Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11100. 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 30-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 -2.38081 0.40026 -0.39242 C 0.13335 1.01222 -0.6464 C -0.73678 2.21522 0.02914 C -2.0751 1.98528 -0.15831 H -3.25014 0.14921 -0.96605 H -0.23624 0.49358 -1.50632 H -2.90168 2.65938 -0.22162 H -0.20767 2.99179 0.54458 C -1.6162 -0.61055 0.32458 C 1.47958 0.84682 -0.13289 O -1.26592 -0.64603 1.48345 O 2.17323 1.62336 0.48787 O -1.39202 -1.67097 -0.54013 O 1.93662 -0.42012 -0.464 C -0.516 -2.72224 -0.05194 C 3.25917 -0.77454 0.01928 H 0.51547 -2.34688 -0.0982 H -0.78716 -3.004 0.97086 H -0.69135 -3.5345 -0.76351 H 3.96067 0.05145 -0.14419 H 3.18727 -1.0131 1.08511 H 3.51223 -1.65157 -0.58428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.6311 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0714 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4562 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.6312 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0701 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4503 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3708 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0718 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0685 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.2112 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.3865 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.2122 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.387 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.4529 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.452 calculate D2E/DX2 analytically ! ! R16 R(15,17) 1.0986 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.095 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.094 calculate D2E/DX2 analytically ! ! R19 R(16,20) 1.0959 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.0946 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.0943 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 117.1701 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 120.3617 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 121.8052 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 120.3997 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 115.6342 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 123.358 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 109.9048 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.048 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 132.0108 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 111.4445 calculate D2E/DX2 analytically ! ! A11 A(1,4,7) 117.3594 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 131.1132 calculate D2E/DX2 analytically ! ! A13 A(1,9,11) 130.0391 calculate D2E/DX2 analytically ! ! A14 A(1,9,13) 107.9819 calculate D2E/DX2 analytically ! ! A15 A(11,9,13) 121.8404 calculate D2E/DX2 analytically ! ! A16 A(2,10,12) 129.748 calculate D2E/DX2 analytically ! ! A17 A(2,10,14) 108.9971 calculate D2E/DX2 analytically ! ! A18 A(12,10,14) 121.2546 calculate D2E/DX2 analytically ! ! A19 A(9,13,15) 116.1881 calculate D2E/DX2 analytically ! ! A20 A(10,14,16) 116.3375 calculate D2E/DX2 analytically ! ! A21 A(13,15,17) 107.7415 calculate D2E/DX2 analytically ! ! A22 A(13,15,18) 110.532 calculate D2E/DX2 analytically ! ! A23 A(13,15,19) 102.8282 calculate D2E/DX2 analytically ! ! A24 A(17,15,18) 111.0846 calculate D2E/DX2 analytically ! ! A25 A(17,15,19) 112.1335 calculate D2E/DX2 analytically ! ! A26 A(18,15,19) 112.1361 calculate D2E/DX2 analytically ! ! A27 A(14,16,20) 110.4512 calculate D2E/DX2 analytically ! ! A28 A(14,16,21) 108.5099 calculate D2E/DX2 analytically ! ! A29 A(14,16,22) 102.8668 calculate D2E/DX2 analytically ! ! A30 A(20,16,21) 110.5824 calculate D2E/DX2 analytically ! ! A31 A(20,16,22) 111.9468 calculate D2E/DX2 analytically ! ! A32 A(21,16,22) 112.1841 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -152.9939 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,7) 24.0651 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 36.1706 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,7) -146.7704 calculate D2E/DX2 analytically ! ! D5 D(4,1,9,11) 42.3473 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,13) -141.9573 calculate D2E/DX2 analytically ! ! D7 D(5,1,9,11) -128.0549 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,13) 47.6405 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 30.2341 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,8) -151.6992 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,4) -158.4102 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,8) 19.6565 calculate D2E/DX2 analytically ! ! D13 D(3,2,10,12) -18.8789 calculate D2E/DX2 analytically ! ! D14 D(3,2,10,14) 161.31 calculate D2E/DX2 analytically ! ! D15 D(6,2,10,12) 152.1924 calculate D2E/DX2 analytically ! ! D16 D(6,2,10,14) -27.6187 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,1) 23.8229 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,7) -152.7097 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,1) -153.8806 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,7) 29.5869 calculate D2E/DX2 analytically ! ! D21 D(1,9,13,15) 173.5216 calculate D2E/DX2 analytically ! ! D22 D(11,9,13,15) -10.3571 calculate D2E/DX2 analytically ! ! D23 D(2,10,14,16) -177.776 calculate D2E/DX2 analytically ! ! D24 D(12,10,14,16) 2.3938 calculate D2E/DX2 analytically ! ! D25 D(9,13,15,17) -75.242 calculate D2E/DX2 analytically ! ! D26 D(9,13,15,18) 46.302 calculate D2E/DX2 analytically ! ! D27 D(9,13,15,19) 166.1666 calculate D2E/DX2 analytically ! ! D28 D(10,14,16,20) -44.6923 calculate D2E/DX2 analytically ! ! D29 D(10,14,16,21) 76.6747 calculate D2E/DX2 analytically ! ! D30 D(10,14,16,22) -164.3187 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 93 maximum allowed number of steps= 132. 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 -2.380811 0.400259 -0.392419 2 6 0 0.133349 1.012217 -0.646404 3 6 0 -0.736775 2.215215 0.029142 4 6 0 -2.075104 1.985282 -0.158311 5 1 0 -3.250139 0.149206 -0.966052 6 1 0 -0.236240 0.493576 -1.506319 7 1 0 -2.901676 2.659376 -0.221622 8 1 0 -0.207673 2.991790 0.544583 9 6 0 -1.616204 -0.610553 0.324575 10 6 0 1.479580 0.846824 -0.132887 11 8 0 -1.265916 -0.646027 1.483451 12 8 0 2.173234 1.623358 0.487865 13 8 0 -1.392018 -1.670972 -0.540134 14 8 0 1.936622 -0.420122 -0.464003 15 6 0 -0.516002 -2.722242 -0.051939 16 6 0 3.259169 -0.774544 0.019276 17 1 0 0.515470 -2.346882 -0.098204 18 1 0 -0.787160 -3.003995 0.970857 19 1 0 -0.691350 -3.534498 -0.763511 20 1 0 3.960673 0.051449 -0.144194 21 1 0 3.187270 -1.013105 1.085109 22 1 0 3.512226 -1.651566 -0.584283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.600000 0.000000 3 C 2.484881 1.631160 0.000000 4 C 1.631123 2.462185 1.370814 0.000000 5 H 1.071361 3.506416 3.402323 2.324721 0.000000 6 H 2.418402 1.070065 2.360554 2.724653 3.081244 7 H 2.324668 3.479217 2.224176 1.068472 2.641317 8 H 3.509492 2.335263 1.071773 2.234819 4.429323 9 C 1.456175 2.576261 2.974162 2.679949 2.216460 10 C 3.894791 1.450308 2.609785 3.732628 4.852945 11 O 2.420040 3.040394 3.252954 3.205301 3.251092 12 O 4.796895 2.412714 3.004808 4.312413 5.805168 13 O 2.299898 3.088291 3.981943 3.739063 2.635729 14 O 4.395268 2.310121 3.786191 4.687575 5.242011 15 C 3.652869 3.836825 4.943055 4.960131 4.068946 16 C 5.775728 3.661474 4.990624 6.008548 6.647953 17 H 4.002723 3.424921 4.732554 5.048003 4.600372 18 H 3.998398 4.426379 5.303727 5.275102 4.445285 19 H 4.298174 4.622387 5.804271 5.722675 4.489777 20 H 6.355919 3.977901 5.174741 6.338021 7.258155 21 H 5.931628 4.052962 5.189918 6.182960 6.855542 22 H 6.242971 4.303070 5.777741 6.680297 7.008431 6 7 8 9 10 6 H 0.000000 7 H 3.666836 0.000000 8 H 3.232350 2.820500 0.000000 9 C 2.544715 3.555728 3.874176 0.000000 10 C 2.226014 4.742217 2.811880 3.452115 0.000000 11 O 3.361198 4.063087 3.903212 1.211179 3.518366 12 O 3.325469 5.227946 2.746733 4.401916 1.212227 13 O 2.637158 4.597002 4.931595 1.386531 3.840732 14 O 2.577323 5.740312 4.154081 3.644268 1.386967 15 C 3.540476 5.889146 5.753353 2.410692 4.089882 16 C 4.019136 7.057326 5.145893 4.887675 2.412245 17 H 3.258229 6.062569 5.425636 2.781657 3.336236 18 H 4.321217 6.161733 6.038787 2.614108 4.602735 19 H 4.121198 6.598732 6.673641 3.254034 4.930173 20 H 4.434517 7.341601 5.147342 5.635561 2.605489 21 H 4.550385 7.229794 5.277972 4.879941 2.803401 22 H 4.416195 7.736529 6.055802 5.311358 3.252285 11 12 13 14 15 11 O 0.000000 12 O 4.238992 0.000000 13 O 2.271852 4.961896 0.000000 14 O 3.754978 2.266682 3.556721 0.000000 15 C 2.688952 5.138834 1.452896 3.388941 0.000000 16 C 4.757806 2.673717 4.769703 1.452000 4.248590 17 H 2.927093 4.342173 2.071393 2.421959 1.098622 18 H 2.460076 5.514491 2.103782 4.019230 1.094999 19 H 3.704353 6.031191 2.003388 4.085986 1.094002 20 H 5.518418 2.462790 5.636914 2.102722 5.267114 21 H 4.486010 2.887197 4.903477 2.077377 4.234177 22 H 5.302572 3.696962 4.904481 2.003360 4.201947 16 17 18 19 20 16 C 0.000000 17 H 3.164480 0.000000 18 H 4.716857 1.808738 0.000000 19 H 4.882284 1.819198 1.816217 0.000000 20 H 1.095945 4.198039 5.755084 5.906258 0.000000 21 H 1.094569 3.212119 4.446661 4.981818 1.800726 22 H 1.094298 3.114528 4.767834 4.609513 1.815225 21 22 21 H 0.000000 22 H 1.816617 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380811 -0.400259 -0.392419 2 6 0 -0.133349 -1.012217 -0.646404 3 6 0 0.736775 -2.215215 0.029142 4 6 0 2.075104 -1.985282 -0.158311 5 1 0 3.250139 -0.149207 -0.966052 6 1 0 0.236240 -0.493576 -1.506319 7 1 0 2.901675 -2.659376 -0.221622 8 1 0 0.207672 -2.991790 0.544583 9 6 0 1.616204 0.610553 0.324575 10 6 0 -1.479580 -0.846824 -0.132887 11 8 0 1.265916 0.646027 1.483451 12 8 0 -2.173234 -1.623358 0.487865 13 8 0 1.392018 1.670972 -0.540134 14 8 0 -1.936622 0.420122 -0.464003 15 6 0 0.516002 2.722242 -0.051939 16 6 0 -3.259169 0.774544 0.019276 17 1 0 -0.515470 2.346882 -0.098204 18 1 0 0.787160 3.003995 0.970857 19 1 0 0.691350 3.534498 -0.763511 20 1 0 -3.960673 -0.051448 -0.144194 21 1 0 -3.187270 1.013105 1.085109 22 1 0 -3.512226 1.651566 -0.584283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1628956 0.8029886 0.5381411 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.499080418123 -0.756380681678 -0.741564313359 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.251993612068 -1.912812983699 -1.221526405220 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.392302103728 -4.186149992264 0.055070524946 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.921377455531 -3.751639978114 -0.299164307842 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 6.141872329948 -0.281959516766 -1.825573584145 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.446428528766 -0.932723638668 -2.846530252780 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 5.483371970844 -5.025493263570 -0.418804759041 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.392444004104 -5.653663911796 1.029112852607 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 3.054182879439 1.153777389977 0.613357985563 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -2.796001466119 -1.600265122368 -0.251119910639 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 2.392234502001 1.220813635521 2.803316247537 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 -4.106817780349 -3.067701515820 0.921931365802 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 2.630533041476 3.157678950538 -1.020705209078 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O14 Shell 14 SP 6 bf 41 - 44 -3.659685313105 0.793915974184 -0.876838468856 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 0.975103015685 5.144291594106 -0.098150359634 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 49 - 52 -6.158936839080 1.463676869879 0.036426486919 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 53 - 53 -0.974096685969 4.434964289409 -0.185578539172 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 54 - 54 1.487517455429 5.676727523269 1.834653970177 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 1.306462947154 6.679232933488 -1.442826563464 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -7.484587517672 -0.097223486123 -0.272487044024 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -6.023067351267 1.914491805196 2.050558960311 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -6.637145012950 3.121008335147 -1.104134728119 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.8767717560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.918096855389E-01 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.36D-03 Max=2.90D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=7.67D-04 Max=8.56D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=2.01D-04 Max=2.94D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.16D-05 Max=5.14D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.63D-06 Max=9.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=2.20D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 65 RMS=4.99D-07 Max=6.28D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 42 RMS=7.89D-08 Max=6.73D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 5 RMS=1.38D-08 Max=1.66D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.14D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17903 -1.17682 -1.11715 -1.11439 -1.04447 Alpha occ. eigenvalues -- -0.98519 -0.96922 -0.89278 -0.87580 -0.79098 Alpha occ. eigenvalues -- -0.74438 -0.70883 -0.67156 -0.64632 -0.62093 Alpha occ. eigenvalues -- -0.61403 -0.60444 -0.59891 -0.58103 -0.54597 Alpha occ. eigenvalues -- -0.53029 -0.52691 -0.52325 -0.51312 -0.48806 Alpha occ. eigenvalues -- -0.47923 -0.47877 -0.42385 -0.41428 -0.41258 Alpha occ. eigenvalues -- -0.40700 -0.40246 -0.34000 Alpha virt. eigenvalues -- -0.09212 -0.00944 0.02746 0.03889 0.04768 Alpha virt. eigenvalues -- 0.04942 0.08663 0.10021 0.11475 0.11809 Alpha virt. eigenvalues -- 0.13153 0.13577 0.15198 0.16488 0.16794 Alpha virt. eigenvalues -- 0.18684 0.19080 0.19257 0.19353 0.19409 Alpha virt. eigenvalues -- 0.19799 0.19838 0.20579 0.20904 0.21315 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17903 -1.17682 -1.11715 -1.11439 -1.04447 1 1 C 1S 0.10881 -0.01553 0.02506 0.03564 0.35903 2 1PX -0.05666 0.00622 -0.00799 -0.01011 -0.07688 3 1PY 0.05737 -0.00841 0.03593 0.03563 -0.04892 4 1PZ 0.06527 -0.00855 -0.01844 -0.01560 0.03054 5 2 C 1S 0.05199 0.09453 0.02554 -0.00592 0.33412 6 1PX 0.00380 -0.09488 -0.01786 0.01944 0.05764 7 1PY 0.00996 -0.00928 0.04310 -0.02806 -0.03940 8 1PZ 0.01529 0.04315 -0.01518 0.00678 0.03574 9 3 C 1S 0.03643 0.02554 -0.02995 0.01802 0.45323 10 1PX 0.00602 -0.02567 0.00057 -0.00769 0.10962 11 1PY 0.01981 0.00764 -0.00126 0.00116 0.08529 12 1PZ -0.00153 -0.00020 -0.00149 -0.00253 -0.04552 13 4 C 1S 0.03585 -0.00323 -0.02062 0.00167 0.45767 14 1PX -0.01436 -0.00396 0.00705 -0.00541 -0.13704 15 1PY 0.02296 -0.00252 0.00038 -0.00061 0.05062 16 1PZ 0.00651 -0.00011 -0.00493 -0.00348 0.00301 17 5 H 1S 0.02507 -0.00412 0.01732 0.02096 0.12708 18 6 H 1S 0.02754 0.01613 0.02901 -0.00325 0.15344 19 7 H 1S 0.00687 -0.00162 -0.00671 -0.00021 0.15312 20 8 H 1S 0.01035 0.01915 -0.01515 0.01057 0.14861 21 9 C 1S 0.49948 -0.06828 0.05241 0.06882 0.14828 22 1PX -0.09992 0.01150 -0.00255 -0.00013 0.07196 23 1PY 0.05743 -0.00959 0.13266 0.14201 -0.12684 24 1PZ 0.24395 -0.03345 -0.21497 -0.22272 -0.14548 25 10 C 1S 0.07755 0.49334 0.05204 -0.04287 0.11854 26 1PX -0.01355 -0.19929 -0.00111 0.00704 0.12929 27 1PY -0.00947 -0.12932 0.24373 -0.22875 0.02221 28 1PZ 0.01440 0.13844 -0.10075 0.09238 -0.05868 29 11 O 1S 0.64160 -0.08797 -0.24256 -0.24310 -0.15871 30 1PX 0.09036 -0.01307 -0.03276 -0.03070 0.00812 