.02099 1.77561 A16 2.22187 0.00000 0.00000 -0.00028 -0.00038 2.22149 A17 2.03203 -0.00001 0.00000 0.00520 0.00548 2.03751 A18 1.90059 0.00004 0.00000 0.00156 0.00126 1.90185 A19 1.86992 -0.00001 0.00000 0.00086 0.00035 1.87026 A20 1.55309 0.00003 0.00000 -0.00461 -0.00443 1.54866 A21 1.77654 0.00000 0.00000 0.00679 0.00748 1.78401 A22 2.21972 0.00002 0.00000 0.00130 0.00130 2.22102 A23 1.90379 -0.00001 0.00000 -0.00686 -0.00721 1.89658 A24 2.03060 -0.00002 0.00000 0.00487 0.00509 2.03568 A25 1.92656 -0.00001 0.00000 -0.00610 -0.00569 1.92087 A26 1.88146 0.00001 0.00000 0.00605 0.00647 1.88793 A27 1.96954 -0.00005 0.00000 -0.00025 -0.00162 1.96792 A28 1.84046 -0.00002 0.00000 -0.00304 -0.00324 1.83722 A29 1.93619 0.00003 0.00000 0.00024 0.00061 1.93681 A30 1.90414 0.00004 0.00000 0.00325 0.00366 1.90780 A31 1.96812 -0.00003 0.00000 0.00205 0.00070 1.96882 A32 1.92035 -0.00001 0.00000 0.00199 0.00244 1.92279 A33 1.89053 -0.00001 0.00000 -0.00590 -0.00552 1.88500 A34 1.93707 0.00004 0.00000 -0.00033 0.00003 1.93711 A35 1.90572 0.00003 0.00000 0.00050 0.00093 1.90665 A36 1.83676 -0.00002 0.00000 0.00147 0.00127 1.83803 A37 1.84894 0.00009 0.00000 -0.00588 -0.00786 1.84109 A38 1.85139 -0.00022 0.00000 -0.01534 -0.01677 1.83462 A39 1.87352 0.00007 0.00000 -0.00363 -0.00488 1.86865 A40 1.91762 -0.00010 0.00000 0.00049 0.00078 1.91841 A41 1.91208 0.00001 0.00000 0.00354 0.00385 1.91593 A42 1.91773 0.00014 0.00000 0.00115 0.00155 1.91928 A43 1.91268 -0.00011 0.00000 -0.00432 -0.00410 1.90857 A44 1.92936 -0.00002 0.00000 0.00259 0.00257 1.93193 A45 2.07023 -0.00001 0.00000 -0.00124 -0.00150 2.06873 A46 2.09470 0.00001 0.00000 0.00250 0.00262 2.09732 A47 2.09005 0.00000 0.00000 0.00025 0.00036 2.09041 A48 2.06766 0.00000 0.00000 0.00117 0.00088 2.06854 A49 2.09870 0.00000 0.00000 -0.00266 -0.00254 2.09616 A50 2.09045 -0.00001 0.00000 -0.00038 -0.00025 2.09020 D1 -0.89933 -0.00001 0.00000 -0.03618 -0.03618 -0.93551 D2 3.13902 -0.00001 0.00000 -0.03843 -0.03832 3.10069 D3 1.13773 -0.00003 0.00000 -0.03091 -0.03060 1.10713 D4 1.14294 -0.00005 0.00000 -0.03270 -0.03236 1.11058 D5 -1.10189 -0.00005 0.00000 -0.03495 -0.03451 -1.13640 D6 -3.10318 -0.00007 0.00000 -0.02743 -0.02678 -3.12996 D7 -3.01277 -0.00001 0.00000 -0.03646 -0.03651 -3.04928 D8 1.02558 -0.00001 0.00000 -0.03871 -0.03866 0.98693 D9 -0.97570 -0.00003 0.00000 -0.03119 -0.03093 -1.00663 D10 1.25673 -0.00002 0.00000 -0.05879 -0.05894 1.19779 D11 -0.91615 -0.00004 0.00000 -0.06137 -0.06136 -0.97751 D12 -2.91531 -0.00001 0.00000 -0.06092 -0.06111 -2.97642 D13 3.04986 -0.00005 0.00000 -0.06148 -0.06155 2.98832 D14 0.87698 -0.00007 0.00000 -0.06405 -0.06397 0.81301 D15 -1.12218 -0.00004 0.00000 -0.06360 -0.06372 -1.18589 D16 -0.49705 -0.00002 0.00000 -0.06768 -0.06769 -0.56475 D17 -2.66994 -0.00004 0.00000 -0.07026 -0.07012 -2.74005 D18 1.61409 -0.00001 0.00000 -0.06981 -0.06986 1.54423 D19 -1.14453 0.00001 0.00000 -0.01110 -0.01085 -1.15538 D20 1.74362 0.00002 0.00000 -0.00444 -0.00420 1.73942 D21 -2.98372 0.00001 0.00000 -0.00315 -0.00318 -2.98690 D22 -0.09557 0.00002 0.00000 0.00350 0.00347 -0.09210 D23 0.57542 -0.00001 0.00000 0.00325 0.00306 0.57848 D24 -2.81961 0.00000 0.00000 0.00990 0.00971 -2.80991 D25 -3.08259 0.00001 0.00000 -0.03779 -0.03785 -3.12044 D26 0.95205 -0.00002 0.00000 -0.03761 -0.03763 0.91441 D27 -1.08518 0.00000 0.00000 -0.04214 -0.04248 -1.12766 D28 1.15055 0.00005 0.00000 -0.03101 -0.03139 1.11917 D29 -1.09800 0.00002 0.00000 -0.03083 -0.03117 -1.12917 D30 -3.13523 0.00003 0.00000 -0.03536 -0.03602 3.11194 D31 -0.96726 0.00000 0.00000 -0.04032 -0.04034 -1.00759 D32 3.06738 -0.00003 0.00000 -0.04014 -0.04012 3.02726 D33 1.03015 -0.00001 0.00000 -0.04468 -0.04497 0.98518 D34 1.00837 -0.00006 0.00000 -0.06499 -0.06498 0.94339 D35 3.01017 -0.00009 0.00000 -0.06844 -0.06823 2.94194 D36 -1.16916 -0.00006 0.00000 -0.06041 -0.06024 -1.22940 D37 -0.78325 -0.00005 0.00000 -0.06676 -0.06684 -0.85009 D38 1.21855 -0.00007 0.00000 -0.07020 -0.07009 1.14846 D39 -2.96078 -0.00005 0.00000 -0.06218 -0.06210 -3.02288 D40 2.78177 -0.00002 0.00000 -0.07442 -0.07462 2.70715 D41 -1.49961 -0.00005 0.00000 -0.07787 -0.07787 -1.57748 D42 0.60424 -0.00002 0.00000 -0.06985 -0.06988 0.53436 D43 1.15996 -0.00001 0.00000 -0.00893 -0.00920 1.15076 D44 -1.73638 0.00001 0.00000 -0.00036 -0.00061 -1.73699 D45 2.99091 0.00000 0.00000 -0.00293 -0.00292 2.98798 D46 0.09457 0.00002 0.00000 0.00563 0.00566 0.10023 D47 -0.58651 -0.00003 0.00000 0.00462 0.00486 -0.58165 D48 2.80034 -0.00001 0.00000 0.01318 0.01344 2.81378 D49 -0.03382 0.00002 0.00000 0.04570 0.04571 0.01189 D50 1.74921 0.00005 0.00000 0.04085 0.04067 1.78988 D51 -1.94396 0.00002 0.00000 0.04058 0.04020 -1.90376 D52 -1.79598 0.00003 0.00000 0.03641 0.03659 -1.75939 D53 -0.01294 0.00007 0.00000 0.03156 0.03155 0.01860 D54 2.57707 0.00004 0.00000 0.03129 0.03108 2.60815 D55 1.89627 -0.00002 0.00000 0.02198 0.02215 1.91842 D56 -2.60388 0.00001 0.00000 0.01713 0.01711 -2.58677 D57 -0.01386 -0.00002 0.00000 0.01685 0.01664 0.00278 D58 2.16035 0.00001 0.00000 0.03256 0.03191 2.19226 D59 -2.47428 -0.00004 0.00000 0.03067 0.03044 -2.44384 D60 0.18394 0.00001 0.00000 0.04154 0.04125 0.22518 D61 -2.13386 -0.00005 0.00000 -0.07136 -0.07082 -2.20468 D62 -0.16167 -0.00007 0.00000 -0.06981 -0.06969 -0.23136 D63 2.49527 -0.00008 0.00000 -0.07080 -0.07091 2.42436 D64 -0.07168 0.00003 0.00000 0.09338 0.09333 0.02164 D65 2.09200 0.00003 0.00000 0.09726 0.09710 2.18910 D66 -2.17414 0.00004 0.00000 0.09916 0.09921 -2.07494 D67 -2.24395 0.00006 0.00000 0.10145 0.10156 -2.14239 D68 -0.08026 0.00005 0.00000 0.10533 0.10533 0.02507 D69 1.93678 0.00007 0.00000 0.10723 0.10744 2.04422 D70 2.01915 0.00004 0.00000 0.10307 0.10297 2.12212 D71 -2.10034 0.00004 0.00000 0.10696 0.10674 -1.99360 D72 -0.08330 0.00005 0.00000 0.10885 0.10885 0.02555 D73 0.27367 0.00009 0.00000 0.09616 0.09636 0.37003 D74 -1.81111 -0.00006 0.00000 0.09664 0.09693 -1.71418 D75 2.34930 0.00001 0.00000 0.09084 0.09075 2.44005 D76 -0.28238 -0.00007 0.00000 -0.08499 -0.08495 -0.36733 D77 1.80234 -0.00007 0.00000 -0.08590 -0.08602 1.71631 D78 -2.35763 -0.00007 0.00000 -0.08473 -0.08449 -2.44212 D79 -0.01764 0.00003 0.00000 0.02726 0.02730 0.00966 D80 2.87989 0.00001 0.00000 0.01841 0.01841 2.89830 D81 -2.90648 0.00002 0.00000 0.02030 0.02034 -2.88614 D82 -0.00895 0.00000 0.00000 0.01145 0.01145 0.00250 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.214798 0.001800 NO RMS Displacement 0.046430 0.001200 NO Predicted change in Energy=-1.041914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678645 0.212006 0.070518 2 6 0 -0.681924 -2.519527 0.067852 3 6 0 1.150696 -0.470634 -1.153037 4 1 0 0.822239 0.176726 -1.954641 5 6 0 1.150946 -1.854119 -1.139769 6 1 0 0.837390 -2.516655 -1.935257 7 1 0 -0.549780 -3.599427 0.018897 8 1 0 -0.535492 1.290107 0.016721 9 6 0 -1.676369 -1.931124 -0.911239 10 1 0 -1.481243 -2.313847 -1.922178 11 1 0 -2.676323 -2.303133 -0.649128 12 6 0 -1.686232 -0.372568 -0.897078 13 1 0 -1.521446 0.031016 -1.905084 14 1 0 -2.684169 -0.019412 -0.602715 15 8 0 2.205724 -2.292437 -0.340638 16 8 0 2.205246 -0.009930 -0.367160 17 6 0 3.018798 -1.153669 -0.130144 18 1 0 3.870281 -1.163638 -0.834550 19 1 0 3.373027 -1.138225 0.903684 20 6 0 -0.360475 -0.449359 1.241737 21 6 0 -0.367925 -1.860483 1.242295 22 1 0 0.106179 0.088271 2.063216 23 1 0 0.090997 -2.402107 2.065396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731536 0.000000 3 C 2.304252 3.007828 0.000000 4 H 2.520946 3.690903 1.081447 0.000000 5 C 3.013482 2.293584 1.383549 2.212781 0.000000 6 H 3.710403 2.514114 2.212743 2.693494 1.081699 7 H 3.813960 1.089056 3.748919 4.476229 2.698347 8 H 1.088893 3.812790 2.704029 2.639947 3.750693 9 C 2.559748 1.514516 3.191206 3.431437 2.837581 10 H 3.315861 2.154399 3.303954 3.392644 2.784229 11 H 3.291585 2.130379 4.272944 4.482634 3.884628 12 C 1.514332 2.559132 2.850140 2.777156 3.209903 13 H 2.155475 3.332047 2.820916 2.348733 3.358738 14 H 2.128126 3.272494 3.900339 3.763120 4.285170 15 O 3.841988 2.925226 2.256556 3.258191 1.394019 16 O 2.925346 3.850073 1.393530 2.113681 2.260422 17 C 3.946698 3.949699 2.236661 3.150177 2.235810 18 H 4.837796 4.834804 2.824505 3.513081 2.822181 19 H 4.351246 4.364544 3.100731 4.050387 3.102555 20 C 1.382168 2.401443 2.831790 3.465203 3.151081 21 C 2.401004 1.382842 3.158403 3.973300 2.825108 22 H 2.145251 3.376861 3.427488 4.082125 3.888898 23 H 3.377199 2.145082 3.900239 4.831749 3.420068 6 7 8 9 10 6 H 0.000000 7 H 2.629706 0.000000 8 H 4.492935 4.889556 0.000000 9 C 2.776768 2.217564 3.541051 0.000000 10 H 2.327522 2.507611 4.200269 1.098430 0.000000 11 H 3.747786 2.578531 4.235314 1.098636 1.746136 12 C 3.470388 3.541632 2.218946 1.558652 2.204862 13 H 3.472123 4.222079 2.500150 2.204931 2.345270 14 H 4.518104 4.214087 2.591400 2.183001 2.907310 15 O 2.113155 3.070878 4.525107 3.940404 4.011914 16 O 3.257857 4.541332 3.057631 4.365082 4.616959 17 C 3.142405 4.328822 4.315853 4.822773 4.980740 18 H 3.498663 5.118435 5.114328 5.600021 5.580745 19 H 4.048347 4.714740 4.686152 5.423931 5.738599 20 C 3.975158 3.384391 2.134722 2.926177 3.839635 21 C 3.461240 2.133940 3.384720 2.520859 3.385101 22 H 4.827845 4.267158 2.458514 4.012831 4.916649 23 H 4.071296 2.456080 4.268723 3.493675 4.287246 11 12 13 14 15 11 H 0.000000 12 C 2.183767 0.000000 13 H 2.891266 1.098231 0.000000 14 H 2.284206 1.098747 1.746606 0.000000 15 O 4.891796 4.375254 4.662373 5.398739 0.000000 16 O 5.400741 3.944100 4.031764 4.895095 2.282661 17 C 5.833097 4.830696 5.016742 5.833840 1.414988 18 H 6.647620 5.612890 5.625296 6.657613 2.070962 19 H 6.353178 5.424489 5.762999 6.341183 2.059888 20 C 3.517812 2.517550 3.388376 2.997734 3.533586 21 C 3.016973 2.920401 3.848944 3.486918 3.052201 22 H 4.562668 3.491196 4.289503 3.860676 3.981755 23 H 3.877692 4.006722 4.927958 4.527427 3.205167 16 17 18 19 20 16 O 0.000000 17 C 1.423440 0.000000 18 H 2.078902 1.105129 0.000000 19 H 2.061990 1.092939 1.808137 0.000000 20 C 3.060159 3.714512 4.766598 3.811542 0.000000 21 C 3.554729 3.721971 4.770876 3.825053 1.411144 22 H 3.212857 3.851829 4.912512 3.677105 1.087032 23 H 4.013712 3.866654 4.922040 3.703875 2.166902 21 22 23 21 C 0.000000 22 H 2.167101 0.000000 23 H 1.086950 2.490425 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103380 -1.364915 0.293352 2 6 0 1.105585 1.366574 0.277478 3 6 0 -0.757060 -0.688618 -0.886039 4 1 0 -0.449078 -1.339748 -1.692702 5 6 0 -0.757477 0.694914 -0.879416 6 1 0 -0.464716 1.353691 -1.685876 7 1 0 0.971828 2.446194 0.226748 8 1 0 0.959287 -2.443298 0.248433 9 6 0 2.074749 0.773709 -0.724015 10 1 0 1.853560 1.151515 -1.731431 11 1 0 3.080974 1.147219 -0.489486 12 6 0 2.085547 -0.784759 -0.702624 13 1 0 1.895052 -1.193229 -1.704110 14 1 0 3.090850 -1.136251 -0.432318 15 8 0 -1.791526 1.136816 -0.055549 16 8 0 -1.790890 -1.145792 -0.071108 17 6 0 -2.598502 -0.001125 0.181246 18 1 0 -3.467813 0.005246 -0.501079 19 1 0 -2.926033 -0.011680 1.223899 20 6 0 0.815178 -0.697999 1.469171 21 6 0 0.822120 0.713113 1.462758 22 1 0 0.369992 -1.231783 2.304948 23 1 0 0.384309 1.258579 2.294772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9580858 0.9993902 0.9274175 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 649.4210408219 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= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_631Gd_TSopt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008452 -0.000490 0.001317 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490511325 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 0.000147348 0.000302112 -0.000363512 2 6 -0.000072143 -0.000470259 0.000020634 3 6 -0.000703159 0.000710584 0.000163228 4 1 0.000144151 0.000080134 -0.000011979 5 6 -0.000203666 -0.000089251 0.000008731 6 1 -0.000144904 0.000022291 0.000084158 7 1 0.000074159 0.000019920 -0.000069449 8 1 -0.000071898 0.000013314 0.000066579 9 6 0.000053156 0.000527044 -0.000121060 10 1 -0.000056898 0.000052018 -0.000030998 11 1 -0.000036361 0.000193916 0.000139549 12 6 -0.000078264 -0.000435951 -0.000025566 13 1 0.000021170 -0.000142868 -0.000018687 14 1 -0.000064709 -0.000117732 0.000040927 15 8 -0.000538683 -0.002142208 -0.000297216 16 8 0.001342809 -0.001408709 -0.000711969 17 6 0.000423736 0.002669933 0.000783409 18 1 -0.000125231 0.000480786 0.000013893 19 1 -0.000085121 -0.000224945 0.000128867 20 6 -0.000071709 -0.000023315 0.000151210 21 6 0.000064692 0.000015867 0.000050011 22 1 0.000003717 -0.000008222 -0.000015687 23 1 -0.000022190 -0.000024457 0.000014928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002669933 RMS 0.000535205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002082964 RMS 0.000242913 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03862 0.00069 0.00245 0.00374 0.00475 Eigenvalues --- 0.01346 0.01445 0.01500 0.01604 0.02304 Eigenvalues --- 0.02430 0.02543 0.02825 0.03214 0.03554 Eigenvalues --- 0.03646 0.04080 0.04363 0.04679 0.05177 Eigenvalues --- 0.05198 0.05475 0.07088 0.07206 0.07506 Eigenvalues --- 0.07515 0.07952 0.08526 0.09177 0.09551 Eigenvalues --- 0.09925 0.10190 0.10661 0.11054 0.11803 Eigenvalues --- 0.11868 0.12641 0.14568 0.18611 0.18973 Eigenvalues --- 0.23418 0.25517 0.25683 0.25892 0.28658 Eigenvalues --- 0.29076 0.29884 0.30411 0.31509 0.31908 Eigenvalues --- 0.31919 0.32764 0.33980 0.35267 0.35271 Eigenvalues --- 0.35974 0.36065 0.37298 0.38794 0.39093 Eigenvalues --- 0.41555 0.41566 0.43835 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 -0.56787 -0.55704 0.17712 -0.17063 -0.15781 D59 R10 D47 D23 D50 1 0.15150 0.12293 -0.11913 0.11550 0.11539 RFO step: Lambda0=5.875325495D-07 Lambda=-1.59613927D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02071829 RMS(Int)= 0.00044592 Iteration 2 RMS(Cart)= 0.00054862 RMS(Int)= 0.00012799 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00012799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35440 0.00000 0.00000 -0.00680 -0.00682 4.34758 R2 2.05771 0.00000 0.00000 0.00005 0.00005 2.05776 R3 2.86167 0.00013 0.00000 0.00060 0.00064 2.86231 R4 2.61192 0.00021 0.00000 0.00125 0.00123 2.61315 R5 4.33425 -0.00001 0.00000 0.01448 0.01447 4.34872 R6 2.05802 -0.00001 0.00000 -0.00026 -0.00026 2.05776 R7 2.86202 0.00019 0.00000 0.00024 0.00027 2.86229 R8 2.61319 0.00009 0.00000 -0.00004 -0.00006 2.61314 R9 2.04364 0.00001 0.00000 -0.00008 -0.00008 2.04356 R10 2.61453 0.00045 0.00000 -0.00011 -0.00015 2.61438 R11 2.63339 0.00017 0.00000 -0.00120 -0.00118 2.63221 R12 2.04412 -0.00003 0.00000 -0.00055 -0.00055 2.04356 R13 2.63431 0.00057 0.00000 -0.00222 -0.00222 2.63209 R14 2.07573 0.00000 0.00000 -0.00021 -0.00021 2.07552 R15 2.07612 0.00000 0.00000 0.00018 0.00018 2.07630 R16 2.94543 -0.00047 0.00000 -0.00233 -0.00224 2.94318 R17 2.07535 -0.00003 0.00000 0.00016 0.00016 2.07552 R18 2.07633 0.00003 0.00000 -0.00004 -0.00004 2.07629 R19 2.67394 0.00208 0.00000 0.01064 0.01064 2.68458 R20 2.68991 -0.00129 0.00000 -0.00575 -0.00577 2.68415 R21 2.08839 -0.00011 0.00000 -0.00114 -0.00114 2.08725 R22 2.06535 0.00009 0.00000 0.00118 0.00118 2.06653 R23 2.66668 0.00013 0.00000 0.00061 0.00057 2.66725 R24 2.05419 -0.00001 0.00000 0.00008 0.00008 2.05428 R25 2.05404 0.00001 0.00000 0.00024 0.00024 2.05428 A1 1.73423 0.00000 0.00000 0.00181 0.00183 1.73606 A2 1.64545 0.00007 0.00000 -0.00109 -0.00115 1.64430 A3 1.69658 -0.00001 0.00000 0.00176 0.00180 1.69837 A4 2.02429 0.00011 0.00000 -0.00055 -0.00049 2.02380 A5 2.07757 0.00002 0.00000 -0.00053 -0.00055 2.07702 A6 2.10585 -0.00016 0.00000 0.00004 0.00001 2.10587 A7 1.73863 0.00000 0.00000 -0.00213 -0.00212 1.73651 A8 1.64248 0.00001 0.00000 0.00175 0.00168 1.64416 A9 1.69859 -0.00003 0.00000 -0.00062 -0.00058 1.69801 A10 2.02178 0.00010 0.00000 0.00191 0.00197 2.02376 A11 2.07511 0.00005 0.00000 0.00192 0.00189 2.07700 A12 2.10945 -0.00014 0.00000 -0.00347 -0.00350 2.10596 A13 1.54593 0.00003 0.00000 0.00033 0.00033 1.54626 A14 1.86637 -0.00008 0.00000 0.00214 0.00214 1.86851 A15 1.77561 0.00022 0.00000 0.00896 0.00906 1.78466 A16 2.22149 0.00004 0.00000 -0.00062 -0.00062 2.22087 A17 2.03751 -0.00001 0.00000 -0.00495 -0.00483 2.03268 A18 1.90185 -0.00010 0.00000 -0.00021 -0.00042 1.90143 A19 1.87026 0.00006 0.00000 -0.00191 -0.00195 1.86831 A20 1.54866 -0.00005 0.00000 -0.00245 -0.00245 1.54621 A21 1.78401 0.00002 0.00000 0.00051 0.00074 1.78475 A22 2.22102 -0.00010 0.00000 -0.00022 -0.00018 2.22084 A23 1.89658 0.00004 0.00000 0.00518 0.00497 1.90154 A24 2.03568 0.00004 0.00000 -0.00308 -0.00299 2.03269 A25 1.92087 0.00002 0.00000 0.00191 0.00193 1.92280 A26 1.88793 -0.00003 0.00000 -0.00201 -0.00198 1.88595 A27 1.96792 0.00017 0.00000 0.00146 0.00137 1.96929 A28 1.83722 0.00008 0.00000 0.00117 0.00116 1.83838 A29 1.93681 -0.00012 0.00000 -0.00026 -0.00023 1.93657 A30 1.90780 -0.00013 0.00000 -0.00240 -0.00238 1.90542 A31 1.96882 0.00008 0.00000 0.00053 0.00046 1.96928 A32 1.92279 0.00004 0.00000 0.00001 0.00004 1.92283 A33 1.88500 0.00002 0.00000 0.00091 0.00092 1.88593 A34 1.93711 -0.00010 0.00000 -0.00056 -0.00054 1.93657 A35 1.90665 -0.00010 0.00000 -0.00127 -0.00125 1.90541 A36 1.83803 0.00006 0.00000 0.00039 0.00038 1.83841 A37 1.84109 -0.00045 0.00000 0.00685 0.00595 1.84704 A38 1.83462 0.00069 0.00000 0.01336 0.01259 1.84721 A39 1.86865 -0.00005 0.00000 0.00456 0.00387 1.87252 A40 1.91841 0.00031 0.00000 -0.00065 -0.00049 1.91792 A41 1.91593 -0.00011 0.00000 -0.00394 -0.00377 1.91216 A42 1.91928 -0.00057 0.00000 -0.00167 -0.00147 1.91782 A43 1.90857 0.00032 0.00000 0.00370 0.00384 1.91241 A44 1.93193 0.00009 0.00000 -0.00179 -0.00180 1.93013 A45 2.06873 0.00004 0.00000 0.00022 0.00022 2.06895 A46 2.09732 -0.00003 0.00000 -0.00063 -0.00063 2.09669 A47 2.09041 -0.00002 0.00000 -0.00018 -0.00018 2.09023 A48 2.06854 -0.00002 0.00000 0.00045 0.00045 2.06899 A49 2.09616 0.00000 0.00000 0.00051 0.00050 2.09666 A50 2.09020 0.00003 0.00000 0.00001 0.00001 2.09021 D1 -0.93551 0.00003 0.00000 0.00952 0.00950 -0.92601 D2 3.10069 -0.00001 0.00000 0.00961 0.00959 3.11028 D3 1.10713 0.00004 0.00000 0.00523 0.00535 1.11249 D4 1.11058 0.00015 0.00000 0.00902 0.00905 1.11963 D5 -1.13640 0.00012 0.00000 0.00911 0.00914 -1.12727 D6 -3.12996 0.00016 0.00000 0.00473 0.00490 -3.12506 D7 -3.04928 0.00001 0.00000 0.00915 0.00914 -3.04014 D8 0.98693 -0.00003 0.00000 0.00923 0.00922 0.99615 D9 -1.00663 0.00002 0.00000 0.00486 0.00499 -1.00164 D10 1.19779 -0.00001 0.00000 0.01532 0.01532 1.21311 D11 -0.97751 0.00003 0.00000 0.01566 0.01566 -0.96186 D12 -2.97642 -0.00007 0.00000 0.01469 0.01468 -2.96174 D13 2.98832 0.00005 0.00000 0.01670 0.01670 3.00501 D14 0.81301 0.00009 0.00000 0.01703 0.01704 0.83005 D15 -1.18589 -0.00001 0.00000 0.01606 0.01606 -1.16984 D16 -0.56475 -0.00001 0.00000 0.01391 0.01391 -0.55084 D17 -2.74005 0.00003 0.00000 0.01424 0.01425 -2.72580 D18 1.54423 -0.00007 0.00000 0.01327 0.01327 1.55750 D19 -1.15538 -0.00003 0.00000 0.00272 0.00277 -1.15261 D20 1.73942 -0.00003 0.00000 0.00000 0.00004 1.73946 D21 -2.98690 -0.00004 0.00000 -0.00033 -0.00032 -2.98722 D22 -0.09210 -0.00003 0.00000 -0.00305 -0.00305 -0.09515 D23 0.57848 0.00001 0.00000 0.00254 0.00253 0.58101 D24 -2.80991 0.00001 0.00000 -0.00018 -0.00020 -2.81011 D25 -3.12044 -0.00008 0.00000 0.00923 0.00927 -3.11117 D26 0.91441 0.00003 0.00000 0.01081 0.01080 0.92521 D27 -1.12766 0.00000 0.00000 0.01450 0.01438 -1.11329 D28 1.11917 -0.00018 0.00000 0.00722 0.00721 1.12638 D29 -1.12917 -0.00007 0.00000 0.00880 0.00875 -1.12042 D30 3.11194 -0.00010 0.00000 0.01249 0.01232 3.12426 D31 -1.00759 -0.00003 0.00000 0.01052 0.01055 -0.99704 D32 3.02726 0.00008 0.00000 0.01210 0.01208 3.03934 D33 0.98518 0.00005 0.00000 0.01579 0.01566 1.00084 D34 0.94339 0.00005 0.00000 0.01825 0.01824 0.96163 D35 2.94194 0.00013 0.00000 0.01954 0.01954 2.96148 D36 -1.22940 0.00006 0.00000 0.01607 0.01606 -1.21333 D37 -0.85009 0.00002 0.00000 0.01940 0.01939 -0.83070 D38 1.14846 0.00011 0.00000 0.02069 0.02070 1.16915 D39 -3.02288 0.00003 0.00000 0.01722 0.01722 -3.00566 D40 2.70715 -0.00001 0.00000 0.01794 0.01793 2.72508 D41 -1.57748 0.00008 0.00000 0.01923 0.01923 -1.55825 D42 0.53436 0.00000 0.00000 0.01577 0.01576 0.55012 D43 1.15076 0.00002 0.00000 0.00166 0.00161 1.15237 D44 -1.73699 -0.00002 0.00000 -0.00264 -0.00267 -1.73966 D45 2.98798 0.00002 0.00000 -0.00069 -0.00070 2.98728 D46 0.10023 -0.00002 0.00000 -0.00498 -0.00498 0.09525 D47 -0.58165 0.00006 0.00000 0.00076 0.00077 -0.58088 D48 2.81378 0.00001 0.00000 -0.00354 -0.00351 2.81027 D49 0.01189 0.00000 0.00000 -0.01137 -0.01138 0.00051 D50 1.78988 -0.00007 0.00000 -0.01637 -0.01639 1.77349 D51 -1.90376 -0.00008 0.00000 -0.01339 -0.01354 -1.91729 D52 -1.75939 0.00001 0.00000 -0.01332 -0.01332 -1.77271 D53 0.01860 -0.00006 0.00000 -0.01832 -0.01833 0.00027 D54 2.60815 -0.00006 0.00000 -0.01534 -0.01548 2.59266 D55 1.91842 0.00017 0.00000 -0.00018 -0.00016 1.91826 D56 -2.58677 0.00010 0.00000 -0.00518 -0.00517 -2.59194 D57 0.00278 0.00009 0.00000 -0.00220 -0.00232 0.00045 D58 2.19226 -0.00010 0.00000 -0.03106 -0.03125 2.16101 D59 -2.44384 0.00005 0.00000 -0.02723 -0.02739 -2.47122 D60 0.22518 -0.00007 0.00000 -0.03749 -0.03768 0.18751 D61 -2.20468 0.00020 0.00000 0.04305 0.04313 -2.16155 D62 -0.23136 0.00029 0.00000 0.04311 0.04317 -0.18819 D63 2.42436 0.00023 0.00000 0.04639 0.04633 2.47069 D64 0.02164 0.00002 0.00000 -0.02117 -0.02118 0.00046 D65 2.18910 0.00005 0.00000 -0.02119 -0.02120 2.16790 D66 -2.07494 0.00001 0.00000 -0.02179 -0.02178 -2.09672 D67 -2.14239 -0.00005 0.00000 -0.02457 -0.02457 -2.16696 D68 0.02507 -0.00001 0.00000 -0.02459 -0.02459 0.00048 D69 2.04422 -0.00006 0.00000 -0.02519 -0.02517 2.01904 D70 2.12212 0.00000 0.00000 -0.02442 -0.02443 2.09769 D71 -1.99360 0.00004 0.00000 -0.02444 -0.02445 -2.01806 D72 0.02555 -0.00001 0.00000 -0.02504 -0.02504 0.00051 D73 0.37003 -0.00035 0.00000 -0.06743 -0.06736 0.30267 D74 -1.71418 0.00019 0.00000 -0.06775 -0.06761 -1.78179 D75 2.44005 -0.00006 0.00000 -0.06254 -0.06261 2.37744 D76 -0.36733 0.00025 0.00000 0.06489 0.06492 -0.30242 D77 1.71631 0.00028 0.00000 0.06587 0.06579 1.78210 D78 -2.44212 0.00024 0.00000 0.06497 0.06509 -2.37703 D79 0.00966 -0.00003 0.00000 -0.00959 -0.00958 0.00008 D80 2.89830 0.00001 0.00000 -0.00523 -0.00524 2.89306 D81 -2.88614 -0.00003 0.00000 -0.00681 -0.00680 -2.89294 D82 0.00250 0.00000 0.00000 -0.00246 -0.00246 0.00004 Item Value Threshold Converged? Maximum Force 0.002083 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.118198 0.001800 NO RMS Displacement 0.020680 0.001200 NO Predicted change in Energy=-8.344126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675128 0.211125 0.066427 2 6 0 -0.675732 -2.521800 0.067389 3 6 0 1.148991 -0.463995 -1.162293 4 1 0 0.821139 0.190009 -1.958675 5 6 0 1.149300 -1.847467 -1.161531 6 1 0 0.821945 -2.502470 -1.957302 7 1 0 -0.538650 -3.600800 0.015258 8 1 0 -0.537453 1.290006 0.013447 9 6 0 -1.683425 -1.934188 -0.898769 10 1 0 -1.512286 -2.327226 -1.909976 11 1 0 -2.680794 -2.294917 -0.611827 12 6 0 -1.683343 -0.376723 -0.899058 13 1 0 -1.512646 0.015919 -1.910491 14 1 0 -2.680528 -0.015790 -0.611742 15 8 0 2.212820 -2.299124 -0.383752 16 8 0 2.212753 -0.011133 -0.385428 17 6 0 3.011269 -1.154769 -0.117145 18 1 0 3.899521 -1.155123 -0.773635 19 1 0 3.310479 -1.154109 0.934686 20 6 0 -0.352452 -0.449264 1.237731 21 6 0 -0.352815 -1.860711 1.238224 22 1 0 0.114605 0.090512 2.057631 23 1 0 0.113933 -2.400133 2.058531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732925 0.000000 3 C 2.300641 3.012689 0.000000 4 H 2.517996 3.701279 1.081403 0.000000 5 C 3.012345 2.301242 1.383472 2.212337 0.000000 6 H 3.701392 2.518489 2.212324 2.692479 1.081407 7 H 3.814710 1.088921 3.751573 4.485049 2.703365 8 H 1.088920 3.814695 2.702402 2.635343 3.750926 9 C 2.559420 1.514660 3.202108 3.450863 2.846208 10 H 3.324188 2.155842 3.333625 3.432742 2.806132 11 H 3.280697 2.129104 4.280484 4.500266 3.895126 12 C 1.514669 2.559425 2.845878 2.777841 3.202475 13 H 2.155863 3.324523 2.806141 2.340765 3.334532 14 H 2.129092 3.280322 3.894767 3.757427 4.280758 15 O 3.852825 2.932038 2.259548 3.257751 1.392842 16 O 2.931455 3.853809 1.392908 2.110013 2.259511 17 C 3.935592 3.936598 2.244456 3.161697 2.244438 18 H 4.847655 4.848512 2.862539 3.562322 2.862432 19 H 4.301489 4.302635 3.089597 4.046605 3.089590 20 C 1.382818 2.402003 2.831018 3.464535 3.157007 21 C 2.401977 1.382812 3.157328 3.975398 2.831140 22 H 2.145488 3.377850 3.427148 4.079192 3.897353 23 H 3.377834 2.145465 3.897908 4.831866 3.427277 6 7 8 9 10 6 H 0.000000 7 H 2.636009 0.000000 8 H 4.484940 4.890806 0.000000 9 C 2.778546 2.218908 3.541301 0.000000 10 H 2.341278 2.505291 4.211202 1.098320 0.000000 11 H 3.758000 2.585991 4.223334 1.098729 1.746896 12 C 3.451832 3.541323 2.218944 1.557465 2.203560 13 H 3.434354 4.211631 2.505161 2.203557 2.343146 14 H 4.501269 4.222921 2.586260 2.181020 2.897056 15 O 2.109963 3.069878 4.539121 3.947043 4.025738 16 O 3.257590 4.540537 3.068501 4.375142 4.643754 17 C 3.161584 4.313064 4.311311 4.822715 5.005142 18 H 3.562006 5.128454 5.126879 5.638430 5.652676 19 H 4.046539 4.652680 4.650695 5.376724 5.720784 20 C 3.975311 3.385452 2.134984 2.922520 3.844479 21 C 3.464579 2.134968 3.385437 2.518464 3.387207 22 H 4.831519 4.268935 2.458182 4.009068 4.922818 23 H 4.079053 2.458135 4.268935 3.491880 4.289400 11 12 13 14 15 11 H 0.000000 12 C 2.181027 0.000000 13 H 2.896733 1.098318 0.000000 14 H 2.279127 1.098728 1.746912 0.000000 15 O 4.898928 4.375071 4.644293 5.404669 0.000000 16 O 5.404973 3.946775 4.025562 4.898514 2.287992 17 C 5.826168 4.822460 5.005238 5.825672 1.420616 18 H 6.680259 5.638262 5.652905 6.679921 2.075020 19 H 6.291940 5.376356 5.720711 6.291215 2.062570 20 C 3.499783 2.518413 3.387292 3.004728 3.554126 21 C 3.005114 2.922413 3.844653 3.499193 3.066838 22 H 4.542085 3.491839 4.289464 3.866475 4.009142 23 H 3.866831 4.008955 4.923028 4.541417 3.221844 16 17 18 19 20 16 O 0.000000 17 C 1.420389 0.000000 18 H 2.074754 1.104523 0.000000 19 H 2.062547 1.093561 1.807024 0.000000 20 C 3.067064 3.694325 4.756375 3.742420 0.000000 21 C 3.555183 3.694921 4.756868 3.743147 1.411447 22 H 3.221971 3.830279 4.888074 3.608836 1.087077 23 H 4.010649 3.831325 4.888956 3.610195 2.167284 21 22 23 21 C 0.000000 22 H 2.167298 0.000000 23 H 1.087076 2.490645 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102248 -1.366333 0.287648 2 6 0 1.103358 1.366592 0.286070 3 6 0 -0.755742 -0.691973 -0.889664 4 1 0 -0.450638 -1.346773 -1.694388 5 6 0 -0.755787 0.691499 -0.890171 6 1 0 -0.450932 1.345705 -1.695477 7 1 0 0.965047 2.445570 0.236838 8 1 0 0.962941 -2.445235 0.239574 9 6 0 2.083247 0.777890 -0.707632 10 1 0 1.883673 1.170035 -1.713961 11 1 0 3.088389 1.138681 -0.449318 12 6 0 2.082883 -0.779574 -0.706481 13 1 0 1.883607 -1.173110 -1.712324 14 1 0 3.087725 -1.140444 -0.447122 15 8 0 -1.796827 1.144084 -0.083069 16 8 0 -1.797209 -1.143908 -0.082635 17 6 0 -2.587624 0.000134 0.207048 18 1 0 -3.494071 0.000066 -0.424083 19 1 0 -2.856996 0.000500 1.266913 20 6 0 0.812911 -0.704805 1.466991 21 6 0 0.813536 0.706641 1.466171 22 1 0 0.369112 -1.243734 2.300258 23 1 0 0.370247 1.246911 2.298841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536964 0.9990967 0.9274166 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 649.1557131468 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_631Gd_TSopt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001299 0.000397 0.000213 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586394 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -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 0.000020242 -0.000052872 -0.000002972 2 6 0.000012483 0.000059529 0.000013169 3 6 0.000002749 -0.000043939 0.000016472 4 1 0.000008969 -0.000000699 -0.000008927 5 6 -0.000035221 0.000017988 -0.000012646 6 1 -0.000013342 -0.000002498 0.000002485 7 1 0.000002698 0.000000019 -0.000003328 8 1 -0.000008949 0.000001999 0.000003680 9 6 0.000012526 -0.000083540 0.000005119 10 1 0.000000863 -0.000019676 0.000005418 11 1 0.000010121 -0.000025797 -0.000014862 12 6 0.000005508 0.000083717 0.000013197 13 1 -0.000000253 0.000017626 0.000005953 14 1 0.000010271 0.000027697 -0.000015066 15 8 0.000043398 0.000037923 0.000005888 16 8 -0.000036314 0.000065017 0.000013598 17 6 -0.000009867 -0.000069630 -0.000031364 18 1 0.000015028 -0.000014949 0.000008789 19 1 -0.000011317 0.000005736 0.000001778 20 6 -0.000014586 -0.000010478 0.000000407 21 6 -0.000011480 0.000007871 -0.000006994 22 1 -0.000001314 -0.000001211 -0.000000229 23 1 -0.000002215 0.000000166 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083717 RMS 0.000025536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088734 RMS 0.000013444 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03855 0.00049 0.00272 0.00381 0.00531 Eigenvalues --- 0.01346 0.01449 0.01499 0.01604 0.02305 Eigenvalues --- 0.02437 0.02529 0.02799 0.03210 0.03523 Eigenvalues --- 0.03634 0.04079 0.04362 0.04677 0.05168 Eigenvalues --- 0.05200 0.05472 0.06973 0.07202 0.07495 Eigenvalues --- 0.07507 0.07957 0.08525 0.09163 0.09552 Eigenvalues --- 0.10029 0.10248 0.10662 0.11081 0.11805 Eigenvalues --- 0.11869 0.12671 0.14571 0.18629 0.18981 Eigenvalues --- 0.23615 0.25518 0.25860 0.25897 0.28652 Eigenvalues --- 0.29330 0.29887 0.30411 0.31510 0.31911 Eigenvalues --- 0.31963 0.32776 0.33991 0.35268 0.35272 Eigenvalues --- 0.35974 0.36066 0.37462 0.38795 0.39123 Eigenvalues --- 0.41567 0.41609 0.43837 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 -0.56389 -0.56160 0.17552 -0.17129 -0.15726 D59 R10 D47 D23 D50 1 0.15345 0.12293 -0.11781 0.11634 0.11324 RFO step: Lambda0=2.561156228D-09 Lambda=-2.63218945D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076525 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34758 -0.00001 0.00000 0.00138 0.00138 4.34896 R2 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R3 2.86231 -0.00003 0.00000 -0.00008 -0.00008 2.86223 R4 2.61315 -0.00001 0.00000 -0.00010 -0.00010 2.61305 R5 4.34872 -0.00002 0.00000 -0.00122 -0.00122 4.34749 R6 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R7 2.86229 -0.00003 0.00000 -0.00003 -0.00003 2.86226 R8 2.61314 -0.00001 0.00000 -0.00004 -0.00004 2.61309 R9 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R10 2.61438 -0.00002 0.00000 -0.00012 -0.00012 2.61427 R11 2.63221 0.00000 0.00000 -0.00016 -0.00016 2.63206 R12 2.04356 0.00000 0.00000 0.00001 0.00001 2.04357 R13 2.63209 0.00001 0.00000 0.00009 0.00009 2.63218 R14 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07552 R15 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R16 2.94318 0.00009 0.00000 0.00035 0.00035 2.94353 R17 2.07552 0.00000 0.00000 0.00002 0.00002 2.07554 R18 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R19 2.68458 -0.00005 0.00000 -0.00034 -0.00034 2.68423 R20 2.68415 0.00004 0.00000 0.00040 0.00040 2.68455 R21 2.08725 0.00001 0.00000 0.00001 0.00001 2.08726 R22 2.06653 0.00000 0.00000 0.00001 0.00001 2.06655 R23 2.66725 -0.00002 0.00000 -0.00005 -0.00005 2.66720 R24 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R25 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 A1 1.73606 0.00000 0.00000 0.00032 0.00032 1.73638 A2 1.64430 -0.00001 0.00000 -0.00060 -0.00060 1.64371 A3 1.69837 0.00001 0.00000 -0.00007 -0.00007 1.69830 A4 2.02380 -0.00002 0.00000 -0.00012 -0.00012 2.02368 A5 2.07702 0.00000 0.00000 -0.00006 -0.00006 2.07695 A6 2.10587 0.00002 0.00000 0.00034 0.00034 2.10620 A7 1.73651 0.00000 0.00000 -0.00035 -0.00035 1.73616 A8 1.64416 -0.00001 0.00000 0.00007 0.00007 1.64423 A9 1.69801 0.00002 0.00000 0.00064 0.00064 1.69865 A10 2.02376 -0.00001 0.00000 -0.00006 -0.00006 2.02370 A11 2.07700 0.00000 0.00000 -0.00007 -0.00007 2.07693 A12 2.10596 0.00002 0.00000 -0.00003 -0.00003 2.10593 A13 1.54626 0.00000 0.00000 -0.00043 -0.00043 1.54583 A14 1.86851 0.00000 0.00000 -0.00030 -0.00030 1.86820 A15 1.78466 -0.00001 0.00000 0.00028 0.00028 1.78494 A16 2.22087 0.00000 0.00000 0.00010 0.00010 2.22097 A17 2.03268 -0.00001 0.00000 -0.00001 -0.00001 2.03267 A18 1.90143 0.00001 0.00000 0.00018 0.00018 1.90161 A19 1.86831 0.00000 0.00000 0.00025 0.00025 1.86856 A20 1.54621 0.00000 0.00000 0.00009 0.00009 1.54630 A21 1.78475 0.00000 0.00000 -0.00001 -0.00001 1.78474 A22 2.22084 0.00001 0.00000 -0.00004 -0.00004 2.22081 A23 1.90154 -0.00001 0.00000 -0.00005 -0.00005 1.90149 A24 2.03269 0.00000 0.00000 -0.00010 -0.00010 2.03259 A25 1.92280 -0.00001 0.00000 -0.00002 -0.00002 1.92278 A26 1.88595 0.00000 0.00000 -0.00005 -0.00005 1.88590 A27 1.96929 -0.00002 0.00000 -0.00011 -0.00011 1.96918 A28 1.83838 -0.00001 0.00000 -0.00009 -0.00009 1.83829 A29 1.93657 0.00002 0.00000 0.00008 0.00008 1.93665 A30 1.90542 0.00002 0.00000 0.00019 0.00019 1.90561 A31 1.96928 -0.00002 0.00000 -0.00011 -0.00011 1.96917 A32 1.92283 -0.00001 0.00000 -0.00013 -0.00013 1.92270 A33 1.88593 0.00000 0.00000 0.00012 0.00012 1.88605 A34 1.93657 0.00002 0.00000 0.00010 0.00010 1.93667 A35 1.90541 0.00002 0.00000 0.00021 0.00021 1.90562 A36 1.83841 -0.00001 0.00000 -0.00019 -0.00019 1.83822 A37 1.84704 0.00001 0.00000 0.00024 0.00024 1.84728 A38 1.84721 -0.00002 0.00000 -0.00006 -0.00006 1.84715 A39 1.87252 0.00000 0.00000 0.00009 0.00009 1.87261 A40 1.91792 0.00000 0.00000 0.00004 0.00004 1.91795 A41 1.91216 0.00000 0.00000 0.00012 0.00012 1.91228 A42 1.91782 0.00002 0.00000 0.00015 0.00015 1.91797 A43 1.91241 -0.00001 0.00000 -0.00030 -0.00030 1.91211 A44 1.93013 0.00000 0.00000 -0.00009 -0.00009 1.93004 A45 2.06895 0.00000 0.00000 0.00003 0.00003 2.06898 A46 2.09669 0.00000 0.00000 -0.00004 -0.00004 2.09665 A47 2.09023 0.00000 0.00000 0.00002 0.00002 2.09024 A48 2.06899 0.00000 0.00000 -0.00011 -0.00011 2.06888 A49 2.09666 0.00000 0.00000 0.00005 0.00005 2.09671 A50 2.09021 0.00000 0.00000 0.00005 0.00005 2.09025 D1 -0.92601 0.00000 0.00000 0.00058 0.00058 -0.92543 D2 3.11028 0.00000 0.00000 0.00070 0.00070 3.11098 D3 1.11249 -0.00001 0.00000 0.00049 0.00049 1.11298 D4 1.11963 -0.00002 0.00000 0.00037 0.00037 1.12000 D5 -1.12727 -0.00002 0.00000 0.00049 0.00049 -1.12678 D6 -3.12506 -0.00003 0.00000 0.00028 0.00028 -3.12477 D7 -3.04014 0.00000 0.00000 0.00059 0.00059 -3.03955 D8 0.99615 0.00000 0.00000 0.00071 0.00071 0.99685 D9 -1.00164 -0.00001 0.00000 0.00050 0.00050 -1.00114 D10 1.21311 0.00001 0.00000 0.00084 0.00083 1.21395 D11 -0.96186 0.00000 0.00000 0.00088 0.00088 -0.96097 D12 -2.96174 0.00002 0.00000 0.00111 0.00111 -2.96063 D13 3.00501 0.00000 0.00000 0.00086 0.00086 3.00587 D14 0.83005 -0.00001 0.00000 0.00091 0.00091 0.83096 D15 -1.16984 0.00001 0.00000 0.00114 0.00114 -1.16870 D16 -0.55084 0.00000 0.00000 0.00122 0.00122 -0.54961 D17 -2.72580 -0.00001 0.00000 0.00127 0.00127 -2.72453 D18 1.55750 0.00001 0.00000 0.00150 0.00150 1.55900 D19 -1.15261 0.00001 0.00000 0.00040 0.00040 -1.15222 D20 1.73946 0.00001 0.00000 0.00043 0.00043 1.73989 D21 -2.98722 0.00000 0.00000 0.00009 0.00009 -2.98713 D22 -0.09515 0.00000 0.00000 0.00012 0.00012 -0.09503 D23 0.58101 0.00001 0.00000 -0.00028 -0.00028 0.58073 D24 -2.81011 0.00000 0.00000 -0.00024 -0.00024 -2.81035 D25 -3.11117 0.00001 0.00000 0.00084 0.00084 -3.11033 D26 0.92521 0.00000 0.00000 0.00079 0.00079 0.92600 D27 -1.11329 0.00000 0.00000 0.00087 0.00087 -1.11241 D28 1.12638 0.00003 0.00000 0.00094 0.00094 1.12732 D29 -1.12042 0.00002 0.00000 0.00089 0.00089 -1.11953 D30 3.12426 0.00002 0.00000 0.00098 0.00098 3.12524 D31 -0.99704 0.00001 0.00000 0.00085 0.00085 -0.99619 D32 3.03934 0.00000 0.00000 0.00080 0.00080 3.04014 D33 1.00084 0.00000 0.00000 0.00089 0.00089 1.00173 D34 0.96163 0.00000 0.00000 0.00047 0.00047 0.96210 D35 2.96148 -0.00002 0.00000 0.00033 0.00033 2.96182 D36 -1.21333 -0.00001 0.00000 0.00047 0.00047 -1.21287 D37 -0.83070 0.00001 0.00000 0.00085 0.00085 -0.82985 D38 1.16915 -0.00001 0.00000 0.00071 0.00071 1.16986 D39 -3.00566 0.00000 0.00000 0.00084 0.00084 -3.00482 D40 2.72508 0.00001 0.00000 0.00126 0.00126 2.72634 D41 -1.55825 -0.00001 0.00000 0.00112 0.00112 -1.55713 D42 0.55012 0.00000 0.00000 0.00125 0.00125 0.55137 D43 1.15237 -0.00001 0.00000 0.00012 0.00012 1.15250 D44 -1.73966 -0.00001 0.00000 0.00017 0.00017 -1.73949 D45 2.98728 0.00000 0.00000 0.00008 0.00008 2.98736 D46 0.09525 0.00000 0.00000 0.00012 0.00012 0.09537 D47 -0.58088 -0.00001 0.00000 -0.00035 -0.00035 -0.58122 D48 2.81027 0.00000 0.00000 -0.00030 -0.00030 2.80997 D49 0.00051 0.00000 0.00000 -0.00092 -0.00092 -0.00040 D50 1.77349 0.00000 0.00000 -0.00060 -0.00060 1.77289 D51 -1.91729 0.00000 0.00000 -0.00100 -0.00100 -1.91830 D52 -1.77271 -0.00001 0.00000 -0.00013 -0.00013 -1.77284 D53 0.00027 0.00000 0.00000 0.00019 0.00019 0.00045 D54 2.59266 0.00000 0.00000 -0.00021 -0.00021 2.59245 D55 1.91826 -0.00001 0.00000 -0.00066 -0.00066 1.91760 D56 -2.59194 -0.00001 0.00000 -0.00035 -0.00035 -2.59229 D57 0.00045 -0.00001 0.00000 -0.00075 -0.00075 -0.00029 D58 2.16101 0.00000 0.00000 -0.00027 -0.00027 2.16074 D59 -2.47122 0.00000 0.00000 -0.00062 -0.00062 -2.47185 D60 0.18751 0.00000 0.00000 -0.00012 -0.00012 0.18739 D61 -2.16155 0.00000 0.00000 0.00097 0.00097 -2.16058 D62 -0.18819 0.00000 0.00000 0.00123 0.00123 -0.18696 D63 2.47069 0.00000 0.00000 0.00090 0.00090 2.47159 D64 0.00046 0.00000 0.00000 -0.00157 -0.00157 -0.00111 D65 2.16790 -0.00001 0.00000 -0.00175 -0.00175 2.16615 D66 -2.09672 0.00000 0.00000 -0.00180 -0.00180 -2.09852 D67 -2.16696 0.00001 0.00000 -0.00152 -0.00152 -2.16848 D68 0.00048 0.00000 0.00000 -0.00170 -0.00170 -0.00122 D69 2.01904 0.00001 0.00000 -0.00175 -0.00175 2.01730 D70 2.09769 0.00000 0.00000 -0.00158 -0.00158 2.09611 D71 -2.01806 -0.00001 0.00000 -0.00175 -0.00175 -2.01981 D72 0.00051 0.00000 0.00000 -0.00180 -0.00180 -0.00129 D73 0.30267 0.00001 0.00000 -0.00131 -0.00131 0.30137 D74 -1.78179 -0.00002 0.00000 -0.00156 -0.00156 -1.78335 D75 2.37744 -0.00001 0.00000 -0.00155 -0.00155 2.37589 D76 -0.30242 -0.00001 0.00000 0.00089 0.00089 -0.30153 D77 1.78210 0.00000 0.00000 0.00108 0.00108 1.78318 D78 -2.37703 0.00000 0.00000 0.00087 0.00087 -2.37616 D79 0.00008 0.00000 0.00000 -0.00014 -0.00014 -0.00006 D80 2.89306 0.00000 0.00000 -0.00018 -0.00018 2.89288 D81 -2.89294 0.00000 0.00000 -0.00016 -0.00016 -2.89310 D82 0.00004 0.00000 0.00000 -0.00021 -0.00021 -0.00016 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003155 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-1.303235D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675733 0.211280 0.066757 2 6 0 -0.674966 -2.521488 0.067450 3 6 0 1.149121 -0.463709 -1.162308 4 1 0 0.821123 0.190809 -1.958200 5 6 0 1.148846 -1.847119 -1.162050 6 1 0 0.820903 -2.501665 -1.957959 7 1 0 -0.537339 -3.600419 0.015217 8 1 0 -0.538558 1.290240 0.013946 9 6 0 -1.683292 -1.934442 -0.898362 10 1 0 -1.512794 -2.328052 -1.909451 11 1 0 -2.680422 -2.295172 -0.610611 12 6 0 -1.683118 -0.376794 -0.899393 13 1 0 -1.511296 0.015464 -1.910794 14 1 0 -2.680533 -0.015448 -0.613411 15 8 0 2.212837 -2.299462 -0.385225 16 8 0 2.212972 -0.011372 -0.385409 17 6 0 3.011156 -1.155546 -0.117315 18 1 0 3.900030 -1.155689 -0.772973 19 1 0 3.309472 -1.155394 0.934779 20 6 0 -0.352869 -0.449023 1.237996 21 6 0 -0.352424 -1.860445 1.238389 22 1 0 0.113734 0.090978 2.058008 23 1 0 0.114650 -2.399704 2.058618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732768 0.000000 3 C 2.301370 3.012317 0.000000 4 H 2.518223 3.701094 1.081398 0.000000 5 C 3.012651 2.300595 1.383410 2.212331 0.000000 6 H 3.701279 2.517995 2.212251 2.692474 1.081410 7 H 3.814559 1.088927 3.750955 4.484775 2.702451 8 H 1.088927 3.814543 2.703363 2.635686 3.751443 9 C 2.559443 1.514642 3.202388 3.451383 2.845728 10 H 3.324797 2.155809 3.334635 3.434270 2.806107 11 H 3.280229 2.129047 4.280657 4.500768 3.894629 12 C 1.514629 2.559466 2.845743 2.777493 3.201697 13 H 2.155741 3.324007 2.804935 2.339481 3.332595 14 H 2.129145 3.281175 3.894673 3.756673 4.280207 15 O 3.853822 2.931487 2.259500 3.257694 1.392892 16 O 2.932344 3.853044 1.392824 2.109927 2.259535 17 C 3.936400 3.935407 2.244509 3.161926 2.244536 18 H 4.848851 4.847917 2.863200 3.563354 2.863297 19 H 4.301525 4.300490 3.089226 4.046415 3.089252 20 C 1.382765 2.401882 2.831545 3.464579 3.157538 21 C 2.401935 1.382790 3.157349 3.975303 2.831272 22 H 2.145416 3.377773 3.427848 4.079251 3.898263 23 H 3.377788 2.145478 3.897765 4.831634 3.427480 6 7 8 9 10 6 H 0.000000 7 H 2.635434 0.000000 8 H 4.484985 4.890660 0.000000 9 C 2.777676 2.218855 3.541369 0.000000 10 H 2.340649 2.504951 4.211963 1.098316 0.000000 11 H 3.757295 2.586143 4.222894 1.098724 1.746831 12 C 3.450472 3.541338 2.218831 1.557647 2.203777 13 H 3.431809 4.211024 2.505174 2.203799 2.343517 14 H 4.499904 4.223798 2.585819 2.181335 2.896803 15 O 2.109943 3.068601 4.540426 3.946691 4.025470 16 O 3.257656 4.539380 3.069950 4.375179 4.644463 17 C 3.161837 4.311240 4.312721 4.822298 5.005262 18 H 3.563266 5.127201 5.128632 5.638765 5.653732 19 H 4.046400 4.649913 4.651494 5.375409 5.720054 20 C 3.975577 3.385339 2.134904 2.922417 3.844814 21 C 3.464751 2.134913 3.385369 2.518411 3.387331 22 H 4.832171 4.268876 2.458028 4.008959 4.923214 23 H 4.079471 2.458108 4.268847 3.491819 4.289439 11 12 13 14 15 11 H 0.000000 12 C 2.181326 0.000000 13 H 2.897648 1.098327 0.000000 14 H 2.279725 1.098724 1.746789 0.000000 15 O 4.898449 4.374869 4.642780 5.404985 0.000000 16 O 5.404790 3.946799 4.024635 4.898815 2.288089 17 C 5.825474 4.822271 5.004039 5.825913 1.420434 18 H 6.680354 5.638634 5.652317 6.680525 2.074894 19 H 6.290163 5.375533 5.719091 6.290988 2.062500 20 C 3.499016 2.518573 3.387119 3.005614 3.555533 21 C 3.004557 2.922683 3.844395 3.500468 3.067477 22 H 4.541206 3.491949 4.289268 3.867265 4.011212 23 H 3.866283 4.009235 4.922700 4.542848 3.222546 16 17 18 19 20 16 O 0.000000 17 C 1.420600 0.000000 18 H 2.075050 1.104529 0.000000 19 H 2.062522 1.093569 1.806979 0.000000 20 C 3.067657 3.694956 4.757155 3.742144 0.000000 21 C 3.554862 3.694385 4.756639 3.741491 1.411423 22 H 3.222974 3.831567 4.889240 3.609408 1.087079 23 H 4.010031 3.830451 4.888208 3.608075 2.167292 21 22 23 21 C 0.000000 22 H 2.167287 0.000000 23 H 1.087076 2.490682 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103325 -1.366444 0.286689 2 6 0 1.102298 1.366323 0.287210 3 6 0 -0.755831 -0.691730 -0.890002 4 1 0 -0.450544 -1.346274 -1.694858 5 6 0 -0.755690 0.691681 -0.889851 6 1 0 -0.450594 1.346200 -1.694815 7 1 0 0.963130 2.445237 0.238838 8 1 0 0.964813 -2.445423 0.237879 9 6 0 2.082796 0.779307 -0.706860 10 1 0 1.883557 1.172825 -1.712716 11 1 0 3.087672 1.140158 -0.447623 12 6 0 2.082751 -0.778341 -0.707775 13 1 0 1.882261 -1.170690 -1.713850 14 1 0 3.087937 -1.139566 -0.450264 15 8 0 -1.797193 1.143974 -0.083097 16 8 0 -1.797099 -1.144116 -0.083116 17 6 0 -2.587448 -0.000003 0.207500 18 1 0 -3.494619 0.000003 -0.422600 19 1 0 -2.855708 -0.000106 1.267656 20 6 0 0.813850 -0.706088 1.466593 21 6 0 0.813272 0.705335 1.466899 22 1 0 0.370823 -1.246075 2.299589 23 1 0 0.369670 1.244607 2.300048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534526 0.9990833 0.9274532 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 649.1504870594 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_631Gd_TSopt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000392 -0.000053 -0.000127 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586522 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 0.000006133 -0.000002020 -0.000008139 2 6 0.000000857 -0.000001169 -0.000001282 3 6 -0.000012537 0.000008589 0.000003781 4 1 0.000002239 -0.000001155 -0.000002085 5 6 0.000001066 0.000004375 -0.000001009 6 1 0.000001090 0.000001612 -0.000000500 7 1 -0.000000995 -0.000000010 -0.000001242 8 1 -0.000000677 0.000000143 -0.000000486 9 6 0.000001390 -0.000005030 0.000001623 10 1 0.000002788 -0.000000377 -0.000000215 11 1 0.000000757 -0.000002149 -0.000003848 12 6 0.000002220 0.000005844 -0.000000676 13 1 -0.000000859 0.000001404 -0.000000092 14 1 0.000000717 0.000000754 -0.000000022 15 8 -0.000017189 -0.000032891 0.000002162 16 8 0.000019747 -0.000030478 -0.000002298 17 6 0.000002620 0.000045576 0.000006326 18 1 -0.000001674 0.000009209 0.000001177 19 1 0.000000436 -0.000003930 0.000002434 20 6 -0.000005317 0.000002244 0.000003485 21 6 0.000000036 -0.000000443 0.000000773 22 1 -0.000000632 0.000000140 -0.000000241 23 1 -0.000002217 -0.000000237 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045576 RMS 0.000008920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031244 RMS 0.000003931 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03846 0.00065 0.00282 0.00368 0.00522 Eigenvalues --- 0.01347 0.01448 0.01498 0.01605 0.02304 Eigenvalues --- 0.02437 0.02519 0.02784 0.03206 0.03510 Eigenvalues --- 0.03630 0.04078 0.04362 0.04673 0.05161 Eigenvalues --- 0.05201 0.05469 0.06890 0.07198 0.07486 Eigenvalues --- 0.07507 0.07959 0.08525 0.09150 0.09538 Eigenvalues --- 0.10098 0.10280 0.10663 0.11112 0.11805 Eigenvalues --- 0.11869 0.12677 0.14572 0.18634 0.18977 Eigenvalues --- 0.23675 0.25505 0.25876 0.25902 0.28642 Eigenvalues --- 0.29349 0.29887 0.30410 0.31510 0.31911 Eigenvalues --- 0.31953 0.32786 0.33998 0.35268 0.35272 Eigenvalues --- 0.35974 0.36066 0.37513 0.38795 0.39134 Eigenvalues --- 0.41567 0.41613 0.43836 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 -0.56418 -0.56208 0.17368 -0.17234 -0.15367 D59 R10 D47 D23 D42 1 0.15244 0.12253 -0.11745 0.11665 0.11387 RFO step: Lambda0=7.454148757D-10 Lambda=-2.85188952D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032188 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34896 0.00000 0.00000 -0.00063 -0.00063 4.34833 R2 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R3 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R4 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R5 4.34749 0.00000 0.00000 0.00072 0.00072 4.34822 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86226 0.00000 0.00000 -0.00002 -0.00002 2.86224 R8 2.61309 0.00000 0.00000 -0.00003 -0.00003 2.61306 R9 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R10 2.61427 0.00000 0.00000 -0.00001 -0.00001 2.61426 R11 2.63206 0.00000 0.00000 0.00006 0.00006 2.63211 R12 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R13 2.63218 0.00000 0.00000 -0.00005 -0.00005 2.63214 R14 2.07552 0.00000 0.00000 0.00001 0.00001 2.07552 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.94353 0.00001 0.00000 0.00001 0.00001 2.94354 R17 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.68423 0.00003 0.00000 0.00017 0.00017 2.68440 R20 2.68455 -0.00003 0.00000 -0.00016 -0.00016 2.68439 R21 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R22 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R23 2.66720 0.00000 0.00000 0.00001 0.00001 2.66721 R24 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R25 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 A1 1.73638 0.00000 0.00000 -0.00010 -0.00010 1.73628 A2 1.64371 0.00000 0.00000 0.00021 0.00021 1.64392 A3 1.69830 0.00000 0.00000 0.00015 0.00015 1.69845 A4 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A5 2.07695 0.00000 0.00000 -0.00001 -0.00001 2.07694 A6 2.10620 0.00000 0.00000 -0.00011 -0.00011 2.10610 A7 1.73616 0.00000 0.00000 0.00010 0.00010 1.73626 A8 1.64423 0.00000 0.00000 -0.00024 -0.00024 1.64399 A9 1.69865 0.00000 0.00000 -0.00016 -0.00016 1.69849 A10 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02369 A11 2.07693 0.00000 0.00000 0.00001 0.00001 2.07694 A12 2.10593 0.00000 0.00000 0.00012 0.00012 2.10605 A13 1.54583 0.00000 0.00000 0.00022 0.00022 1.54604 A14 1.86820 0.00000 0.00000 0.00016 0.00016 1.86837 A15 1.78494 0.00000 0.00000 -0.00010 -0.00010 1.78484 A16 2.22097 0.00000 0.00000 -0.00008 -0.00008 2.22089 A17 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03265 A18 1.90161 0.00000 0.00000 -0.00005 -0.00005 1.90155 A19 1.86856 0.00000 0.00000 -0.00017 -0.00017 1.86840 A20 1.54630 0.00000 0.00000 -0.00019 -0.00019 1.54610 A21 1.78474 0.00000 0.00000 0.00006 0.00006 1.78480 A22 2.22081 0.00000 0.00000 0.00006 0.00006 2.22087 A23 1.90149 0.00000 0.00000 0.00006 0.00006 1.90155 A24 2.03259 0.00000 0.00000 0.00005 0.00005 2.03264 A25 1.92278 0.00000 0.00000 -0.00004 -0.00004 1.92274 A26 1.88590 0.00000 0.00000 0.00006 0.00006 1.88596 A27 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A28 1.83829 0.00000 0.00000 -0.00004 -0.00004 1.83825 A29 1.93665 0.00000 0.00000 0.00001 0.00001 1.93666 A30 1.90561 0.00000 0.00000 0.00002 0.00002 1.90563 A31 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A32 1.92270 0.00000 0.00000 0.00003 0.00003 1.92273 A33 1.88605 0.00000 0.00000 -0.00006 -0.00006 1.88599 A34 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A35 1.90562 0.00000 0.00000 0.00001 0.00001 1.90563 A36 1.83822 0.00000 0.00000 0.00002 0.00002 1.83824 A37 1.84728 -0.00001 0.00000 -0.00008 -0.00008 1.84720 A38 1.84715 0.00001 0.00000 0.00005 0.00005 1.84721 A39 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A40 1.91795 0.00001 0.00000 0.00000 0.00000 1.91796 A41 1.91228 0.00000 0.00000 -0.00008 -0.00008 1.91219 A42 1.91797 -0.00001 0.00000 -0.00002 -0.00002 1.91795 A43 1.91211 0.00000 0.00000 0.00009 0.00009 1.91220 A44 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A45 2.06898 0.00000 0.00000 -0.00005 -0.00005 2.06894 A46 2.09665 0.00000 0.00000 0.00003 0.00003 2.09667 A47 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A48 2.06888 0.00000 0.00000 0.00005 0.00005 2.06893 A49 2.09671 0.00000 0.00000 -0.00003 -0.00003 2.09669 A50 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09025 D1 -0.92543 0.00000 0.00000 -0.00021 -0.00021 -0.92564 D2 3.11098 0.00000 0.00000 -0.00024 -0.00024 3.11074 D3 1.11298 0.00000 0.00000 -0.00020 -0.00020 1.11278 D4 1.12000 0.00000 0.00000 -0.00018 -0.00018 1.11982 D5 -1.12678 0.00000 0.00000 -0.00021 -0.00021 -1.12698 D6 -3.12477 0.00000 0.00000 -0.00017 -0.00017 -3.12494 D7 -3.03955 0.00000 0.00000 -0.00022 -0.00022 -3.03977 D8 0.99685 0.00000 0.00000 -0.00025 -0.00025 0.99661 D9 -1.00114 0.00000 0.00000 -0.00021 -0.00021 -1.00135 D10 1.21395 0.00000 0.00000 -0.00042 -0.00042 1.21353 D11 -0.96097 0.00000 0.00000 -0.00044 -0.00044 -0.96141 D12 -2.96063 0.00000 0.00000 -0.00045 -0.00045 -2.96108 D13 3.00587 0.00000 0.00000 -0.00042 -0.00042 3.00546 D14 0.83096 0.00000 0.00000 -0.00044 -0.00044 0.83052 D15 -1.16870 0.00000 0.00000 -0.00045 -0.00045 -1.16915 D16 -0.54961 0.00000 0.00000 -0.00071 -0.00071 -0.55032 D17 -2.72453 0.00000 0.00000 -0.00073 -0.00073 -2.72526 D18 1.55900 0.00000 0.00000 -0.00074 -0.00074 1.55826 D19 -1.15222 0.00000 0.00000 -0.00012 -0.00012 -1.15234 D20 1.73989 0.00000 0.00000 -0.00019 -0.00019 1.73970 D21 -2.98713 0.00000 0.00000 -0.00010 -0.00010 -2.98723 D22 -0.09503 0.00000 0.00000 -0.00016 -0.00016 -0.09519 D23 0.58073 0.00000 0.00000 0.00020 0.00020 0.58093 D24 -2.81035 0.00000 0.00000 0.00013 0.00013 -2.81021 D25 -3.11033 0.00000 0.00000 -0.00024 -0.00024 -3.11058 D26 0.92600 0.00000 0.00000 -0.00020 -0.00020 0.92580 D27 -1.11241 0.00000 0.00000 -0.00021 -0.00021 -1.11263 D28 1.12732 0.00000 0.00000 -0.00020 -0.00020 1.12712 D29 -1.11953 0.00000 0.00000 -0.00016 -0.00016 -1.11969 D30 3.12524 0.00000 0.00000 -0.00017 -0.00017 3.12507 D31 -0.99619 0.00000 0.00000 -0.00025 -0.00025 -0.99644 D32 3.04014 0.00000 0.00000 -0.00021 -0.00021 3.03994 D33 1.00173 0.00000 0.00000 -0.00022 -0.00022 1.00151 D34 0.96210 0.00000 0.00000 -0.00045 -0.00045 0.96165 D35 2.96182 0.00000 0.00000 -0.00049 -0.00049 2.96133 D36 -1.21287 0.00000 0.00000 -0.00043 -0.00043 -1.21330 D37 -0.82985 0.00000 0.00000 -0.00045 -0.00045 -0.83029 D38 1.16986 0.00000 0.00000 -0.00048 -0.00048 1.16938 D39 -3.00482 0.00000 0.00000 -0.00042 -0.00042 -3.00524 D40 2.72634 0.00000 0.00000 -0.00076 -0.00076 2.72558 D41 -1.55713 0.00000 0.00000 -0.00080 -0.00080 -1.55793 D42 0.55137 0.00000 0.00000 -0.00074 -0.00074 0.55064 D43 1.15250 0.00000 0.00000 -0.00012 -0.00012 1.15238 D44 -1.73949 0.00000 0.00000 -0.00017 -0.00017 -1.73967 D45 2.98736 0.00000 0.00000 -0.00009 -0.00009 2.98727 D46 0.09537 0.00000 0.00000 -0.00015 -0.00015 0.09522 D47 -0.58122 0.00000 0.00000 0.00023 0.00023 -0.58099 D48 2.80997 0.00000 0.00000 0.00018 0.00018 2.81015 D49 -0.00040 0.00000 0.00000 0.00030 0.00030 -0.00010 D50 1.77289 0.00000 0.00000 -0.00006 -0.00006 1.77283 D51 -1.91830 0.00000 0.00000 0.00029 0.00029 -1.91801 D52 -1.77284 0.00000 0.00000 -0.00008 -0.00008 -1.77292 D53 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D54 2.59245 0.00000 0.00000 -0.00010 -0.00010 2.59235 D55 1.91760 0.00000 0.00000 0.00025 0.00025 1.91785 D56 -2.59229 0.00000 0.00000 -0.00012 -0.00012 -2.59241 D57 -0.00029 0.00000 0.00000 0.00023 0.00023 -0.00006 D58 2.16074 0.00000 0.00000 0.00000 0.00000 2.16074 D59 -2.47185 0.00000 0.00000 0.00018 0.00018 -2.47166 D60 0.18739 0.00000 0.00000 -0.00012 -0.00012 0.18726 D61 -2.16058 0.00000 0.00000 -0.00007 -0.00007 -2.16065 D62 -0.18696 0.00000 0.00000 -0.00021 -0.00021 -0.18716 D63 2.47159 0.00000 0.00000 0.00011 0.00011 2.47170 D64 -0.00111 0.00000 0.00000 0.00090 0.00090 -0.00021 D65 2.16615 0.00000 0.00000 0.00094 0.00094 2.16710 D66 -2.09852 0.00000 0.00000 0.00097 0.00097 -2.09754 D67 -2.16848 0.00000 0.00000 0.00096 0.00096 -2.16753 D68 -0.00122 0.00000 0.00000 0.00100 0.00100 -0.00022 D69 2.01730 0.00000 0.00000 0.00103 0.00103 2.01832 D70 2.09611 0.00000 0.00000 0.00099 0.00099 2.09710 D71 -2.01981 0.00000 0.00000 0.00103 0.00103 -2.01878 D72 -0.00129 0.00000 0.00000 0.00106 0.00106 -0.00024 D73 0.30137 0.00000 0.00000 0.00013 0.00013 0.30149 D74 -1.78335 0.00001 0.00000 0.00015 0.00015 -1.78320 D75 2.37589 0.00000 0.00000 0.00019 0.00019 2.37608 D76 -0.30153 0.00000 0.00000 -0.00001 -0.00001 -0.30153 D77 1.78318 0.00000 0.00000 -0.00002 -0.00002 1.78316 D78 -2.37616 0.00000 0.00000 0.00004 0.00004 -2.37612 D79 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D80 2.89288 0.00000 0.00000 0.00008 0.00008 2.89296 D81 -2.89310 0.00000 0.00000 0.00009 0.00009 -2.89301 D82 -0.00016 0.00000 0.00000 0.00014 0.00014 -0.00002 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001581 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-1.388683D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3014 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0889 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,20) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,5) 2.3006 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5146 -DE/DX = 0.0 ! ! R8 R(2,21) 1.3828 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3834 -DE/DX = 0.0 ! ! R11 R(3,16) 1.3928 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0814 -DE/DX = 0.0 ! ! R13 R(5,15) 1.3929 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5576 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0983 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0987 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4204 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4206 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1045 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0936 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4114 -DE/DX = 0.0 ! ! R24 R(20,22) 1.0871 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0871 -DE/DX = 0.0 ! ! A1 A(3,1,8) 99.487 -DE/DX = 0.0 ! ! A2 A(3,1,12) 94.1775 -DE/DX = 0.0 ! ! A3 A(3,1,20) 97.3054 -DE/DX = 0.0 ! ! A4 A(8,1,12) 115.9482 -DE/DX = 0.0 ! ! A5 A(8,1,20) 119.0006 -DE/DX = 0.0 ! ! A6 A(12,1,20) 120.6766 -DE/DX = 0.0 ! ! A7 A(5,2,7) 99.4745 -DE/DX = 0.0 ! ! A8 A(5,2,9) 94.2073 -DE/DX = 0.0 ! ! A9 A(5,2,21) 97.3255 -DE/DX = 0.0 ! ! A10 A(7,2,9) 115.9493 -DE/DX = 0.0 ! ! A11 A(7,2,21) 118.9993 -DE/DX = 0.0 ! ! A12 A(9,2,21) 120.661 -DE/DX = 0.0 ! ! A13 A(1,3,4) 88.5693 -DE/DX = 0.0 ! ! A14 A(1,3,5) 107.0401 -DE/DX = 0.0 ! ! A15 A(1,3,16) 102.2697 -DE/DX = 0.0 ! ! A16 A(4,3,5) 127.2525 -DE/DX = 0.0 ! ! A17 A(4,3,16) 116.4637 -DE/DX = 0.0 ! ! A18 A(5,3,16) 108.9541 -DE/DX = 0.0 ! ! A19 A(2,5,3) 107.0607 -DE/DX = 0.0 ! ! A20 A(2,5,6) 88.5964 -DE/DX = 0.0 ! ! A21 A(2,5,15) 102.2582 -DE/DX = 0.0 ! ! A22 A(3,5,6) 127.2428 -DE/DX = 0.0 ! ! A23 A(3,5,15) 108.9476 -DE/DX = 0.0 ! ! A24 A(6,5,15) 116.4588 -DE/DX = 0.0 ! ! A25 A(2,9,10) 110.1675 -DE/DX = 0.0 ! ! A26 A(2,9,11) 108.0542 -DE/DX = 0.0 ! ! A27 A(2,9,12) 112.8256 -DE/DX = 0.0 ! ! A28 A(10,9,11) 105.3264 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.9621 -DE/DX = 0.0 ! ! A30 A(11,9,12) 109.1834 -DE/DX = 0.0 ! ! A31 A(1,12,9) 112.8248 -DE/DX = 0.0 ! ! A32 A(1,12,13) 110.1624 -DE/DX = 0.0 ! ! A33 A(1,12,14) 108.0626 -DE/DX = 0.0 ! ! A34 A(9,12,13) 110.9632 -DE/DX = 0.0 ! ! A35 A(9,12,14) 109.1841 -DE/DX = 0.0 ! ! A36 A(13,12,14) 105.322 -DE/DX = 0.0 ! ! A37 A(5,15,17) 105.8413 -DE/DX = 0.0 ! ! A38 A(3,16,17) 105.8341 -DE/DX = 0.0 ! ! A39 A(15,17,16) 107.2924 -DE/DX = 0.0 ! ! A40 A(15,17,18) 109.8906 -DE/DX = 0.0 ! ! A41 A(15,17,19) 109.5655 -DE/DX = 0.0 ! ! A42 A(16,17,18) 109.8916 -DE/DX = 0.0 ! ! A43 A(16,17,19) 109.5556 -DE/DX = 0.0 ! ! A44 A(18,17,19) 110.5831 -DE/DX = 0.0 ! ! A45 A(1,20,21) 118.5439 -DE/DX = 0.0 ! ! A46 A(1,20,22) 120.129 -DE/DX = 0.0 ! ! A47 A(21,20,22) 119.7621 -DE/DX = 0.0 ! ! A48 A(2,21,20) 118.5379 -DE/DX = 0.0 ! ! A49 A(2,21,23) 120.1329 -DE/DX = 0.0 ! ! A50 A(20,21,23) 119.7627 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -53.023 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 178.2459 -DE/DX = 0.0 ! ! D3 D(8,1,3,16) 63.7693 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 64.1715 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -64.5595 -DE/DX = 0.0 ! ! D6 D(12,1,3,16) -179.0362 -DE/DX = 0.0 ! ! D7 D(20,1,3,4) -174.1534 -DE/DX = 0.0 ! ! D8 D(20,1,3,5) 57.1156 -DE/DX = 0.0 ! ! D9 D(20,1,3,16) -57.3611 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 69.554 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -55.0596 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -169.6315 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) 172.2239 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 47.6102 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -66.9616 -DE/DX = 0.0 ! ! D16 D(20,1,12,9) -31.4904 -DE/DX = 0.0 ! ! D17 D(20,1,12,13) -156.1041 -DE/DX = 0.0 ! ! D18 D(20,1,12,14) 89.324 -DE/DX = 0.0 ! ! D19 D(3,1,20,21) -66.0171 -DE/DX = 0.0 ! ! D20 D(3,1,20,22) 99.6882 -DE/DX = 0.0 ! ! D21 D(8,1,20,21) -171.15 -DE/DX = 0.0 ! ! D22 D(8,1,20,22) -5.4447 -DE/DX = 0.0 ! ! D23 D(12,1,20,21) 33.2735 -DE/DX = 0.0 ! ! D24 D(12,1,20,22) -161.0212 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -178.2088 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) 53.056 -DE/DX = 0.0 ! ! D27 D(7,2,5,15) -63.7366 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 64.5909 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -64.1443 -DE/DX = 0.0 ! ! D30 D(9,2,5,15) 179.0631 -DE/DX = 0.0 ! ! D31 D(21,2,5,3) -57.0774 -DE/DX = 0.0 ! ! D32 D(21,2,5,6) 174.1874 -DE/DX = 0.0 ! ! D33 D(21,2,5,15) 57.3948 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 55.1245 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 169.6995 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -69.4921 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -47.5468 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 67.0283 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) -172.1634 -DE/DX = 0.0 ! ! D40 D(21,2,9,10) 156.2081 -DE/DX = 0.0 ! ! D41 D(21,2,9,11) -89.2169 -DE/DX = 0.0 ! ! D42 D(21,2,9,12) 31.5914 -DE/DX = 0.0 ! ! D43 D(5,2,21,20) 66.0331 -DE/DX = 0.0 ! ! D44 D(5,2,21,23) -99.6657 -DE/DX = 0.0 ! ! D45 D(7,2,21,20) 171.1631 -DE/DX = 0.0 ! ! D46 D(7,2,21,23) 5.4643 -DE/DX = 0.0 ! ! D47 D(9,2,21,20) -33.3016 -DE/DX = 0.0 ! ! D48 D(9,2,21,23) 160.9995 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) -0.0231 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) 101.5792 -DE/DX = 0.0 ! ! D51 D(1,3,5,15) -109.9103 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) -101.5763 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) 0.026 -DE/DX = 0.0 ! ! D54 D(4,3,5,15) 148.5365 -DE/DX = 0.0 ! ! D55 D(16,3,5,2) 109.8705 -DE/DX = 0.0 ! ! D56 D(16,3,5,6) -148.5272 -DE/DX = 0.0 ! ! D57 D(16,3,5,15) -0.0167 -DE/DX = 0.0 ! ! D58 D(1,3,16,17) 123.8014 -DE/DX = 0.0 ! ! D59 D(4,3,16,17) -141.6263 -DE/DX = 0.0 ! ! D60 D(5,3,16,17) 10.7364 -DE/DX = 0.0 ! ! D61 D(2,5,15,17) -123.792 -DE/DX = 0.0 ! ! D62 D(3,5,15,17) -10.7117 -DE/DX = 0.0 ! ! D63 D(6,5,15,17) 141.6119 -DE/DX = 0.0 ! ! D64 D(2,9,12,1) -0.0636 -DE/DX = 0.0 ! ! D65 D(2,9,12,13) 124.1113 -DE/DX = 0.0 ! ! D66 D(2,9,12,14) -120.2363 -DE/DX = 0.0 ! ! D67 D(10,9,12,1) -124.2448 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) -0.07 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 115.5825 -DE/DX = 0.0 ! ! D70 D(11,9,12,1) 120.0985 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -115.7266 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) -0.0742 -DE/DX = 0.0 ! ! D73 D(5,15,17,16) 17.2669 -DE/DX = 0.0 ! ! D74 D(5,15,17,18) -102.1784 -DE/DX = 0.0 ! ! D75 D(5,15,17,19) 136.1285 -DE/DX = 0.0 ! ! D76 D(3,16,17,15) -17.2761 -DE/DX = 0.0 ! ! D77 D(3,16,17,18) 102.1686 -DE/DX = 0.0 ! ! D78 D(3,16,17,19) -136.1441 -DE/DX = 0.0 ! ! D79 D(1,20,21,2) -0.0034 -DE/DX = 0.0 ! ! D80 D(1,20,21,23) 165.7497 -DE/DX = 0.0 ! ! D81 D(22,20,21,2) -165.7625 -DE/DX = 0.0 ! ! D82 D(22,20,21,23) -0.0094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675733 0.211280 0.066757 2 6 0 -0.674966 -2.521488 0.067450 3 6 0 1.149121 -0.463709 -1.162308 4 1 0 0.821123 0.190809 -1.958200 5 6 0 1.148846 -1.847119 -1.162050 6 1 0 0.820903 -2.501665 -1.957959 7 1 0 -0.537339 -3.600419 0.015217 8 1 0 -0.538558 1.290240 0.013946 9 6 0 -1.683292 -1.934442 -0.898362 10 1 0 -1.512794 -2.328052 -1.909451 11 1 0 -2.680422 -2.295172 -0.610611 12 6 0 -1.683118 -0.376794 -0.899393 13 1 0 -1.511296 0.015464 -1.910794 14 1 0 -2.680533 -0.015448 -0.613411 15 8 0 2.212837 -2.299462 -0.385225 16 8 0 2.212972 -0.011372 -0.385409 17 6 0 3.011156 -1.155546 -0.117315 18 1 0 3.900030 -1.155689 -0.772973 19 1 0 3.309472 -1.155394 0.934779 20 6 0 -0.352869 -0.449023 1.237996 21 6 0 -0.352424 -1.860445 1.238389 22 1 0 0.113734 0.090978 2.058008 23 1 0 0.114650 -2.399704 2.058618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732768 0.000000 3 C 2.301370 3.012317 0.000000 4 H 2.518223 3.701094 1.081398 0.000000 5 C 3.012651 2.300595 1.383410 2.212331 0.000000 6 H 3.701279 2.517995 2.212251 2.692474 1.081410 7 H 3.814559 1.088927 3.750955 4.484775 2.702451 8 H 1.088927 3.814543 2.703363 2.635686 3.751443 9 C 2.559443 1.514642 3.202388 3.451383 2.845728 10 H 3.324797 2.155809 3.334635 3.434270 2.806107 11 H 3.280229 2.129047 4.280657 4.500768 3.894629 12 C 1.514629 2.559466 2.845743 2.777493 3.201697 13 H 2.155741 3.324007 2.804935 2.339481 3.332595 14 H 2.129145 3.281175 3.894673 3.756673 4.280207 15 O 3.853822 2.931487 2.259500 3.257694 1.392892 16 O 2.932344 3.853044 1.392824 2.109927 2.259535 17 C 3.936400 3.935407 2.244509 3.161926 2.244536 18 H 4.848851 4.847917 2.863200 3.563354 2.863297 19 H 4.301525 4.300490 3.089226 4.046415 3.089252 20 C 1.382765 2.401882 2.831545 3.464579 3.157538 21 C 2.401935 1.382790 3.157349 3.975303 2.831272 22 H 2.145416 3.377773 3.427848 4.079251 3.898263 23 H 3.377788 2.145478 3.897765 4.831634 3.427480 6 7 8 9 10 6 H 0.000000 7 H 2.635434 0.000000 8 H 4.484985 4.890660 0.000000 9 C 2.777676 2.218855 3.541369 0.000000 10 H 2.340649 2.504951 4.211963 1.098316 0.000000 11 H 3.757295 2.586143 4.222894 1.098724 1.746831 12 C 3.450472 3.541338 2.218831 1.557647 2.203777 13 H 3.431809 4.211024 2.505174 2.203799 2.343517 14 H 4.499904 4.223798 2.585819 2.181335 2.896803 15 O 2.109943 3.068601 4.540426 3.946691 4.025470 16 O 3.257656 4.539380 3.069950 4.375179 4.644463 17 C 3.161837 4.311240 4.312721 4.822298 5.005262 18 H 3.563266 5.127201 5.128632 5.638765 5.653732 19 H 4.046400 4.649913 4.651494 5.375409 5.720054 20 C 3.975577 3.385339 2.134904 2.922417 3.844814 21 C 3.464751 2.134913 3.385369 2.518411 3.387331 22 H 4.832171 4.268876 2.458028 4.008959 4.923214 23 H 4.079471 2.458108 4.268847 3.491819 4.289439 11 12 13 14 15 11 H 0.000000 12 C 2.181326 0.000000 13 H 2.897648 1.098327 0.000000 14 H 2.279725 1.098724 1.746789 0.000000 15 O 4.898449 4.374869 4.642780 5.404985 0.000000 16 O 5.404790 3.946799 4.024635 4.898815 2.288089 17 C 5.825474 4.822271 5.004039 5.825913 1.420434 18 H 6.680354 5.638634 5.652317 6.680525 2.074894 19 H 6.290163 5.375533 5.719091 6.290988 2.062500 20 C 3.499016 2.518573 3.387119 3.005614 3.555533 21 C 3.004557 2.922683 3.844395 3.500468 3.067477 22 H 4.541206 3.491949 4.289268 3.867265 4.011212 23 H 3.866283 4.009235 4.922700 4.542848 3.222546 16 17 18 19 20 16 O 0.000000 17 C 1.420600 0.000000 18 H 2.075050 1.104529 0.000000 19 H 2.062522 1.093569 1.806979 0.000000 20 C 3.067657 3.694956 4.757155 3.742144 0.000000 21 C 3.554862 3.694385 4.756639 3.741491 1.411423 22 H 3.222974 3.831567 4.889240 3.609408 1.087079 23 H 4.010031 3.830451 4.888208 3.608075 2.167292 21 22 23 21 C 0.000000 22 H 2.167287 0.000000 23 H 1.087076 2.490682 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103325 -1.366444 0.286689 2 6 0 1.102298 1.366323 0.287210 3 6 0 -0.755831 -0.691730 -0.890002 4 1 0 -0.450544 -1.346274 -1.694858 5 6 0 -0.755690 0.691681 -0.889851 6 1 0 -0.450594 1.346200 -1.694815 7 1 0 0.963130 2.445237 0.238838 8 1 0 0.964813 -2.445423 0.237879 9 6 0 2.082796 0.779307 -0.706860 10 1 0 1.883557 1.172825 -1.712716 11 1 0 3.087672 1.140158 -0.447623 12 6 0 2.082751 -0.778341 -0.707775 13 1 0 1.882261 -1.170690 -1.713850 14 1 0 3.087937 -1.139566 -0.450264 15 8 0 -1.797193 1.143974 -0.083097 16 8 0 -1.797099 -1.144116 -0.083116 17 6 0 -2.587448 -0.000003 0.207500 18 1 0 -3.494619 0.000003 -0.422600 19 1 0 -2.855708 -0.000106 1.267656 20 6 0 0.813850 -0.706088 1.466593 21 6 0 0.813272 0.705335 1.466899 22 1 0 0.370823 -1.246075 2.299589 23 1 0 0.369670 1.244607 2.300048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534526 0.9990833 0.9274532 ********************************************************************** 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 -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73600 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24289 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20300 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56388 1.58416 Alpha virt. eigenvalues -- 1.62901 1.64403 1.67986 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01547 2.02325 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09884 2.11357 2.18123 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27964 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55040 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69190 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80347 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28836 4.36077 4.37993 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60327 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00000 0.00003 -0.00009 -0.00025 2 2S -0.00014 -0.00001 0.00008 -0.00039 -0.00093 3 2PX -0.00005 -0.00002 -0.00004 0.00006 0.00005 4 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 5 2PZ 0.00003 0.00001 0.00002 -0.00002 -0.00005 6 3S 0.00103 -0.00012 -0.00054 0.00141 0.00418 7 3PX 0.00012 0.00009 0.00018 -0.00077 -0.00117 8 3PY 0.00042 -0.00007 -0.00037 0.00027 0.00133 9 3PZ -0.00029 -0.00013 -0.00029 -0.00005 0.00027 10 4XX 0.00003 -0.00001 0.00004 -0.00002 -0.00012 11 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 13 4XY 0.00001 0.00001 0.00002 -0.00008 -0.00014 14 4XZ -0.00001 0.00001 0.00002 0.00008 0.00009 15 4YZ -0.00002 -0.00001 -0.00002 0.00000 -0.00001 16 2 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00025 17 2S 0.00002 -0.00013 0.00008 -0.00040 0.00093 18 2PX -0.00001 -0.00005 -0.00004 0.00006 -0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 -0.00013 20 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 21 3S -0.00033 0.00098 -0.00054 0.00145 -0.00417 22 3PX 0.00006 0.00014 0.00018 -0.00078 0.00116 23 3PY 0.00016 -0.00039 0.00038 -0.00028 0.00133 24 3PZ -0.00006 -0.00031 -0.00029 -0.00005 -0.00027 25 4XX -0.00001 0.00003 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 29 4XZ 0.00001 -0.00001 0.00002 0.00009 -0.00009 30 4YZ 0.00001 0.00002 0.00002 0.00000 -0.00001 31 3 C 1S 0.00001 -0.00001 -0.00012 0.69930 0.70509 32 2S 0.00028 0.00009 -0.00037 0.03446 0.03575 33 2PX -0.00026 0.00002 -0.00006 -0.00042 -0.00033 34 2PY -0.00015 -0.00004 -0.00013 -0.00028 0.00006 35 2PZ 0.00023 0.00000 0.00003 0.00052 0.00061 36 3S -0.00209 0.00001 0.00100 -0.00719 -0.01893 37 3PX 0.00106 -0.00038 -0.00084 -0.00005 -0.00002 38 3PY 0.00067 0.00009 0.00051 0.00057 -0.00447 39 3PZ -0.00098 0.00033 0.00071 -0.00059 -0.00249 40 4XX 0.00010 -0.00001 0.00012 -0.00636 -0.00614 41 4YY 0.00010 -0.00010 -0.00003 -0.00640 -0.00592 42 4ZZ 0.00005 -0.00004 -0.00006 -0.00632 -0.00610 43 4XY 0.00007 0.00003 -0.00004 0.00009 -0.00004 44 4XZ -0.00007 0.00001 -0.00017 -0.00020 -0.00020 45 4YZ -0.00007 -0.00004 -0.00001 0.00008 0.00001 46 4 H 1S 0.00008 0.00008 0.00006 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0.24614 10 4XX -0.01607 11 4YY 0.01166 12 4ZZ -0.00553 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60231 19 2PY 0.72573 20 2PZ 0.69712 21 3S 0.58683 22 3PX 0.33958 23 3PY 0.24548 24 3PZ 0.24624 25 4XX -0.01605 26 4YY 0.01165 27 4ZZ -0.00555 28 4XY 0.00345 29 4XZ 0.00784 30 4YZ 0.00693 31 3 C 1S 1.99220 32 2S 0.70369 33 2PX 0.60644 34 2PY 0.75458 35 2PZ 0.64391 36 3S 0.48904 37 3PX 0.27374 38 3PY 0.17606 39 3PZ 0.24778 40 4XX -0.00674 41 4YY 0.00492 42 4ZZ -0.00147 43 4XY 0.01211 44 4XZ 0.01183 45 4YZ 0.01347 46 4 H 1S 0.52886 47 2S 0.31107 48 5 C 1S 1.99220 49 2S 0.70367 50 2PX 0.60644 51 2PY 0.75456 52 2PZ 0.64392 53 3S 0.48911 54 3PX 0.27372 55 3PY 0.17608 56 3PZ 0.24781 57 4XX -0.00673 58 4YY 0.00492 59 4ZZ -0.00147 60 4XY 0.01211 61 4XZ 0.01183 62 4YZ 0.01347 63 6 H 1S 0.52886 64 2S 0.31108 65 7 H 1S 0.53316 66 2S 0.34210 67 8 H 1S 0.53316 68 2S 0.34212 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.70885 72 2PY 0.68426 73 2PZ 0.71025 74 3S 0.58576 75 3PX 0.31159 76 3PY 0.27244 77 3PZ 0.30475 78 4XX 0.00442 79 4YY -0.00230 80 4ZZ 0.00462 81 4XY 0.00713 82 4XZ 0.00536 83 4YZ 0.00752 84 10 H 1S 0.53341 85 2S 0.33923 86 11 H 1S 0.52925 87 2S 0.32171 88 12 C 1S 1.99218 89 2S 0.68146 90 2PX 0.70888 91 2PY 0.68425 92 2PZ 0.71023 93 3S 0.58576 94 3PX 0.31164 95 3PY 0.27240 96 3PZ 0.30476 97 4XX 0.00443 98 4YY -0.00230 99 4ZZ 0.00463 100 4XY 0.00714 101 4XZ 0.00535 102 4YZ 0.00751 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.52925 106 2S 0.32173 107 15 O 1S 1.99235 108 2S 0.89848 109 2PX 0.90461 110 2PY 0.96624 111 2PZ 1.04407 112 3S 1.01128 113 3PX 0.48629 114 3PY 0.56108 115 3PZ 0.60069 116 4XX 0.00299 117 4YY -0.00142 118 4ZZ -0.00756 119 4XY 0.00877 120 4XZ 0.00462 121 4YZ 0.00583 122 16 O 1S 1.99235 123 2S 0.89849 124 2PX 0.90462 125 2PY 0.96624 126 2PZ 1.04399 127 3S 1.01132 128 3PX 0.48635 129 3PY 0.56111 130 3PZ 0.60063 131 4XX 0.00298 132 4YY -0.00142 133 4ZZ -0.00756 134 4XY 0.00877 135 4XZ 0.00462 136 4YZ 0.00584 137 17 C 1S 1.99194 138 2S 0.71161 139 2PX 0.67632 140 2PY 0.53364 141 2PZ 0.77482 142 3S 0.44897 143 3PX 0.18880 144 3PY 0.10122 145 3PZ 0.28845 146 4XX 0.00762 147 4YY 0.00402 148 4ZZ 0.01050 149 4XY 0.02513 150 4XZ 0.01633 151 4YZ 0.01270 152 18 H 1S 0.54065 153 2S 0.33334 154 19 H 1S 0.54105 155 2S 0.30638 156 20 C 1S 1.99196 157 2S 0.70788 158 2PX 0.60694 159 2PY 0.74879 160 2PZ 0.72129 161 3S 0.49774 162 3PX 0.40281 163 3PY 0.20001 164 3PZ 0.21533 165 4XX -0.01975 166 4YY 0.00166 167 4ZZ 0.00312 168 4XY 0.00646 169 4XZ 0.00532 170 4YZ 0.01200 171 21 C 1S 1.99196 172 2S 0.70787 173 2PX 0.60700 174 2PY 0.74878 175 2PZ 0.72127 176 3S 0.49776 177 3PX 0.40281 178 3PY 0.20002 179 3PZ 0.21533 180 4XX -0.01974 181 4YY 0.00165 182 4ZZ 0.00312 183 4XY 0.00646 184 4XZ 0.00532 185 4YZ 0.01199 186 22 H 1S 0.53326 187 2S 0.34344 188 23 H 1S 0.53326 189 2S 0.34345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996676 -0.023077 0.108667 -0.025377 -0.005096 0.001567 2 C -0.023077 4.996845 -0.005103 0.001567 0.108735 -0.025401 3 C 0.108667 -0.005103 4.925787 0.363414 0.511366 -0.045543 4 H -0.025377 0.001567 0.363414 0.566936 -0.045558 -0.000242 5 C -0.005096 0.108735 0.511366 -0.045558 4.925885 0.363409 6 H 0.001567 -0.025401 -0.045543 -0.000242 0.363409 0.566974 7 H 0.000197 0.361728 0.000946 -0.000045 -0.008935 0.000005 8 H 0.361727 0.000197 -0.008919 0.000009 0.000943 -0.000045 9 C -0.035104 0.371204 -0.008682 0.000179 -0.016361 -0.002058 10 H 0.001634 -0.037694 0.000464 -0.000509 -0.005278 0.007902 11 H 0.002199 -0.034293 0.000388 0.000014 0.002107 -0.000275 12 C 0.371271 -0.035081 -0.016303 -0.002074 -0.008673 0.000176 13 H -0.037722 0.001624 -0.005298 0.007922 0.000464 -0.000512 14 H -0.034285 0.002212 0.002106 -0.000275 0.000389 0.000014 15 O -0.000061 -0.020466 -0.040899 0.002094 0.232646 -0.034869 16 O -0.020431 -0.000065 0.232655 -0.034864 -0.040896 0.002095 17 C 0.001061 0.001063 -0.062504 0.005512 -0.062525 0.005511 18 H -0.000104 -0.000105 0.005050 0.000721 0.005055 0.000722 19 H 0.000223 0.000223 0.005088 -0.000316 0.005085 -0.000316 20 C 0.567602 -0.040455 -0.014255 -0.000244 -0.027124 0.001154 21 C -0.040452 0.567483 -0.027161 0.001157 -0.014307 -0.000239 22 H -0.049076 0.005864 0.000047 -0.000105 0.000247 0.000012 23 H 0.005862 -0.049076 0.000247 0.000012 0.000045 -0.000105 7 8 9 10 11 12 1 C 0.000197 0.361727 -0.035104 0.001634 0.002199 0.371271 2 C 0.361728 0.000197 0.371204 -0.037694 -0.034293 -0.035081 3 C 0.000946 -0.008919 -0.008682 0.000464 0.000388 -0.016303 4 H -0.000045 0.000009 0.000179 -0.000509 0.000014 -0.002074 5 C -0.008935 0.000943 -0.016361 -0.005278 0.002107 -0.008673 6 H 0.000005 -0.000045 -0.002058 0.007902 -0.000275 0.000176 7 H 0.610151 -0.000003 -0.053185 -0.001216 -0.000539 0.005215 8 H -0.000003 0.610161 0.005215 -0.000165 -0.000109 -0.053195 9 C -0.053185 0.005215 5.075097 0.356924 0.368643 0.329150 10 H -0.001216 -0.000165 0.356924 0.625206 -0.043439 -0.028749 11 H -0.000539 -0.000109 0.368643 -0.043439 0.601461 -0.035155 12 C 0.005215 -0.053195 0.329150 -0.028749 -0.035155 5.075062 13 H -0.000165 -0.001206 -0.028742 -0.011487 0.004715 0.356900 14 H -0.000109 -0.000545 -0.035155 0.004708 -0.010680 0.368640 15 O 0.000696 -0.000014 0.000369 0.000142 -0.000024 0.000171 16 O -0.000014 0.000693 0.000172 -0.000004 -0.000001 0.000365 17 C -0.000074 -0.000073 0.000003 -0.000011 0.000000 0.000003 18 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 19 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 20 C 0.007059 -0.038389 -0.030106 0.000898 0.001832 -0.024797 21 C -0.038393 0.007058 -0.024794 0.003493 -0.005816 -0.030127 22 H -0.000146 -0.007912 -0.000117 0.000016 -0.000002 0.005622 23 H -0.007910 -0.000146 0.005621 -0.000185 -0.000064 -0.000116 13 14 15 16 17 18 1 C -0.037722 -0.034285 -0.000061 -0.020431 0.001061 -0.000104 2 C 0.001624 0.002212 -0.020466 -0.000065 0.001063 -0.000105 3 C -0.005298 0.002106 -0.040899 0.232655 -0.062504 0.005050 4 H 0.007922 -0.000275 0.002094 -0.034864 0.005512 0.000721 5 C 0.000464 0.000389 0.232646 -0.040896 -0.062525 0.005055 6 H -0.000512 0.000014 -0.034869 0.002095 0.005511 0.000722 7 H -0.000165 -0.000109 0.000696 -0.000014 -0.000074 0.000000 8 H -0.001206 -0.000545 -0.000014 0.000693 -0.000073 0.000000 9 C -0.028742 -0.035155 0.000369 0.000172 0.000003 0.000003 10 H -0.011487 0.004708 0.000142 -0.000004 -0.000011 0.000001 11 H 0.004715 -0.010680 -0.000024 -0.000001 0.000000 0.000000 12 C 0.356900 0.368640 0.000171 0.000365 0.000003 0.000003 13 H 0.625284 -0.043458 -0.000004 0.000142 -0.000011 0.000001 14 H -0.043458 0.601487 -0.000001 -0.000024 0.000000 0.000000 15 O -0.000004 -0.000001 8.198877 -0.046017 0.265705 -0.050483 16 O 0.000142 -0.000024 -0.046017 8.198860 0.265637 -0.050457 17 C -0.000011 0.000000 0.265705 0.265637 4.653399 0.344924 18 H 0.000001 0.000000 -0.050483 -0.050457 0.344924 0.685955 19 H -0.000001 0.000000 -0.034087 -0.034078 0.370048 -0.067647 20 C 0.003486 -0.005796 0.002488 0.001625 0.002091 0.000173 21 C 0.000900 0.001823 0.001624 0.002502 0.002096 0.000173 22 H -0.000185 -0.000064 -0.000013 0.000454 0.000109 0.000002 23 H 0.000016 -0.000002 0.000456 -0.000013 0.000109 0.000002 19 20 21 22 23 1 C 0.000223 0.567602 -0.040452 -0.049076 0.005862 2 C 0.000223 -0.040455 0.567483 0.005864 -0.049076 3 C 0.005088 -0.014255 -0.027161 0.000047 0.000247 4 H -0.000316 -0.000244 0.001157 -0.000105 0.000012 5 C 0.005085 -0.027124 -0.014307 0.000247 0.000045 6 H -0.000316 0.001154 -0.000239 0.000012 -0.000105 7 H 0.000003 0.007059 -0.038393 -0.000146 -0.007910 8 H 0.000003 -0.038389 0.007058 -0.007912 -0.000146 9 C -0.000003 -0.030106 -0.024794 -0.000117 0.005621 10 H -0.000001 0.000898 0.003493 0.000016 -0.000185 11 H 0.000000 0.001832 -0.005816 -0.000002 -0.000064 12 C -0.000003 -0.024797 -0.030127 0.005622 -0.000116 13 H -0.000001 0.003486 0.000900 -0.000185 0.000016 14 H 0.000000 -0.005796 0.001823 -0.000064 -0.000002 15 O -0.034087 0.002488 0.001624 -0.000013 0.000456 16 O -0.034078 0.001625 0.002502 0.000454 -0.000013 17 C 0.370048 0.002091 0.002096 0.000109 0.000109 18 H -0.067647 0.000173 0.000173 0.000002 0.000002 19 H 0.603078 -0.000027 -0.000026 0.000088 0.000088 20 C -0.000027 4.863608 0.513859 0.366952 -0.050066 21 C -0.000026 0.513859 4.863876 -0.050075 0.366958 22 H 0.000088 0.366952 -0.050075 0.612042 -0.007056 23 H 0.000088 -0.050066 0.366958 -0.007056 0.612026 Mulliken charges: 1 1 C -0.147899 2 C -0.147928 3 C 0.078443 4 H 0.160072 5 C 0.078377 6 H 0.160064 7 H 0.124735 8 H 0.124714 9 C -0.278276 10 H 0.127352 11 H 0.149037 12 C -0.278306 13 H 0.127339 14 H 0.149016 15 O -0.478331 16 O -0.478337 17 C 0.207925 18 H 0.126014 19 H 0.152577 20 C -0.101569 21 C -0.101612 22 H 0.123298 23 H 0.123298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023186 2 C -0.023194 3 C 0.238516 5 C 0.238441 9 C -0.001887 12 C -0.001952 15 O -0.478331 16 O -0.478337 17 C 0.486516 20 C 0.021728 21 C 0.021686 Electronic spatial extent (au): = 1485.1360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0002 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5574 YY= -66.3031 ZZ= -62.1441 XY= -0.0004 XZ= -2.8242 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3016 ZZ= 1.8574 XY= -0.0004 XZ= -2.8242 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7684 YYY= -0.0015 ZZZ= -0.9047 XYY= 4.0789 XXY= -0.0006 XXZ= 0.4500 XZZ= -11.0204 YZZ= -0.0021 YYZ= -2.8061 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8712 YYYY= -453.5162 ZZZZ= -374.8141 XXXY= 0.0032 XXXZ= -18.8540 YYYX= -0.0091 YYYZ= -0.0024 ZZZX= -10.3969 ZZZY= -0.0093 XXYY= -281.2163 XXZZ= -255.2212 YYZZ= -134.4988 XXYZ= 0.0047 YYXZ= -1.1865 ZZXY= -0.0002 N-N= 6.491504870594D+02 E-N=-2.463408736696D+03 KE= 4.958693126086D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168158 29.026288 2 O -19.168136 29.026330 3 O -10.286020 15.888299 4 O -10.237380 15.880867 5 O -10.236773 15.892191 6 O -10.185784 15.881677 7 O -10.185614 15.887765 8 O -10.184999 15.891244 9 O -10.184984 15.885177 10 O -10.169177 15.876566 11 O -10.168687 15.886136 12 O -1.102114 2.290469 13 O -1.006408 2.783781 14 O -0.830585 1.393773 15 O -0.761099 1.732920 16 O -0.735995 1.473518 17 O -0.729957 1.511901 18 O -0.641461 1.871422 19 O -0.607850 1.697131 20 O -0.606734 1.504759 21 O -0.585297 1.405910 22 O -0.528810 1.344190 23 O -0.500669 1.235647 24 O -0.494693 0.988546 25 O -0.470844 1.372476 26 O -0.453095 1.129694 27 O -0.451443 1.558031 28 O -0.439883 1.455843 29 O -0.408473 1.373785 30 O -0.397516 1.222887 31 O -0.388485 1.335152 32 O -0.379531 1.738097 33 O -0.362683 1.577361 34 O -0.351211 2.030321 35 O -0.345828 1.372142 36 O -0.328502 2.080122 37 O -0.322520 1.474642 38 O -0.317248 1.376130 39 O -0.274646 1.485756 40 O -0.196483 1.364499 41 O -0.190517 1.731209 42 V -0.004618 1.485962 43 V 0.015433 1.609495 44 V 0.081002 0.915246 45 V 0.109310 1.687703 46 V 0.112675 1.183762 47 V 0.119650 0.934083 48 V 0.130579 1.027792 49 V 0.133836 1.168505 50 V 0.145667 1.769739 51 V 0.154505 1.476198 52 V 0.169650 1.340490 53 V 0.171651 1.165989 54 V 0.175191 1.480746 55 V 0.180016 1.673930 56 V 0.197236 1.280024 57 V 0.202999 1.210210 58 V 0.212510 2.247488 59 V 0.242894 1.377499 60 V 0.243189 1.426207 61 V 0.247893 1.298376 62 V 0.305770 1.659872 63 V 0.317427 1.461595 64 V 0.328668 1.784335 65 V 0.375842 2.420612 66 V 0.435524 1.974843 67 V 0.470782 1.836080 68 V 0.482675 1.849524 69 V 0.487316 1.723742 70 V 0.505739 1.943607 71 V 0.530408 2.089118 72 V 0.534098 2.108789 73 V 0.546822 2.682768 74 V 0.570170 2.010591 75 V 0.573649 2.105099 76 V 0.582500 1.894933 77 V 0.582921 2.331225 78 V 0.605966 2.037531 79 V 0.626448 1.941503 80 V 0.646688 2.544750 81 V 0.651717 2.585779 82 V 0.680287 2.396502 83 V 0.691775 2.207461 84 V 0.725479 2.419979 85 V 0.738151 2.502916 86 V 0.747108 2.102223 87 V 0.763062 2.595436 88 V 0.804857 2.689956 89 V 0.813030 2.493382 90 V 0.824741 2.636216 91 V 0.835678 2.550353 92 V 0.847812 2.544000 93 V 0.849117 2.717306 94 V 0.859113 2.467534 95 V 0.866604 2.758916 96 V 0.882300 2.477132 97 V 0.888054 2.763403 98 V 0.891082 2.716547 99 V 0.897250 2.421037 100 V 0.904017 2.640426 101 V 0.919500 2.645914 102 V 0.950551 2.581711 103 V 0.962275 2.723220 104 V 0.973370 2.502624 105 V 0.985601 2.701845 106 V 1.011359 2.626796 107 V 1.053442 2.444049 108 V 1.076123 2.863377 109 V 1.120433 2.670315 110 V 1.129675 2.448782 111 V 1.140317 2.491373 112 V 1.148113 2.912297 113 V 1.199608 2.731086 114 V 1.203001 2.410588 115 V 1.251520 2.443031 116 V 1.289985 2.614865 117 V 1.314333 3.088069 118 V 1.329330 2.513789 119 V 1.399917 2.550914 120 V 1.415042 2.593810 121 V 1.441407 2.613821 122 V 1.462979 2.614754 123 V 1.486726 2.665690 124 V 1.533143 2.751293 125 V 1.563878 2.815565 126 V 1.584158 2.784687 127 V 1.629009 2.826489 128 V 1.644029 2.794670 129 V 1.679858 2.875085 130 V 1.732420 2.883872 131 V 1.746840 2.873343 132 V 1.759805 3.108745 133 V 1.792162 3.008144 134 V 1.858000 3.081169 135 V 1.870895 3.167661 136 V 1.893816 3.375202 137 V 1.898645 3.266016 138 V 1.944180 3.272841 139 V 1.961293 3.454008 140 V 1.963134 3.439964 141 V 1.988873 3.731270 142 V 2.013175 3.677562 143 V 2.015471 3.676401 144 V 2.023249 3.500509 145 V 2.059254 3.569058 146 V 2.077816 3.498400 147 V 2.098838 3.469765 148 V 2.113568 3.535444 149 V 2.181232 3.674446 150 V 2.183724 3.631556 151 V 2.237847 3.551370 152 V 2.261896 3.625864 153 V 2.278230 3.580945 154 V 2.279639 3.534011 155 V 2.316294 3.724528 156 V 2.318611 3.591507 157 V 2.372404 3.754128 158 V 2.414593 3.847189 159 V 2.448599 3.809426 160 V 2.459897 3.794884 161 V 2.464065 3.874415 162 V 2.482329 3.840168 163 V 2.510904 4.035303 164 V 2.550405 3.953417 165 V 2.590780 4.382846 166 V 2.633650 4.414788 167 V 2.648754 4.252941 168 V 2.674134 4.230548 169 V 2.691901 4.389532 170 V 2.701513 4.314850 171 V 2.754761 4.306807 172 V 2.767598 4.287614 173 V 2.803466 4.638546 174 V 2.888676 4.501840 175 V 2.896752 4.660090 176 V 2.943393 4.756893 177 V 3.132757 4.935403 178 V 3.137581 4.878544 179 V 4.011888 10.923916 180 V 4.124323 10.773935 181 V 4.127740 10.127486 182 V 4.223126 10.317910 183 V 4.288362 10.231826 184 V 4.360772 10.435675 185 V 4.379926 10.329848 186 V 4.448630 10.394594 187 V 4.509005 10.502703 188 V 4.603274 10.567528 189 V 4.870966 11.529709 Total kinetic energy from orbitals= 4.958693126086D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RB3LYP|6-31G(d)|C9H12O2|VHP115|12-D ec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-0.6757332677,0.2112795618,0.0667574658|C,-0.6749656529,-2.5214880 826,0.0674500629|C,1.1491212873,-0.4637086835,-1.1623077289|H,0.821122 845,0.1908094307,-1.9581997659|C,1.1488464917,-1.8471190834,-1.1620504 596|H,0.8209033051,-2.5016646542,-1.957959366|H,-0.5373389144,-3.60041 9297,0.0152173407|H,-0.5385578476,1.2902400754,0.0139461559|C,-1.68329 2339,-1.9344415446,-0.8983622555|H,-1.5127941721,-2.3280521085,-1.9094 506994|H,-2.6804218798,-2.2951715036,-0.6106111462|C,-1.6831175772,-0. 