31 1PY 0.00247 -0.00101 0.03863 0.04075 -0.04170 32 1PZ -0.32336 0.04394 0.04683 0.04255 -0.00508 33 12 O 1S 0.07651 0.64362 -0.25078 0.23648 -0.10128 34 1PX 0.02500 0.17974 -0.06587 0.06340 0.02709 35 1PY 0.02956 0.22481 -0.00729 0.00683 -0.01070 36 1PZ -0.02191 -0.17109 0.03114 -0.02984 -0.00470 37 13 O 1S 0.24372 -0.03441 0.51826 0.55928 -0.05705 38 1PX -0.02529 0.00294 -0.04583 -0.04474 0.06021 39 1PY -0.06181 0.00871 -0.01598 -0.01965 -0.11787 40 1PZ 0.14457 -0.02016 0.10436 0.11433 -0.01970 41 14 O 1S 0.04527 0.25577 0.55280 -0.52370 0.00112 42 1PX 0.00042 -0.03714 -0.05808 0.06292 0.07334 43 1PY -0.02157 -0.13789 -0.07982 0.07684 -0.04886 44 1PZ 0.01148 0.07547 0.06532 -0.06217 -0.01303 45 15 C 1S 0.09755 -0.01266 0.17423 0.17635 -0.12899 46 1PX 0.03658 -0.00554 0.06635 0.07696 -0.02406 47 1PY -0.06486 0.00883 -0.09249 -0.09805 0.02040 48 1PZ 0.01072 -0.00139 -0.02975 -0.03137 0.01099 49 16 C 1S 0.01453 0.10517 0.18423 -0.17771 -0.07632 50 1PX 0.00954 0.05948 0.11442 -0.10886 -0.01204 51 1PY -0.00697 -0.05138 -0.04072 0.04020 0.00076 52 1PZ -0.00107 -0.00774 -0.03651 0.03541 0.00577 53 17 H 1S 0.04134 -0.00384 0.06994 0.05766 -0.04773 54 18 H 1S 0.05203 -0.00684 0.06236 0.06340 -0.05349 55 19 H 1S 0.02340 -0.00296 0.06042 0.06084 -0.05442 56 20 H 1S 0.00725 0.05514 0.06591 -0.06415 -0.03105 57 21 H 1S 0.00639 0.04365 0.06685 -0.06374 -0.03088 58 22 H 1S 0.00377 0.02605 0.06500 -0.06197 -0.03327 6 7 8 9 10 O O O O O Eigenvalues -- -0.98519 -0.96922 -0.89278 -0.87580 -0.79098 1 1 C 1S 0.26988 -0.13782 -0.31640 0.29193 -0.15399 2 1PX -0.01772 0.01936 -0.03691 -0.01062 -0.13198 3 1PY 0.06403 -0.17937 0.03155 0.10345 0.20493 4 1PZ 0.03129 -0.01706 -0.02033 0.02018 0.06687 5 2 C 1S -0.32480 -0.04874 0.33334 0.24328 0.05091 6 1PX 0.14219 0.11065 -0.04559 -0.06757 0.15618 7 1PY -0.02545 -0.09370 -0.04772 0.06176 -0.11051 8 1PZ -0.02860 0.01579 0.02820 -0.01326 0.02756 9 3 C 1S -0.07105 0.32370 0.16899 -0.21199 0.30195 10 1PX 0.08483 0.11993 -0.14361 -0.13377 -0.15472 11 1PY -0.02372 -0.01394 0.02358 0.09019 -0.03215 12 1PZ 0.01349 -0.00812 -0.01628 -0.02785 0.03117 13 4 C 1S 0.09185 0.31536 -0.18882 -0.20657 -0.30027 14 1PX 0.03764 -0.10810 -0.11009 0.08696 -0.24884 15 1PY 0.04767 -0.06948 -0.06891 0.14868 -0.03263 16 1PZ -0.00348 0.01739 0.01256 -0.03111 0.04959 17 5 H 1S 0.11753 -0.07034 -0.15616 0.13996 -0.13132 18 6 H 1S -0.11459 -0.03621 0.12067 0.12926 0.01639 19 7 H 1S 0.04287 0.12815 -0.11173 -0.11000 -0.24555 20 8 H 1S -0.04215 0.12457 0.10284 -0.10443 0.20779 21 9 C 1S 0.20939 -0.24359 -0.05834 0.14023 0.20683 22 1PX 0.09591 -0.07395 -0.08949 0.08831 0.00419 23 1PY -0.04808 0.00582 0.12381 -0.16810 0.00299 24 1PZ -0.12975 0.15323 0.00960 -0.05633 -0.07330 25 10 C 1S -0.30318 -0.15822 0.10084 0.11854 -0.20460 26 1PX -0.19134 -0.05006 0.18334 0.14273 -0.01197 27 1PY -0.09043 -0.07352 -0.08934 -0.05058 -0.06403 28 1PZ 0.12499 0.06070 -0.04379 -0.04175 0.05207 29 11 O 1S -0.10696 0.11106 0.05983 -0.13194 -0.19073 30 1PX 0.03410 -0.03077 -0.02983 0.02975 0.02264 31 1PY -0.02001 0.01117 0.03028 -0.04535 0.00844 32 1PZ -0.03763 0.05339 0.00867 -0.04241 -0.12176 33 12 O 1S 0.18016 0.06573 -0.12654 -0.09415 0.15825 34 1PX -0.06483 -0.02391 0.05917 0.04915 -0.03188 35 1PY -0.01407 -0.02287 -0.01870 0.00247 -0.09772 36 1PZ 0.03431 0.02280 -0.01815 -0.02378 0.06652 37 13 O 1S 0.00633 -0.01857 0.14385 -0.25150 -0.19891 38 1PX 0.11367 -0.15857 0.05380 -0.05703 0.02628 39 1PY -0.18619 0.27743 -0.10255 0.05620 -0.14738 40 1PZ 0.01080 -0.01598 -0.00015 0.01044 0.10375 41 14 O 1S -0.01318 -0.02670 -0.20604 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0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.846534 0.000000 0.000000 0.000000 20 H 0.000000 0.845453 0.000000 0.000000 21 H 0.000000 0.000000 0.852382 0.000000 22 H 0.000000 0.000000 0.000000 0.846924 Mulliken charges: 1 1 C -0.216923 2 C -0.290356 3 C -0.019517 4 C -0.097015 5 H 0.177881 6 H 0.197911 7 H 0.168991 8 H 0.179728 9 C 0.618537 10 C 0.622021 11 O -0.504204 12 O -0.510636 13 O -0.448507 14 O -0.441543 15 C -0.176817 16 C -0.177795 17 H 0.157068 18 H 0.152469 19 H 0.153466 20 H 0.154547 21 H 0.147618 22 H 0.153076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039042 2 C -0.092445 3 C 0.160211 4 C 0.071976 9 C 0.618537 10 C 0.622021 11 O -0.504204 12 O -0.510636 13 O -0.448507 14 O -0.441543 15 C 0.286186 16 C 0.277446 APT charges: 1 1 C -0.216923 2 C -0.290356 3 C -0.019517 4 C -0.097015 5 H 0.177881 6 H 0.197911 7 H 0.168991 8 H 0.179728 9 C 0.618537 10 C 0.622021 11 O -0.504204 12 O -0.510636 13 O -0.448507 14 O -0.441543 15 C -0.176817 16 C -0.177795 17 H 0.157068 18 H 0.152469 19 H 0.153466 20 H 0.154547 21 H 0.147618 22 H 0.153076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039042 2 C -0.092445 3 C 0.160211 4 C 0.071976 9 C 0.618537 10 C 0.622021 11 O -0.504204 12 O -0.510636 13 O -0.448507 14 O -0.441543 15 C 0.286186 16 C 0.277446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2438 Y= 0.3730 Z= -2.2835 Tot= 2.6269 N-N= 4.238767717560D+02 E-N=-7.637593236996D+02 KE=-3.933374462027D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179033 -0.980838 2 O -1.176825 -0.973184 3 O -1.117151 -0.921284 4 O -1.114386 -0.916585 5 O -1.044471 -1.017891 6 O -0.985193 -0.927645 7 O -0.969223 -0.920057 8 O -0.892781 -0.881802 9 O -0.875800 -0.855956 10 O -0.790975 -0.741052 11 O -0.744380 -0.665820 12 O -0.708830 -0.674067 13 O -0.671560 -0.586907 14 O -0.646319 -0.554213 15 O -0.620934 -0.522005 16 O -0.614029 -0.509840 17 O -0.604444 -0.493582 18 O -0.598905 -0.512271 19 O -0.581028 -0.531447 20 O -0.545969 -0.498456 21 O -0.530290 -0.482064 22 O -0.526909 -0.476457 23 O -0.523254 -0.462671 24 O -0.513123 -0.446886 25 O -0.488058 -0.446545 26 O -0.479228 -0.407222 27 O -0.478769 -0.404658 28 O -0.423854 -0.340072 29 O -0.414276 -0.307399 30 O -0.412582 -0.283147 31 O -0.407001 -0.269344 32 O -0.402464 -0.296723 33 O -0.340000 -0.358782 34 V -0.092115 -0.328689 35 V -0.009444 -0.277322 36 V 0.027456 -0.217644 37 V 0.038894 -0.213663 38 V 0.047677 -0.211102 39 V 0.049417 -0.203484 40 V 0.086628 -0.222762 41 V 0.100213 -0.220635 42 V 0.114751 -0.169528 43 V 0.118094 -0.158689 44 V 0.131535 -0.120303 45 V 0.135765 -0.142014 46 V 0.151983 -0.202761 47 V 0.164884 -0.086732 48 V 0.167941 -0.094867 49 V 0.186842 -0.240725 50 V 0.190804 -0.249561 51 V 0.192573 -0.249078 52 V 0.193527 -0.239593 53 V 0.194087 -0.232310 54 V 0.197993 -0.246321 55 V 0.198383 -0.248693 56 V 0.205789 -0.258690 57 V 0.209038 -0.260775 58 V 0.213149 -0.277292 Total kinetic energy from orbitals=-3.933374462027D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.597 0.558 90.894 -5.794 -19.029 48.937 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 0.018295123 0.135811519 0.021201727 2 6 -0.066596352 0.105538240 0.057292668 3 6 0.074880365 -0.103522765 -0.058127861 4 6 -0.026591922 -0.137828087 -0.020367083 5 1 0.000001831 0.000000434 0.000001248 6 1 -0.000004145 0.000001788 -0.000002621 7 1 -0.000001906 -0.000004730 0.000002982 8 1 0.000004982 0.000004081 -0.000000044 9 6 0.000005916 -0.000000067 0.000003310 10 6 0.000012327 -0.000008613 -0.000001816 11 8 -0.000008974 0.000001567 -0.000016342 12 8 -0.000000378 0.000000016 0.000001583 13 8 0.000010934 -0.000015537 0.000015733 14 8 0.000005086 0.000014827 0.000008369 15 6 -0.000020479 0.000023642 -0.000000455 16 6 -0.000001469 -0.000003883 -0.000004471 17 1 0.000006626 0.000000395 -0.000003298 18 1 0.000000055 -0.000003221 0.000000054 19 1 0.000001482 -0.000005790 -0.000005010 20 1 0.000000494 0.000001105 -0.000003949 21 1 -0.000002876 -0.000004139 0.000003373 22 1 0.000003280 -0.000000780 0.000001903 ------------------------------------------------------------------- Cartesian Forces: Max 0.137828087 RMS 0.034356917 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.138445235 RMS 0.021617659 Search for a saddle point. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05217 0.00032 0.00149 0.00363 0.00674 Eigenvalues --- 0.01124 0.01431 0.01530 0.01830 0.01932 Eigenvalues --- 0.02730 0.03004 0.03572 0.04994 0.05382 Eigenvalues --- 0.05995 0.06010 0.06035 0.06049 0.06347 Eigenvalues --- 0.06736 0.08624 0.08698 0.11152 0.11281 Eigenvalues --- 0.11400 0.11956 0.12415 0.13098 0.13465 Eigenvalues --- 0.14110 0.14342 0.14366 0.14949 0.14997 Eigenvalues --- 0.17671 0.18460 0.21612 0.21928 0.22731 Eigenvalues --- 0.25789 0.25890 0.26242 0.26293 0.26554 Eigenvalues --- 0.26821 0.27205 0.27546 0.27572 0.27719 Eigenvalues --- 0.35837 0.36447 0.42932 0.43846 0.49836 Eigenvalues --- 0.50601 0.52847 0.66424 0.90453 0.90894 Eigenvectors required to have negative eigenvalues: R1 R4 D3 D9 D4 1 -0.40243 -0.39915 -0.27359 -0.27145 -0.26052 D10 A10 A7 A12 A9 1 -0.25126 0.22362 0.21617 -0.19577 -0.19515 RFO step: Lambda0=9.900913531D-02 Lambda=-1.15411465D-01. 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)= 0.30914324 RMS(Int)= 0.02874004 Iteration 2 RMS(Cart)= 0.08428718 RMS(Int)= 0.00181448 Iteration 3 RMS(Cart)= 0.00400369 RMS(Int)= 0.00089110 Iteration 4 RMS(Cart)= 0.00001683 RMS(Int)= 0.00089108 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00089108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08238 -0.13845 0.00000 -0.07218 -0.07218 3.01020 R2 2.02458 0.00000 0.00000 0.00580 0.00580 2.03038 R3 2.75177 -0.00001 0.00000 0.00075 0.00075 2.75252 R4 3.08245 -0.13708 0.00000 -0.06391 -0.06391 3.01853 R5 2.02213 0.00000 0.00000 -0.00211 -0.00211 2.02002 R6 2.74068 0.00002 0.00000 0.01124 0.01124 2.75193 R7 2.59046 0.00833 0.00000 -0.05811 -0.05811 2.53235 R8 2.02536 0.00001 0.00000 -0.00928 -0.00928 2.01608 R9 2.01912 0.00000 0.00000 -0.01139 -0.01139 2.00773 R10 2.28880 -0.00002 0.00000 -0.00059 -0.00059 2.28820 R11 2.62016 0.00000 0.00000 0.01005 0.01005 2.63022 R12 2.29078 0.00000 0.00000 0.00098 0.00098 2.29176 R13 2.62099 -0.00001 0.00000 -0.00314 -0.00314 2.61785 R14 2.74558 -0.00002 0.00000 -0.00450 -0.00450 2.74108 R15 2.74388 0.00000 0.00000 0.00132 0.00132 2.74520 R16 2.07609 0.00001 0.00000 0.00100 0.00100 2.07709 R17 2.06925 0.00000 0.00000 -0.00101 -0.00101 2.06824 R18 2.06737 0.00001 0.00000 0.00038 0.00038 2.06774 R19 2.07104 0.00000 0.00000 0.00080 0.00080 2.07184 R20 2.06844 0.00000 0.00000 -0.00031 -0.00031 2.06813 R21 2.06792 0.00000 0.00000 0.00019 0.00019 2.06811 A1 2.04500 0.00000 0.00000 -0.03129 -0.03324 2.01176 A2 2.10071 0.00000 0.00000 0.02648 0.02451 2.12522 A3 2.12590 0.00000 0.00000 -0.01221 -0.01431 2.11159 A4 2.10137 0.00000 0.00000 0.00391 0.00053 2.10190 A5 2.01820 0.00000 0.00000 -0.04702 -0.05052 1.96768 A6 2.15300 0.00000 0.00000 0.02231 0.01854 2.17154 A7 1.91820 0.01577 0.00000 -0.12159 -0.12171 1.79649 A8 2.06033 -0.00782 0.00000 0.00114 0.00109 2.06142 A9 2.30402 -0.00788 0.00000 0.11937 0.11910 2.42313 A10 1.94507 0.01567 0.00000 -0.13224 -0.13225 1.81282 A11 2.04831 -0.00774 0.00000 0.00975 0.00978 2.05809 A12 2.28836 -0.00783 0.00000 0.12170 0.12159 2.40995 A13 2.26961 -0.00001 0.00000 0.02997 0.02938 2.29899 A14 1.88464 0.00000 0.00000 -0.03491 -0.03545 1.84919 A15 2.12652 0.00000 0.00000 0.00098 0.00049 2.12700 A16 2.26453 0.00000 0.00000 -0.02766 -0.02776 2.23677 A17 1.90236 0.00000 0.00000 0.03643 0.03633 1.93869 A18 2.11629 0.00000 0.00000 -0.00884 -0.00894 2.10736 A19 2.02786 0.00001 0.00000 0.00887 0.00887 2.03674 A20 2.03047 0.00002 0.00000 -0.00256 -0.00256 2.02791 A21 1.88044 0.00000 0.00000 -0.00609 -0.00609 1.87435 A22 1.92915 0.00000 0.00000 0.00106 0.00106 1.93021 A23 1.79469 0.00000 0.00000 -0.00163 -0.00164 1.79305 A24 1.93879 0.00000 0.00000 0.00914 0.00914 1.94793 A25 1.95710 0.00000 0.00000 -0.00475 -0.00477 1.95233 A26 1.95714 0.00000 0.00000 0.00107 0.00107 1.95821 A27 1.92774 0.00000 0.00000 -0.00026 -0.00026 1.92747 A28 1.89385 0.00000 0.00000 0.00140 0.00140 1.89525 A29 1.79536 0.00001 0.00000 -0.00029 -0.00029 1.79507 A30 1.93003 0.00000 0.00000 -0.00278 -0.00278 1.92725 A31 1.95384 0.00000 0.00000 -0.00203 -0.00203 1.95181 A32 1.95798 0.00000 0.00000 0.00426 0.00426 1.96224 D1 -2.67025 -0.00077 0.00000 0.19069 0.19041 -2.47984 D2 0.42002 0.00077 0.00000 0.18061 0.18163 0.60165 D3 0.63130 -0.00077 0.00000 0.30873 0.30770 0.93900 D4 -2.56163 0.00077 0.00000 0.29864 0.29893 -2.26270 D5 0.73910 0.00000 0.00000 -0.16916 -0.16906 0.57004 D6 -2.47762 0.00000 0.00000 -0.23116 -0.23148 -2.70910 D7 -2.23498 0.00000 0.00000 -0.04400 -0.04368 -2.27866 D8 0.83148 0.00000 0.00000 -0.10600 -0.10609 0.72539 D9 0.52768 -0.00075 0.00000 0.32423 0.32232 0.85000 D10 -2.64765 0.00076 0.00000 0.29833 0.29872 -2.34893 D11 -2.76478 -0.00075 0.00000 0.17931 0.17891 -2.58587 D12 0.34307 0.00076 0.00000 0.15340 0.15532 0.49839 D13 -0.32950 0.00000 0.00000 0.05463 0.05493 -0.27456 D14 2.81539 0.00000 0.00000 0.08057 0.08074 2.89613 D15 2.65626 0.00000 0.00000 -0.09708 -0.09725 2.55901 D16 -0.48204 0.00000 0.00000 -0.07115 -0.07145 -0.55349 D17 0.41579 0.00342 0.00000 -0.01546 -0.01681 0.39898 D18 -2.66529 0.00142 0.00000 0.00257 0.00220 -2.66308 D19 -2.68572 0.00151 0.00000 0.01961 0.01998 -2.66575 D20 0.51639 -0.00049 0.00000 0.03764 0.03899 0.55538 D21 3.02852 0.00000 0.00000 0.02909 0.02855 3.05707 D22 -0.18077 0.00000 0.00000 -0.02509 -0.02455 -0.20531 D23 -3.10278 0.00000 0.00000 -0.02686 -0.02701 -3.12978 D24 0.04178 0.00000 0.00000 -0.00349 -0.00335 0.03843 D25 -1.31322 0.00000 0.00000 -0.02106 -0.02104 -1.33426 D26 0.80812 0.00000 0.00000 -0.01307 -0.01307 0.79505 D27 2.90015 0.00000 0.00000 -0.01222 -0.01224 2.88792 D28 -0.78003 0.00000 0.00000 -0.00091 -0.00091 -0.78094 D29 1.33823 0.00000 0.00000 -0.00360 -0.00360 1.33462 D30 -2.86790 0.00000 0.00000 0.00175 0.00175 -2.86615 Item Value Threshold Converged? Maximum Force 0.138445 0.000450 NO RMS Force 0.021618 0.000300 NO Maximum Displacement 0.956581 0.001800 NO RMS Displacement 0.312652 0.001200 NO Predicted change in Energy=-9.785620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.047094 0.443312 -0.498420 2 6 0 -0.010564 1.146643 -0.742698 3 6 0 -0.773283 2.289545 0.071872 4 6 0 -2.064035 1.993850 -0.133773 5 1 0 -2.743938 0.143522 -1.259297 6 1 0 -0.288455 0.922645 -1.750297 7 1 0 -2.995743 2.503182 -0.169653 8 1 0 -0.187710 2.985019 0.630100 9 6 0 -1.413161 -0.541260 0.367808 10 6 0 1.262680 0.779274 -0.138899 11 8 0 -1.287748 -0.594122 1.571000 12 8 0 1.898154 1.385800 0.697196 13 8 0 -1.074941 -1.612432 -0.454049 14 8 0 1.743132 -0.405883 -0.671477 15 6 0 -0.324289 -2.692020 0.158332 16 6 0 3.005178 -0.884913 -0.134721 17 1 0 0.715297 -2.350949 0.263525 18 1 0 -0.759306 -2.963193 1.125327 19 1 0 -0.416495 -3.497203 -0.576825 20 1 0 3.724465 -0.061337 -0.054885 21 1 0 2.820431 -1.327319 0.849084 22 1 0 3.317951 -1.628116 -0.874674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.168363 0.000000 3 C 2.314391 1.597338 0.000000 4 C 1.592929 2.303321 1.340062 0.000000 5 H 1.074430 2.957103 3.203265 2.269975 0.000000 6 H 2.211282 1.068950 2.328900 2.629318 2.622501 7 H 2.291525 3.328644 2.245731 1.062444 2.611269 8 H 3.345317 2.301213 1.066864 2.255330 4.263594 9 C 1.456573 2.459577 2.917273 2.664958 2.210738 10 C 3.346152 1.456258 2.543715 3.541504 4.208618 11 O 2.436262 3.164595 3.290531 3.194757 3.267290 12 O 4.228801 2.402852 2.888660 4.093796 5.188461 13 O 2.274453 2.971315 3.948799 3.753152 2.552910 14 O 3.888045 2.343259 3.761681 4.532368 4.558637 15 C 3.637264 3.955454 5.002506 5.006937 3.988067 16 C 5.236594 3.686673 4.939294 5.829596 5.947662 17 H 4.002407 3.711134 4.877170 5.172988 4.528540 18 H 3.987384 4.576121 5.357352 5.278250 4.390544 19 H 4.265286 4.664505 5.833915 5.749987 4.374659 20 H 5.810533 3.985317 5.076657 6.143024 6.582766 21 H 5.351981 4.082743 5.157571 5.987835 6.129506 22 H 5.763340 4.335403 5.743014 6.529421 6.327174 6 7 8 9 10 6 H 0.000000 7 H 3.510832 0.000000 8 H 3.151164 2.959193 0.000000 9 C 2.809689 3.473047 3.742349 0.000000 10 C 