3767944938,-0.8993927359|H,-1.511296155,0.0154636233,-1.9107939243|H,- 2.6805332419,-0.0154482244,-0.6134113906|O,2.2128368505,-2.2994617495, -0.3852246667|O,2.2129715968,-0.0113722659,-0.3854089615|C,3.011155743 1,-1.155545535,-0.1173145968|H,3.9000299179,-1.1556887399,-0.772972701 8|H,3.3094720004,-1.1553944826,0.9347788957|C,-0.3528688667,-0.4490227 105,1.2379958248|C,-0.3524236092,-1.8604453449,1.2383889611|H,0.113734 2344,0.0909782089,2.0580082135|H,0.1146504116,-2.3997037963,2.05861847 88||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=3.783e-009 |RMSF=8.920e-006|Dipole=-0.0623651,-0.0000864,-0.4248839|Quadrupole=0. 4505104,-1.7111772,1.2606669,-0.0003852,2.1261924,0.0003342|PG=C01 [X( C9H12O2)]||@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 41 minutes 28.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 16:54:03 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_631Gd_TSopt_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6757332677,0.2112795618,0.0667574658 C,0,-0.6749656529,-2.5214880826,0.0674500629 C,0,1.1491212873,-0.4637086835,-1.1623077289 H,0,0.821122845,0.1908094307,-1.9581997659 C,0,1.1488464917,-1.8471190834,-1.1620504596 H,0,0.8209033051,-2.5016646542,-1.957959366 H,0,-0.5373389144,-3.600419297,0.0152173407 H,0,-0.5385578476,1.2902400754,0.0139461559 C,0,-1.683292339,-1.9344415446,-0.8983622555 H,0,-1.5127941721,-2.3280521085,-1.9094506994 H,0,-2.6804218798,-2.2951715036,-0.6106111462 C,0,-1.6831175772,-0.3767944938,-0.8993927359 H,0,-1.511296155,0.0154636233,-1.9107939243 H,0,-2.6805332419,-0.0154482244,-0.6134113906 O,0,2.2128368505,-2.2994617495,-0.3852246667 O,0,2.2129715968,-0.0113722659,-0.3854089615 C,0,3.0111557431,-1.155545535,-0.1173145968 H,0,3.9000299179,-1.1556887399,-0.7729727018 H,0,3.3094720004,-1.1553944826,0.9347788957 C,0,-0.3528688667,-0.4490227105,1.2379958248 C,0,-0.3524236092,-1.8604453449,1.2383889611 H,0,0.1137342344,0.0909782089,2.0580082135 H,0,0.1146504116,-2.3997037963,2.0586184788 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3014 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0889 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5146 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.3006 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(2,21) 1.3828 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3834 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.3928 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.3929 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5576 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4204 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4206 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.1045 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0936 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.0871 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0871 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 99.487 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 94.1775 calculate D2E/DX2 analytically ! ! A3 A(3,1,20) 97.3054 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 115.9482 calculate D2E/DX2 analytically ! ! A5 A(8,1,20) 119.0006 calculate D2E/DX2 analytically ! ! A6 A(12,1,20) 120.6766 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 99.4745 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 94.2073 calculate D2E/DX2 analytically ! ! A9 A(5,2,21) 97.3255 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 115.9493 calculate D2E/DX2 analytically ! ! A11 A(7,2,21) 118.9993 calculate D2E/DX2 analytically ! ! A12 A(9,2,21) 120.661 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 88.5693 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 107.0401 calculate D2E/DX2 analytically ! ! A15 A(1,3,16) 102.2697 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 127.2525 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 116.4637 calculate D2E/DX2 analytically ! ! A18 A(5,3,16) 108.9541 calculate D2E/DX2 analytically ! ! A19 A(2,5,3) 107.0607 calculate D2E/DX2 analytically ! ! A20 A(2,5,6) 88.5964 calculate D2E/DX2 analytically ! ! A21 A(2,5,15) 102.2582 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 127.2428 calculate D2E/DX2 analytically ! ! A23 A(3,5,15) 108.9476 calculate D2E/DX2 analytically ! ! A24 A(6,5,15) 116.4588 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 110.1675 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 108.0542 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 112.8256 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.3264 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 110.9621 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 109.1834 calculate D2E/DX2 analytically ! ! A31 A(1,12,9) 112.8248 calculate D2E/DX2 analytically ! ! A32 A(1,12,13) 110.1624 calculate D2E/DX2 analytically ! ! A33 A(1,12,14) 108.0626 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 110.9632 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 109.1841 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 105.322 calculate D2E/DX2 analytically ! ! A37 A(5,15,17) 105.8413 calculate D2E/DX2 analytically ! ! A38 A(3,16,17) 105.8341 calculate D2E/DX2 analytically ! ! A39 A(15,17,16) 107.2924 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 109.8906 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 109.5655 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 109.8916 calculate D2E/DX2 analytically ! ! A43 A(16,17,19) 109.5556 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 110.5831 calculate D2E/DX2 analytically ! ! A45 A(1,20,21) 118.5439 calculate D2E/DX2 analytically ! ! A46 A(1,20,22) 120.129 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 119.7621 calculate D2E/DX2 analytically ! ! A48 A(2,21,20) 118.5379 calculate D2E/DX2 analytically ! ! A49 A(2,21,23) 120.1329 calculate D2E/DX2 analytically ! ! A50 A(20,21,23) 119.7627 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -53.023 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 178.2459 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,16) 63.7693 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) 64.1715 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) -64.5595 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,16) -179.0362 calculate D2E/DX2 analytically ! ! D7 D(20,1,3,4) -174.1534 calculate D2E/DX2 analytically ! ! D8 D(20,1,3,5) 57.1156 calculate D2E/DX2 analytically ! ! D9 D(20,1,3,16) -57.3611 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 69.554 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -55.0596 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -169.6315 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,9) 172.2239 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 47.6102 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,14) -66.9616 calculate D2E/DX2 analytically ! ! D16 D(20,1,12,9) -31.4904 calculate D2E/DX2 analytically ! ! D17 D(20,1,12,13) -156.1041 calculate D2E/DX2 analytically ! ! D18 D(20,1,12,14) 89.324 calculate D2E/DX2 analytically ! ! D19 D(3,1,20,21) -66.0171 calculate D2E/DX2 analytically ! ! D20 D(3,1,20,22) 99.6882 calculate D2E/DX2 analytically ! ! D21 D(8,1,20,21) -171.15 calculate D2E/DX2 analytically ! ! D22 D(8,1,20,22) -5.4447 calculate D2E/DX2 analytically ! ! D23 D(12,1,20,21) 33.2735 calculate D2E/DX2 analytically ! ! D24 D(12,1,20,22) -161.0212 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) -178.2088 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) 53.056 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,15) -63.7366 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,3) 64.5909 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,6) -64.1443 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,15) 179.0631 calculate D2E/DX2 analytically ! ! D31 D(21,2,5,3) -57.0774 calculate D2E/DX2 analytically ! ! D32 D(21,2,5,6) 174.1874 calculate D2E/DX2 analytically ! ! D33 D(21,2,5,15) 57.3948 calculate D2E/DX2 analytically ! ! D34 D(5,2,9,10) 55.1245 calculate D2E/DX2 analytically ! ! D35 D(5,2,9,11) 169.6995 calculate D2E/DX2 analytically ! ! D36 D(5,2,9,12) -69.4921 calculate D2E/DX2 analytically ! ! D37 D(7,2,9,10) -47.5468 calculate D2E/DX2 analytically ! ! D38 D(7,2,9,11) 67.0283 calculate D2E/DX2 analytically ! ! D39 D(7,2,9,12) -172.1634 calculate D2E/DX2 analytically ! ! D40 D(21,2,9,10) 156.2081 calculate D2E/DX2 analytically ! ! D41 D(21,2,9,11) -89.2169 calculate D2E/DX2 analytically ! ! D42 D(21,2,9,12) 31.5914 calculate D2E/DX2 analytically ! ! D43 D(5,2,21,20) 66.0331 calculate D2E/DX2 analytically ! ! D44 D(5,2,21,23) -99.6657 calculate D2E/DX2 analytically ! ! D45 D(7,2,21,20) 171.1631 calculate D2E/DX2 analytically ! ! D46 D(7,2,21,23) 5.4643 calculate D2E/DX2 analytically ! ! D47 D(9,2,21,20) -33.3016 calculate D2E/DX2 analytically ! ! D48 D(9,2,21,23) 160.9995 calculate D2E/DX2 analytically ! ! D49 D(1,3,5,2) -0.0231 calculate D2E/DX2 analytically ! ! D50 D(1,3,5,6) 101.5792 calculate D2E/DX2 analytically ! ! D51 D(1,3,5,15) -109.9103 calculate D2E/DX2 analytically ! ! D52 D(4,3,5,2) -101.5763 calculate D2E/DX2 analytically ! ! D53 D(4,3,5,6) 0.026 calculate D2E/DX2 analytically ! ! D54 D(4,3,5,15) 148.5365 calculate D2E/DX2 analytically ! ! D55 D(16,3,5,2) 109.8705 calculate D2E/DX2 analytically ! ! D56 D(16,3,5,6) -148.5272 calculate D2E/DX2 analytically ! ! D57 D(16,3,5,15) -0.0167 calculate D2E/DX2 analytically ! ! D58 D(1,3,16,17) 123.8014 calculate D2E/DX2 analytically ! ! D59 D(4,3,16,17) -141.6263 calculate D2E/DX2 analytically ! ! D60 D(5,3,16,17) 10.7364 calculate D2E/DX2 analytically ! ! D61 D(2,5,15,17) -123.792 calculate D2E/DX2 analytically ! ! D62 D(3,5,15,17) -10.7117 calculate D2E/DX2 analytically ! ! D63 D(6,5,15,17) 141.6119 calculate D2E/DX2 analytically ! ! D64 D(2,9,12,1) -0.0636 calculate D2E/DX2 analytically ! ! D65 D(2,9,12,13) 124.1113 calculate D2E/DX2 analytically ! ! D66 D(2,9,12,14) -120.2363 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,1) -124.2448 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) -0.07 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 115.5825 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,1) 120.0985 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,13) -115.7266 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,14) -0.0742 calculate D2E/DX2 analytically ! ! D73 D(5,15,17,16) 17.2669 calculate D2E/DX2 analytically ! ! D74 D(5,15,17,18) -102.1784 calculate D2E/DX2 analytically ! ! D75 D(5,15,17,19) 136.1285 calculate D2E/DX2 analytically ! ! D76 D(3,16,17,15) -17.2761 calculate D2E/DX2 analytically ! ! D77 D(3,16,17,18) 102.1686 calculate D2E/DX2 analytically ! ! D78 D(3,16,17,19) -136.1441 calculate D2E/DX2 analytically ! ! D79 D(1,20,21,2) -0.0034 calculate D2E/DX2 analytically ! ! D80 D(1,20,21,23) 165.7497 calculate D2E/DX2 analytically ! ! D81 D(22,20,21,2) -165.7625 calculate D2E/DX2 analytically ! ! D82 D(22,20,21,23) -0.0094 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675733 0.211280 0.066757 2 6 0 -0.674966 -2.521488 0.067450 3 6 0 1.149121 -0.463709 -1.162308 4 1 0 0.821123 0.190809 -1.958200 5 6 0 1.148846 -1.847119 -1.162050 6 1 0 0.820903 -2.501665 -1.957959 7 1 0 -0.537339 -3.600419 0.015217 8 1 0 -0.538558 1.290240 0.013946 9 6 0 -1.683292 -1.934442 -0.898362 10 1 0 -1.512794 -2.328052 -1.909451 11 1 0 -2.680422 -2.295172 -0.610611 12 6 0 -1.683118 -0.376794 -0.899393 13 1 0 -1.511296 0.015464 -1.910794 14 1 0 -2.680533 -0.015448 -0.613411 15 8 0 2.212837 -2.299462 -0.385225 16 8 0 2.212972 -0.011372 -0.385409 17 6 0 3.011156 -1.155546 -0.117315 18 1 0 3.900030 -1.155689 -0.772973 19 1 0 3.309472 -1.155394 0.934779 20 6 0 -0.352869 -0.449023 1.237996 21 6 0 -0.352424 -1.860445 1.238389 22 1 0 0.113734 0.090978 2.058008 23 1 0 0.114650 -2.399704 2.058618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732768 0.000000 3 C 2.301370 3.012317 0.000000 4 H 2.518223 3.701094 1.081398 0.000000 5 C 3.012651 2.300595 1.383410 2.212331 0.000000 6 H 3.701279 2.517995 2.212251 2.692474 1.081410 7 H 3.814559 1.088927 3.750955 4.484775 2.702451 8 H 1.088927 3.814543 2.703363 2.635686 3.751443 9 C 2.559443 1.514642 3.202388 3.451383 2.845728 10 H 3.324797 2.155809 3.334635 3.434270 2.806107 11 H 3.280229 2.129047 4.280657 4.500768 3.894629 12 C 1.514629 2.559466 2.845743 2.777493 3.201697 13 H 2.155741 3.324007 2.804935 2.339481 3.332595 14 H 2.129145 3.281175 3.894673 3.756673 4.280207 15 O 3.853822 2.931487 2.259500 3.257694 1.392892 16 O 2.932344 3.853044 1.392824 2.109927 2.259535 17 C 3.936400 3.935407 2.244509 3.161926 2.244536 18 H 4.848851 4.847917 2.863200 3.563354 2.863297 19 H 4.301525 4.300490 3.089226 4.046415 3.089252 20 C 1.382765 2.401882 2.831545 3.464579 3.157538 21 C 2.401935 1.382790 3.157349 3.975303 2.831272 22 H 2.145416 3.377773 3.427848 4.079251 3.898263 23 H 3.377788 2.145478 3.897765 4.831634 3.427480 6 7 8 9 10 6 H 0.000000 7 H 2.635434 0.000000 8 H 4.484985 4.890660 0.000000 9 C 2.777676 2.218855 3.541369 0.000000 10 H 2.340649 2.504951 4.211963 1.098316 0.000000 11 H 3.757295 2.586143 4.222894 1.098724 1.746831 12 C 3.450472 3.541338 2.218831 1.557647 2.203777 13 H 3.431809 4.211024 2.505174 2.203799 2.343517 14 H 4.499904 4.223798 2.585819 2.181335 2.896803 15 O 2.109943 3.068601 4.540426 3.946691 4.025470 16 O 3.257656 4.539380 3.069950 4.375179 4.644463 17 C 3.161837 4.311240 4.312721 4.822298 5.005262 18 H 3.563266 5.127201 5.128632 5.638765 5.653732 19 H 4.046400 4.649913 4.651494 5.375409 5.720054 20 C 3.975577 3.385339 2.134904 2.922417 3.844814 21 C 3.464751 2.134913 3.385369 2.518411 3.387331 22 H 4.832171 4.268876 2.458028 4.008959 4.923214 23 H 4.079471 2.458108 4.268847 3.491819 4.289439 11 12 13 14 15 11 H 0.000000 12 C 2.181326 0.000000 13 H 2.897648 1.098327 0.000000 14 H 2.279725 1.098724 1.746789 0.000000 15 O 4.898449 4.374869 4.642780 5.404985 0.000000 16 O 5.404790 3.946799 4.024635 4.898815 2.288089 17 C 5.825474 4.822271 5.004039 5.825913 1.420434 18 H 6.680354 5.638634 5.652317 6.680525 2.074894 19 H 6.290163 5.375533 5.719091 6.290988 2.062500 20 C 3.499016 2.518573 3.387119 3.005614 3.555533 21 C 3.004557 2.922683 3.844395 3.500468 3.067477 22 H 4.541206 3.491949 4.289268 3.867265 4.011212 23 H 3.866283 4.009235 4.922700 4.542848 3.222546 16 17 18 19 20 16 O 0.000000 17 C 1.420600 0.000000 18 H 2.075050 1.104529 0.000000 19 H 2.062522 1.093569 1.806979 0.000000 20 C 3.067657 3.694956 4.757155 3.742144 0.000000 21 C 3.554862 3.694385 4.756639 3.741491 1.411423 22 H 3.222974 3.831567 4.889240 3.609408 1.087079 23 H 4.010031 3.830451 4.888208 3.608075 2.167292 21 22 23 21 C 0.000000 22 H 2.167287 0.000000 23 H 1.087076 2.490682 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103325 -1.366444 0.286689 2 6 0 1.102298 1.366323 0.287210 3 6 0 -0.755831 -0.691730 -0.890002 4 1 0 -0.450544 -1.346274 -1.694858 5 6 0 -0.755690 0.691681 -0.889851 6 1 0 -0.450594 1.346200 -1.694815 7 1 0 0.963130 2.445237 0.238838 8 1 0 0.964813 -2.445423 0.237879 9 6 0 2.082796 0.779307 -0.706860 10 1 0 1.883557 1.172825 -1.712716 11 1 0 3.087672 1.140158 -0.447623 12 6 0 2.082751 -0.778341 -0.707775 13 1 0 1.882261 -1.170690 -1.713850 14 1 0 3.087937 -1.139566 -0.450264 15 8 0 -1.797193 1.143974 -0.083097 16 8 0 -1.797099 -1.144116 -0.083116 17 6 0 -2.587448 -0.000003 0.207500 18 1 0 -3.494619 0.000003 -0.422600 19 1 0 -2.855708 -0.000106 1.267656 20 6 0 0.813850 -0.706088 1.466593 21 6 0 0.813272 0.705335 1.466899 22 1 0 0.370823 -1.246075 2.299589 23 1 0 0.369670 1.244607 2.300048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534526 0.9990833 0.9274532 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.084982602922 -2.582205626952 0.541764385024 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.084982602922 -2.582205626952 0.541764385024 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.084982602922 -2.582205626952 0.541764385024 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.084982602922 -2.582205626952 0.541764385024 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.083041289165 2.581976716783 0.542747960415 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.083041289165 2.581976716783 0.542747960415 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.083041289165 2.581976716783 0.542747960415 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.083041289165 2.581976716783 0.542747960415 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.428313396753 -1.307179869723 -1.681860475774 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.428313396753 -1.307179869723 -1.681860475774 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.428313396753 -1.307179869723 -1.681860475774 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.428313396753 -1.307179869723 -1.681860475774 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.851405349529 -2.544088607961 -3.202818194149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.851405349529 -2.544088607961 -3.202818194149 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -1.428048058585 1.307086983135 -1.681574553969 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 -1.428048058585 1.307086983135 -1.681574553969 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 -1.428048058585 1.307086983135 -1.681574553969 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -1.428048058585 1.307086983135 -1.681574553969 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.851498487635 2.543950068195 -3.202736484146 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.851498487635 2.543950068195 -3.202736484146 