2.241246 4.594233 2.749600 3.026663 0.000000 11 O 3.785523 3.942133 3.860781 1.210864 3.363727 12 O 3.314512 5.094134 2.629226 3.845369 1.212746 13 O 2.953885 4.550675 4.806154 1.391852 3.359174 14 O 2.656348 5.583138 4.113450 3.325752 1.385305 15 C 4.087781 5.851015 5.698245 2.419772 3.828407 16 C 4.089666 6.891405 5.075023 4.460085 2.409530 17 H 3.972331 6.125525 5.424238 2.795744 3.203104 18 H 4.857021 6.046477 5.996099 2.620519 4.437652 19 H 4.574766 6.543924 6.597592 3.259337 4.615157 20 H 4.466114 7.193826 5.005458 5.177277 2.602704 21 H 4.635115 7.038355 5.262426 4.332761 2.800077 22 H 4.503250 7.578088 5.986236 5.010833 3.249774 11 12 13 14 15 11 O 0.000000 12 O 3.851441 0.000000 13 O 2.276635 4.376534 0.000000 14 O 3.774966 2.259961 3.073202 0.000000 15 C 2.706485 4.675280 1.450517 3.192058 0.000000 16 C 4.628527 2.659648 4.156757 1.452700 3.799588 17 H 2.967848 3.943414 2.065253 2.390389 1.099151 18 H 2.467867 5.114600 2.102049 4.003815 1.094465 19 H 3.714850 5.551977 2.000247 3.772163 1.094202 20 H 5.296191 2.448519 5.059597 2.103468 4.833049 21 H 4.235077 2.869613 4.117446 2.078875 3.496971 22 H 5.316289 3.683787 4.413012 2.003796 3.932545 16 17 18 19 20 16 C 0.000000 17 H 2.747985 0.000000 18 H 4.480883 1.814387 0.000000 19 H 4.327513 1.816876 1.816593 0.000000 20 H 1.096368 3.794575 5.469723 5.406029 0.000000 21 H 1.094407 2.412941 3.945492 4.149615 1.799207 22 H 1.094398 2.931177 4.733547 4.186680 1.814415 21 22 21 H 0.000000 22 H 1.819161 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.054460 0.253829 -0.570536 2 6 0 0.373387 -1.107972 -0.716451 3 6 0 1.498678 -1.888700 0.105543 4 6 0 2.606554 -1.182056 -0.157195 5 1 0 2.589328 0.739244 -1.365952 6 1 0 0.534282 -0.846359 -1.740328 7 1 0 3.654813 -1.346439 -0.211226 8 1 0 1.198152 -2.716938 0.707128 9 6 0 1.144369 1.001314 0.286554 10 6 0 -0.934038 -1.168488 -0.077965 11 8 0 1.037322 1.059955 1.491251 12 8 0 -1.305072 -1.918159 0.800146 13 8 0 0.442357 1.858214 -0.556153 14 8 0 -1.801597 -0.240302 -0.630126 15 6 0 -0.615861 2.644572 0.048673 16 6 0 -3.138084 -0.194948 -0.062603 17 1 0 -1.474597 1.976127 0.203224 18 1 0 -0.275988 3.088256 0.989675 19 1 0 -0.820688 3.401106 -0.714859 20 1 0 -3.532198 -1.209370 0.070233 21 1 0 -3.091325 0.325547 0.898971 22 1 0 -3.702649 0.365849 -0.813922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1637527 0.9216141 0.6101647 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.7283328308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984493 0.017866 -0.011487 -0.174135 Ang= 20.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109301666344 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9972 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 0.018106892 0.094557340 0.014193108 2 6 -0.063102919 0.052220647 0.049561944 3 6 0.048473932 -0.053397361 -0.050578518 4 6 -0.009766709 -0.088632410 -0.012020268 5 1 0.003505643 -0.003948008 -0.005080383 6 1 0.008445165 0.004746573 -0.008043633 7 1 -0.000274880 0.004265028 0.005483920 8 1 -0.002946023 0.005859492 -0.000647831 9 6 -0.012857025 -0.013275521 0.008619413 10 6 0.008233596 -0.005528794 0.001112832 11 8 0.004162984 0.001936165 -0.003587541 12 8 -0.000863047 -0.000468476 -0.001333742 13 8 -0.000589753 0.000296766 0.002035171 14 8 -0.001010622 0.001701566 -0.000019054 15 6 0.000893567 0.000787451 0.000057793 16 6 0.000542744 0.000453749 -0.000101944 17 1 -0.001151363 -0.001244346 0.000124777 18 1 0.000081234 0.000014802 0.000240963 19 1 -0.000080967 -0.000268462 0.000016208 20 1 0.000076382 -0.000000457 -0.000028753 21 1 0.000226214 0.000037966 0.000041005 22 1 -0.000105045 -0.000113711 -0.000045463 ------------------------------------------------------------------- Cartesian Forces: Max 0.094557340 RMS 0.023146505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081646399 RMS 0.013211977 Search for a saddle point. Step number 2 out of a maximum of 93 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 --- -0.12216 0.00032 0.00149 0.00369 0.00683 Eigenvalues --- 0.01174 0.01434 0.01532 0.01913 0.01981 Eigenvalues --- 0.02698 0.03276 0.04322 0.04989 0.05375 Eigenvalues --- 0.05956 0.06010 0.06035 0.06049 0.06323 Eigenvalues --- 0.06413 0.08583 0.08675 0.11197 0.11383 Eigenvalues --- 0.11629 0.12095 0.12533 0.13113 0.13551 Eigenvalues --- 0.14293 0.14362 0.14586 0.14952 0.15041 Eigenvalues --- 0.17703 0.18481 0.21605 0.21927 0.22633 Eigenvalues --- 0.25789 0.25890 0.26242 0.26293 0.26562 Eigenvalues --- 0.26820 0.27200 0.27545 0.27570 0.27719 Eigenvalues --- 0.35831 0.36445 0.42806 0.43807 0.49805 Eigenvalues --- 0.50597 0.52845 0.65708 0.90453 0.90867 Eigenvectors required to have negative eigenvalues: R1 R4 D3 D4 A7 1 -0.36021 -0.34740 -0.31395 -0.29006 0.26996 A10 D9 D10 A9 D6 1 0.25769 -0.25187 -0.24919 -0.19611 0.19567 RFO step: Lambda0=9.213395812D-03 Lambda=-7.67205620D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.15391516 RMS(Int)= 0.00846846 Iteration 2 RMS(Cart)= 0.01621450 RMS(Int)= 0.00048510 Iteration 3 RMS(Cart)= 0.00022626 RMS(Int)= 0.00047734 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00047734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01020 -0.08043 0.00000 -0.16522 -0.16522 2.84498 R2 2.03038 0.00243 0.00000 0.01697 0.01697 2.04735 R3 2.75252 0.00826 0.00000 0.02607 0.02607 2.77859 R4 3.01853 -0.08165 0.00000 -0.17027 -0.17027 2.84826 R5 2.02002 0.00439 0.00000 0.02184 0.02184 2.04187 R6 2.75193 0.00704 0.00000 0.03074 0.03074 2.78267 R7 2.53235 -0.00229 0.00000 0.01420 0.01420 2.54655 R8 2.01608 0.00186 0.00000 0.00349 0.00349 2.01957 R9 2.00773 0.00210 0.00000 0.00594 0.00594 2.01367 R10 2.28820 -0.00322 0.00000 -0.00525 -0.00525 2.28296 R11 2.63022 -0.00135 0.00000 -0.00384 -0.00384 2.62638 R12 2.29176 -0.00161 0.00000 -0.00353 -0.00353 2.28823 R13 2.61785 -0.00181 0.00000 -0.00810 -0.00810 2.60975 R14 2.74108 0.00058 0.00000 -0.00047 -0.00047 2.74061 R15 2.74520 0.00047 0.00000 0.00222 0.00222 2.74742 R16 2.07709 -0.00146 0.00000 -0.00583 -0.00583 2.07127 R17 2.06824 0.00018 0.00000 0.00064 0.00064 2.06888 R18 2.06774 0.00019 0.00000 0.00109 0.00109 2.06883 R19 2.07184 0.00005 0.00000 0.00030 0.00030 2.07214 R20 2.06813 -0.00002 0.00000 -0.00052 -0.00052 2.06761 R21 2.06811 0.00008 0.00000 0.00051 0.00051 2.06862 A1 2.01176 0.00152 0.00000 0.00748 0.00642 2.01818 A2 2.12522 0.00449 0.00000 0.04410 0.04334 2.16856 A3 2.11159 -0.00732 0.00000 -0.07122 -0.07173 2.03986 A4 2.10190 0.00056 0.00000 0.02362 0.02210 2.12401 A5 1.96768 0.00528 0.00000 0.01841 0.01743 1.98511 A6 2.17154 -0.00731 0.00000 -0.06515 -0.06568 2.10586 A7 1.79649 -0.01313 0.00000 -0.07213 -0.07213 1.72436 A8 2.06142 0.01162 0.00000 0.06893 0.06892 2.13034 A9 2.42313 0.00151 0.00000 0.00310 0.00311 2.42624 A10 1.81282 -0.00817 0.00000 -0.05775 -0.05790 1.75492 A11 2.05809 0.00930 0.00000 0.06220 0.06201 2.12010 A12 2.40995 -0.00134 0.00000 -0.00635 -0.00643 2.40352 A13 2.29899 -0.00069 0.00000 0.00354 0.00353 2.30252 A14 1.84919 0.00277 0.00000 -0.00285 -0.00285 1.84634 A15 2.12700 -0.00200 0.00000 -0.00155 -0.00155 2.12545 A16 2.23677 -0.00036 0.00000 -0.01069 -0.01075 2.22602 A17 1.93869 0.00009 0.00000 0.00935 0.00929 1.94798 A18 2.10736 0.00023 0.00000 0.00084 0.00078 2.10814 A19 2.03674 0.00012 0.00000 0.00568 0.00568 2.04242 A20 2.02791 -0.00035 0.00000 -0.00100 -0.00100 2.02691 A21 1.87435 0.00139 0.00000 0.00431 0.00431 1.87866 A22 1.93021 -0.00018 0.00000 -0.00031 -0.00031 1.92989 A23 1.79305 0.00000 0.00000 -0.00161 -0.00161 1.79144 A24 1.94793 -0.00050 0.00000 0.00123 0.00122 1.94915 A25 1.95233 -0.00036 0.00000 -0.00288 -0.00288 1.94945 A26 1.95821 -0.00022 0.00000 -0.00070 -0.00070 1.95751 A27 1.92747 0.00003 0.00000 -0.00021 -0.00021 1.92726 A28 1.89525 0.00036 0.00000 0.00248 0.00248 1.89773 A29 1.79507 -0.00021 0.00000 -0.00146 -0.00146 1.79361 A30 1.92725 -0.00012 0.00000 -0.00119 -0.00119 1.92606 A31 1.95181 0.00002 0.00000 -0.00033 -0.00033 1.95148 A32 1.96224 -0.00006 0.00000 0.00082 0.00082 1.96305 D1 -2.47984 0.00655 0.00000 0.08401 0.08372 -2.39612 D2 0.60165 0.00361 0.00000 0.05860 0.05758 0.65923 D3 0.93900 0.01292 0.00000 0.17281 0.17383 1.11283 D4 -2.26270 0.00998 0.00000 0.14740 0.14769 -2.11501 D5 0.57004 -0.00615 0.00000 -0.09450 -0.09372 0.47631 D6 -2.70910 -0.00562 0.00000 -0.10209 -0.10132 -2.81042 D7 -2.27866 -0.00094 0.00000 -0.01436 -0.01512 -2.29378 D8 0.72539 -0.00041 0.00000 -0.02195 -0.02272 0.70267 D9 0.85000 0.00694 0.00000 0.11330 0.11428 0.96429 D10 -2.34893 0.00696 0.00000 0.11140 0.11225 -2.23668 D11 -2.58587 0.00068 0.00000 0.02293 0.02208 -2.56378 D12 0.49839 0.00070 0.00000 0.02103 0.02005 0.51844 D13 -0.27456 0.00200 0.00000 0.03252 0.03143 -0.24313 D14 2.89613 0.00371 0.00000 0.05277 0.05164 2.94776 D15 2.55901 -0.00287 0.00000 -0.04372 -0.04259 2.51642 D16 -0.55349 -0.00116 0.00000 -0.02347 -0.02238 -0.57587 D17 0.39898 -0.00100 0.00000 0.00366 0.00400 0.40298 D18 -2.66308 0.00239 0.00000 0.03411 0.03387 -2.62922 D19 -2.66575 -0.00137 0.00000 0.00364 0.00388 -2.66186 D20 0.55538 0.00201 0.00000 0.03409 0.03375 0.58912 D21 3.05707 0.00102 0.00000 0.01921 0.01920 3.07627 D22 -0.20531 0.00156 0.00000 0.01305 0.01306 -0.19225 D23 -3.12978 -0.00189 0.00000 -0.02611 -0.02617 3.12724 D24 0.03843 -0.00031 0.00000 -0.00734 -0.00729 0.03115 D25 -1.33426 -0.00028 0.00000 -0.00809 -0.00810 -1.34236 D26 0.79505 -0.00011 0.00000 -0.00402 -0.00402 0.79103 D27 2.88792 -0.00046 0.00000 -0.00590 -0.00589 2.88202 D28 -0.78094 -0.00022 0.00000 -0.00296 -0.00296 -0.78390 D29 1.33462 -0.00012 0.00000 -0.00297 -0.00297 1.33165 D30 -2.86615 -0.00014 0.00000 -0.00167 -0.00167 -2.86782 Item Value Threshold Converged? Maximum Force 0.081646 0.000450 NO RMS Force 0.013212 0.000300 NO Maximum Displacement 0.587726 0.001800 NO RMS Displacement 0.146970 0.001200 NO Predicted change in Energy=-3.497461D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864208 0.492268 -0.525282 2 6 0 -0.068306 1.221670 -0.705300 3 6 0 -0.765712 2.289649 0.097694 4 6 0 -2.041670 1.942393 -0.161740 5 1 0 -2.432926 0.150825 -1.381877 6 1 0 -0.270843 1.078956 -1.757018 7 1 0 -2.989386 2.423371 -0.239031 8 1 0 -0.226619 2.994238 0.693572 9 6 0 -1.373944 -0.539064 0.400990 10 6 0 1.207602 0.777729 -0.119379 11 8 0 -1.424356 -0.633046 1.604361 12 8 0 1.842720 1.316114 0.759824 13 8 0 -0.946302 -1.592644 -0.398195 14 8 0 1.685519 -0.358272 -0.742530 15 6 0 -0.331809 -2.721730 0.273249 16 6 0 2.953895 -0.872306 -0.251882 17 1 0 0.690453 -2.431982 0.542307 18 1 0 -0.915392 -3.010044 1.153533 19 1 0 -0.342590 -3.495738 -0.500917 20 1 0 3.671962 -0.054558 -0.117574 21 1 0 2.780710 -1.386599 0.698192 22 1 0 3.261730 -1.557184 -1.048423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.946714 0.000000 3 C 2.196672 1.507233 0.000000 4 C 1.505497 2.170038 1.347576 0.000000 5 H 1.083411 2.682516 3.089223 2.202620 0.000000 6 H 2.097662 1.080509 2.269500 2.535008 2.382595 7 H 2.253248 3.192835 2.252996 1.065588 2.603884 8 H 3.229111 2.263604 1.068709 2.265468 4.154549 9 C 1.470369 2.455351 2.909218 2.630619 2.185408 10 C 3.111633 1.472525 2.495394 3.451957 3.903890 11 O 2.448506 3.257818 3.353506 3.183250 3.247967 12 O 4.008931 2.409881 2.861835 4.041038 4.921985 13 O 2.281569 2.964043 3.917999 3.708400 2.493465 14 O 3.656662 2.360827 3.704861 4.418407 4.198754 15 C 3.649066 4.071535 5.033191 4.986671 3.925011 16 C 5.015070 3.704595 4.894450 5.734660 5.598351 17 H 4.027068 3.934642 4.961038 5.205318 4.486521 18 H 3.998107 4.698959 5.405917 5.246435 4.326928 19 H 4.268502 4.729793 5.831644 5.707468 4.294534 20 H 5.578030 3.995471 5.023405 6.052714 6.237812 21 H 5.157741 4.109714 5.143200 5.922586 5.819997 22 H 5.545194 4.350737 5.686124 6.415552 5.954629 6 7 8 9 10 6 H 0.000000 7 H 3.391491 0.000000 8 H 3.110572 2.971282 0.000000 9 C 2.914072 3.434429 3.726416 0.000000 10 C 2.226747 4.509674 2.762389 2.944334 0.000000 11 O 3.944669 3.897319 3.926996 1.208088 3.448009 12 O 3.295131 5.056973 2.665080 3.730599 1.210880 13 O 3.072473 4.508647 4.769631 1.389822 3.214919 14 O 2.631000 5.463130 4.118007 3.271183 1.381021 15 C 4.309398 5.813537 5.732366 2.422064 3.843196 16 C 4.058546 6.795899 5.095068 4.389474 2.406182 17 H 4.305539 6.142162 5.505249 2.804433 3.317757 18 H 5.060303 5.980191 6.061136 2.623420 4.524890 19 H 4.744551 6.489220 6.600003 3.258689 4.561928 20 H 4.417957 7.108336 5.015182 5.095568 2.601110 21 H 4.628066 6.977698 5.313735 4.250622 2.797750 22 H 4.464350 7.454958 5.993211 4.962544 3.245672 11 12 13 14 15 11 O 0.000000 12 O 3.896955 0.000000 13 O 2.271474 4.192913 0.000000 14 O 3.905730 2.255072 2.927238 0.000000 15 C 2.707050 4.611889 1.450267 3.269152 0.000000 16 C 4.761509 2.654702 3.968857 1.453872 3.806834 17 H 2.972633 3.927246 2.065913 2.634623 1.096068 18 H 2.472329 5.145661 2.101865 4.170334 1.094803 19 H 3.714488 5.433136 1.999197 3.743701 1.094778 20 H 5.410376 2.448407 4.875737 2.104463 4.826669 21 H 4.367100 2.861517 3.890390 2.081485 3.413345 22 H 5.463580 3.679564 4.258120 2.003847 4.002063 16 17 18 19 20 16 C 0.000000 17 H 2.861205 0.000000 18 H 4.638587 1.812868 0.000000 19 H 4.220335 1.813028 1.816922 0.000000 20 H 1.096527 3.870011 5.603072 5.301443 0.000000 21 H 1.094134 2.342285 4.062521 3.954912 1.798370 22 H 1.094668 3.147564 4.940421 4.129028 1.814568 21 22 21 H 0.000000 22 H 1.819655 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.866919 0.233344 -0.651618 2 6 0 0.504704 -1.157363 -0.652363 3 6 0 1.604792 -1.790942 0.160124 4 6 0 2.623690 -0.992497 -0.214435 5 1 0 2.213927 0.696556 -1.567478 6 1 0 0.586902 -1.037042 -1.723002 7 1 0 3.680169 -1.065696 -0.332645 8 1 0 1.418198 -2.597107 0.836451 9 6 0 1.047529 1.063176 0.243906 10 6 0 -0.815184 -1.203837 -0.001161 11 8 0 1.109361 1.272134 1.432177 12 8 0 -1.143496 -1.871495 0.954179 13 8 0 0.200458 1.790232 -0.584023 14 8 0 -1.733397 -0.406098 -0.655162 15 6 0 -0.782952 2.638718 0.061150 16 6 0 -3.078538 -0.393627 -0.103631 17 1 0 -1.591963 1.993714 0.422862 18 1 0 -0.324469 3.207968 0.876221 19 1 0 -1.115850 3.284899 -0.757487 20 1 0 -3.404336 -1.413422 0.133527 21 1 0 -3.083003 0.226626 0.797699 22 1 0 -3.668746 0.043498 -0.915343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1599616 0.9507144 0.6274194 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.2704480294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999197 0.021256 -0.011297 -0.032034 Ang= 4.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141623364170 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 0.9964 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 0.026389021 0.042846399 -0.001212205 2 6 -0.039687494 0.003963917 0.023764654 3 6 0.022249597 -0.009286891 -0.027469173 4 6 -0.013256865 -0.034710953 0.006532949 5 1 0.002082504 -0.004932260 -0.005048662 6 1 0.014903685 0.008672160 -0.011318589 7 1 -0.000577442 0.004276128 0.007214597 8 1 -0.003815320 0.006285966 -0.000935500 9 6 -0.019632940 -0.017035479 0.009750536 10 6 0.008298420 -0.005009287 -0.000488094 11 8 0.005399101 0.002840284 -0.002370503 12 8 -0.000525849 0.000018358 -0.000032806 13 8 -0.000667221 0.000939518 0.001714705 14 8 -0.001258601 0.001229685 -0.000506471 15 6 0.000389847 0.000678798 0.000206822 16 6 0.000383903 0.000468465 -0.000212000 17 1 -0.000388377 -0.000838316 0.000365875 18 1 0.000133592 0.000043450 0.000279607 19 1 -0.000180198 -0.000274218 -0.000017903 20 1 0.000012088 0.000007342 -0.000104080 21 1 0.000018571 -0.000024953 -0.000166143 22 1 -0.000270022 -0.000158113 0.000052383 ------------------------------------------------------------------- Cartesian Forces: Max 0.042846399 RMS 0.011659059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022667100 RMS 0.005861792 Search for a saddle point. Step number 3 out of a maximum of 93 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 --- -0.15624 0.00033 0.00149 0.00371 0.00800 Eigenvalues --- 0.01167 0.01435 0.01556 0.01910 0.01932 Eigenvalues --- 0.02711 0.03383 0.04493 0.04997 0.05380 Eigenvalues --- 0.06010 0.06034 0.06047 0.06123 0.06357 Eigenvalues --- 0.07613 0.08594 0.08671 0.11194 0.11383 Eigenvalues --- 0.11728 0.12495 0.12514 0.13504 0.13859 Eigenvalues --- 0.14314 0.14367 0.14945 0.14967 0.17078 Eigenvalues --- 0.18230 0.19910 0.21609 0.21928 0.24372 Eigenvalues --- 0.25790 0.25891 0.26249 0.26295 0.26567 Eigenvalues --- 0.26893 0.27472 0.27547 0.27710 0.27744 Eigenvalues --- 0.35837 0.36473 0.42821 0.43798 0.49817 Eigenvalues --- 0.50598 0.52851 0.66260 0.90455 0.90866 Eigenvectors required to have negative eigenvalues: D3 D4 D9 D10 R1 1 0.37099 0.33268 0.28821 0.27781 0.27467 A7 R4 A10 D6 D1 1 -0.26478 0.26250 -0.25692 -0.22040 0.19024 RFO step: Lambda0=2.332574468D-03 Lambda=-2.06513784D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.11581345 RMS(Int)= 0.00307967 Iteration 2 RMS(Cart)= 0.00653418 RMS(Int)= 0.00064724 Iteration 3 RMS(Cart)= 0.00002451 RMS(Int)= 0.00064713 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00064713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84498 -0.02267 0.00000 -0.13281 -0.13281 2.71216 R2 2.04735 0.00445 0.00000 0.01504 0.01504 2.06239 R3 2.77859 0.01084 0.00000 0.03317 0.03317 2.81176 R4 2.84826 -0.02074 0.00000 -0.13635 -0.13635 2.71191 R5 2.04187 0.00708 0.00000 0.03053 0.03053 2.07240 R6 2.78267 0.00624 0.00000 0.01896 0.01896 2.80163 R7 2.54655 -0.00147 0.00000 0.04902 0.04902 2.59557 R8 2.01957 0.00170 0.00000 0.01185 0.01185 2.03142 R9 2.01367 0.00192 0.00000 0.01243 0.01243 2.02610 R10 2.28296 -0.00281 0.00000 -0.00321 -0.00321 2.27975 R11 2.62638 -0.00210 0.00000 -0.01462 -0.01462 2.61176 R12 2.28823 -0.00029 0.00000 -0.00388 -0.00388 2.28435 R13 2.60975 -0.00122 0.00000 -0.00146 -0.00146 2.60829 R14 2.74061 0.00067 0.00000 0.00367 0.00367 2.74428 R15 2.74742 -0.00012 0.00000 -0.00161 -0.00161 2.74581 R16 2.07127 -0.00049 0.00000 -0.00081 -0.00081 2.07046 R17 2.06888 0.00014 0.00000 0.00068 0.00068 2.06956 R18 2.06883 0.00021 0.00000 0.00026 0.00026 2.06909 R19 2.07214 0.00000 0.00000 -0.00051 -0.00051 2.07162 R20 2.06761 -0.00014 0.00000 -0.00052 -0.00052 2.06710 R21 2.06862 -0.00002 0.00000 0.00033 0.00033 2.06895 A1 2.01818 0.00551 0.00000 0.05571 0.05399 2.07217 A2 2.16856 -0.00316 0.00000 -0.03509 -0.03612 2.13244 A3 2.03986 -0.00535 0.00000 -0.04687 -0.04745 1.99240 A4 2.12401 0.00056 0.00000 0.01092 0.01043 2.13444 A5 1.98511 0.00708 0.00000 0.05805 0.05782 2.04293 A6 2.10586 -0.01042 0.00000 -0.08829 -0.08834 2.01752 A7 1.72436 -0.00769 0.00000 0.04666 0.04644 1.77080 A8 2.13034 0.00983 0.00000 0.05029 0.04991 2.18025 A9 2.42624 -0.00222 0.00000 -0.09933 -0.09935 2.32688 A10 1.75492 -0.00940 0.00000 0.03061 0.03042 1.78534 A11 2.12010 0.01093 0.00000 0.05858 0.05821 2.17831 A12 2.40352 -0.00180 0.00000 -0.09239 -0.09236 2.31115 A13 2.30252 -0.00161 0.00000 -0.02390 -0.02426 2.27826 A14 1.84634 0.00378 0.00000 0.02645 0.02613 1.87246 A15 2.12545 -0.00186 0.00000 0.00339 0.00309 2.12854 A16 2.22602 0.00087 0.00000 0.01825 0.01824 2.24427 A17 1.94798 -0.00266 0.00000 -0.02742 -0.02743 1.92055 A18 2.10814 0.00175 0.00000 0.00954 0.00953 2.11767 A19 2.04242 -0.00142 0.00000 -0.00407 -0.00407 2.03835 A20 2.02691 0.00061 0.00000 0.00459 0.00459 2.03150 A21 1.87866 0.00135 0.00000 0.00507 0.00507 1.88373 A22 1.92989 -0.00019 0.00000 -0.00025 -0.00025 1.92964 A23 1.79144 0.00001 0.00000 0.00000 0.00000 1.79144 A24 1.94915 -0.00066 0.00000 -0.00507 -0.00507 1.94408 A25 1.94945 -0.00017 0.00000 0.00153 0.00153 1.95098 A26 1.95751 -0.00020 0.00000 -0.00054 -0.00054 1.95697 A27 1.92726 0.00007 0.00000 0.00033 0.00033 1.92760 A28 1.89773 0.00004 0.00000 0.00007 0.00007 1.89781 A29 1.79361 -0.00031 0.00000 -0.00083 -0.00083 1.79278 A30 1.92606 0.00013 0.00000 0.00208 0.00208 1.92814 A31 1.95148 0.00017 0.00000 0.00129 0.00129 1.95277 A32 1.96305 -0.00012 0.00000 -0.00317 -0.00317 1.95989 D1 -2.39612 0.00645 0.00000 -0.03029 -0.03037 -2.42649 D2 0.65923 0.00355 0.00000 -0.06614 -0.06818 0.59105 D3 1.11283 0.01678 0.00000 0.05982 0.06186 1.17468 D4 -2.11501 0.01388 0.00000 0.02397 0.02405 -2.09096 D5 0.47631 -0.00849 0.00000 -0.03072 -0.02923 0.44708 D6 -2.81042 -0.00607 0.00000 0.01897 0.02013 -2.79029 D7 -2.29378 -0.00012 0.00000 0.04084 0.03968 -2.25410 D8 0.70267 0.00231 0.00000 0.09053 0.08905 0.79171 D9 0.96429 0.01274 0.00000 0.05854 0.06004 1.02433 D10 -2.23668 0.01142 0.00000 0.02271 0.02196 -2.21472 D11 -2.56378 0.00297 0.00000 -0.01300 -0.01225 -2.57604 D12 0.51844 0.00164 0.00000 -0.04884 -0.05033 0.46810 D13 -0.24313 0.00354 0.00000 0.03828 0.03784 -0.20530 D14 2.94776 0.00459 0.00000 0.02926 0.02880 2.97656 D15 2.51642 -0.00348 0.00000 -0.00862 -0.00816 2.50827 D16 -0.57587 -0.00243 0.00000 -0.01764 -0.01719 -0.59306 D17 0.40298 -0.00035 0.00000 -0.04080 -0.03890 0.36408 D18 -2.62922 0.00238 0.00000 -0.01035 -0.01024 -2.63946 D19 -2.66186 0.00069 0.00000 -0.00566 -0.00577 -2.66763 D20 0.58912 0.00342 0.00000 0.02479 0.02289 0.61202 D21 3.07627 -0.00017 0.00000 -0.02009 -0.02049 3.05578 D22 -0.19225 0.00191 0.00000 0.02028 0.02068 -0.17158 D23 3.12724 -0.00129 0.00000 0.00604 0.00602 3.13326 D24 0.03115 -0.00031 0.00000 -0.00266 -0.00264 0.02851 D25 -1.34236 -0.00007 0.00000 0.00655 0.00655 -1.33581 D26 0.79103 -0.00013 0.00000 0.00342 0.00342 0.79445 D27 2.88202 -0.00046 0.00000 0.00267 0.00267 2.88469 D28 -0.78390 -0.00024 0.00000 -0.00269 -0.00269 -0.78659 D29 1.33165 -0.00001 0.00000 0.00013 0.00013 1.33179 D30 -2.86782 -0.00030 0.00000 -0.00389 -0.00389 -2.87171 Item Value Threshold Converged? Maximum Force 0.022667 0.000450 NO RMS Force 0.005862 0.000300 NO Maximum Displacement 0.305229 0.001800 NO RMS Displacement 0.119075 0.001200 NO Predicted change in Energy=-9.378852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898139 0.492226 -0.581183 2 6 0 -0.012299 1.238051 -0.643930 3 6 0 -0.747335 2.226516 0.092358 4 6 0 -2.043257 1.863002 -0.181491 5 1 0 -2.483826 0.127591 -1.426818 6 1 0 -0.124716 1.110849 -1.727378 7 1 0 -2.954924 2.424264 -0.239740 8 1 0 -0.309190 2.958440 0.746497 9 6 0 -1.476894 -0.570547 0.371167 10 6 0 1.289378 0.807111 -0.080099 11 8 0 -1.585877 -0.636428 1.570818 12 8 0 1.922996 1.305640 0.820599 13 8 0 -0.998611 -1.628163 -0.379070 14 8 0 1.768443 -0.284079 -0.776438 15 6 0 -0.426131 -2.743986 0.353133 16 6 0 3.049387 -0.815517 -0.342819 17 1 0 0.572898 -2.448068 0.691951 18 1 0 -1.068081 -3.020712 1.196169 19 1 0 -0.380914 -3.531169 -0.406561 20 1 0 3.764601 -0.001781 -0.175248 21 1 0 2.899004 -1.388202 0.576934 22 1 0 3.344012 -1.450994 -1.184274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.028936 0.000000 3 C 2.187640 1.435081 0.000000 4 C 1.435214 2.174673 1.373518 0.000000 5 H 1.091369 2.820368 3.119099 2.180961 0.000000 6 H 2.200337 1.096667 2.223467 2.576102 2.573428 7 H 2.228486 3.198360 2.241170 1.072168 2.627888 8 H 3.220202 2.231853 1.074980 2.251252 4.179240 9 C 1.487919 2.538993 2.904057 2.558975 2.175788 10 C 3.241991 1.482559 2.488504 3.497377 4.063554 11 O 2.449995 3.300747 3.329481 3.086573 3.221158 12 O 4.150627 2.427917 2.917021 4.128680 5.085151 13 O 2.312152 3.042720 3.891520 3.649459 2.527114 14 O 3.752945 2.346376 3.658829 4.415085 4.321371 15 C 3.675979 4.125774 4.987691 4.911747 3.955791 16 C 5.122989 3.698883 4.884510 5.756346 5.716725 17 H 4.046259 3.964152 4.894308 5.117859 4.524019 18 H 4.023519 4.757909 5.371655 5.167163 4.335458 19 H 4.303507 4.789330 5.790865 5.648993 4.341622 20 H 5.698724 4.002727 5.039294 6.099892 6.373853 21 H 5.281082 4.106507 5.157207 5.964183 5.940329 22 H 5.623163 4.334485 5.647387 6.403968 6.042718 6 7 8 9 10 6 H 0.000000 7 H 3.456617 0.000000 8 H 3.093167 2.873659 0.000000 9 C 3.009878 3.395095 3.736061 0.000000 10 C 2.192134 4.544752 2.804799 3.123115 0.000000 11 O 4.008250 3.810544 3.902885 1.206392 3.616134 12 O 3.274638 5.115637 2.778469 3.909133 1.208825 13 O 3.175502 4.502081 4.772748 1.382086 3.354823 14 O 2.536565 5.471139 4.141234 3.454167 1.380249 15 C 4.390801 5.784211 5.717173 2.414181 3.967487 16 C 3.962679 6.823383 5.168114 4.588792 2.408231 17 H 4.359553 6.087133 5.478264 2.798148 3.421344 18 H 5.148481 5.938835 6.043871 2.617454 4.673190 19 H 4.833066 6.490034 6.591639 3.251356 4.660164 20 H 4.332880 7.144360 5.119404 5.300504 2.605780 21 H 4.549505 7.033514 5.405049 4.456387 2.800355 22 H 4.346271 7.455626 6.042918 5.141568 3.246499 11 12 13 14 15 11 O 0.000000 12 O 4.080030 0.000000 13 O 2.265057 4.310707 0.000000 14 O 4.109163 2.258677 3.101781 0.000000 15 C 2.696214 4.704933 1.452211 3.484713 0.000000 16 C 5.017943 2.668634 4.128922 1.453021 4.035166 17 H 2.952076 3.991195 2.070982 2.875472 1.095638 18 H 2.468458 5.273037 2.103663 4.407517 1.095165 19 H 3.706952 5.496239 2.000934 3.911539 1.094914 20 H 5.663845 2.468314 5.037346 2.103752 5.035982 21 H 4.654796 2.875543 4.020315 2.080595 3.597883 22 H 5.705949 3.692944 4.420194 2.002608 4.271934 16 17 18 19 20 16 C 0.000000 17 H 3.141492 0.000000 18 H 4.917816 1.809687 0.000000 19 H 4.375591 1.813723 1.817006 0.000000 20 H 1.096256 4.113797 5.860849 5.449347 0.000000 21 H 1.093860 2.558773 4.334317 4.039484 1.799222 22 H 1.094843 3.491912 5.253293 4.336708 1.815281 21 22 21 H 0.000000 22 H 1.817644 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.892759 -0.209008 -0.721942 2 6 0 0.169542 -1.270589 -0.579995 3 6 0 1.118046 -2.057070 0.155699 4 6 0 2.306479 -1.498759 -0.247371 5 1 0 2.343785 0.183409 -1.634998 6 1 0 0.181487 -1.211366 -1.674996 7 1 0 3.296939 -1.897711 -0.344173 8 1 0 0.863638 -2.799812 0.889997 9 6 0 1.357280 0.836903 0.190875 10 6 0 -1.145250 -1.027002 0.060293 11 8 0 1.536531 1.014471 1.370586 12 8 0 -1.615707 -1.554821 1.040771 13 8 0 0.647562 1.734343 -0.584408 14 8 0 -1.857921 -0.092497 -0.663508 15 6 0 -0.061199 2.789069 0.118535 16 6 0 -3.179310 0.243125 -0.160955 17 1 0 -0.965641 2.353285 0.557281 18 1 0 0.578849 3.237343 0.885853 19 1 0 -0.298469 3.494676 -0.684371 20 1 0 -3.725233 -0.665778 0.117689 21 1 0 -3.068960 0.903517 0.704050 22 1 0 -3.640204 0.750458 -1.014694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1495555 0.9004866 0.6034083 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.8352964336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993134 0.005961 -0.006943 0.116620 Ang= 13.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.148338888972 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9963 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 0.006419397 0.000004306 0.004648644 2 6 -0.005142444 -0.003650940 -0.002206272 3 6 0.003887649 0.004910013 -0.002889400 4 6 -0.007232202 -0.000966800 0.002800452 5 1 0.003373122 -0.002113712 -0.003504065 6 1 0.005346262 0.002256098 -0.001141425 7 1 -0.000436670 0.001923286 0.003143583 8 1 -0.001824083 0.002983022 0.000035935 9 6 -0.007405176 -0.004025350 -0.001323820 10 6 0.001698497 -0.003606963 -0.000890043 11 8 0.002558309 0.001718587 0.000982376 12 8 0.000052934 0.000442829 0.000883227 13 8 -0.000132702 -0.000536142 -0.000295361 14 8 -0.000512442 0.000895455 -0.000175037 15 6 -0.000133257 0.000242371 -0.000120479 16 6 0.000195698 0.000244786 -0.000038517 17 1 -0.000475007 -0.000450842 0.000073588 18 1 0.000080296 0.000045707 0.000146954 19 1 -0.000105651 -0.000134855 0.000028921 20 1 -0.000038932 -0.000009750 -0.000088899 21 1 -0.000037453 -0.000030060 -0.000129597 22 1 -0.000136146 -0.000141046 0.000059236 ------------------------------------------------------------------- Cartesian Forces: Max 0.007405176 RMS 0.002487475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005457320 RMS 0.001906926 Search for a saddle point. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.15381 0.00032 0.00149 0.00360 0.00889 Eigenvalues --- 0.01318 0.01444 0.01561 0.01907 0.02196 Eigenvalues --- 0.02977 0.03666 0.04406 0.04997 0.05393 Eigenvalues --- 0.06010 0.06034 0.06047 0.06125 0.06335 Eigenvalues --- 0.07876 0.08576 0.08717 0.11209 0.11385 Eigenvalues --- 0.11726 0.12480 0.12732 0.13557 0.13858 Eigenvalues --- 0.14317 0.14367 0.14945 0.14969 0.17253 Eigenvalues --- 0.18299 0.21011 0.21633 0.21929 0.25287 Eigenvalues --- 0.25836 0.25894 0.26280 0.26295 0.26720 Eigenvalues --- 0.26915 0.27504 0.27548 0.27716 0.27998 Eigenvalues --- 0.35864 0.36478 0.43155 0.43861 0.49869 Eigenvalues --- 0.50599 0.52861 0.67972 0.90455 0.90950 Eigenvectors required to have negative eigenvalues: D3 D4 D9 D10 A7 1 -0.38644 -0.33983 -0.30065 -0.28592 0.26518 A10 R1 R4 D6 D1 1 0.25952 -0.25409 -0.24228 0.21659 -0.18632 RFO step: Lambda0=7.223135993D-04 Lambda=-2.00691129D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08679954 RMS(Int)= 0.00160279 Iteration 2 RMS(Cart)= 0.00341579 RMS(Int)= 0.00024747 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00024745 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71216 0.00526 0.00000 -0.02294 -0.02294 2.68922 R2 2.06239 0.00161 0.00000 0.00598 0.00598 2.06837 R3 2.81176 0.00033 0.00000 -0.00195 -0.00195 2.80981 R4 2.71191 0.00512 0.00000 -0.03286 -0.03286 2.67905 R5 2.07240 0.00032 0.00000 0.00390 0.00390 2.07630 R6 2.80163 0.00157 0.00000 0.00506 0.00506 2.80669 R7 2.59557 0.00312 0.00000 0.02839 0.02839 2.62396 R8 2.03142 0.00131 0.00000 0.00804 0.00804 2.03946 R9 2.02610 0.00121 0.00000 0.00778 0.00778 2.03388 R10 2.27975 0.00065 0.00000 0.00241 0.00241 2.28216 R11 2.61176 0.00046 0.00000 -0.00209 -0.00209 2.60967 R12 2.28435 0.00087 0.00000 -0.00101 -0.00101 2.28334 R13 2.60829 -0.00075 0.00000 -0.00152 -0.00152 2.60677 R14 2.74428 0.00004 0.00000 0.00029 0.00029 2.74457 R15 2.74581 -0.00010 0.00000 -0.00128 -0.00128 2.74453 R16 2.07046 -0.00053 0.00000 -0.00400 -0.00400 2.06646 R17 2.06956 0.00005 0.00000 0.00100 0.00100 2.07056 R18 2.06909 0.00007 0.00000 0.00031 0.00031 2.06940 R19 2.07162 -0.00005 0.00000 -0.00111 -0.00111 2.07052 R20 2.06710 -0.00009 0.00000 -0.00008 -0.00008 2.06702 R21 2.06895 0.00000 0.00000 0.00037 0.00037 2.06933 A1 2.07217 0.00129 0.00000 0.03432 0.03423 2.10640 A2 2.13244 0.00171 0.00000 -0.00382 -0.00401 2.12843 A3 1.99240 -0.00354 0.00000 -0.01647 -0.01674 1.97566 A4 2.13444 0.00048 0.00000 0.01053 0.01016 2.14460 A5 2.04293 0.00296 0.00000 0.04554 0.04499 2.08792 A6 2.01752 -0.00390 0.00000 -0.03353 -0.03424 1.98328 A7 1.77080 0.00065 0.00000 0.03790 0.03781 1.80860 A8 2.18025 0.00271 0.00000 0.03374 0.03355 2.21380 A9 2.32688 -0.00335 0.00000 -0.07418 -0.07418 2.25271 A10 1.78534 0.00082 0.00000 0.03087 0.03082 1.81616 A11 2.17831 0.00244 0.00000 0.03183 0.03171 2.21002 A12 2.31115 -0.00330 0.00000 -0.06515 -0.06513 2.24602 A13 2.27826 -0.00092 0.00000 -0.00847 -0.00864 2.26963 A14 1.87246 0.00082 0.00000 0.01301 0.01285 1.88531 A15 2.12854 0.00011 0.00000 -0.00177 -0.00193 2.12660 A16 2.24427 0.00015 0.00000 0.01462 0.01460 2.25887 A17 1.92055 -0.00116 0.00000 -0.02299 -0.02301 1.89755 A18 2.11767 0.00100 0.00000 0.00876 0.00874 2.12641 A19 2.03835 -0.00026 0.00000 -0.00407 -0.00407 2.03428 A20 2.03150 0.00042 0.00000 0.00270 0.00270 2.03419 A21 1.88373 0.00059 0.00000 0.00717 0.00717 1.89090 A22 1.92964 -0.00009 0.00000 -0.00113 -0.00113 1.92852 A23 1.79144 0.00005 0.00000 0.00021 0.00020 1.79164 A24 1.94408 -0.00033 0.00000 -0.00697 -0.00697 1.93711 A25 1.95098 -0.00006 0.00000 0.00232 0.00230 1.95328 A26 1.95697 -0.00010 0.00000 -0.00061 -0.00062 1.95635 A27 1.92760 0.00002 0.00000 -0.00164 -0.00164 1.92596 A28 1.89781 -0.00005 0.00000 0.00173 0.00173 1.89954 A29 1.79278 -0.00011 0.00000 -0.00155 -0.00155 1.79123 A30 1.92814 0.00013 0.00000 0.00270 0.00270 1.93084 A31 1.95277 0.00011 0.00000 0.00236 0.00236 1.95513 A32 1.95989 -0.00011 0.00000 -0.00396 -0.00396 1.95593 D1 -2.42649 0.00320 0.00000 0.02372 0.02423 -2.40226 D2 0.59105 0.00260 0.00000 0.00016 0.00009 0.59115 D3 1.17468 0.00546 0.00000 -0.00774 -0.00768 1.16701 D4 -2.09096 0.00486 0.00000 -0.03131 -0.03182 -2.12278 D5 0.44708 -0.00279 0.00000 -0.05247 -0.05264 0.39444 D6 -2.79029 -0.00271 0.00000 -0.01859 -0.01882 -2.80911 D7 -2.25410 -0.00171 0.00000 -0.09478 -0.09455 -2.34865 D8 0.79171 -0.00164 0.00000 -0.06090 -0.06072 0.73099 D9 1.02433 0.00426 0.00000 -0.01966 -0.01960 1.00472 D10 -2.21472 0.00400 0.00000 -0.04811 -0.04898 -2.26369 D11 -2.57604 0.00218 0.00000 0.02735 0.02822 -2.54782 D12 0.46810 0.00191 0.00000 -0.00110 -0.00116 0.46695 D13 -0.20530 0.00069 0.00000 0.05357 0.05393 -0.15136 D14 2.97656 0.00106 0.00000 0.04220 0.04254 3.01909 D15 2.50827 -0.00025 0.00000 0.10736 0.10702 2.61529 D16 -0.59306 0.00013 0.00000 0.09598 0.09563 -0.49744 D17 0.36408 0.00146 0.00000 -0.01152 -0.01078 0.35330 D18 -2.63946 0.00147 0.00000 0.00339 0.00356 -2.63590 D19 -2.66763 0.00120 0.00000 0.01026 0.01009 -2.65754 D20 0.61202 0.00121 0.00000 0.02517 0.02443 0.63645 D21 3.05578 0.00106 0.00000 0.03545 0.03537 3.09116 D22 -0.17158 0.00105 0.00000 0.06524 0.06531 -0.10626 D23 3.13326 -0.00043 0.00000 0.01641 0.01639 -3.13354 D24 0.02851 -0.00007 0.00000 0.00577 0.00579 0.03430 D25 -1.33581 -0.00004 0.00000 0.01377 0.01378 -1.32203 D26 0.79445 -0.00012 0.00000 0.00910 0.00910 0.80355 D27 2.88469 -0.00026 0.00000 0.00797 0.00796 2.89265 D28 -0.78659 -0.00013 0.00000 -0.04017 -0.04017 -0.82676 D29 1.33179 0.00000 0.00000 -0.03674 -0.03674 1.29505 D30 -2.87171 -0.00021 0.00000 -0.04129 -0.04129 -2.91301 Item Value Threshold Converged? Maximum Force 0.005457 0.000450 NO RMS Force 0.001907 0.000300 NO Maximum Displacement 0.231515 0.001800 NO RMS Displacement 0.088481 0.001200 NO Predicted change in Energy=-7.169479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922577 0.466934 -0.589663 2 6 0 0.043849 1.269853 -0.618465 3 6 0 -0.744554 2.223559 0.073424 4 6 0 -2.047961 1.829339 -0.198170 5 1 0 -2.490364 0.075424 -1.439569 6 1 0 -0.041355 1.097648 -1.700268 7 1 0 -2.935725 2.435039 -0.256377 8 1 0 -0.391604 2.985156 0.751762 9 6 0 -1.493180 -0.589575 0.364406 10 6 0 1.346673 0.841640 -0.048187 11 8 0 -1.542802 -0.613715 1.570814 12 8 0 1.954372 1.287082 0.896403 13 8 0 -1.055411 -1.674931 -0.368712 14 8 0 1.844445 -0.194730 -0.810439 15 6 0 -0.528641 -2.798424 0.386036 16 6 0 3.118121 -0.754048 -0.393057 17 1 0 0.473124 -2.537040 0.738086 18 1 0 -1.189317 -3.039758 1.226163 19 1 0 -0.503426 -3.598630 -0.361115 20 1 0 3.838726 0.046736 -0.193147 21 1 0 2.960231 -1.362681 0.501971 22 1 0 3.407902 -1.360832 -1.257323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.124227 0.000000 3 C 2.216564 1.417691 0.000000 4 C 1.423073 2.205753 1.388540 0.000000 5 H 1.094532 2.919436 3.154597 2.193857 0.000000 6 H 2.273816 1.098731 2.215434 2.611157 2.666562 7 H 2.238523 3.219725 2.225921 1.076283 2.676952 8 H 3.238015 2.238171 1.079234 2.231995 4.203958 9 C 1.486890 2.604989 2.925549 2.544685 2.165854 10 C 3.334906 1.485239 2.509526 3.538586 4.152816 11 O 2.445341 3.295184 3.305980 3.058268 3.230354 12 O 4.232230 2.438282 2.972959 4.184591 5.165322 13 O 2.321289 3.153174 3.935777 3.646115 2.503910 14 O 3.831056 2.328949 3.651336 4.429735 4.388548 15 C 3.682066 4.229379 5.036334 4.905693 3.929401 16 C 5.190191 3.687565 4.899389 5.779298 5.765268 17 H 4.065237 4.064104 4.958610 5.128129 4.511031 18 H 4.016439 4.847277 5.406397 5.145299 4.301535 19 H 4.312195 4.905901 5.843359 5.645794 4.313891 20 H 5.790199 4.009738 5.080953 6.150674 6.450719 21 H 5.327379 4.085449 5.173993 5.980065 5.962106 22 H 5.674548 4.318042 5.644611 6.408232 6.073350 6 7 8 9 10 6 H 0.000000 7 H 3.500117 0.000000 8 H 3.114131 2.791331 0.000000 9 C 3.036017 3.408019 3.760614 0.000000 10 C 2.172909 4.573970 2.873359 3.206771 0.000000 11 O 3.985359 3.817560 3.866262 1.207669 3.617775 12 O 3.280474 5.153616 2.899652 3.961121 1.208291 13 O 3.238603 4.521068 4.838648 1.380979 3.493691 14 O 2.453218 5.483858 4.189518 3.560324 1.379444 15 C 4.446289 5.796195 5.796752 2.410356 4.117696 16 C 3.888427 6.843830 5.254563 4.675992 2.408980 17 H 4.406950 6.109891 5.589507 2.792599 3.577260 18 H 5.196147 5.934750 6.095981 2.615025 4.808375 19 H 4.905289 6.506320 6.678116 3.249678 4.820455 20 H 4.293118 7.183396 5.236684 5.398610 2.619774 21 H 4.462353 7.054082 5.495533 4.522111 2.786624 22 H 4.258837 7.460036 6.112306 5.219717 3.249854 11 12 13 14 15 11 O 0.000000 12 O 4.037089 0.000000 13 O 2.263955 4.408268 0.000000 14 O 4.161653 2.262998 3.285617 0.000000 15 C 2.684245 4.808033 1.452366 3.720525 0.000000 16 C 5.059713 2.680155 4.273989 1.452341 4.252685 17 H 2.908018 4.104030 2.074765 3.124878 1.093523 18 H 2.475766 5.358457 2.103404 4.630944 1.095695 19 H 3.704371 5.611800 2.001339 4.159438 1.095080 20 H 5.701632 2.505267 5.191102 2.101550 5.244453 21 H 4.688356 2.861568 4.120797 2.081228 3.774523 22 H 5.750305 3.709815 4.561737 2.000974 4.501518 16 17 18 19 20 16 C 0.000000 17 H 3.384457 0.000000 18 H 5.138128 1.804066 0.000000 19 H 4.605244 1.813523 1.817206 0.000000 20 H 1.095669 4.344004 6.068122 5.671966 0.000000 21 H 1.093818 2.760538 4.533849 4.212043 1.800389 22 H 1.095041 3.738722 5.488252 4.594498 1.816406 21 22 21 H 0.000000 22 H 1.815359 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.884147 -0.413909 -0.735867 2 6 0 -0.033155 -1.310206 -0.554367 3 6 0 0.856083 -2.176073 0.130744 4 6 0 2.111711 -1.739145 -0.269924 5 1 0 2.362699 -0.054030 -1.652097 6 1 0 -0.041389 -1.207676 -1.648273 7 1 0 3.023201 -2.304173 -0.361104 8 1 0 0.597767 -2.906080 0.882482 9 6 0 1.474540 0.682922 0.180661 10 6 0 -1.308719 -0.907303 0.091032 11 8 0 1.616239 0.790948 1.375113 12 8 0 -1.816796 -1.316437 1.108104 13 8 0 0.924192 1.693993 -0.582199 14 8 0 -1.918461 0.050106 -0.692835 15 6 0 0.398623 2.839433 0.139682 16 6 0 -3.183830 0.574719 -0.210219 17 1 0 -0.557513 2.554773 0.587526 18 1 0 1.108721 3.168403 0.906551 19 1 0 0.273061 3.585148 -0.652369 20 1 0 -3.843202 -0.244308 0.097865 21 1 0 -2.989542 1.249353 0.628565 22 1 0 -3.571597 1.107083 -1.085056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1299757 0.8684330 0.5882782 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0631083865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998080 0.000762 0.000306 0.061933 Ang= 7.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.149638788892 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9962 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 -0.007470397 0.000453636 0.006679819 2 6 0.005212188 0.003330305 -0.001392459 3 6 0.003290436 -0.001830459 0.002872915 4 6 -0.001971430 -0.003288363 -0.006139102 5 1 0.000960022 0.000735505 -0.000702695 6 1 -0.000795555 -0.000835526 0.001623521 7 1 -0.000715482 -0.001095052 -0.000102765 8 1 0.001152877 -0.000095321 -0.000247236 9 6 0.001482984 0.001510417 -0.002230948 10 6 -0.001093901 0.001947695 -0.000004116 11 8 0.000542185 0.000704348 0.000096601 12 8 0.000151226 -0.000261273 0.000441329 13 8 -0.000689466 -0.000772205 -0.000741698 14 8 0.000319615 -0.000002273 -0.000091024 15 6 -0.000815784 -0.000454055 -0.000169197 16 6 0.000104490 -0.000168423 -0.000072024 17 1 0.000350435 0.000052771 0.000129690 18 1 0.000040013 0.000023230 -0.000045979 19 1 -0.000047448 0.000003176 0.000053489 20 1 -0.000013421 0.000020188 -0.000038420 21 1 -0.000031503 0.000035434 0.000061712 22 1 0.000037914 -0.000013754 0.000018587 ------------------------------------------------------------------- Cartesian Forces: Max 0.007470397 RMS 0.001919064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011032759 RMS 0.002500995 Search for a saddle point. Step number 5 out of a maximum of 93 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 --- -0.18862 0.00056 0.00148 0.00419 0.00769 Eigenvalues --- 0.01248 0.01395 0.01528 0.01906 0.02277 Eigenvalues --- 0.03096 0.03687 0.04145 0.05004 0.05404 Eigenvalues --- 0.06010 0.06034 0.06047 0.06118 0.06376 Eigenvalues --- 0.08511 0.08599 0.09493 0.11206 0.11386 Eigenvalues --- 0.11871 0.12474 0.12693 0.13563 0.13941 Eigenvalues --- 0.14320 0.14371 0.14946 0.14964 0.17149 Eigenvalues --- 0.18284 0.20829 0.21625 0.21930 0.25186 Eigenvalues --- 0.25829 0.25893 0.26278 0.26295 0.26718 Eigenvalues --- 0.26928 0.27505 0.27548 0.27716 0.27976 Eigenvalues --- 0.35868 0.36487 0.43271 0.43922 0.49876 Eigenvalues --- 0.50602 0.52861 0.67910 0.90456 0.90946 Eigenvectors required to have negative eigenvalues: D3 D4 A7 A10 D10 1 0.35495 0.32288 -0.29655 -0.28523 0.28147 R1 D9 R4 A9 A12 1 0.28135 0.27688 0.25892 0.19869 0.18363 RFO step: Lambda0=9.189529455D-04 Lambda=-2.14941789D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19309020 RMS(Int)= 0.00419024 Iteration 2 RMS(Cart)= 0.00907323 RMS(Int)= 0.00009985 Iteration 3 RMS(Cart)= 0.00002078 RMS(Int)= 0.00009898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68922 -0.00350 0.00000 -0.00852 -0.00852 2.68070 R2 2.06837 -0.00022 0.00000 0.00246 0.00246 2.07083 R3 2.80981 -0.00238 0.00000 -0.00706 -0.00706 2.80276 R4 2.67905 -0.00083 0.00000 0.03235 0.03235 2.71140 R5 2.07630 -0.00141 0.00000 -0.00419 -0.00419 2.07211 R6 2.80669 -0.00079 0.00000 -0.00066 -0.00066 2.80603 R7 2.62396 0.00905 0.00000 0.00552 0.00552 2.62948 R8 2.03946 0.00015 0.00000 -0.00150 -0.00150 2.03795 R9 2.03388 -0.00002 0.00000 0.00041 0.00041 2.03429 R10 2.28216 0.00006 0.00000 0.00119 0.00119 2.28335 R11 2.60967 0.00094 0.00000 0.00325 0.00325 2.61292 R12 2.28334 0.00032 0.00000 -0.00045 -0.00045 2.28289 R13 2.60677 0.00031 0.00000 -0.00001 -0.00001 2.60676 R14 2.74457 0.00010 0.00000 0.00013 0.00013 2.74471 R15 2.74453 0.00013 0.00000 -0.00068 -0.00068 2.74385 R16 2.06646 0.00038 0.00000 -0.00293 -0.00293 2.06353 R17 2.07056 -0.00006 0.00000 0.00063 0.00063 2.07120 R18 2.06940 -0.00004 0.00000 0.00028 0.00028 2.06968 R19 2.07052 0.00000 0.00000 -0.00123 -0.00123 2.06928 R20 2.06702 0.00004 0.00000 0.00032 0.00032 2.06734 R21 2.06933 0.00000 0.00000 0.00017 0.00017 2.06950 A1 2.10640 -0.00253 0.00000 -0.00879 -0.00879 2.09761 A2 2.12843 0.00343 0.00000 0.00201 0.00201 2.13044 A3 1.97566 -0.00041 0.00000 0.00798 0.00798 1.98364 A4 2.14460 0.00121 0.00000 -0.00268 -0.00302 2.14158 A5 2.08792 -0.00261 0.00000 -0.01104 -0.01136 2.07655 A6 1.98328 0.00128 0.00000 -0.00217 -0.00251 1.98077 A7 1.80860 0.01053 0.00000 -0.00030 -0.00041 1.80820 A8 2.21380 -0.00635 0.00000 -0.01564 -0.01578 2.19802 A9 2.25271 -0.00392 0.00000 0.01919 0.01911 2.27181 A10 1.81616 0.01103 0.00000 0.00328 0.00310 1.81926 A11 2.21002 -0.00668 0.00000 -0.00729 -0.00749 2.20253 A12 2.24602 -0.00403 0.00000 0.00889 0.00872 2.25475 A13 2.26963 -0.00029 0.00000 0.00227 0.00227 2.27190 A14 1.88531 -0.00046 0.00000 0.00405 0.00404 1.88935 A15 2.12660 0.00067 0.00000 -0.00610 -0.00610 2.12050 A16 2.25887 0.00014 0.00000 0.00902 0.00902 2.26788 A17 1.89755 0.00023 0.00000 -0.01203 -0.01204 1.88551 A18 2.12641 -0.00037 0.00000 0.00316 0.00315 2.12956 A19 2.03428 0.00033 0.00000 -0.00514 -0.00514 2.02914 A20 2.03419 0.00010 0.00000 0.00067 0.00067 2.03486 A21 1.89090 0.00007 0.00000 0.00950 0.00950 1.90040 A22 1.92852 -0.00003 0.00000 -0.00260 -0.00260 1.92592 A23 1.79164 0.00002 0.00000 -0.00111 -0.00111 1.79053 A24 1.93711 -0.00002 0.00000 -0.00588 -0.00588 1.93123 A25 1.95328 0.00000 0.00000 0.00121 0.00120 1.95448 A26 1.95635 -0.00004 0.00000 -0.00032 -0.00032 1.95603 A27 1.92596 -0.00007 0.00000 -0.00479 -0.00479 1.92117 A28 1.89954 -0.00006 0.00000 0.00579 0.00579 1.90533 A29 1.79123 0.00010 0.00000 -0.00237 -0.00237 1.78886 A30 1.93084 0.00001 0.00000 0.00034 0.00035 1.93119 A31 1.95513 -0.00002 0.00000 0.00220 0.00220 1.95733 A32 1.95593 0.00003 0.00000 -0.00132 -0.00132 1.95461 D1 -2.40226 -0.00126 0.00000 0.02676 0.02686 -2.37540 D2 0.59115 0.00086 0.00000 0.06048 0.06037 0.65151 D3 1.16701 -0.00250 0.00000 0.02156 0.02167 1.18868 D4 -2.12278 -0.00038 0.00000 0.05527 0.05518 -2.06759 D5 0.39444 -0.00036 0.00000 -0.15728 -0.15728 0.23716 D6 -2.80911 -0.00182 0.00000 -0.15340 -0.15338 -2.96249 D7 -2.34865 -0.00095 0.00000 -0.15846 -0.15847 -2.50712 D8 0.73099 -0.00241 0.00000 -0.15457 -0.15457 0.57642 D9 1.00472 -0.00180 0.00000 0.01978 0.01993 1.02465 D10 -2.26369 0.00015 0.00000 0.04700 0.04679 -2.21690 D11 -2.54782 -0.00189 0.00000 -0.02712 -0.02691 -2.57473 D12 0.46695 0.00006 0.00000 0.00010 -0.00004 0.46690 D13 -0.15136 0.00029 0.00000 0.11233 0.11230 -0.03906 D14 3.01909 0.00016 0.00000 0.10635 0.10631 3.12541 D15 2.61529 0.00030 0.00000 0.06967 0.06971 2.68500 D16 -0.49744 0.00017 0.00000 0.06369 0.06372 -0.43372 D17 0.35330 0.00243 0.00000 0.00310 0.00338 0.35668 D18 -2.63590 0.00052 0.00000 -0.02966 -0.02959 -2.66549 D19 -2.65754 0.00062 0.00000 -0.02138 -0.02144 -2.67898 D20 0.63645 -0.00129 0.00000 -0.05414 -0.05442 0.58203 D21 3.09116 0.00140 0.00000 0.05567 0.05568 -3.13635 D22 -0.10626 0.00004 0.00000 0.05949 0.05949 -0.04678 D23 -3.13354 0.00006 0.00000 -0.00047 -0.00048 -3.13402 D24 0.03430 -0.00007 0.00000 -0.00605 -0.00604 0.02826 D25 -1.32203 -0.00004 0.00000 0.03010 0.03011 -1.29192 D26 0.80355 -0.00003 0.00000 0.02735 0.02734 0.83089 D27 2.89265 -0.00008 0.00000 0.02514 0.02513 2.91778 D28 -0.82676 -0.00004 0.00000 -0.09386 -0.09385 -0.92061 D29 1.29505 -0.00010 0.00000 -0.09271 -0.09271 1.20234 D30 -2.91301 -0.00004 0.00000 -0.09287 -0.09287 -3.00588 Item Value Threshold Converged? Maximum Force 0.011033 0.000450 NO RMS Force 0.002501 0.000300 NO Maximum Displacement 0.690777 0.001800 NO RMS Displacement 0.193663 0.001200 NO Predicted change in Energy=-8.045134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881346 0.431501 -0.595271 2 6 0 0.091850 1.246983 -0.611657 3 6 0 -0.726970 2.200957 0.079824 4 6 0 -2.024281 1.788947 -0.208961 5 1 0 -2.419872 0.047698 -1.469079 6 1 0 0.032586 1.090572 -1.695340 7 1 0 -2.928433 2.371349 -0.255558 8 1 0 -0.374326 2.975330 0.742410 9 6 0 -1.481148 -0.623220 0.367617 10 6 0 1.405607 0.871333 -0.030428 11 8 0 -1.434433 -0.599470 1.574779 12 8 0 1.957301 1.275757 0.965299 13 8 0 -1.204130 -1.776248 -0.343466 14 8 0 1.987077 -0.065500 -0.859334 15 6 0 -0.797885 -2.931209 0.437943 16 6 0 3.286617 -0.572452 -0.456288 17 1 0 0.226533 -2.780674 0.784802 18 1 0 -1.476236 -3.074772 1.286772 19 1 0 -0.868970 -3.747848 -0.288402 20 1 0 3.973099 0.259810 -0.268819 21 1 0 3.169996 -1.186139 0.441821 22 1 0 3.587888 -1.168661 -1.324089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.135130 0.000000 3 C 2.217952 1.434810 0.000000 4 C 1.418565 2.221239 1.391461 0.000000 5 H 1.095836 2.912422 3.146672 2.185484 0.000000 6 H 2.303837 1.096515 2.227350 2.632063 2.674571 7 H 2.230428 3.242394 2.233373 1.076501 2.670323 8 H 3.245237 2.244550 1.078439 2.243872 4.200711 9 C 1.483155 2.632671 2.937275 2.538895 2.169053 10 C 3.364010 1.484890 2.515540 3.555000 4.169219 11 O 2.443716 3.243368 3.252351 3.038781 3.264199 12 O 4.228872 2.442852 2.974118 4.182732 5.156934 13 O 2.322969 3.300214 4.028029 3.660787 2.464105 14 O 3.909147 2.318585 3.658537 4.466873 4.450371 15 C 3.680929 4.398929 5.145135 4.919595 3.891204 16 C 5.266410 3.679812 4.907963 5.817475 5.828752 17 H 4.082380 4.265004 5.120822 5.189911 4.481421 18 H 4.000019 4.973981 5.463647 5.117943 4.270244 19 H 4.311152 5.096665 5.961882 5.656603 4.266786 20 H 5.866053 4.019470 5.097083 6.189541 6.508125 21 H 5.404478 4.062620 5.175888 6.021227 6.034942 22 H 5.744929 4.308732 5.651841 6.441072 6.131373 6 7 8 9 10 6 H 0.000000 7 H 3.532846 0.000000 8 H 3.108137 2.807881 0.000000 9 C 3.079654 3.383848 3.783528 0.000000 10 C 2.169144 4.591801 2.862210 3.274979 0.000000 11 O 3.962584 3.795779 3.820453 1.208299 3.578517 12 O 3.289046 5.153757 2.893910 3.973194 1.208054 13 O 3.402306 4.492607 4.944208 1.382698 3.730738 14 O 2.419802 5.519512 4.169947 3.720893 1.379438 15 C 4.627668 5.756501 5.929529 2.408030 4.419738 16 C 3.858707 6.879906 5.236997 4.838696 2.409164 17 H 4.601659 6.130213 5.787436 2.782953 3.923261 18 H 5.340377 5.843620 6.173675 2.618201 5.060808 19 H 5.118846 6.456550 6.819704 3.250911 5.155297 20 H 4.272326 7.217335 5.224628 5.561799 2.650057 21 H 4.426535 7.094569 5.474523 4.685673 2.751233 22 H 4.228727 7.492388 6.094442 5.371639 3.255378 11 12 13 14 15 11 O 0.000000 12 O 3.923239 0.000000 13 O 2.262192 4.585002 0.000000 14 O 4.232820 2.264760 3.657400 0.000000 15 C 2.671067 5.056453 1.452436 4.201337 0.000000 16 C 5.139483 2.684001 4.650662 1.451982 4.800682 17 H 2.853160 4.413929 2.080542 3.629720 1.091973 18 H 2.492351 5.551542 2.101876 5.065177 1.096029 19 H 3.701821 5.898828 2.000642 4.694960 1.095230 20 H 5.777424 2.572671 5.563704 2.097336 5.783114 21 H 4.777923 2.793849 4.483066 2.085219 4.334671 22 H 5.826760 3.724955 4.928916 1.998890 5.044437 16 17 18 19 20 16 C 0.000000 17 H 3.972489 0.000000 18 H 5.655496 1.799413 0.000000 19 H 5.232612 1.813096 1.817410 0.000000 20 H 1.095017 4.938767 6.575299 6.285486 0.000000 21 H 1.093989 3.365138 5.086093 4.838266 1.800209 22 H 1.095130 4.283073 6.007929 5.252469 1.817282 21 22 21 H 0.000000 22 H 1.814767 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.704269 -0.819717 -0.750939 2 6 0 -0.379989 -1.236324 -0.548240 3 6 0 0.305623 -2.297209 0.132304 4 6 0 1.624000 -2.159168 -0.290771 5 1 0 2.220099 -0.589747 -1.690029 6 1 0 -0.395516 -1.146054 -1.640923 7 1 0 2.393106 -2.907609 -0.375415 8 1 0 -0.122474 -2.955995 0.871064 9 6 0 1.604126 0.337164 0.171745 10 6 0 -1.537691 -0.585523 0.115901 11 8 0 1.668743 0.380304 1.377544 12 8 0 -2.058699 -0.827349 1.178664 13 8 0 1.483819 1.486936 -0.586809 14 8 0 -2.007636 0.405945 -0.720156 15 6 0 1.379469 2.734588 0.149429 16 6 0 -3.143553 1.174174 -0.242906 17 1 0 0.382769 2.802506 0.590315 18 1 0 2.150297 2.783836 0.927040 19 1 0 1.534316 3.486435 -0.631773 20 1 0 -3.954041 0.500931 0.055282 21 1 0 -2.828143 1.795483 0.600483 22 1 0 -3.407757 1.775634 -1.119120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1206464 0.8083843 0.5628885 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.3134995622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992732 0.001937 -0.001258 0.120323 Ang= 13.