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.820052532164 4.620827848680 0.451338027517 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.820052532164 4.620827848680 0.451338027517 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.823232628479 -4.621178849022 0.449526252658 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.823232628479 -4.621178849022 0.449526252658 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.935913255155 1.472676036217 -1.335772578862 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.935913255155 1.472676036217 -1.335772578862 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.935913255155 1.472676036217 -1.335772578862 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.935913255155 1.472676036217 -1.335772578862 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.559406897359 2.216318964871 -3.236564309528 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.559406897359 2.216318964871 -3.236564309528 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.834854563247 2.154585949171 -0.845885555312 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.834854563247 2.154585949171 -0.845885555312 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.935829001788 -1.470850455440 -1.337501110324 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.935829001788 -1.470850455440 -1.337501110324 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.935829001788 -1.470850455440 -1.337501110324 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.935829001788 -1.470850455440 -1.337501110324 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.556958249367 -2.212284393117 -3.238707203932 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.556958249367 -2.212284393117 -3.238707203932 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.835355288097 -2.153467042973 -0.850875781930 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.835355288097 -2.153467042973 -0.850875781930 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 -3.396202210943 2.161797349174 -0.157031135747 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 42 SP 3 bf 108 - 111 -3.396202210943 2.161797349174 -0.157031135747 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 43 SP 1 bf 112 - 115 -3.396202210943 2.161797349174 -0.157031135747 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 -3.396202210943 2.161797349174 -0.157031135747 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.396024098658 -2.162065160008 -0.157065582141 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 46 SP 3 bf 123 - 126 -3.396024098658 -2.162065160008 -0.157065582141 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 47 SP 1 bf 127 - 130 -3.396024098658 -2.162065160008 -0.157065582141 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.396024098658 -2.162065160008 -0.157065582141 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.889568788644 -0.000004961144 0.392119051696 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.889568788644 -0.000004961144 0.392119051696 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.889568788644 -0.000004961144 0.392119051696 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.889568788644 -0.000004961144 0.392119051696 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.603871950099 0.000005809177 -0.798599120569 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.603871950099 0.000005809177 -0.798599120569 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -5.396505868171 -0.000200312339 2.395523004875 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -5.396505868171 -0.000200312339 2.395523004875 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 1.537953669365 -1.334313127231 2.771459837584 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 1.537953669365 -1.334313127231 2.771459837584 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 1.537953669365 -1.334313127231 2.771459837584 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 1.537953669365 -1.334313127231 2.771459837584 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 1.536860742719 1.332889059226 2.772037372204 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 1.536860742719 1.332889059226 2.772037372204 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 1.536860742719 1.332889059226 2.772037372204 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 1.536860742719 1.332889059226 2.772037372204 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.700754808427 -2.354741113004 4.345592658106 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.700754808427 -2.354741113004 4.345592658106 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.698575262310 2.351965635766 4.346461121550 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.698575262310 2.351965635766 4.346461121550 0.1612777588D+00 0.1000000000D+01 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 649.1504870594 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\E2_endo_631Gd_TSopt_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586522 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0093 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= 1.28D+02 6.57D+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= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.78D-13 1.05D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.27D-16 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73600 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24289 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20300 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56388 1.58416 Alpha virt. eigenvalues -- 1.62901 1.64403 1.67986 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01547 2.02325 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09884 2.11357 2.18123 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27964 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55040 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69190 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80347 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28836 4.36077 4.37993 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60327 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00000 0.00003 -0.00009 -0.00025 2 2S -0.00014 -0.00001 0.00008 -0.00039 -0.00093 3 2PX -0.00005 -0.00001 -0.00004 0.00006 0.00005 4 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 5 2PZ 0.00003 0.00001 0.00002 -0.00002 -0.00005 6 3S 0.00103 -0.00012 -0.00054 0.00141 0.00418 7 3PX 0.00012 0.00009 0.00018 -0.00077 -0.00117 8 3PY 0.00042 -0.00007 -0.00037 0.00027 0.00133 9 3PZ -0.00029 -0.00013 -0.00029 -0.00005 0.00027 10 4XX 0.00003 -0.00001 0.00004 -0.00002 -0.00012 11 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 13 4XY 0.00001 0.00001 0.00002 -0.00008 -0.00014 14 4XZ -0.00001 0.00001 0.00002 0.00008 0.00009 15 4YZ -0.00002 -0.00001 -0.00002 0.00000 -0.00001 16 2 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00025 17 2S 0.00002 -0.00013 0.00008 -0.00040 0.00093 18 2PX -0.00001 -0.00005 -0.00004 0.00006 -0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 -0.00013 20 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 21 3S -0.00033 0.00098 -0.00054 0.00145 -0.00417 22 3PX 0.00006 0.00014 0.00018 -0.00078 0.00116 23 3PY 0.00016 -0.00039 0.00038 -0.00028 0.00133 24 3PZ -0.00006 -0.00031 -0.00029 -0.00005 -0.00027 25 4XX -0.00001 0.00003 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 29 4XZ 0.00001 -0.00001 0.00002 0.00009 -0.00009 30 4YZ 0.00001 0.00002 0.00002 0.00000 -0.00001 31 3 C 1S 0.00001 -0.00001 -0.00012 0.69922 0.70517 32 2S 0.00028 0.00009 -0.00037 0.03446 0.03576 33 2PX -0.00026 0.00002 -0.00006 -0.00042 -0.00033 34 2PY -0.00015 -0.00004 -0.00013 -0.00028 0.00006 35 2PZ 0.00023 0.00000 0.00003 0.00052 0.00061 36 3S -0.00209 0.00001 0.00100 -0.00719 -0.01893 37 3PX 0.00106 -0.00038 -0.00084 -0.00005 -0.00002 38 3PY 0.00067 0.00009 0.00051 0.00057 -0.00447 39 3PZ -0.00098 0.00033 0.00071 -0.00059 -0.00249 40 4XX 0.00010 -0.00001 0.00012 -0.00636 -0.00614 41 4YY 0.00010 -0.00010 -0.00003 -0.00640 -0.00592 42 4ZZ 0.00005 -0.00004 -0.00006 -0.00632 -0.00610 43 4XY 0.00007 0.00003 -0.00004 0.00009 -0.00004 44 4XZ -0.00007 0.00001 -0.00017 -0.00020 -0.00020 45 4YZ -0.00007 -0.00004 -0.00001 0.00008 0.00001 46 4 H 1S 0.00008 0.00008 0.00006 -0.00027 -0.00008 47 2S -0.00001 0.00010 0.00031 0.00162 0.00089 48 5 C 1S -0.00001 0.00000 -0.00012 0.70483 -0.69957 49 2S 0.00003 0.00029 -0.00037 0.03474 -0.03548 50 2PX 0.00008 -0.00025 -0.00006 -0.00042 0.00032 51 2PY 0.00001 0.00015 0.00013 0.00028 0.00007 52 2PZ -0.00005 0.00022 0.00003 0.00052 -0.00061 53 3S 0.00044 -0.00205 0.00100 -0.00735 0.01888 54 3PX -0.00059 0.00096 -0.00084 -0.00004 0.00001 55 3PY 0.00005 -0.00068 -0.00051 -0.00053 -0.00447 56 3PZ 0.00052 -0.00090 0.00071 -0.00061 0.00249 57 4XX -0.00003 0.00010 0.00012 -0.00641 0.00608 58 4YY -0.00012 0.00008 -0.00003 -0.00645 0.00587 59 4ZZ -0.00005 0.00004 -0.00006 -0.00637 0.00605 60 4XY -0.00002 -0.00007 0.00004 -0.00009 -0.00004 61 4XZ 0.00002 -0.00007 -0.00017 -0.00020 0.00020 62 4YZ 0.00002 0.00007 0.00001 -0.00008 0.00001 63 6 H 1S 0.00006 0.00010 0.00006 -0.00027 0.00008 64 2S 0.00010 0.00001 0.00031 0.00163 -0.00088 65 7 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 66 2S -0.00002 0.00006 -0.00012 -0.00010 0.00006 67 8 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 68 2S 0.00007 -0.00001 -0.00012 -0.00011 -0.00006 69 9 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 70 2S -0.00004 0.00013 -0.00005 -0.00009 0.00007 71 2PX 0.00002 0.00000 0.00004 0.00013 -0.00014 72 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 73 2PZ 0.00000 -0.00002 0.00000 0.00005 0.00002 74 3S 0.00034 -0.00090 0.00003 0.00020 0.00052 75 3PX -0.00021 0.00042 -0.00022 -0.00031 0.00031 76 3PY -0.00016 0.00004 -0.00017 0.00004 -0.00019 77 3PZ 0.00003 -0.00017 0.00006 -0.00029 0.00052 78 4XX -0.00001 0.00001 -0.00002 -0.00005 0.00006 79 4YY 0.00000 0.00003 -0.00003 -0.00005 0.00004 80 4ZZ 0.00000 0.00002 -0.00002 -0.00003 0.00003 81 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 82 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 83 4YZ 0.00000 0.00000 -0.00002 0.00002 -0.00005 84 10 H 1S -0.00003 0.00006 -0.00002 -0.00003 0.00004 85 2S 0.00001 -0.00002 0.00007 -0.00037 0.00027 86 11 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 87 2S 0.00006 -0.00008 0.00011 0.00032 -0.00036 88 12 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00005 89 2S 0.00013 -0.00001 -0.00005 -0.00009 -0.00007 90 2PX -0.00001 0.00001 0.00004 0.00013 0.00014 91 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 92 2PZ -0.00002 0.00000 0.00000 0.00005 -0.00002 93 3S -0.00095 0.00015 0.00003 0.00022 -0.00052 94 3PX 0.00046 -0.00012 -0.00022 -0.00031 -0.00031 95 3PY -0.00008 0.00015 0.00017 -0.00003 -0.00019 96 3PZ -0.00017 -0.00001 0.00006 -0.00028 -0.00052 97 4XX 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 98 4YY 0.00003 0.00001 -0.00003 -0.00005 -0.00005 99 4ZZ 0.00002 0.00000 -0.00002 -0.00003 -0.00003 100 4XY -0.00001 -0.00001 0.00000 0.00003 -0.00001 101 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 102 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 103 13 H 1S 0.00007 -0.00001 -0.00002 -0.00003 -0.00004 104 2S -0.00003 0.00001 0.00007 -0.00036 -0.00027 105 14 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 106 2S -0.00009 0.00005 0.00011 0.00031 0.00036 107 15 O 1S -0.10262 0.98739 -0.00006 -0.00003 0.00013 108 2S -0.00259 0.02562 0.00005 0.00011 0.00031 109 2PX -0.00003 0.00012 0.00010 -0.00010 0.00007 110 2PY 0.00011 -0.00087 0.00000 -0.00004 -0.00003 111 2PZ 0.00003 -0.00031 -0.00005 0.00003 -0.00003 112 3S -0.00162 0.01306 0.00094 -0.00007 -0.00324 113 3PX -0.00009 0.00030 -0.00058 0.00043 -0.00052 114 3PY -0.00005 -0.00039 0.00045 0.00072 0.00023 115 3PZ 0.00011 -0.00019 0.00039 0.00015 0.00001 116 4XX 0.00085 -0.00818 -0.00014 -0.00015 0.00034 117 4YY 0.00082 -0.00825 -0.00049 -0.00001 0.00036 118 4ZZ 0.00090 -0.00815 0.00005 -0.00005 0.00033 119 4XY 0.00001 -0.00003 -0.00025 0.00004 -0.00016 120 4XZ 0.00001 0.00003 0.00017 0.00031 -0.00037 121 4YZ 0.00000 -0.00001 0.00004 -0.00014 0.00014 122 16 O 1S 0.98739 0.10264 -0.00006 -0.00003 -0.00013 123 2S 0.02560 0.00274 0.00005 0.00011 -0.00031 124 2PX 0.00013 0.00000 0.00010 -0.00010 -0.00007 125 2PY 0.00087 0.00007 0.00000 0.00004 -0.00003 126 2PZ -0.00031 -0.00003 -0.00005 0.00003 0.00003 127 3S 0.01311 0.00110 0.00094 -0.00010 0.00324 128 3PX 0.00031 -0.00003 -0.00058 0.00043 0.00052 129 3PY 0.00037 0.00013 -0.00045 -0.00072 0.00023 130 3PZ -0.00021 0.00006 0.00039 0.00015 -0.00001 131 4XX -0.00818 -0.00085 -0.00014 -0.00014 -0.00034 132 4YY -0.00824 -0.00089 -0.00049 -0.00001 -0.00036 133 4ZZ -0.00816 -0.00080 0.00005 -0.00005 -0.00033 134 4XY 0.00003 0.00000 0.00025 -0.00004 -0.00016 135 4XZ 0.00003 0.00001 0.00017 0.00030 0.00037 136 4YZ 0.00001 0.00000 -0.00004 0.00014 0.00014 137 17 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 138 2S 0.00023 0.00028 0.04865 -0.00053 0.00000 139 2PX 0.00017 0.00021 0.00093 0.00014 0.00000 140 2PY -0.00034 0.00028 0.00000 0.00000 0.00006 141 2PZ -0.00004 -0.00005 -0.00040 -0.00001 0.00000 142 3S -0.00174 -0.00215 -0.01346 0.00269 0.00001 143 3PX -0.00051 -0.00063 -0.00021 0.00125 0.00000 144 3PY 0.00092 -0.00075 0.00000 0.00000 0.00003 145 3PZ 0.00007 0.00009 0.00041 -0.00115 -0.00001 146 4XX 0.00009 0.00011 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-0.005103 0.001567 0.108735 -0.025401 3 C 0.108667 -0.005103 4.925787 0.363414 0.511366 -0.045543 4 H -0.025377 0.001567 0.363414 0.566936 -0.045558 -0.000242 5 C -0.005096 0.108735 0.511366 -0.045558 4.925886 0.363409 6 H 0.001567 -0.025401 -0.045543 -0.000242 0.363409 0.566974 7 H 0.000197 0.361728 0.000946 -0.000045 -0.008935 0.000005 8 H 0.361727 0.000197 -0.008919 0.000009 0.000943 -0.000045 9 C -0.035104 0.371204 -0.008682 0.000179 -0.016361 -0.002058 10 H 0.001634 -0.037694 0.000464 -0.000509 -0.005278 0.007902 11 H 0.002199 -0.034293 0.000388 0.000014 0.002107 -0.000275 12 C 0.371270 -0.035081 -0.016303 -0.002074 -0.008673 0.000176 13 H -0.037722 0.001624 -0.005298 0.007922 0.000464 -0.000512 14 H -0.034285 0.002212 0.002106 -0.000275 0.000389 0.000014 15 O -0.000061 -0.020466 -0.040899 0.002094 0.232646 -0.034869 16 O -0.020431 -0.000065 0.232655 -0.034864 -0.040896 0.002095 17 C 0.001061 0.001063 -0.062504 0.005512 -0.062526 0.005511 18 H -0.000104 -0.000105 0.005050 0.000721 0.005055 0.000722 19 H 0.000223 0.000223 0.005088 -0.000316 0.005085 -0.000316 20 C 0.567602 -0.040455 -0.014255 -0.000244 -0.027124 0.001154 21 C -0.040452 0.567483 -0.027161 0.001157 -0.014307 -0.000239 22 H -0.049076 0.005864 0.000047 -0.000105 0.000247 0.000012 23 H 0.005862 -0.049076 0.000247 0.000012 0.000045 -0.000105 7 8 9 10 11 12 1 C 0.000197 0.361727 -0.035104 0.001634 0.002199 0.371270 2 C 0.361728 0.000197 0.371204 -0.037694 -0.034293 -0.035081 3 C 0.000946 -0.008919 -0.008682 0.000464 0.000388 -0.016303 4 H -0.000045 0.000009 0.000179 -0.000509 0.000014 -0.002074 5 C -0.008935 0.000943 -0.016361 -0.005278 0.002107 -0.008673 6 H 0.000005 -0.000045 -0.002058 0.007902 -0.000275 0.000176 7 H 0.610151 -0.000003 -0.053185 -0.001216 -0.000539 0.005215 8 H -0.000003 0.610161 0.005215 -0.000165 -0.000109 -0.053195 9 C -0.053185 0.005215 5.075098 0.356924 0.368643 0.329150 10 H -0.001216 -0.000165 0.356924 0.625206 -0.043439 -0.028749 11 H -0.000539 -0.000109 0.368643 -0.043439 0.601461 -0.035155 12 C 0.005215 -0.053195 0.329150 -0.028749 -0.035155 5.075062 13 H -0.000165 -0.001206 -0.028742 -0.011487 0.004715 0.356900 14 H -0.000109 -0.000545 -0.035155 0.004708 -0.010680 0.368640 15 O 0.000696 -0.000014 0.000369 0.000142 -0.000024 0.000171 16 O -0.000014 0.000693 0.000172 -0.000004 -0.000001 0.000365 17 C -0.000074 -0.000073 0.000003 -0.000011 0.000000 0.000003 18 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 19 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 20 C 0.007059 -0.038389 -0.030106 0.000898 0.001832 -0.024797 21 C -0.038393 0.007058 -0.024794 0.003493 -0.005816 -0.030127 22 H -0.000146 -0.007912 -0.000117 0.000016 -0.000002 0.005622 23 H -0.007910 -0.000146 0.005621 -0.000185 -0.000064 -0.000116 13 14 15 16 17 18 1 C -0.037722 -0.034285 -0.000061 -0.020431 0.001061 -0.000104 2 C 0.001624 0.002212 -0.020466 -0.000065 0.001063 -0.000105 3 C -0.005298 0.002106 -0.040899 0.232655 -0.062504 0.005050 4 H 0.007922 -0.000275 0.002094 -0.034864 0.005512 0.000721 5 C 0.000464 0.000389 0.232646 -0.040896 -0.062526 0.005055 6 H -0.000512 0.000014 -0.034869 0.002095 0.005511 0.000722 7 H -0.000165 -0.000109 0.000696 -0.000014 -0.000074 0.000000 8 H -0.001206 -0.000545 -0.000014 0.000693 -0.000073 0.000000 9 C -0.028742 -0.035155 0.000369 0.000172 0.000003 0.000003 10 H -0.011487 0.004708 0.000142 -0.000004 -0.000011 0.000001 11 H 0.004715 -0.010680 -0.000024 -0.000001 0.000000 0.000000 12 C 0.356900 0.368640 0.000171 0.000365 0.000003 0.000003 13 H 0.625284 -0.043458 -0.000004 0.000142 -0.000011 0.000001 14 H -0.043458 0.601487 -0.000001 -0.000024 0.000000 0.000000 15 O -0.000004 -0.000001 8.198876 -0.046017 0.265705 -0.050483 16 O 0.000142 -0.000024 -0.046017 8.198859 0.265637 -0.050457 17 C -0.000011 0.000000 0.265705 0.265637 4.653400 0.344924 18 H 0.000001 0.000000 -0.050483 -0.050457 0.344924 0.685955 19 H -0.000001 0.000000 -0.034087 -0.034078 0.370048 -0.067647 20 C 0.003486 -0.005796 0.002488 0.001625 0.002091 0.000173 21 C 0.000900 0.001823 0.001624 0.002502 0.002096 0.000173 22 H -0.000185 -0.000064 -0.000013 0.000454 0.000109 0.000002 23 H 0.000016 -0.000002 0.000456 -0.000013 0.000109 0.000002 19 20 21 22 23 1 C 0.000223 0.567602 -0.040452 -0.049076 0.005862 2 C 0.000223 -0.040455 0.567483 0.005864 -0.049076 3 C 0.005088 -0.014255 -0.027161 0.000047 0.000247 4 H -0.000316 -0.000244 0.001157 -0.000105 0.000012 5 C 0.005085 -0.027124 -0.014307 0.000247 0.000045 6 H -0.000316 0.001154 -0.000239 0.000012 -0.000105 7 H 0.000003 0.007059 -0.038393 -0.000146 -0.007910 8 H 0.000003 -0.038389 0.007058 -0.007912 -0.000146 9 C -0.000003 -0.030106 -0.024794 -0.000117 0.005621 10 H -0.000001 0.000898 0.003493 0.000016 -0.000185 11 H 0.000000 0.001832 -0.005816 -0.000002 -0.000064 12 C -0.000003 -0.024797 -0.030127 0.005622 -0.000116 13 H -0.000001 0.003486 0.000900 -0.000185 0.000016 14 H 0.000000 -0.005796 0.001823 -0.000064 -0.000002 15 O -0.034087 0.002488 0.001624 -0.000013 0.000456 16 O -0.034078 0.001625 0.002502 0.000454 -0.000013 17 C 0.370048 0.002091 0.002096 0.000109 0.000109 18 H -0.067647 0.000173 0.000173 0.000002 0.000002 19 H 0.603078 -0.000027 -0.000026 0.000088 0.000088 20 C -0.000027 4.863607 0.513859 0.366952 -0.050066 21 C -0.000026 0.513859 4.863876 -0.050075 0.366958 22 H 0.000088 0.366952 -0.050075 0.612042 -0.007056 23 H 0.000088 -0.050066 0.366958 -0.007056 0.612026 Mulliken charges: 1 1 C -0.147899 2 C -0.147929 3 C 0.078444 4 H 0.160072 5 C 0.078376 6 H 0.160064 7 H 0.124735 8 H 0.124714 9 C -0.278276 10 H 0.127352 11 H 0.149037 12 C -0.278307 13 H 0.127339 14 H 0.149016 15 O -0.478331 16 O -0.478337 17 C 0.207925 18 H 0.126014 19 H 0.152577 20 C -0.101569 21 C -0.101612 22 H 0.123298 23 H 0.123298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023186 2 C -0.023194 3 C 0.238516 5 C 0.238440 9 C -0.001887 12 C -0.001952 15 O -0.478331 16 O -0.478337 17 C 0.486515 20 C 0.021729 21 C 0.021687 APT charges: 1 1 C 0.096248 2 C 0.096492 3 C 0.311614 4 H 0.010247 5 C 0.311495 6 H 0.010292 7 H -0.023336 8 H -0.023365 9 C 0.094272 10 H -0.045904 11 H -0.051921 12 C 0.094299 13 H -0.045920 14 H -0.051913 15 O -0.647135 16 O -0.647137 17 C 0.812950 18 H -0.128399 19 H -0.052746 20 C -0.067849 21 C -0.068256 22 H 0.007980 23 H 0.007991 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072883 2 C 0.073156 3 C 0.321861 5 C 0.321787 9 C -0.003553 12 C -0.003534 15 O -0.647135 16 O -0.647137 17 C 0.631805 20 C -0.059868 21 C -0.060265 Electronic spatial extent (au): = 1485.1360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0002 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5574 YY= -66.3031 ZZ= -62.1441 XY= -0.0005 XZ= -2.8242 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3016 ZZ= 1.8574 XY= -0.0005 XZ= -2.8242 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7684 YYY= -0.0015 ZZZ= -0.9046 XYY= 4.0789 XXY= -0.0006 XXZ= 0.4500 XZZ= -11.0204 YZZ= -0.0021 YYZ= -2.8061 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8712 YYYY= -453.5162 ZZZZ= -374.8141 XXXY= 0.0032 XXXZ= -18.8540 YYYX= -0.0091 YYYZ= -0.0024 ZZZX= -10.3969 ZZZY= -0.0093 XXYY= -281.2163 XXZZ= -255.2212 YYZZ= -134.4988 XXYZ= 0.0047 YYXZ= -1.1865 ZZXY= -0.0002 N-N= 6.491504870594D+02 E-N=-2.463408734033D+03 KE= 4.958693107870D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168158 29.026288 2 O -19.168136 29.026330 3 O -10.286020 15.888299 4 O -10.237380 15.880867 5 O -10.236773 15.892191 6 O -10.185784 15.881677 7 O -10.185614 15.887765 8 O -10.184999 15.891242 9 O -10.184984 15.885179 10 O -10.169177 15.876566 11 O -10.168687 15.886136 12 O -1.102114 2.290469 13 O -1.006408 2.783781 14 O -0.830585 1.393773 15 O -0.761099 1.732920 16 O -0.735995 1.473518 17 O -0.729957 1.511901 18 O -0.641461 1.871422 19 O -0.607850 1.697126 20 O -0.606734 1.504764 21 O -0.585297 1.405910 22 O -0.528810 1.344190 23 O -0.500669 1.235647 24 O -0.494693 0.988547 25 O -0.470844 1.372476 26 O -0.453095 1.129692 27 O -0.451443 1.558031 28 O -0.439883 1.455844 29 O -0.408474 1.373785 30 O -0.397516 1.222887 31 O -0.388485 1.335151 32 O -0.379531 1.738099 33 O -0.362683 1.577354 34 O -0.351211 2.030325 35 O -0.345828 1.372142 36 O -0.328502 2.080121 37 O -0.322520 1.474645 38 O -0.317249 1.376130 39 O -0.274646 1.485756 40 O -0.196483 1.364499 41 O -0.190517 1.731210 42 V -0.004618 1.485962 43 V 0.015433 1.609495 44 V 0.081002 0.915246 45 V 0.109310 1.687702 46 V 0.112675 1.183762 47 V 0.119650 0.934083 48 V 0.130579 1.027792 49 V 0.133836 1.168506 50 V 0.145667 1.769739 51 V 0.154505 1.476198 52 V 0.169650 1.340491 53 V 0.171651 1.165989 54 V 0.175191 1.480745 55 V 0.180016 1.673931 56 V 0.197236 1.280024 57 V 0.202999 1.210210 58 V 0.212510 2.247488 59 V 0.242894 1.377499 60 V 0.243189 1.426207 61 V 0.247893 1.298376 62 V 0.305770 1.659872 63 V 0.317427 1.461595 64 V 0.328668 1.784335 65 V 0.375842 2.420612 66 V 0.435524 1.974843 67 V 0.470782 1.836080 68 V 0.482675 1.849524 69 V 0.487316 1.723742 70 V 0.505739 1.943607 71 V 0.530408 2.089117 72 V 0.534098 2.108790 73 V 0.546822 2.682768 74 V 0.570170 2.010590 75 V 0.573649 2.105099 76 V 0.582500 1.894933 77 V 0.582921 2.331226 78 V 0.605966 2.037531 79 V 0.626448 1.941503 80 V 0.646688 2.544750 81 V 0.651717 2.585779 82 V 0.680287 2.396502 83 V 0.691775 2.207462 84 V 0.725479 2.419979 85 V 0.738151 2.502916 86 V 0.747108 2.102223 87 V 0.763062 2.595436 88 V 0.804857 2.689956 89 V 0.813030 2.493383 90 V 0.824741 2.636216 91 V 0.835678 2.550353 92 V 0.847812 2.544001 93 V 0.849117 2.717306 94 V 0.859113 2.467534 95 V 0.866604 2.758916 96 V 0.882300 2.477132 97 V 0.888054 2.763403 98 V 0.891082 2.716547 99 V 0.897250 2.421037 100 V 0.904017 2.640426 101 V 0.919500 2.645915 102 V 0.950551 2.581711 103 V 0.962275 2.723220 104 V 0.973370 2.502624 105 V 0.985601 2.701844 106 V 1.011359 2.626796 107 V 1.053442 2.444049 108 V 1.076123 2.863377 109 V 1.120433 2.670315 110 V 1.129675 2.448782 111 V 1.140317 2.491373 112 V 1.148113 2.912297 113 V 1.199608 2.731086 114 V 1.203001 2.410588 115 V 1.251520 2.443031 116 V 1.289985 2.614865 117 V 1.314333 3.088069 118 V 1.329330 2.513789 119 V 1.399917 2.550914 120 V 1.415042 2.593810 121 V 1.441407 2.613821 122 V 1.462979 2.614754 123 V 1.486726 2.665690 124 V 1.533143 2.751293 125 V 1.563878 2.815565 126 V 1.584158 2.784687 127 V 1.629009 2.826489 128 V 1.644029 2.794670 129 V 1.679858 2.875085 130 V 1.732420 2.883872 131 V 1.746840 2.873343 132 V 1.759804 3.108745 133 V 1.792162 3.008144 134 V 1.858000 3.081169 135 V 1.870895 3.167661 136 V 1.893816 3.375202 137 V 1.898645 3.266016 138 V 1.944180 3.272841 139 V 1.961293 3.454007 140 V 1.963134 3.439964 141 V 1.988873 3.731270 142 V 2.013175 3.677562 143 V 2.015471 3.676402 144 V 2.023249 3.500509 145 V 2.059254 3.569058 146 V 2.077816 3.498400 147 V 2.098838 3.469765 148 V 2.113568 3.535444 149 V 2.181232 3.674446 150 V 2.183724 3.631556 151 V 2.237847 3.551370 152 V 2.261895 3.625864 153 V 2.278230 3.580945 154 V 2.279639 3.534011 155 V 2.316294 3.724528 156 V 2.318611 3.591507 157 V 2.372404 3.754128 158 V 2.414593 3.847189 159 V 2.448599 3.809426 160 V 2.459897 3.794883 161 V 2.464065 3.874415 162 V 2.482329 3.840169 163 V 2.510904 4.035303 164 V 2.550405 3.953417 165 V 2.590780 4.382846 166 V 2.633650 4.414788 167 V 2.648754 4.252940 168 V 2.674134 4.230548 169 V 2.691901 4.389532 170 V 2.701513 4.314850 171 V 2.754761 4.306807 172 V 2.767598 4.287614 173 V 2.803466 4.638546 174 V 2.888676 4.501840 175 V 2.896752 4.660090 176 V 2.943393 4.756893 177 V 3.132758 4.935403 178 V 3.137581 4.878544 179 V 4.011888 10.923916 180 V 4.124323 10.773935 181 V 4.127740 10.127487 182 V 4.223126 10.317910 183 V 4.288362 10.231826 184 V 4.360772 10.435675 185 V 4.379926 10.329848 186 V 4.448630 10.394594 187 V 4.509005 10.502703 188 V 4.603274 10.567527 189 V 4.870966 11.529709 Total kinetic energy from orbitals= 4.958693107870D+02 Exact polarizability: 113.356 -0.005 96.186 1.770 0.002 95.220 Approx polarizability: 162.478 -0.009 175.998 16.892 0.016 166.126 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 --- -520.9886 -6.4582 -4.7637 -4.5652 0.0004 0.0006 Low frequencies --- 0.0009 65.8746 111.1147 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1839376 6.7631065 5.4543538 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 -- -520.9886 65.8644 111.1140 Red. masses -- 7.0572 3.4201 2.2872 Frc consts -- 1.1286 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2874 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 2 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 3 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 4 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 5 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 6 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 7 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 8 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 9 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 10 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 11 1 0.06 -0.02 -0.15 -0.01 0.00 0.33 0.01 0.00 0.08 12 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 13 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 14 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 15 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 16 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 17 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 18 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 19 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 20 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 21 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 22 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 23 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 4 5 6 A A A Frequencies -- 131.8253 162.6110 167.6444 Red. masses -- 4.4012 2.6034 4.6581 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0366 1.0837 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 0.12 0.03 0.02 0.06 -0.03 0.00 -0.08 2 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 -0.03 0.00 -0.08 3 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 -0.03 0.00 -0.05 4 1 0.00 0.04 -0.03 0.00 -0.04 -0.01 -0.13 -0.02 -0.07 5 6 0.07 0.05 0.07 0.04 -0.04 0.03 -0.03 0.00 -0.05 6 1 0.00 0.04 0.03 -0.01 -0.04 0.01 -0.13 0.02 -0.07 7 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 -0.03 0.00 -0.10 8 1 0.32 -0.11 0.16 0.05 0.02 0.13 -0.03 0.00 -0.10 9 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 0.08 0.00 0.03 10 1 -0.22 -0.16 -0.11 0.41 0.13 0.09 0.18 0.00 0.01 11 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 0.05 0.00 0.14 12 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 0.08 0.00 0.03 13 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 0.18 0.00 0.01 14 1 0.20 0.18 0.12 -0.09 -0.18 -0.39 0.05 0.00 0.14 15 8 0.06 0.05 0.10 0.09 -0.05 0.12 0.14 -0.02 0.20 16 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 0.14 0.02 0.20 17 6 0.00 0.08 0.00 0.00 -0.01 0.00 0.06 0.00 -0.01 18 1 0.00 0.17 0.00 0.00 0.11 0.00 0.23 0.00 -0.26 19 1 0.00 0.00 0.00 0.00 -0.09 0.00 -0.20 0.00 -0.08 20 6 0.08 -0.04 0.04 0.03 0.09 0.03 -0.22 0.00 -0.13 21 6 -0.08 -0.04 -0.04 -0.04 0.09 -0.03 -0.22 0.00 -0.13 22 1 0.13 -0.04 0.07 0.09 0.10 0.07 -0.37 0.00 -0.21 23 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 -0.37 0.00 -0.21 7 8 9 A A A Frequencies -- 232.5674 264.5754 391.1568 Red. masses -- 4.1736 4.1078 3.2720 Frc consts -- 0.1330 0.1694 0.2950 IR Inten -- 0.0751 0.7799 3.5610 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 2 6 -0.07 -0.06 -0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 3 6 0.08 0.18 -0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 4 1 0.15 0.25 -0.05 -0.13 0.03 0.02 0.16 0.03 0.17 5 6 -0.08 0.18 0.03 -0.08 0.01 0.07 0.11 0.00 0.17 6 1 -0.15 0.25 0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 7 1 -0.01 -0.05 -0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 8 1 0.01 -0.05 0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 9 6 0.05 -0.12 0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 10 1 0.28 -0.05 0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 11 1 0.02 -0.21 0.29 0.18 0.01 0.28 0.05 0.02 -0.30 12 6 -0.05 -0.12 -0.06 0.24 0.00 0.07 0.01 0.01 -0.10 13 1 -0.28 -0.05 -0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 14 1 -0.02 -0.21 -0.29 0.18 -0.01 0.29 0.05 -0.02 -0.30 15 8 -0.20 0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 16 8 0.20 0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 17 6 0.00 -0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 18 1 0.00 -0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 19 1 0.00 -0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 20 6 0.05 0.01 0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 21 6 -0.04 0.01 -0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 22 1 0.08 0.02 0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 23 1 -0.08 0.02 -0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 10 11 12 A A A Frequencies -- 527.5262 549.2915 582.5829 Red. masses -- 3.2830 5.4808 3.8357 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0245 0.0081 1.1344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.05 -0.08 -0.06 0.16 0.07 -0.03 0.04 2 6 0.09 0.02 0.05 0.08 -0.06 -0.16 -0.07 -0.03 -0.04 3 6 0.12 0.01 0.10 -0.01 0.02 -0.02 0.20 0.01 0.22 4 1 0.05 0.05 0.03 -0.01 0.04 -0.03 0.36 -0.05 0.34 5 6 -0.12 0.01 -0.10 0.01 0.02 0.02 -0.20 0.01 -0.22 6 1 -0.05 0.05 -0.03 0.01 0.04 0.03 -0.36 -0.05 -0.34 7 1 -0.04 0.00 -0.02 -0.09 -0.07 0.09 -0.04 -0.03 0.02 8 1 0.04 0.00 0.02 0.09 -0.07 -0.09 0.04 -0.03 -0.02 9 6 0.01 -0.02 -0.01 0.16 0.21 -0.14 -0.03 0.01 0.00 10 1 -0.13 -0.05 0.01 0.25 0.16 -0.18 0.10 0.03 -0.01 11 1 0.07 -0.03 -0.20 0.17 0.13 -0.06 -0.07 0.02 0.16 12 6 -0.01 -0.02 0.01 -0.16 0.21 0.14 0.03 0.01 0.00 13 1 0.13 -0.05 -0.01 -0.25 0.16 0.18 -0.10 0.03 0.01 14 1 -0.07 -0.03 0.20 -0.17 0.13 0.06 0.06 0.02 -0.16 15 8 0.03 0.01 0.05 -0.02 0.01 0.00 0.04 0.01 0.09 16 8 -0.03 0.01 -0.05 0.02 0.01 0.01 -0.04 0.01 -0.09 17 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 18 1 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 19 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 20 6 0.23 -0.03 0.08 -0.07 -0.18 0.20 -0.12 -0.03 -0.03 21 6 -0.23 -0.03 -0.08 0.07 -0.18 -0.20 0.12 -0.03 0.02 22 1 0.52 -0.08 0.21 -0.04 -0.02 0.32 -0.28 0.00 -0.09 23 1 -0.52 -0.08 -0.21 0.04 -0.02 -0.31 0.28 -0.01 0.09 13 14 15 A A A Frequencies -- 597.3834 701.0045 744.6273 Red. masses -- 5.4917 1.1697 6.5794 Frc consts -- 1.1547 0.3387 2.1494 IR Inten -- 2.4047 19.8469 1.5315 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.32 0.01 -0.01 0.04 -0.01 0.00 0.01 0.00 2 6 0.02 -0.32 0.01 -0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 -0.06 -0.02 -0.08 -0.01 0.02 0.02 -0.11 -0.03 0.07 4 1 -0.20 -0.01 -0.15 0.25 -0.06 0.20 0.01 0.27 -0.13 5 6 -0.06 0.02 -0.08 -0.01 -0.02 0.02 -0.11 0.03 0.07 6 1 -0.20 0.01 -0.15 0.25 0.06 0.20 0.01 -0.27 -0.12 7 1 0.08 -0.31 -0.01 -0.40 -0.10 -0.21 0.17 0.02 0.07 8 1 0.08 0.31 -0.01 -0.40 0.10 -0.21 0.17 -0.02 0.07 9 6 0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 10 1 -0.08 0.04 -0.05 0.00 0.02 0.00 0.06 0.02 -0.01 11 1 0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 12 6 0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 13 1 -0.08 -0.04 -0.05 0.00 -0.02 0.00 0.06 -0.02 -0.01 14 1 0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 0.02 0.06 15 8 0.00 -0.01 0.01 0.00 0.03 0.00 -0.01 0.39 -0.01 16 8 0.00 0.01 0.01 0.00 -0.03 0.00 -0.01 -0.39 -0.01 17 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.20 0.00 -0.07 18 1 0.00 0.00 -0.01 0.03 0.00 -0.02 0.38 0.00 -0.27 19 1 -0.02 0.00 0.00 0.01 0.00 -0.01 0.08 0.00 -0.12 20 6 -0.08 0.03 0.22 0.05 -0.01 0.01 -0.03 0.00 -0.01 21 6 -0.07 -0.03 0.22 0.05 0.01 0.01 -0.03 0.00 -0.01 22 1 -0.04 -0.22 0.08 -0.37 0.04 -0.18 0.20 -0.05 0.09 23 1 -0.04 0.22 0.08 -0.37 -0.04 -0.18 0.20 0.05 0.09 16 17 18 A A A Frequencies -- 781.2110 817.5947 818.3910 Red. masses -- 1.1467 1.6042 1.5526 Frc consts -- 0.4123 0.6318 0.6127 IR Inten -- 15.4320 0.8946 26.6661 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 2 6 0.01 0.04 0.01 0.03 -0.06 0.02 0.01 0.00 0.01 3 6 0.01 -0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 4 1 -0.38 0.18 -0.34 -0.01 -0.02 -0.05 0.40 -0.20 0.48 5 6 0.01 0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 6 1 -0.38 -0.18 -0.33 0.01 -0.02 0.05 -0.40 -0.20 -0.48 7 1 -0.12 0.02 -0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 8 1 -0.12 -0.02 -0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 9 6 0.02 0.02 0.03 0.06 0.02 0.00 0.04 0.00 -0.01 10 1 -0.19 -0.10 0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 11 1 0.05 0.10 -0.20 0.10 0.02 -0.15 0.07 -0.02 -0.11 12 6 0.02 -0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 13 1 -0.19 0.10 0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 14 1 0.05 -0.10 -0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 15 8 0.00 0.01 0.00 -0.03 0.04 0.02 -0.01 -0.03 0.01 16 8 0.00 -0.01 0.00 0.03 0.04 -0.02 0.01 -0.03 -0.01 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 19 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 20 6 0.04 0.00 0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 21 6 0.04 0.00 0.02 0.07 0.04 0.08 -0.01 0.00 0.03 22 1 -0.27 0.08 -0.09 0.28 -0.01 0.07 0.14 -0.05 0.00 23 1 -0.27 -0.08 -0.09 -0.28 -0.01 -0.07 -0.14 -0.05 0.00 19 20 21 A A A Frequencies -- 837.6096 849.3936 866.8352 Red. masses -- 1.9909 1.6200 3.8460 Frc consts -- 0.8230 0.6886 1.7027 IR Inten -- 0.6368 1.7931 11.9695 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.05 0.06 0.06 -0.01 0.01 -0.03 0.00 2 6 0.01 -0.07 -0.05 0.06 -0.06 -0.01 -0.01 -0.03 0.00 3 6 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.20 0.09 4 1 0.10 -0.06 0.09 -0.17 0.10 -0.15 -0.31 0.38 -0.16 5 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.20 -0.09 6 1 0.10 0.06 0.09 -0.17 -0.10 -0.16 0.31 0.38 0.16 7 1 0.17 -0.06 -0.12 0.23 -0.04 0.00 -0.21 -0.06 -0.11 8 1 0.17 0.06 -0.12 0.23 0.04 0.00 0.21 -0.06 0.11 9 6 -0.02 -0.12 0.13 -0.11 -0.08 0.02 0.01 0.00 0.01 10 1 -0.34 -0.41 0.08 0.18 0.16 0.06 -0.02 0.00 0.01 11 1 -0.04 0.18 -0.22 -0.09 -0.31 0.29 0.02 0.01 -0.04 12 6 -0.02 0.12 0.13 -0.11 0.08 0.02 -0.01 0.00 -0.01 13 1 -0.34 0.41 0.08 0.18 -0.16 0.06 0.02 0.00 -0.01 14 1 -0.04 -0.18 -0.22 -0.09 0.31 0.29 -0.02 0.01 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 18 1 0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.03 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 20 6 0.02 0.01 -0.06 0.04 0.01 -0.01 -0.04 0.01 -0.03 21 6 0.02 -0.01 -0.06 0.04 -0.01 -0.01 0.04 0.01 0.03 22 1 0.09 -0.02 -0.05 -0.26 -0.01 -0.18 0.14 -0.01 0.05 23 1 0.09 0.02 -0.04 -0.26 0.01 -0.19 -0.14 -0.01 -0.05 22 23 24 A A A Frequencies -- 925.8526 961.4609 961.7353 Red. masses -- 2.1421 1.2956 1.7600 Frc consts -- 1.0819 0.7056 0.9591 IR Inten -- 0.6560 0.1795 0.7979 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 -0.03 -0.08 0.01 -0.01 -0.02 -0.10 0.00 2 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.01 -0.10 0.00 3 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.01 4 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 -0.03 0.00 0.02 5 6 -0.02 -0.01 0.00 -0.01 0.03 -0.03 0.00 0.01 -0.02 6 1 0.05 0.03 0.06 0.08 0.16 0.12 0.04 0.01 0.00 7 1 -0.26 0.11 0.08 0.40 0.09 0.36 -0.02 -0.11 -0.09 8 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.07 -0.11 0.13 9 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 0.07 0.04 -0.01 10 1 0.22 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.02 11 1 0.16 -0.21 -0.12 -0.03 0.15 0.00 0.08 0.08 -0.11 12 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 -0.07 0.04 0.01 13 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 14 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.07 0.11 15 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 17 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 18 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 19 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 20 6 0.02 -0.04 -0.05 0.05 0.02 0.01 0.13 0.04 -0.03 21 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 -0.12 0.04 0.03 22 1 -0.10 -0.23 -0.24 -0.29 0.09 -0.12 -0.55 0.13 -0.33 23 1 0.10 -0.23 0.24 -0.33 -0.10 -0.15 0.51 0.12 0.31 25 26 27 A A A Frequencies -- 972.1360 1008.1401 1016.8969 Red. masses -- 3.5433 1.7772 5.8222 Frc consts -- 1.9729 1.0642 3.5473 IR Inten -- 62.0193 6.3581 2.3040 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.06 0.08 -0.02 0.03 0.02 0.02 2 6 0.00 0.04 0.01 0.06 0.08 0.02 0.03 -0.02 0.02 3 6 -0.05 0.00 0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 4 1 -0.38 -0.25 0.15 0.12 -0.01 0.07 0.22 -0.12 -0.13 5 6 0.05 0.00 -0.08 0.02 0.02 0.02 0.21 0.04 -0.18 6 1 0.38 -0.25 -0.15 -0.12 -0.01 -0.07 0.23 0.12 -0.13 7 1 -0.07 0.03 0.00 -0.51 -0.01 -0.25 -0.12 -0.05 0.04 8 1 0.07 0.03 0.00 0.51 -0.01 0.25 -0.12 0.05 0.04 9 6 -0.03 -0.02 0.01 -0.06 -0.03 0.06 -0.02 0.03 0.01 10 1 0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 0.09 0.05 11 1 -0.02 -0.03 0.02 -0.05 -0.05 0.05 0.01 -0.04 -0.02 12 6 0.03 -0.02 -0.01 0.06 -0.03 -0.06 -0.02 -0.03 0.01 13 1 -0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 -0.09 0.05 14 1 0.02 -0.03 -0.02 0.05 -0.05 -0.05 0.01 0.04 -0.02 15 8 0.06 0.17 0.02 -0.01 -0.02 0.00 0.00 0.18 0.07 16 8 -0.06 0.17 -0.02 0.01 -0.02 0.00 0.00 -0.18 0.07 17 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 0.14 18 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 0.20 19 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 0.16 20 6 -0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 0.04 -0.03 21 6 0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 -0.04 -0.03 22 1 -0.01 -0.02 0.02 -0.33 0.04 -0.01 0.08 0.05 0.02 23 1 0.01 -0.02 -0.02 0.33 0.04 0.01 0.08 -0.05 0.02 28 29 30 A A A Frequencies -- 1024.9625 1051.8572 1072.3381 Red. masses -- 2.8534 2.0157 1.8902 Frc consts -- 1.7662 1.3140 1.2807 IR Inten -- 4.6115 5.3939 82.5771 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 2 6 0.04 -0.13 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 3 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 4 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 5 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 6 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 7 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.14 0.02 0.06 8 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 9 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 10 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 11 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 12 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 13 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 14 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 15 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 16 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 17 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 18 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 19 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 20 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 21 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 22 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 23 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 31 32 33 A A A Frequencies -- 1080.2274 1111.3868 1163.9659 Red. masses -- 3.0196 1.7462 1.5058 Frc consts -- 2.0760 1.2708 1.2020 IR Inten -- 1.4153 4.7825 9.4498 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 0.00 0.06 0.01 0.00 0.00 2 6 -0.01 0.01 0.00 -0.04 0.00 0.06 0.01 0.00 0.00 3 6 -0.13 0.00 0.18 -0.02 0.01 0.01 -0.02 -0.03 0.01 4 1 -0.60 0.07 -0.07 0.05 0.08 -0.02 -0.07 -0.13 0.07 5 6 0.13 0.00 -0.18 -0.02 -0.01 0.01 -0.02 0.03 0.01 6 1 0.60 0.08 0.08 0.05 -0.08 -0.02 -0.07 0.13 0.07 7 1 -0.02 0.01 0.02 -0.19 -0.02 0.24 0.01 0.00 -0.05 8 1 0.02 0.01 -0.02 -0.19 0.02 0.24 0.01 0.00 -0.05 9 6 0.00 0.00 0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 10 1 -0.03 -0.03 0.01 0.11 -0.18 -0.08 -0.02 0.04 0.02 11 1 0.01 0.03 -0.05 0.08 -0.24 -0.07 0.01 -0.02 -0.01 12 6 0.00 0.00 -0.02 0.03 0.11 -0.04 0.00 0.00 0.00 13 1 0.03 -0.03 -0.01 0.11 0.18 -0.08 -0.02 -0.04 0.02 14 1 -0.01 0.03 0.05 0.08 0.24 -0.07 0.01 0.02 -0.01 15 8 -0.12 -0.05 0.09 0.01 0.00 0.00 0.03 0.02 0.04 16 8 0.12 -0.05 -0.09 0.01 0.00 0.00 0.03 -0.02 0.04 17 6 0.00 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 -0.18 18 1 0.00 -0.28 0.00 -0.03 0.00 0.02 -0.46 0.00 0.42 19 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 -0.01 20 6 -0.01 0.00 0.01 0.00 0.10 -0.04 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 0.01 -0.10 -0.04 0.00 0.00 0.00 22 1 -0.02 0.02 0.03 -0.04 0.46 0.16 0.00 0.03 0.02 23 1 0.02 0.02 -0.03 -0.04 -0.46 0.16 0.00 -0.03 0.02 34 35 36 A A A Frequencies -- 1187.6623 1191.3238 1198.8620 Red. masses -- 1.1788 1.1628 1.9787 Frc consts -- 0.9797 0.9723 1.6756 IR Inten -- 65.1988 0.0084 235.7848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.02 0.04 0.06 0.01 0.00 0.00 2 6 0.00 0.00 -0.02 0.02 0.04 -0.06 0.01 0.00 0.00 3 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 4 1 -0.03 -0.06 0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 5 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 6 1 -0.03 0.06 0.07 0.03 0.00 0.01 -0.37 0.35 0.20 7 1 0.22 0.02 -0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 8 1 0.22 -0.02 -0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 9 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 10 1 -0.14 0.28 0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 11 1 0.03 -0.01 -0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 12 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 -0.14 -0.28 0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 14 1 0.03 0.01 -0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 15 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 -0.08 16 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 17 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 0.06 18 1 0.03 0.00 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 19 1 -0.12 0.00 0.02 0.00 0.01 0.00 -0.17 0.00 0.04 20 6 -0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 21 6 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 22 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.13 23 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 0.03 0.21 -0.12 37 38 39 A A A Frequencies -- 1212.5769 1233.9327 1290.6005 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3218 4.8122 3.6956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 -0.01 0.03 0.02 0.00 0.01 3 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 -0.01 4 1 0.03 0.08 -0.02 -0.11 -0.06 0.01 -0.03 -0.06 0.04 5 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 0.01 6 1 -0.03 0.08 0.02 -0.11 0.06 0.01 0.03 -0.07 -0.04 7 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.03 -0.01 -0.01 9 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 10 1 0.00 0.00 0.00 0.15 -0.22 -0.15 0.09 -0.43 -0.14 11 1 0.00 0.00 0.00 -0.25 0.43 0.28 -0.16 0.48 0.15 12 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 -0.01 -0.03 13 1 0.00 0.00 0.00 0.15 0.22 -0.15 -0.09 -0.42 0.14 14 1 0.00 0.00 0.00 -0.25 -0.43 0.28 0.16 0.48 -0.15 15 8 -0.01 -0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 16 8 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 19 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 21 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 22 1 0.00 -0.01 0.00 -0.02 0.17 0.09 0.01 0.02 0.01 23 1 0.00 -0.01 0.00 -0.02 -0.17 0.09 -0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1305.0128 1324.0193 1370.2930 Red. masses -- 1.2559 1.9314 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5261 9.8601 0.9092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 2 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 3 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 4 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 5 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 6 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 7 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 8 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 9 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 10 1 0.01 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 11 1 -0.02 0.06 0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 12 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 13 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 14 1 0.02 0.07 -0.03 0.13 0.27 -0.13 -0.13 -0.29 0.13 15 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 21 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 22 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 23 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 43 44 45 A A A Frequencies -- 1405.1386 1459.6439 1461.2382 Red. masses -- 1.5824 1.3464 2.8430 Frc consts -- 1.8407 1.6901 3.5766 IR Inten -- 2.7886 5.4452 58.7472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 2 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 3 6 0.00 0.00 0.00 0.04 0.03 -0.04 0.07 0.23 -0.01 4 1 0.00 0.00 0.00 -0.10 -0.15 0.05 -0.41 -0.16 0.18 5 6 0.00 0.00 0.00 -0.05 0.03 0.04 0.07 -0.23 -0.01 6 1 0.00 0.00 0.00 0.11 -0.15 -0.05 -0.41 0.16 0.17 7 1 -0.15 -0.05 0.32 -0.01 0.00 0.01 0.18 -0.04 -0.10 8 1 0.15 -0.05 -0.32 0.01 0.00 -0.01 0.18 0.04 -0.10 9 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 10 1 0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 -0.20 -0.10 11 1 0.06 -0.18 -0.09 0.01 -0.01 -0.01 0.12 -0.24 -0.05 12 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 13 1 -0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 0.20 -0.10 14 1 -0.06 -0.18 0.09 -0.01 -0.01 0.01 0.12 0.24 -0.05 15 8 0.00 0.00 0.00 0.04 -0.02 -0.02 -0.02 0.03 0.01 16 8 0.00 0.00 0.00 -0.04 -0.02 0.02 -0.02 -0.03 0.01 17 6 0.00 0.00 0.00 0.00 0.12 0.00 0.02 0.00 -0.03 18 1 0.00 0.03 0.00 0.00 -0.69 0.00 -0.05 -0.01 0.07 19 1 0.00 0.04 0.00 0.00 -0.65 0.00 -0.01 -0.01 -0.03 20 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 21 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 22 1 0.06 -0.40 -0.25 0.00 -0.01 -0.01 0.01 0.11 0.08 23 1 -0.06 -0.40 0.25 0.00 -0.01 0.01 0.01 -0.12 0.08 46 47 48 A A A Frequencies -- 1483.5694 1518.1576 1539.0043 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3952 1.4916 1.6964 IR Inten -- 9.7110 0.8050 9.8788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 2 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 3 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 4 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 5 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 6 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 7 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 8 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 9 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 10 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 11 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 12 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 13 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 14 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 20 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 21 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 22 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 23 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 49 50 51 A A A Frequencies -- 1568.9742 1573.4712 1613.1309 Red. masses -- 2.6967 1.2340 3.8023 Frc consts -- 3.9112 1.8000 5.8295 IR Inten -- 18.6211 1.2070 1.7835 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 -0.08 0.09 0.21 2 6 0.03 0.08 -0.09 0.01 0.02 -0.02 0.08 0.09 -0.21 3 6 0.00 0.13 -0.01 0.01 0.05 -0.01 0.01 0.00 0.00 4 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 -0.02 0.01 -0.02 5 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 -0.01 0.00 0.00 6 1 -0.08 0.05 0.13 -0.04 0.02 0.04 0.02 0.01 0.02 7 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 0.24 8 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 -0.24 9 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.03 10 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 11 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 -0.03 -0.05 0.13 12 6 0.02 0.02 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.03 13 1 -0.31 0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 14 1 -0.06 0.04 0.26 -0.01 0.00 0.06 0.03 -0.05 -0.13 15 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.06 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 18 1 -0.23 0.00 0.35 0.38 0.00 -0.57 0.00 0.00 0.00 19 1 -0.38 0.00 -0.12 0.66 0.00 0.19 0.00 0.00 0.00 20 6 -0.02 0.19 0.09 0.00 0.05 0.02 0.07 -0.12 -0.22 21 6 -0.02 -0.19 0.09 0.00 -0.05 0.02 -0.07 -0.12 0.21 22 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 23 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 52 53 54 A A A Frequencies -- 2966.7057 3016.4976 3032.3231 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7455 IR Inten -- 203.7023 36.2192 76.3284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 10 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.14 -0.39 11 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.51 0.17 0.15 12 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.03 13 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.11 -0.16 -0.44 14 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.47 -0.16 0.14 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 19 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4179 3058.2836 3111.4771 Red. masses -- 1.1031 1.1034 1.0958 Frc consts -- 5.9804 6.0807 6.2504 IR Inten -- 3.8944 54.7705 40.9726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 10 1 0.11 -0.21 0.56 0.10 -0.19 0.49 0.00 0.00 0.00 11 1 0.33 0.12 0.08 0.42 0.15 0.10 0.00 0.00 0.00 12 6 0.04 0.00 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 13 1 -0.10 -0.20 -0.52 0.10 0.19 0.49 0.00 0.00 0.00 14 1 -0.38 0.14 -0.09 0.42 -0.15 0.10 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3529 3163.3302 3182.8065 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0102 2.4058 29.6817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 0.62 -0.03 -0.09 0.67 -0.03 0.04 -0.31 0.02 8 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 11 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 14 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 21 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 22 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 -0.26 -0.31 0.49 23 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 0.26 -0.31 -0.49 61 62 63 A A A Frequencies -- 3198.6397 3240.2207 3259.6027 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9027 IR Inten -- 25.2848 0.3592 8.2307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 4 1 0.00 0.00 0.00 0.21 -0.43 -0.51 -0.20 0.44 0.51 5 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 6 1 0.00 0.00 0.00 -0.21 -0.43 0.52 -0.20 -0.44 0.51 7 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.27 -0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.27 0.34 0.52 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 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.872551806.397181945.91083 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 0.00000 Z 0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95345 0.99908 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.8 (Joules/Mol) 121.38785 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.87 189.67 233.96 241.20 (Kelvin) 334.61 380.66 562.79 758.99 790.31 838.21 859.50 1008.59 1071.35 1123.99 1176.33 1177.48 1205.13 1222.09 1247.18 1332.09 1383.33 1383.72 1398.69 1450.49 1463.09 1474.69 1513.39 1542.85 1554.20 1599.04 1674.69 1708.78 1714.05 1724.89 1744.63 1775.35 1856.88 1877.62 1904.97 1971.54 2021.68 2100.10 2102.39 2134.52 2184.29 2214.28 2257.40 2263.87 2320.93 4268.42 4340.06 4362.83 4364.41 4400.18 4476.72 4547.04 4551.32 4579.34 4602.12 4661.95 4689.84 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.342 36.670 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133068D-72 -72.875927 -167.803023 Total V=0 0.126439D+17 16.101881 37.075950 Vib (Bot) 0.279816D-86 -86.553127 -199.295940 Vib (Bot) 1 0.313303D+01 0.495965 1.142000 Vib (Bot) 2 0.184282D+01 0.265483 0.611297 Vib (Bot) 3 0.154577D+01 0.189145 0.435522 Vib (Bot) 4 0.124224D+01 0.094206 0.216917 Vib (Bot) 5 0.120302D+01 0.080273 0.184837 Vib (Bot) 6 0.845932D+00 -0.072665 -0.167317 Vib (Bot) 7 0.732462D+00 -0.135215 -0.311343 Vib (Bot) 8 0.458595D+00 -0.338571 -0.779589 Vib (Bot) 9 0.303866D+00 -0.517318 -1.191169 Vib (Bot) 10 0.285894D+00 -0.543795 -1.252133 Vib (Bot) 11 0.260886D+00 -0.583549 -1.343671 Vib (Bot) 12 0.250629D+00 -0.600969 -1.383782 Vib (V=0) 0.265877D+03 2.424681 5.583034 Vib (V=0) 1 0.367268D+01 0.564983 1.300921 Vib (V=0) 2 0.240945D+01 0.381917 0.879397 Vib (V=0) 3 0.212462D+01 0.327282 0.753595 Vib (V=0) 4 0.183909D+01 0.264603 0.609271 Vib (V=0) 5 0.180279D+01 0.255945 0.589335 Vib (V=0) 6 0.148265D+01 0.171039 0.393831 Vib (V=0) 7 0.138685D+01 0.142029 0.327034 Vib (V=0) 8 0.117846D+01 0.071315 0.164209 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107596D+01 0.031798 0.073218 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 Vib (V=0) 12 0.105930D+01 0.025018 0.057607 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645090D+06 5.809621 13.377146 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006167 -0.000002035 -0.000008054 2 6 0.000000872 -0.000001174 -0.000001230 3 6 -0.000012477 0.000008643 0.000003802 4 1 0.000002226 -0.000001157 -0.000002091 5 6 0.000001128 0.000004365 -0.000000987 6 1 0.000001070 0.000001596 -0.000000526 7 1 -0.000000996 -0.000000022 -0.000001254 8 1 -0.000000685 0.000000144 -0.000000497 9 6 0.000001366 -0.000005027 0.000001613 10 1 0.000002793 -0.000000382 -0.000000231 11 1 0.000000752 -0.000002150 -0.000003847 12 6 0.000002212 0.000005850 -0.000000678 13 1 -0.000000858 0.000001405 -0.000000107 14 1 0.000000709 0.000000752 -0.000000024 15 8 -0.000017189 -0.000032901 0.000002173 16 8 0.000019713 -0.000030483 -0.000002315 17 6 0.000002557 0.000045570 0.000006297 18 1 -0.000001660 0.000009210 0.000001180 19 1 0.000000447 -0.000003929 0.000002435 20 6 -0.000005315 0.000002211 0.000003456 21 6 0.000000038 -0.000000380 0.000000793 22 1 -0.000000645 0.000000130 -0.000000262 23 1 -0.000002225 -0.000000238 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045570 RMS 0.000008917 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031229 RMS 0.000003930 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03049 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04633 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09060 Eigenvalues --- 0.09927 0.10479 0.10637 0.11631 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24540 0.25586 0.26776 0.27962 0.28373 Eigenvalues --- 0.31353 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37096 0.37100 0.40584 Eigenvalues --- 0.42542 0.43450 0.44314 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D63 1 -0.56961 -0.56928 -0.17309 0.17305 -0.15255 D59 D47 D23 D42 D16 1 0.15252 -0.12043 0.12036 0.11464 -0.11462 Angle between quadratic step and forces= 83.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040041 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34896 0.00000 0.00000 -0.00064 -0.00064 4.34832 R2 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R3 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R4 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R5 4.34749 0.00000 0.00000 0.00084 0.00084 4.34833 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86226 0.00000 0.00000 -0.00002 -0.00002 2.86224 R8 2.61309 0.00000 0.00000 -0.00003 -0.00003 2.61306 R9 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R10 2.61427 0.00000 0.00000 -0.00002 -0.00002 2.61425 R11 2.63206 0.00000 0.00000 0.00007 0.00007 2.63212 R12 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R13 2.63218 0.00000 0.00000 -0.00006 -0.00006 2.63212 R14 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.94353 0.00001 0.00000 0.00003 0.00003 2.94355 R17 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.68423 0.00003 0.00000 0.00016 0.00016 2.68440 R20 2.68455 -0.00003 0.00000 -0.00015 -0.00015 2.68440 R21 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R22 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R23 2.66720 0.00000 0.00000 0.00002 0.00002 2.66722 R24 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R25 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 A1 1.73638 0.00000 0.00000 -0.00011 -0.00011 1.73626 A2 1.64371 0.00000 0.00000 0.00023 0.00023 1.64394 A3 1.69830 0.00000 0.00000 0.00019 0.00019 1.69849 A4 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10620 0.00000 0.00000 -0.00013 -0.00013 2.10607 A7 1.73616 0.00000 0.00000 0.00011 0.00011 1.73626 A8 1.64423 0.00000 0.00000 -0.00029 -0.00029 1.64393 A9 1.69865 0.00000 0.00000 -0.00016 -0.00016 1.69849 A10 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A11 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A12 2.10593 0.00000 0.00000 0.00014 0.00014 2.10607 A13 1.54583 0.00000 0.00000 0.00023 0.00023 1.54605 A14 1.86820 0.00000 0.00000 0.00018 0.00018 1.86838 A15 1.78494 0.00000 0.00000 -0.00011 -0.00011 1.78483 A16 2.22097 0.00000 0.00000 -0.00009 -0.00009 2.22089 A17 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A18 1.90161 0.00000 0.00000 -0.00005 -0.00005 1.90156 A19 1.86856 0.00000 0.00000 -0.00018 -0.00018 1.86838 A20 1.54630 0.00000 0.00000 -0.00025 -0.00025 1.54605 A21 1.78474 0.00000 0.00000 0.00009 0.00009 1.78483 A22 2.22081 0.00000 0.00000 0.00008 0.00008 2.22089 A23 1.90149 0.00000 0.00000 0.00006 0.00006 1.90156 A24 2.03259 0.00000 0.00000 0.00005 0.00005 2.03264 A25 1.92278 0.00000 0.00000 -0.00005 -0.00005 1.92274 A26 1.88590 0.00000 0.00000 0.00007 0.00007 1.88597 A27 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A28 1.83829 0.00000 0.00000 -0.00005 -0.00005 1.83825 A29 1.93665 0.00000 0.00000 0.00001 0.00001 1.93667 A30 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A31 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A32 1.92270 0.00000 0.00000 0.00004 0.00004 1.92274 A33 1.88605 0.00000 0.00000 -0.00008 -0.00008 1.88597 A34 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A35 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A36 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 A37 1.84728 -0.00001 0.00000 -0.00007 -0.00007 1.84721 A38 1.84715 0.00001 0.00000 0.00006 0.00006 1.84721 A39 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A40 1.91795 0.00001 0.00000 0.00000 0.00000 1.91795 A41 1.91228 0.00000 0.00000 -0.00008 -0.00008 1.91220 A42 1.91797 -0.00001 0.00000 -0.00002 -0.00002 1.91795 A43 1.91211 0.00000 0.00000 0.00010 0.00010 1.91220 A44 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A45 2.06898 0.00000 0.00000 -0.00005 -0.00005 2.06893 A46 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 A47 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A48 2.06888 0.00000 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0346,-0.00000004,0.00000038,-0.00000079,0.00000065,-0.00000013,0.00000 026,0.00000222,0.00000024,-0.00000035|||@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 9 minutes 42.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 17:03:45 2017.