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.149785073305 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9962 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 -0.004321140 -0.003582482 0.002079253 2 6 -0.004198939 0.013441367 0.005492977 3 6 0.005384982 -0.010810106 -0.006088115 4 6 0.004011921 0.002622359 -0.000895495 5 1 0.000730673 0.000097800 -0.000137455 6 1 -0.002351780 -0.001342217 0.001650537 7 1 0.000140795 -0.000057671 -0.000841753 8 1 -0.000049641 -0.000629530 0.000153833 9 6 0.003350969 0.001362264 -0.000962265 10 6 -0.002924040 -0.000093564 0.001096994 11 8 -0.000039249 0.000296567 0.000064565 12 8 -0.000043856 -0.000127184 -0.000584759 13 8 -0.000534615 0.000067723 -0.000683700 14 8 0.000703914 -0.000564122 0.000011705 15 6 -0.001173054 -0.000817413 -0.000262910 16 6 0.000147460 -0.000397498 -0.000268357 17 1 0.001009475 0.000409797 0.000142524 18 1 0.000016332 0.000007836 -0.000189872 19 1 0.000001399 0.000069656 0.000061336 20 1 0.000006970 0.000021575 -0.000054197 21 1 -0.000082233 0.000007505 0.000158865 22 1 0.000213655 0.000017336 0.000056289 ------------------------------------------------------------------- Cartesian Forces: Max 0.013441367 RMS 0.002785985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015799889 RMS 0.001999279 Search for a saddle point. Step number 6 out of a maximum of 93 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 --- -0.18499 -0.00415 0.00130 0.00244 0.00679 Eigenvalues --- 0.01206 0.01399 0.01534 0.01908 0.02231 Eigenvalues --- 0.03133 0.03782 0.04151 0.05007 0.05405 Eigenvalues --- 0.06010 0.06034 0.06049 0.06123 0.06842 Eigenvalues --- 0.08499 0.08608 0.09466 0.11221 0.11388 Eigenvalues --- 0.11997 0.12559 0.12708 0.13570 0.13945 Eigenvalues --- 0.14320 0.14373 0.14946 0.14966 0.17190 Eigenvalues --- 0.18282 0.21058 0.21625 0.21930 0.25381 Eigenvalues --- 0.25858 0.25897 0.26289 0.26297 0.26717 Eigenvalues --- 0.26946 0.27510 0.27548 0.27716 0.28015 Eigenvalues --- 0.35870 0.36489 0.43270 0.43911 0.49887 Eigenvalues --- 0.50602 0.52866 0.68226 0.90456 0.90949 Eigenvectors required to have negative eigenvalues: D3 D4 A7 R1 A10 1 -0.35333 -0.31691 0.29852 -0.28973 0.28738 D9 D10 R4 A9 A12 1 -0.27762 -0.27750 -0.24455 -0.19821 -0.18682 RFO step: Lambda0=1.465989141D-04 Lambda=-6.13226221D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12447957 RMS(Int)= 0.01498642 Iteration 2 RMS(Cart)= 0.03302220 RMS(Int)= 0.00089082 Iteration 3 RMS(Cart)= 0.00104435 RMS(Int)= 0.00074214 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00074214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68070 0.00187 0.00000 0.13231 0.13231 2.81301 R2 2.07083 -0.00028 0.00000 -0.00550 -0.00550 2.06533 R3 2.80276 -0.00147 0.00000 -0.01794 -0.01794 2.78482 R4 2.71140 -0.01580 0.00000 -0.16456 -0.16456 2.54684 R5 2.07211 -0.00131 0.00000 0.00597 0.00597 2.07808 R6 2.80603 -0.00130 0.00000 0.00980 0.00980 2.81584 R7 2.62948 -0.00278 0.00000 -0.01697 -0.01697 2.61251 R8 2.03795 -0.00037 0.00000 0.00593 0.00593 2.04389 R9 2.03429 -0.00011 0.00000 -0.01401 -0.01401 2.02028 R10 2.28335 0.00007 0.00000 0.00009 0.00009 2.28344 R11 2.61292 0.00056 0.00000 0.01016 0.01016 2.62308 R12 2.28289 -0.00054 0.00000 -0.00453 -0.00453 2.27836 R13 2.60676 0.00110 0.00000 0.00543 0.00543 2.61219 R14 2.74471 0.00009 0.00000 -0.00014 -0.00014 2.74457 R15 2.74385 0.00035 0.00000 0.00151 0.00151 2.74536 R16 2.06353 0.00105 0.00000 0.00763 0.00763 2.07116 R17 2.07120 -0.00016 0.00000 -0.00210 -0.00210 2.06909 R18 2.06968 -0.00009 0.00000 -0.00133 -0.00133 2.06835 R19 2.06928 0.00001 0.00000 -0.00159 -0.00159 2.06769 R20 2.06734 0.00013 0.00000 0.00229 0.00229 2.06963 R21 2.06950 0.00000 0.00000 -0.00099 -0.00099 2.06851 A1 2.09761 -0.00109 0.00000 -0.04163 -0.04308 2.05453 A2 2.13044 0.00229 0.00000 0.03188 0.03082 2.16126 A3 1.98364 -0.00033 0.00000 0.03936 0.03859 2.02223 A4 2.14158 -0.00061 0.00000 0.01322 0.01272 2.15430 A5 2.07655 -0.00003 0.00000 0.02078 0.02021 2.09676 A6 1.98077 0.00157 0.00000 -0.01077 -0.01143 1.96933 A7 1.80820 -0.00183 0.00000 -0.00901 -0.00923 1.79896 A8 2.19802 0.00072 0.00000 0.01172 0.01151 2.20953 A9 2.27181 0.00101 0.00000 0.00102 0.00079 2.27260 A10 1.81926 0.00003 0.00000 -0.05093 -0.05200 1.76726 A11 2.20253 -0.00044 0.00000 -0.03038 -0.03155 2.17098 A12 2.25475 0.00046 0.00000 0.09053 0.08958 2.34432 A13 2.27190 0.00055 0.00000 0.02920 0.02917 2.30107 A14 1.88935 -0.00179 0.00000 -0.02691 -0.02693 1.86242 A15 2.12050 0.00121 0.00000 -0.00295 -0.00297 2.11753 A16 2.26788 -0.00034 0.00000 0.00310 0.00310 2.27099 A17 1.88551 0.00103 0.00000 0.00174 0.00174 1.88725 A18 2.12956 -0.00068 0.00000 -0.00479 -0.00479 2.12477 A19 2.02914 0.00085 0.00000 -0.00273 -0.00273 2.02642 A20 2.03486 0.00028 0.00000 -0.00396 -0.00396 2.03091 A21 1.90040 -0.00050 0.00000 0.00499 0.00499 1.90539 A22 1.92592 0.00003 0.00000 -0.00607 -0.00607 1.91984 A23 1.79053 0.00006 0.00000 -0.00143 -0.00143 1.78910 A24 1.93123 0.00024 0.00000 -0.00299 -0.00299 1.92824 A25 1.95448 0.00011 0.00000 0.00382 0.00381 1.95829 A26 1.95603 0.00002 0.00000 0.00178 0.00177 1.95780 A27 1.92117 -0.00010 0.00000 -0.01216 -0.01217 1.90901 A28 1.90533 -0.00015 0.00000 0.01072 0.01072 1.91605 A29 1.78886 0.00037 0.00000 -0.00040 -0.00042 1.78843 A30 1.93119 0.00000 0.00000 -0.00065 -0.00064 1.93055 A31 1.95733 -0.00014 0.00000 0.00010 0.00008 1.95741 A32 1.95461 0.00003 0.00000 0.00241 0.00239 1.95700 D1 -2.37540 -0.00082 0.00000 0.05445 0.05558 -2.31982 D2 0.65151 -0.00034 0.00000 0.14016 0.13723 0.78874 D3 1.18868 -0.00319 0.00000 -0.03774 -0.03481 1.15387 D4 -2.06759 -0.00272 0.00000 0.04797 0.04684 -2.02075 D5 0.23716 0.00089 0.00000 -0.21550 -0.21438 0.02278 D6 -2.96249 0.00031 0.00000 -0.22930 -0.22828 3.09241 D7 -2.50712 -0.00112 0.00000 -0.28415 -0.28517 -2.79229 D8 0.57642 -0.00170 0.00000 -0.29795 -0.29907 0.27735 D9 1.02465 -0.00107 0.00000 -0.01178 -0.01208 1.01257 D10 -2.21690 -0.00199 0.00000 0.02412 0.02397 -2.19293 D11 -2.57473 0.00171 0.00000 0.04521 0.04536 -2.52936 D12 0.46690 0.00079 0.00000 0.08111 0.08142 0.54832 D13 -0.03906 -0.00117 0.00000 0.07219 0.07234 0.03328 D14 3.12541 -0.00134 0.00000 0.06941 0.06955 -3.08822 D15 2.68500 0.00086 0.00000 0.12934 0.12920 2.81419 D16 -0.43372 0.00069 0.00000 0.12656 0.12641 -0.30730 D17 0.35668 -0.00092 0.00000 0.03935 0.04106 0.39774 D18 -2.66549 -0.00133 0.00000 -0.03842 -0.04026 -2.70576 D19 -2.67898 0.00009 0.00000 0.00047 0.00232 -2.67667 D20 0.58203 -0.00032 0.00000 -0.07729 -0.07901 0.50303 D21 -3.13635 0.00031 0.00000 0.06080 0.06067 -3.07568 D22 -0.04678 -0.00022 0.00000 0.04982 0.04995 0.00317 D23 -3.13402 0.00019 0.00000 0.01563 0.01562 -3.11840 D24 0.02826 0.00003 0.00000 0.01300 0.01301 0.04126 D25 -1.29192 0.00000 0.00000 0.09683 0.09684 -1.19508 D26 0.83089 0.00000 0.00000 0.09253 0.09252 0.92342 D27 2.91778 0.00007 0.00000 0.09098 0.09098 3.00876 D28 -0.92061 0.00002 0.00000 -0.21838 -0.21834 -1.13895 D29 1.20234 -0.00014 0.00000 -0.21999 -0.22002 0.98232 D30 -3.00588 0.00002 0.00000 -0.21267 -0.21267 3.06463 Item Value Threshold Converged? Maximum Force 0.015800 0.000450 NO RMS Force 0.001999 0.000300 NO Maximum Displacement 0.694547 0.001800 NO RMS Displacement 0.146699 0.001200 NO Predicted change in Energy=-4.273017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.752687 0.382098 -0.601638 2 6 0 0.065515 1.344831 -0.585697 3 6 0 -0.714832 2.226678 0.069876 4 6 0 -1.993844 1.807158 -0.245382 5 1 0 -2.207793 0.003825 -1.520482 6 1 0 0.021269 1.188242 -1.673264 7 1 0 -2.947536 2.288071 -0.291660 8 1 0 -0.381740 3.017088 0.728751 9 6 0 -1.302429 -0.639271 0.360523 10 6 0 1.357296 0.901587 0.010259 11 8 0 -1.066895 -0.583220 1.544364 12 8 0 1.863189 1.185372 1.067212 13 8 0 -1.255672 -1.843429 -0.328368 14 8 0 1.981231 0.060599 -0.892086 15 6 0 -0.913811 -3.016222 0.457157 16 6 0 3.253280 -0.503658 -0.474863 17 1 0 0.133427 -2.945378 0.772619 18 1 0 -1.572467 -3.088097 1.328849 19 1 0 -1.077546 -3.833015 -0.252790 20 1 0 3.989057 0.299141 -0.368280 21 1 0 3.128150 -1.040143 0.471706 22 1 0 3.495364 -1.178213 -1.302230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.057418 0.000000 3 C 2.220485 1.347728 0.000000 4 C 1.488580 2.137877 1.382482 0.000000 5 H 1.092925 2.800009 3.114361 2.218933 0.000000 6 H 2.223774 1.099673 2.158409 2.546092 2.528815 7 H 2.270789 3.170904 2.262619 1.069087 2.697221 8 H 3.254628 2.173534 1.081579 2.238692 4.180104 9 C 1.473662 2.589066 2.939968 2.613463 2.184361 10 C 3.211897 1.490076 2.460312 3.480740 3.982336 11 O 2.451015 3.088186 3.192740 3.126713 3.322581 12 O 4.062618 2.447277 2.953843 4.121434 4.966397 13 O 2.296665 3.460745 4.125152 3.725395 2.395832 14 O 3.758971 2.326606 3.589711 4.389751 4.236275 15 C 3.656958 4.589707 5.260949 4.992497 3.834857 16 C 5.085307 3.686603 4.847410 5.738017 5.583383 17 H 4.064247 4.500614 5.288058 5.305488 4.408788 18 H 3.975112 5.098953 5.528778 5.159388 4.252329 19 H 4.283070 5.312957 6.079109 5.714124 4.195932 20 H 5.747083 4.066315 5.102347 6.171249 6.309970 21 H 5.195903 4.023175 5.059851 5.903911 5.790593 22 H 5.519732 4.317758 5.585848 6.337252 5.828451 6 7 8 9 10 6 H 0.000000 7 H 3.454310 0.000000 8 H 3.045779 2.855873 0.000000 9 C 3.037806 3.420680 3.788432 0.000000 10 C 2.168268 4.532667 2.831222 3.093713 0.000000 11 O 3.830836 3.892571 3.754580 1.208345 3.230298 12 O 3.301951 5.119136 2.917095 3.721541 1.205658 13 O 3.553920 4.464643 5.050334 1.388075 3.804915 14 O 2.392335 5.441956 4.117228 3.583471 1.382310 15 C 4.805266 5.729947 6.062812 2.410448 4.550480 16 C 3.839867 6.802752 5.201702 4.633653 2.409318 17 H 4.804345 6.165550 5.984840 2.747660 4.108307 18 H 5.462577 5.781007 6.249098 2.647136 5.122476 19 H 5.332745 6.400474 6.954961 3.259867 5.330488 20 H 4.270459 7.216511 5.262563 5.423245 2.726243 21 H 4.383982 6.969483 5.370895 4.450066 2.668178 22 H 4.219846 7.385616 6.062785 5.106273 3.258762 11 12 13 14 15 11 O 0.000000 12 O 3.455572 0.000000 13 O 2.265146 4.566023 0.000000 14 O 3.954979 2.262276 3.797452 0.000000 15 C 2.669261 5.073193 1.452364 4.434924 0.000000 16 C 4.769435 2.676410 4.706070 1.452780 4.954420 17 H 2.759738 4.487979 2.087118 3.901477 1.096012 18 H 2.564461 5.489510 2.096646 5.241718 1.094916 19 H 3.713630 5.964440 1.998974 4.992500 1.094525 20 H 5.477172 2.713919 5.665632 2.088693 5.975876 21 H 4.354053 2.628245 4.528055 2.094513 4.499172 22 H 5.410297 3.723544 4.895229 1.998867 5.090632 16 17 18 19 20 16 C 0.000000 17 H 4.153515 0.000000 18 H 5.763725 1.799954 0.000000 19 H 5.467174 1.818191 1.816984 0.000000 20 H 1.094173 5.166666 6.729352 6.539000 0.000000 21 H 1.095201 3.562140 5.198520 5.100286 1.800116 22 H 1.094608 4.327874 6.021058 5.390808 1.816197 21 22 21 H 0.000000 22 H 1.816799 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.494036 -0.985488 -0.722997 2 6 0 -0.531629 -1.279219 -0.514732 3 6 0 -0.033254 -2.340354 0.150088 4 6 0 1.279662 -2.390374 -0.280037 5 1 0 1.966371 -0.825615 -1.695532 6 1 0 -0.533508 -1.197670 -1.611375 7 1 0 2.012203 -3.165464 -0.354634 8 1 0 -0.550301 -2.941079 0.886027 9 6 0 1.493782 0.171620 0.189571 10 6 0 -1.546084 -0.400209 0.132223 11 8 0 1.357707 0.253443 1.387439 12 8 0 -2.022720 -0.447670 1.238648 13 8 0 1.788438 1.287810 -0.581176 14 8 0 -1.932687 0.558375 -0.785620 15 6 0 1.924703 2.542660 0.137256 16 6 0 -2.904178 1.536222 -0.326718 17 1 0 0.945067 2.842771 0.526471 18 1 0 2.643689 2.429663 0.955262 19 1 0 2.286916 3.222737 -0.640100 20 1 0 -3.852037 1.033355 -0.112470 21 1 0 -2.525909 2.043093 0.567407 22 1 0 -2.980626 2.213410 -1.183303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1033285 0.8391597 0.5782464 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4896852557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997462 0.010644 0.008669 0.069871 Ang= 8.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140667779341 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9965 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 0.002410491 0.042488257 0.002376528 2 6 0.049841665 -0.062207943 -0.041031618 3 6 -0.050001994 0.058112539 0.034635952 4 6 -0.003427764 -0.039328977 0.001441931 5 1 -0.000141451 -0.001160365 0.001459628 6 1 0.003218762 0.000648310 -0.003977716 7 1 0.001263957 0.001572683 0.000047989 8 1 -0.001987211 0.001765723 0.002250693 9 6 -0.005926831 -0.001646396 0.002364976 10 6 0.004177812 -0.000561125 0.000293873 11 8 -0.000226349 -0.000159636 -0.000945130 12 8 0.000528432 0.000675533 0.000088093 13 8 0.000255243 0.000302356 0.001284447 14 8 -0.000623436 -0.000328408 0.000612723 15 6 0.001356228 0.000392076 -0.000087793 16 6 -0.000288463 -0.000207030 -0.000186689 17 1 -0.000703119 -0.000150145 -0.000426997 18 1 -0.000158071 -0.000064900 -0.000004813 19 1 0.000137537 -0.000163405 0.000015557 20 1 0.000029547 0.000130394 -0.000061718 21 1 0.000027421 0.000032775 -0.000103628 22 1 0.000237595 -0.000142318 -0.000046289 ------------------------------------------------------------------- Cartesian Forces: Max 0.062207943 RMS 0.016790541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095235318 RMS 0.011489468 Search for a saddle point. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.18690 -0.04143 0.00128 0.00286 0.00678 Eigenvalues --- 0.01224 0.01405 0.01538 0.01926 0.02232 Eigenvalues --- 0.03150 0.03804 0.04178 0.05008 0.05414 Eigenvalues --- 0.06010 0.06034 0.06049 0.06126 0.08334 Eigenvalues --- 0.08593 0.08861 0.09507 0.11236 0.11388 Eigenvalues --- 0.12153 0.12706 0.13576 0.13739 0.14315 Eigenvalues --- 0.14364 0.14927 0.14965 0.15053 0.17191 Eigenvalues --- 0.18285 0.21573 0.21838 0.21991 0.25779 Eigenvalues --- 0.25891 0.26241 0.26293 0.26689 0.26779 Eigenvalues --- 0.27389 0.27546 0.27680 0.27723 0.33027 Eigenvalues --- 0.35932 0.36571 0.43352 0.44070 0.49888 Eigenvalues --- 0.50610 0.52903 0.68644 0.90458 0.90949 Eigenvectors required to have negative eigenvalues: D3 D4 A7 A10 R1 1 0.34671 0.31812 -0.29692 -0.28880 0.28804 D10 D9 R4 A9 A12 1 0.27702 0.27502 0.24835 0.19687 0.19444 RFO step: Lambda0=8.797956435D-04 Lambda=-5.96172656D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.10494060 RMS(Int)= 0.00394585 Iteration 2 RMS(Cart)= 0.00711076 RMS(Int)= 0.00015087 Iteration 3 RMS(Cart)= 0.00002312 RMS(Int)= 0.00015030 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81301 -0.04007 0.00000 -0.18328 -0.18328 2.62973 R2 2.06533 -0.00077 0.00000 0.00706 0.00706 2.07239 R3 2.78482 0.00086 0.00000 0.00562 0.00562 2.79043 R4 2.54684 0.09524 0.00000 0.22294 0.22294 2.76977 R5 2.07808 0.00371 0.00000 -0.00516 -0.00516 2.07292 R6 2.81584 0.00390 0.00000 -0.01244 -0.01244 2.80340 R7 2.61251 0.00243 0.00000 0.00519 0.00519 2.61771 R8 2.04389 0.00205 0.00000 -0.00534 -0.00534 2.03854 R9 2.02028 -0.00042 0.00000 0.00831 0.00831 2.02859 R10 2.28344 -0.00098 0.00000 -0.00147 -0.00147 2.28197 R11 2.62308 -0.00063 0.00000 0.00163 0.00163 2.62472 R12 2.27836 0.00046 0.00000 -0.00028 -0.00028 2.27809 R13 2.61219 -0.00011 0.00000 0.00632 0.00632 2.61850 R14 2.74457 -0.00013 0.00000 0.00005 0.00005 2.74462 R15 2.74536 -0.00004 0.00000 -0.00071 -0.00071 2.74465 R16 2.07116 -0.00080 0.00000 0.00202 0.00202 2.07318 R17 2.06909 0.00010 0.00000 -0.00086 -0.00086 2.06823 R18 2.06835 0.00009 0.00000 -0.00043 -0.00043 2.06793 R19 2.06769 0.00011 0.00000 -0.00081 -0.00081 2.06688 R20 2.06963 -0.00011 0.00000 0.00084 0.00084 2.07047 R21 2.06851 0.00018 0.00000 -0.00024 -0.00024 2.06827 A1 2.05453 0.00285 0.00000 0.01281 0.01248 2.06701 A2 2.16126 -0.00273 0.00000 0.02165 0.02125 2.18251 A3 2.02223 -0.00105 0.00000 -0.02021 -0.02068 2.00154 A4 2.15430 0.00179 0.00000 -0.00481 -0.00528 2.14902 A5 2.09676 0.00046 0.00000 -0.00417 -0.00453 2.09223 A6 1.96933 -0.00282 0.00000 0.02618 0.02586 1.99519 A7 1.79896 0.00767 0.00000 0.00451 0.00451 1.80347 A8 2.20953 -0.00109 0.00000 -0.00782 -0.00782 2.20171 A9 2.27260 -0.00664 0.00000 0.00351 0.00351 2.27611 A10 1.76726 -0.00202 0.00000 0.03385 0.03381 1.80106 A11 2.17098 0.00293 0.00000 0.00301 0.00297 2.17396 A12 2.34432 -0.00103 0.00000 -0.03631 -0.03635 2.30797 A13 2.30107 -0.00022 0.00000 0.00574 0.00574 2.30681 A14 1.86242 0.00078 0.00000 -0.00497 -0.00497 1.85745 A15 2.11753 -0.00048 0.00000 -0.00045 -0.00046 2.11708 A16 2.27099 0.00048 0.00000 0.01080 0.01079 2.28178 A17 1.88725 -0.00098 0.00000 -0.00948 -0.00950 1.87775 A18 2.12477 0.00050 0.00000 -0.00116 -0.00117 2.12360 A19 2.02642 0.00085 0.00000 0.00023 0.00023 2.02664 A20 2.03091 0.00075 0.00000 -0.00070 -0.00070 2.03020 A21 1.90539 -0.00003 0.00000 0.00386 0.00386 1.90925 A22 1.91984 0.00001 0.00000 -0.00361 -0.00361 1.91623 A23 1.78910 0.00018 0.00000 -0.00010 -0.00011 1.78899 A24 1.92824 0.00016 0.00000 -0.00158 -0.00158 1.92666 A25 1.95829 -0.00024 0.00000 0.00104 0.00104 1.95933 A26 1.95780 -0.00008 0.00000 0.00053 0.00053 1.95834 A27 1.90901 -0.00020 0.00000 -0.00817 -0.00817 1.90084 A28 1.91605 0.00002 0.00000 0.00710 0.00710 1.92315 A29 1.78843 0.00036 0.00000 0.00074 0.00073 1.78916 A30 1.93055 0.00003 0.00000 0.00016 0.00017 1.93072 A31 1.95741 -0.00011 0.00000 -0.00009 -0.00010 1.95732 A32 1.95700 -0.00009 0.00000 0.00023 0.00022 1.95722 D1 -2.31982 0.00251 0.00000 0.01625 0.01634 -2.30348 D2 0.78874 -0.00073 0.00000 0.03019 0.03060 0.81934 D3 1.15387 0.00598 0.00000 -0.03071 -0.03112 1.12275 D4 -2.02075 0.00274 0.00000 -0.01677 -0.01686 -2.03761 D5 0.02278 -0.00146 0.00000 -0.10038 -0.10059 -0.07781 D6 3.09241 -0.00011 0.00000 -0.09513 -0.09533 2.99708 D7 -2.79229 0.00127 0.00000 -0.15209 -0.15188 -2.94417 D8 0.27735 0.00262 0.00000 -0.14684 -0.14663 0.13072 D9 1.01257 0.00171 0.00000 -0.03342 -0.03326 0.97931 D10 -2.19293 0.00064 0.00000 -0.03009 -0.02994 -2.22287 D11 -2.52936 -0.00064 0.00000 0.02492 0.02477 -2.50459 D12 0.54832 -0.00171 0.00000 0.02825 0.02809 0.57641 D13 0.03328 -0.00012 0.00000 0.03315 0.03294 0.06622 D14 -3.08822 -0.00024 0.00000 0.02385 0.02361 -3.06461 D15 2.81419 -0.00133 0.00000 0.07979 0.08003 2.89423 D16 -0.30730 -0.00145 0.00000 0.07049 0.07071 -0.23660 D17 0.39774 -0.00274 0.00000 -0.00901 -0.00915 0.38859 D18 -2.70576 0.00089 0.00000 -0.02652 -0.02637 -2.73213 D19 -2.67667 -0.00194 0.00000 -0.01192 -0.01207 -2.68874 D20 0.50303 0.00169 0.00000 -0.02943 -0.02930 0.47373 D21 -3.07568 -0.00149 0.00000 0.01936 0.01937 -3.05631 D22 0.00317 -0.00031 0.00000 0.02428 0.02427 0.02744 D23 -3.11840 -0.00007 0.00000 0.01709 0.01706 -3.10134 D24 0.04126 -0.00019 0.00000 0.00855 0.00858 0.04984 D25 -1.19508 -0.00011 0.00000 0.06344 0.06344 -1.13164 D26 0.92342 0.00008 0.00000 0.06167 0.06167 0.98509 D27 3.00876 0.00009 0.00000 0.06057 0.06057 3.06933 D28 -1.13895 0.00002 0.00000 -0.13570 -0.13569 -1.27464 D29 0.98232 -0.00006 0.00000 -0.13621 -0.13622 0.84609 D30 3.06463 0.00004 0.00000 -0.13232 -0.13231 2.93232 Item Value Threshold Converged? Maximum Force 0.095235 0.000450 NO RMS Force 0.011489 0.000300 NO Maximum Displacement 0.325441 0.001800 NO RMS Displacement 0.106876 0.001200 NO Predicted change in Energy=-2.760728D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796114 0.409438 -0.568056 2 6 0 0.123960 1.286339 -0.617898 3 6 0 -0.768899 2.214278 0.082108 4 6 0 -2.031992 1.738412 -0.229361 5 1 0 -2.240821 0.019107 -1.491389 6 1 0 0.066110 1.097719 -1.696953 7 1 0 -2.995917 2.210386 -0.250687 8 1 0 -0.466098 3.023519 0.727975 9 6 0 -1.287845 -0.623866 0.356278 10 6 0 1.410922 0.888598 0.003618 11 8 0 -0.912827 -0.572136 1.502969 12 8 0 1.879888 1.156101 1.081473 13 8 0 -1.378042 -1.833961 -0.319510 14 8 0 2.089108 0.096058 -0.908510 15 6 0 -1.031006 -3.019923 0.443707 16 6 0 3.363418 -0.444970 -0.469297 17 1 0 0.031431 -2.980908 0.714425 18 1 0 -1.651881 -3.076566 1.343236 19 1 0 -1.249762 -3.827746 -0.261318 20 1 0 4.102320 0.361163 -0.447937 21 1 0 3.259619 -0.899668 0.522126 22 1 0 3.584950 -1.187327 -1.242422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.111427 0.000000 3 C 2.176082 1.465700 0.000000 4 C 1.391591 2.236842 1.385231 0.000000 5 H 1.096661 2.821533 3.075909 2.142973 0.000000 6 H 2.283861 1.096943 2.260310 2.639384 2.554915 7 H 2.187159 3.274498 2.251749 1.073483 2.628919 8 H 3.206565 2.275376 1.078751 2.240539 4.135421 9 C 1.476634 2.567313 2.898195 2.545012 2.176109 10 C 3.292641 1.483493 2.552491 3.553888 4.040580 11 O 2.456181 3.004485 3.131080 3.097116 3.328560 12 O 4.097737 2.447061 3.022341 4.166555 4.989250 13 O 2.295516 3.475818 4.113464 3.632853 2.356172 14 O 3.912680 2.315821 3.692747 4.487988 4.369663 15 C 3.656442 4.583104 5.253219 4.908844 3.800520 16 C 5.230730 3.676085 4.944865 5.825391 5.715552 17 H 4.059448 4.471358 5.294365 5.236452 4.362205 18 H 3.978198 5.102410 5.510274 5.079523 4.238530 19 H 4.283260 5.307365 6.070850 5.620945 4.158551 20 H 5.899855 4.088054 5.238679 6.290817 6.437486 21 H 5.335044 3.988814 5.110698 5.960314 5.929015 22 H 5.653342 4.299709 5.681663 6.413757 5.954584 6 7 8 9 10 6 H 0.000000 7 H 3.564509 0.000000 8 H 3.142010 2.831775 0.000000 9 C 3.002134 3.364358 3.757239 0.000000 10 C 2.178117 4.607822 2.933562 3.113721 0.000000 11 O 3.739817 3.893199 3.705255 1.207566 3.127556 12 O 3.318562 5.163298 3.019248 3.705229 1.205512 13 O 3.546501 4.356489 5.052125 1.388939 3.910889 14 O 2.391127 5.546223 4.216300 3.677198 1.385652 15 C 4.768759 5.630204 6.076440 2.411369 4.629603 16 C 3.841779 6.894914 5.303684 4.727349 2.411284 17 H 4.738264 6.086527 6.025019 2.724776 4.169090 18 H 5.442324 5.683210 6.244650 2.668772 5.186314 19 H 5.296487 6.285556 6.966539 3.263085 5.421562 20 H 4.288770 7.337813 5.416766 5.538133 2.779517 21 H 4.371769 7.028613 5.414308 4.558837 2.623819 22 H 4.220221 7.472335 6.166415 5.159211 3.253994 11 12 13 14 15 11 O 0.000000 12 O 3.311151 0.000000 13 O 2.264963 4.638678 0.000000 14 O 3.908110 2.264397 4.011611 0.000000 15 C 2.669769 5.130227 1.452392 4.612259 0.000000 16 C 4.710868 2.677532 4.942992 1.452407 5.174449 17 H 2.704737 4.546026 2.090723 4.041741 1.097079 18 H 2.616082 5.518820 2.093747 5.397304 1.094462 19 H 3.718230 6.036268 1.998755 5.192605 1.094300 20 H 5.461573 2.812512 5.905034 2.082170 6.211103 21 H 4.298678 2.538250 4.805117 2.099592 4.786553 22 H 5.305245 3.714751 5.089321 1.999029 5.244854 16 17 18 19 20 16 C 0.000000 17 H 4.351358 0.000000 18 H 5.946746 1.799470 0.000000 19 H 5.724322 1.819524 1.816745 0.000000 20 H 1.093747 5.393761 6.938091 6.799013 0.000000 21 H 1.095648 3.845742 5.434697 5.433410 1.800239 22 H 1.094482 4.435502 6.138342 5.595429 1.815681 21 22 21 H 0.000000 22 H 1.817201 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.569574 -0.989754 -0.677618 2 6 0 -0.524895 -1.224255 -0.549822 3 6 0 0.091020 -2.349338 0.159484 4 6 0 1.410493 -2.307694 -0.260181 5 1 0 2.038432 -0.803465 -1.651340 6 1 0 -0.497265 -1.116076 -1.641068 7 1 0 2.177232 -3.057630 -0.305720 8 1 0 -0.394323 -2.990924 0.878173 9 6 0 1.479193 0.194455 0.199837 10 6 0 -1.573299 -0.414518 0.117955 11 8 0 1.198399 0.318530 1.367730 12 8 0 -2.015090 -0.469157 1.238265 13 8 0 1.884122 1.281286 -0.564351 14 8 0 -2.044187 0.504689 -0.805817 15 6 0 1.980895 2.552084 0.132175 16 6 0 -3.050863 1.437507 -0.330487 17 1 0 0.983035 2.860201 0.468215 18 1 0 2.658107 2.455779 0.986549 19 1 0 2.381443 3.215693 -0.640273 20 1 0 -3.998082 0.904616 -0.207666 21 1 0 -2.733948 1.884860 0.618136 22 1 0 -3.093288 2.173232 -1.139685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1312104 0.8000188 0.5649856 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.0775878605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.002158 0.004829 -0.011702 Ang= 1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145330744483 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9963 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 0.010695641 -0.028593964 -0.018698905 2 6 -0.022100467 0.015987987 0.015626275 3 6 0.019937743 -0.010047929 -0.015862159 4 6 -0.000367047 0.023025136 0.015649214 5 1 -0.003701110 -0.004515843 0.000574317 6 1 -0.000188145 0.003683595 0.002019461 7 1 0.000165739 0.005243836 -0.001412612 8 1 0.000973996 -0.002072344 -0.001086474 9 6 -0.002832057 -0.005151457 0.002500677 10 6 -0.002327076 0.001765261 -0.001621143 11 8 -0.001507169 -0.000641807 0.000269783 12 8 0.000752632 0.001285352 0.000190441 13 8 0.000303208 0.000289569 0.001531710 14 8 -0.000724039 -0.000296155 0.001595433 15 6 0.001897870 0.000575961 -0.000079337 16 6 -0.000333505 -0.000015901 -0.000499016 17 1 -0.001074818 -0.000168114 -0.000567851 18 1 -0.000247855 -0.000073316 0.000024174 19 1 0.000160363 -0.000220830 -0.000021854 20 1 0.000108331 0.000159939 -0.000059708 21 1 0.000014603 -0.000019564 -0.000083986 22 1 0.000393164 -0.000199413 0.000011562 ------------------------------------------------------------------- Cartesian Forces: Max 0.028593964 RMS 0.007738198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040914748 RMS 0.006532408 Search for a saddle point. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18810 -0.01567 0.00131 0.00362 0.00679 Eigenvalues --- 0.01224 0.01442 0.01538 0.01927 0.02272 Eigenvalues --- 0.03148 0.04160 0.04274 0.05008 0.05415 Eigenvalues --- 0.06010 0.06034 0.06049 0.06127 0.08355 Eigenvalues --- 0.08598 0.08900 0.09550 0.11236 0.11389 Eigenvalues --- 0.12159 0.12709 0.13599 0.13789 0.14318 Eigenvalues --- 0.14364 0.14942 0.14964 0.15792 0.17191 Eigenvalues --- 0.18292 0.21618 0.21922 0.22777 0.25799 Eigenvalues --- 0.25891 0.26255 0.26293 0.26716 0.26791 Eigenvalues --- 0.27465 0.27547 0.27715 0.27848 0.35805 Eigenvalues --- 0.36468 0.42350 0.43612 0.49761 0.50473 Eigenvalues --- 0.51796 0.56937 0.68855 0.90463 0.90958 Eigenvectors required to have negative eigenvalues: D3 D4 A7 A10 R1 1 -0.34856 -0.31747 0.29525 0.29180 -0.28940 D10 D9 R4 A12 A9 1 -0.27766 -0.27644 -0.24537 -0.19808 -0.19484 RFO step: Lambda0=1.671971808D-05 Lambda=-1.62740615D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.24879468 RMS(Int)= 0.03044875 Iteration 2 RMS(Cart)= 0.05712724 RMS(Int)= 0.00357598 Iteration 3 RMS(Cart)= 0.00378721 RMS(Int)= 0.00056941 Iteration 4 RMS(Cart)= 0.00001487 RMS(Int)= 0.00056933 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62973 0.04091 0.00000 0.13242 0.13242 2.76215 R2 2.07239 0.00262 0.00000 -0.00138 -0.00138 2.07101 R3 2.79043 0.00493 0.00000 -0.00104 -0.00104 2.78939 R4 2.76977 -0.03722 0.00000 -0.06849 -0.06849 2.70128 R5 2.07292 -0.00261 0.00000 -0.01088 -0.01088 2.06204 R6 2.80340 -0.00275 0.00000 -0.00610 -0.00610 2.79730 R7 2.61771 0.00038 0.00000 0.00220 0.00220 2.61991 R8 2.03854 -0.00193 0.00000 -0.00265 -0.00265 2.03590 R9 2.02859 0.00218 0.00000 0.01078 0.01078 2.03937 R10 2.28197 -0.00024 0.00000 -0.00055 -0.00055 2.28141 R11 2.62472 -0.00085 0.00000 -0.00117 -0.00117 2.62354 R12 2.27809 0.00075 0.00000 -0.00006 -0.00006 2.27802 R13 2.61850 -0.00069 0.00000 0.00009 0.00009 2.61859 R14 2.74462 -0.00026 0.00000 -0.00150 -0.00150 2.74312 R15 2.74465 0.00000 0.00000 -0.00186 -0.00186 2.74279 R16 2.07318 -0.00119 0.00000 -0.00578 -0.00578 2.06740 R17 2.06823 0.00016 0.00000 -0.00016 -0.00016 2.06808 R18 2.06793 0.00015 0.00000 0.00134 0.00134 2.06926 R19 2.06688 0.00019 0.00000 -0.00148 -0.00148 2.06540 R20 2.07047 -0.00007 0.00000 0.00120 0.00120 2.07168 R21 2.06827 0.00021 0.00000 0.00041 0.00041 2.06868 A1 2.06701 0.00344 0.00000 0.04496 0.04414 2.11115 A2 2.18251 -0.00063 0.00000 -0.05458 -0.05516 2.12735 A3 2.00154 -0.00379 0.00000 -0.00475 -0.00518 1.99636 A4 2.14902 -0.00113 0.00000 -0.00726 -0.00743 2.14159 A5 2.09223 -0.00187 0.00000 -0.00034 -0.00047 2.09176 A6 1.99519 0.00227 0.00000 0.01637 0.01626 2.01146 A7 1.80347 -0.00326 0.00000 0.01930 0.01929 1.82277 A8 2.20171 0.00003 0.00000 -0.01158 -0.01158 2.19013 A9 2.27611 0.00328 0.00000 -0.00739 -0.00740 2.26871 A10 1.80106 0.01244 0.00000 0.06667 0.06537 1.86643 A11 2.17396 -0.00200 0.00000 0.00646 0.00493 2.17889 A12 2.30797 -0.01050 0.00000 -0.07486 -0.07591 2.23206 A13 2.30681 0.00000 0.00000 0.00646 0.00606 2.31286 A14 1.85745 0.00092 0.00000 0.00319 0.00278 1.86024 A15 2.11708 -0.00088 0.00000 -0.00665 -0.00706 2.11002 A16 2.28178 -0.00011 0.00000 0.01282 0.01279 2.29457 A17 1.87775 -0.00008 0.00000 -0.01491 -0.01494 1.86282 A18 2.12360 0.00019 0.00000 0.00221 0.00219 2.12579 A19 2.02664 0.00072 0.00000 0.00044 0.00044 2.02708 A20 2.03020 0.00096 0.00000 0.00334 0.00334 2.03355 A21 1.90925 -0.00005 0.00000 0.01260 0.01260 1.92185 A22 1.91623 -0.00001 0.00000 -0.00790 -0.00791 1.90833 A23 1.78899 0.00019 0.00000 -0.00126 -0.00127 1.78772 A24 1.92666 0.00024 0.00000 0.00187 0.00187 1.92854 A25 1.95933 -0.00030 0.00000 -0.00406 -0.00407 1.95526 A26 1.95834 -0.00009 0.00000 -0.00119 -0.00120 1.95713 A27 1.90084 -0.00018 0.00000 -0.01948 -0.01947 1.88138 A28 1.92315 -0.00003 0.00000 0.02017 0.02017 1.94332 A29 1.78916 0.00063 0.00000 0.00156 0.00151 1.79067 A30 1.93072 0.00000 0.00000 0.00055 0.00061 1.93133 A31 1.95732 -0.00020 0.00000 -0.00049 -0.00053 1.95678 A32 1.95722 -0.00018 0.00000 -0.00227 -0.00234 1.95489 D1 -2.30348 0.00063 0.00000 0.06113 0.06216 -2.24132 D2 0.81934 -0.00238 0.00000 -0.02505 -0.02699 0.79235 D3 1.12275 0.00541 0.00000 0.12305 0.12498 1.24773 D4 -2.03761 0.00239 0.00000 0.03687 0.03584 -2.00178 D5 -0.07781 -0.00083 0.00000 -0.23279 -0.23229 -0.31010 D6 2.99708 -0.00025 0.00000 -0.17900 -0.17836 2.81873 D7 -2.94417 0.00276 0.00000 -0.18051 -0.18116 -3.12533 D8 0.13072 0.00334 0.00000 -0.12673 -0.12723 0.00349 D9 0.97931 -0.00015 0.00000 -0.07625 -0.07616 0.90315 D10 -2.22287 0.00069 0.00000 -0.07107 -0.07099 -2.29386 D11 -2.50459 -0.00230 0.00000 -0.04199 -0.04207 -2.54666 D12 0.57641 -0.00145 0.00000 -0.03680 -0.03689 0.53952 D13 0.06622 0.00003 0.00000 0.00719 0.00710 0.07331 D14 -3.06461 0.00038 0.00000 -0.00551 -0.00564 -3.07025 D15 2.89423 -0.00250 0.00000 0.03443 0.03456 2.92878 D16 -0.23660 -0.00215 0.00000 0.02173 0.02182 -0.21478 D17 0.38859 -0.00082 0.00000 -0.09446 -0.09296 0.29563 D18 -2.73213 0.00236 0.00000 -0.00010 -0.00159 -2.73372 D19 -2.68874 -0.00154 0.00000 -0.09982 -0.09833 -2.78707 D20 0.47373 0.00164 0.00000 -0.00546 -0.00696 0.46677 D21 -3.05631 -0.00139 0.00000 -0.04300 -0.04284 -3.09914 D22 0.02744 -0.00086 0.00000 0.00420 0.00404 0.03148 D23 -3.10134 -0.00058 0.00000 0.00439 0.00435 -3.09699 D24 0.04984 -0.00026 0.00000 -0.00701 -0.00697 0.04286 D25 -1.13164 -0.00015 0.00000 0.14908 0.14910 -0.98255 D26 0.98509 0.00011 0.00000 0.15441 0.15439 1.13948 D27 3.06933 0.00011 0.00000 0.14874 0.14874 -3.06511 D28 -1.27464 0.00008 0.00000 -0.33149 -0.33141 -1.60605 D29 0.84609 -0.00006 0.00000 -0.33065 -0.33074 0.51535 D30 2.93232 0.00006 0.00000 -0.32309 -0.32308 2.60924 Item Value Threshold Converged? Maximum Force 0.040915 0.000450 NO RMS Force 0.006532 0.000300 NO Maximum Displacement 1.106364 0.001800 NO RMS Displacement 0.282442 0.001200 NO Predicted change in Energy=-1.082988D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.754555 0.298911 -0.614066 2 6 0 0.206534 1.310270 -0.565021 3 6 0 -0.694502 2.196946 0.102271 4 6 0 -1.951509 1.674258 -0.160081 5 1 0 -2.209128 -0.057997 -1.545221 6 1 0 0.094523 1.036411 -1.615325 7 1 0 -2.899252 2.190324 -0.149625 8 1 0 -0.407855 3.038516 0.710776 9 6 0 -1.331773 -0.773555 0.307828 10 6 0 1.537442 1.033907 0.021066 11 8 0 -0.821449 -0.754959 1.401780 12 8 0 2.039895 1.381559 1.060227 13 8 0 -1.647291 -1.975475 -0.311257 14 8 0 2.211443 0.227602 -0.882123 15 6 0 -1.365342 -3.179698 0.448669 16 6 0 3.533730 -0.222481 -0.487642 17 1 0 -0.309948 -3.204973 0.735695 18 1 0 -2.004658 -3.205975 1.336504 19 1 0 -1.616223 -3.972269 -0.264024 20 1 0 4.260023 0.499564 -0.869367 21 1 0 3.615490 -0.314206 0.601734 22 1 0 3.614928 -1.192633 -0.988223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.207061 0.000000 3 C 2.288970 1.429454 0.000000 4 C 1.461667 2.225671 1.386397 0.000000 5 H 1.095933 2.944209 3.176962 2.232865 0.000000 6 H 2.228343 1.091184 2.218003 2.590527 2.551363 7 H 2.259088 3.254682 2.219102 1.079189 2.734759 8 H 3.327798 2.234271 1.077351 2.236618 4.233497 9 C 1.476082 2.733236 3.045036 2.568034 2.171536 10 C 3.432325 1.480268 2.518100 3.551851 4.205032 11 O 2.458651 3.031538 3.227783 3.101216 3.331099 12 O 4.286401 2.451067 3.009895 4.184033 5.187955 13 O 2.296962 3.781161 4.299757 3.665509 2.348414 14 O 3.975686 2.300519 3.645801 4.465908 4.479142 15 C 3.658089 4.863967 5.429394 4.926972 3.799025 16 C 5.315429 3.664089 4.907094 5.813154 5.841741 17 H 4.023176 4.727158 5.452507 5.225325 4.325842 18 H 4.018893 5.376024 5.694857 5.104827 4.272694 19 H 4.287732 5.596271 6.248436 5.657427 4.161072 20 H 6.023337 4.144955 5.326585 6.361299 6.528213 21 H 5.539988 3.952369 5.013121 5.960355 6.212989 22 H 5.585342 4.249797 5.590135 6.315861 5.959637 6 7 8 9 10 6 H 0.000000 7 H 3.527390 0.000000 8 H 3.109911 2.768895 0.000000 9 C 3.001469 3.383908 3.943080 0.000000 10 C 2.181696 4.588103 2.877209 3.403167 0.000000 11 O 3.626421 3.924132 3.878015 1.207272 3.266616 12 O 3.325985 5.149079 2.976424 4.071703 1.205478 13 O 3.715638 4.352862 5.265060 1.388319 4.394240 14 O 2.381829 5.523408 4.159241 3.869455 1.385697 15 C 4.915980 5.616758 6.296957 2.410495 5.134537 16 C 3.832052 6.878891 5.254179 4.960803 2.412978 17 H 4.866233 6.049587 6.244306 2.671888 4.678851 18 H 5.578324 5.668238 6.475723 2.725365 5.679212 19 H 5.462558 6.295776 7.180633 3.261854 5.923570 20 H 4.265683 7.391341 5.543664 5.854469 2.913905 21 H 4.374554 7.019905 5.238314 4.977227 2.544183 22 H 4.213685 7.387975 6.080460 5.130811 3.208129 11 12 13 14 15 11 O 0.000000 12 O 3.587291 0.000000 13 O 2.259684 5.171653 0.000000 14 O 3.921744 2.265782 4.479874 0.000000 15 C 2.661503 5.724920 1.451598 5.116062 0.000000 16 C 4.777136 2.683353 5.472392 1.451424 5.798510 17 H 2.589955 5.163658 2.096725 4.556020 1.094019 18 H 2.722448 6.122108 2.087333 5.872586 1.094379 19 H 3.709131 6.616972 1.997594 5.715942 1.095008 20 H 5.705550 3.070866 6.429127 2.066593 6.849739 21 H 4.529985 2.359732 5.593768 2.113465 5.748318 22 H 5.058173 3.647375 5.363028 1.999523 5.551232 16 17 18 19 20 16 C 0.000000 17 H 5.016540 0.000000 18 H 6.549999 1.798058 0.000000 19 H 6.374396 1.815085 1.816529 0.000000 20 H 1.092962 6.097906 7.605466 7.409049 0.000000 21 H 1.096284 4.876838 6.363040 6.442188 1.800495 22 H 1.094700 4.735616 6.406064 5.967896 1.814884 21 22 21 H 0.000000 22 H 1.816480 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.400748 -1.152926 -0.710943 2 6 0 -0.796573 -1.092952 -0.512703 3 6 0 -0.387605 -2.287779 0.156978 4 6 0 0.944860 -2.441737 -0.193639 5 1 0 1.905951 -1.081531 -1.680862 6 1 0 -0.639052 -0.932131 -1.580414 7 1 0 1.527466 -3.350121 -0.201282 8 1 0 -1.000227 -2.872343 0.823059 9 6 0 1.607859 0.012258 0.171254 10 6 0 -1.788582 -0.195694 0.121361 11 8 0 1.227157 0.267970 1.288027 12 8 0 -2.323864 -0.233331 1.200821 13 8 0 2.417743 0.898322 -0.526176 14 8 0 -2.053540 0.813716 -0.790256 15 6 0 2.800167 2.107204 0.180572 16 6 0 -2.967827 1.854416 -0.357065 17 1 0 1.908445 2.644634 0.516545 18 1 0 3.432802 1.843467 1.033733 19 1 0 3.350891 2.663583 -0.585056 20 1 0 -3.975486 1.562672 -0.663781 21 1 0 -2.920979 2.000203 0.728472 22 1 0 -2.608056 2.731403 -0.904631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1911561 0.6866993 0.5113627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.8044152404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995998 -0.000733 0.006799 0.089114 Ang= -10.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.145863251898 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9963 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 -0.003598132 0.030188125 0.015301356 2 6 -0.007726297 0.012184552 0.006829073 3 6 0.007135628 -0.017916642 -0.007474924 4 6 0.000877797 -0.025730066 -0.013080957 5 1 -0.003211023 0.002687041 0.003570267 6 1 0.001749857 0.000367378 -0.001751814 7 1 0.000769190 -0.001906813 -0.002820107 8 1 0.000010966 -0.001126586 0.002406455 9 6 0.005302360 0.002475948 -0.004652656 10 6 -0.000969626 -0.002681056 -0.002561613 11 8 -0.001527124 0.000491276 0.002363769 12 8 -0.000112787 0.002011553 0.000600953 13 8 -0.000227039 0.000389416 0.000415396 14 8 0.000561242 0.000526656 0.002706008 15 6 -0.000429817 -0.000582630 -0.000449866 16 6 0.000169509 -0.001187988 -0.001682023 17 1 0.000508677 0.000317437 -0.000077957 18 1 -0.000129525 -0.000020346 -0.000030854 19 1 -0.000013434 -0.000171283 0.000128915 20 1 0.000058639 0.000385101 -0.000305839 21 1 -0.000406743 -0.000195070 0.000280409 22 1 0.001207680 -0.000506004 0.000286008 ------------------------------------------------------------------- Cartesian Forces: Max 0.030188125 RMS 0.006548074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.039256317 RMS 0.004918702 Search for a saddle point. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18718 -0.00522 0.00131 0.00347 0.00684 Eigenvalues --- 0.01267 0.01506 0.01540 0.01922 0.02286 Eigenvalues --- 0.03211 0.04167 0.04583 0.05009 0.05409 Eigenvalues --- 0.06009 0.06033 0.06049 0.06126 0.08363 Eigenvalues --- 0.08590 0.08922 0.09558 0.11233 0.11387 Eigenvalues --- 0.12166 0.12707 0.13650 0.13807 0.14317 Eigenvalues --- 0.14375 0.14939 0.14962 0.15852 0.17246 Eigenvalues --- 0.18312 0.21646 0.21922 0.24208 0.25805 Eigenvalues --- 0.25890 0.26258 0.26294 0.26751 0.26851 Eigenvalues --- 0.27528 0.27547 0.27717 0.28393 0.35802 Eigenvalues --- 0.36477 0.42357 0.43616 0.49760 0.50478 Eigenvalues --- 0.52025 0.57588 0.69307 0.90467 0.90960 Eigenvectors required to have negative eigenvalues: D3 D4 A10 A7 D10 1 -0.33194 -0.31412 0.29807 0.29539 -0.28496 D9 R1 R4 A12 A9 1 -0.28485 -0.27421 -0.24496 -0.20359 -0.19452 RFO step: Lambda0=1.268746700D-03 Lambda=-8.31790139D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13785824 RMS(Int)= 0.02762328 Iteration 2 RMS(Cart)= 0.05259265 RMS(Int)= 0.00331475 Iteration 3 RMS(Cart)= 0.00341809 RMS(Int)= 0.00026458 Iteration 4 RMS(Cart)= 0.00000955 RMS(Int)= 0.00026450 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76215 -0.03926 0.00000 -0.10445 -0.10445 2.65771 R2 2.07101 -0.00258 0.00000 0.00331 0.00331 2.07432 R3 2.78939 -0.00255 0.00000 0.00771 0.00771 2.79710 R4 2.70128 -0.01227 0.00000 -0.03622 -0.03622 2.66506 R5 2.06204 0.00141 0.00000 0.00720 0.00720 2.06924 R6 2.79730 0.00050 0.00000 0.01126 0.01126 2.80856 R7 2.61991 -0.00167 0.00000 -0.00408 -0.00408 2.61583 R8 2.03590 0.00048 0.00000 0.00292 0.00292 2.03881 R9 2.03937 -0.00161 0.00000 -0.00747 -0.00747 2.03191 R10 2.28141 0.00150 0.00000 0.00254 0.00254 2.28396 R11 2.62354 0.00013 0.00000 -0.00211 -0.00211 2.62144 R12 2.27802 0.00105 0.00000 0.00308 0.00308 2.28110 R13 2.61859 0.00050 0.00000 -0.00975 -0.00975 2.60884 R14 2.74312 0.00014 0.00000 0.00003 0.00003 2.74315 R15 2.74279 0.00102 0.00000 0.00235 0.00235 2.74514 R16 2.06740 0.00046 0.00000 0.00216 0.00216 2.06955 R17 2.06808 0.00005 0.00000 -0.00083 -0.00083 2.06724 R18 2.06926 0.00004 0.00000 0.00013 0.00013 2.06939 R19 2.06540 0.00040 0.00000 0.00015 0.00015 2.06555 R20 2.07168 0.00026 0.00000 0.00333 0.00333 2.07501 R21 2.06868 0.00041 0.00000 -0.00022 -0.00022 2.06846 A1 2.11115 -0.00352 0.00000 -0.02950 -0.03009 2.08106 A2 2.12735 0.00112 0.00000 0.02853 0.02792 2.15527 A3 1.99636 0.00252 0.00000 -0.01945 -0.02014 1.97622 A4 2.14159 0.00211 0.00000 0.01005 0.00890 2.15049 A5 2.09176 -0.00145 0.00000 -0.01929 -0.02026 2.07149 A6 2.01146 -0.00076 0.00000 -0.01180 -0.01272 1.99874 A7 1.82277 0.00720 0.00000 -0.02332 -0.02340 1.79936 A8 2.19013 -0.00323 0.00000 0.00780 0.00771 2.19784 A9 2.26871 -0.00398 0.00000 0.01424 0.01415 2.28286 A10 1.86643 -0.00603 0.00000 -0.08299 -0.08307 1.78337 A11 2.17889 0.00094 0.00000 0.03472 0.03463 2.21351 A12 2.23206 0.00541 0.00000 0.05080 0.05073 2.28280 A13 2.31286 -0.00034 0.00000 0.00494 0.00457 2.31744 A14 1.86024 -0.00035 0.00000 -0.00564 -0.00600 1.85424 A15 2.11002 0.00068 0.00000 0.00017 -0.00019 2.10983 A16 2.29457 -0.00273 0.00000 -0.03307 -0.03316 2.26141 A17 1.86282 0.00263 0.00000 0.03082 0.03074 1.89356 A18 2.12579 0.00011 0.00000 0.00229 0.00220 2.12800 A19 2.02708 0.00084 0.00000 0.00071 0.00071 2.02779 A20 2.03355 0.00292 0.00000 0.00950 0.00950 2.04304 A21 1.92185 -0.00065 0.00000 0.00468 0.00468 1.92653 A22 1.90833 -0.00001 0.00000 -0.00874 -0.00874 1.89959 A23 1.78772 0.00041 0.00000 -0.00020 -0.00021 1.78751 A24 1.92854 0.00024 0.00000 0.00553 0.00553 1.93407 A25 1.95526 0.00008 0.00000 -0.00114 -0.00114 1.95412 A26 1.95713 -0.00010 0.00000 -0.00079 -0.00080 1.95633 A27 1.88138 -0.00060 0.00000 -0.02465 -0.02462 1.85676 A28 1.94332 -0.00082 0.00000 0.01378 0.01375 1.95707 A29 1.79067 0.00220 0.00000 0.01370 0.01366 1.80433 A30 1.93133 0.00027 0.00000 0.00388 0.00392 1.93525 A31 1.95678 -0.00042 0.00000 -0.00159 -0.00156 1.95522 A32 1.95489 -0.00054 0.00000 -0.00513 -0.00523 1.94966 D1 -2.24132 -0.00430 0.00000 -0.08631 -0.08606 -2.32739 D2 0.79235 -0.00105 0.00000 -0.06061 -0.06051 0.73185 D3 1.24773 -0.00522 0.00000 -0.01136 -0.01146 1.23627 D4 -2.00178 -0.00197 0.00000 0.01434 0.01409 -1.98768 D5 -0.31010 0.00147 0.00000 -0.11936 -0.11941 -0.42951 D6 2.81873 0.00009 0.00000 -0.17056 -0.17065 2.64808 D7 -3.12533 0.00172 0.00000 -0.04632 -0.04623 3.11163 D8 0.00349 0.00033 0.00000 -0.09751 -0.09747 -0.09398 D9 0.90315 0.00079 0.00000 0.11838 0.11851 1.02166 D10 -2.29386 0.00050 0.00000 0.09633 0.09655 -2.19731 D11 -2.54666 0.00026 0.00000 0.03383 0.03361 -2.51305 D12 0.53952 -0.00003 0.00000 0.01178 0.01164 0.55116 D13 0.07331 -0.00115 0.00000 -0.12662 -0.12688 -0.05357 D14 -3.07025 -0.00062 0.00000 -0.10201 -0.10249 3.11045 D15 2.92878 -0.00114 0.00000 -0.20122 -0.20075 2.72804 D16 -0.21478 -0.00060 0.00000 -0.17661 -0.17635 -0.39112 D17 0.29563 0.00340 0.00000 0.12010 0.12014 0.41576 D18 -2.73372 0.00041 0.00000 0.09510 0.09499 -2.63873 D19 -2.78707 0.00365 0.00000 0.14392 0.14403 -2.64304 D20 0.46677 0.00066 0.00000 0.11892 0.11888 0.58565 D21 -3.09914 0.00023 0.00000 -0.02266 -0.02274 -3.12189 D22 0.03148 -0.00097 0.00000 -0.06659 -0.06651 -0.03503 D23 -3.09699 -0.00049 0.00000 -0.03760 -0.03783 -3.13482 D24 0.04286 -0.00003 0.00000 -0.01596 -0.01572 0.02714 D25 -0.98255 0.00007 0.00000 0.16081 0.16081 -0.82173 D26 1.13948 -0.00005 0.00000 0.16501 0.16499 1.30447 D27 -3.06511 0.00005 0.00000 0.16009 0.16010 -2.90501 D28 -1.60605 0.00046 0.00000 -0.33645 -0.33645 -1.94250 D29 0.51535 -0.00011 0.00000 -0.33932 -0.33943 0.17592 D30 2.60924 0.00013 0.00000 -0.33075 -0.33063 2.27861 Item Value Threshold Converged? Maximum Force 0.039256 0.000450 NO RMS Force 0.004919 0.000300 NO Maximum Displacement 0.547510 0.001800 NO RMS Displacement 0.167626 0.001200 NO Predicted change in Energy=-6.369593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652103 0.344563 -0.616960 2 6 0 0.158875 1.366085 -0.592932 3 6 0 -0.734711 2.150678 0.165241 4 6 0 -1.973776 1.644818 -0.188223 5 1 0 -2.075211 -0.029647 -1.558160 6 1 0 0.126313 1.306987 -1.685847 7 1 0 -2.939992 2.115119 -0.225401 8 1 0 -0.459938 2.897821 0.893451 9 6 0 -1.222874 -0.735025 0.300169 10 6 0 1.467513 0.995266 0.006091 11 8 0 -0.699067 -0.726926 1.389351 12 8 0 1.941504 1.307205 1.071518 13 8 0 -1.615314 -1.926329 -0.292386 14 8 0 2.151091 0.200910 -0.892577 15 6 0 -1.318377 -3.138648 0.448757 16 6 0 3.461496 -0.277835 -0.487756 17 1 0 -0.283463 -3.123081 0.806648 18 1 0 -2.017918 -3.221270 1.285725 19 1 0 -1.480419 -3.919238 -0.301982 20 1 0 4.187190 0.234202 -1.124880 21 1 0 3.664355 -0.080662 0.573223 22 1 0 3.415353 -1.350948 -0.698494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.079357 0.000000 3 C 2.171520 1.410287 0.000000 4 C 1.406397 2.188534 1.384238 0.000000 5 H 1.097684 2.805507 3.085590 2.165836 0.000000 6 H 2.287257 1.094996 2.209006 2.601419 2.578682 7 H 2.224151 3.209222 2.239895 1.075239 2.669104 8 H 3.197143 2.222269 1.078893 2.243154 4.146030 9 C 1.480159 2.668619 2.929811 2.542839 2.162734 10 C 3.247092 1.486226 2.492006 3.507441 4.006023 11 O 2.466100 3.007691 3.127350 3.120704 3.326829 12 O 4.085542 2.439596 2.948714 4.126785 4.983611 13 O 2.294265 3.752075 4.196055 3.590604 2.326175 14 O 3.815872 2.327304 3.639839 4.426682 4.284598 15 C 3.657852 4.853866 5.328979 4.869993 3.777089 16 C 5.152957 3.690643 4.892059 5.773084 5.644687 17 H 3.990538 4.723040 5.331751 5.155559 4.286258 18 H 4.058226 5.414020 5.635595 5.084612 4.275210 19 H 4.278864 5.541352 6.133372 5.587043 4.130457 20 H 5.862380 4.217991 5.437132 6.389418 6.282914 21 H 5.464620 3.967541 4.949455 5.945217 6.122745 22 H 5.344203 4.242412 5.498223 6.186897 5.712368 6 7 8 9 10 6 H 0.000000 7 H 3.491162 0.000000 8 H 3.086620 2.831098 0.000000 9 C 3.151885 3.368685 3.759205 0.000000 10 C 2.181430 4.553433 2.849945 3.212253 0.000000 11 O 3.778213 3.963129 3.666318 1.208619 3.094094 12 O 3.301209 5.115049 2.885948 3.844343 1.207108 13 O 3.928019 4.253535 5.100346 1.387205 4.257773 14 O 2.439755 5.479821 4.157005 3.698953 1.380537 15 C 5.138806 5.539512 6.113397 2.410105 5.004636 16 C 3.882078 6.839160 5.231651 4.772125 2.416742 17 H 5.099603 5.963306 6.024113 2.615689 4.546163 18 H 5.825211 5.622346 6.326488 2.790131 5.618262 19 H 5.640044 6.208839 6.995908 3.250866 5.739126 20 H 4.237484 7.425876 5.724013 5.677936 3.042196 21 H 4.421165 7.005473 5.097421 4.938396 2.511050 22 H 4.342495 7.254505 5.966926 4.784333 3.129735 11 12 13 14 15 11 O 0.000000 12 O 3.348331 0.000000 13 O 2.259717 4.996693 0.000000 14 O 3.767157 2.263953 4.367056 0.000000 15 C 2.661704 5.547997 1.451614 4.998903 0.000000 16 C 4.586447 2.693337 5.341321 1.452667 5.648760 17 H 2.500766 4.964683 2.100933 4.456831 1.095160 18 H 2.823449 6.019136 2.080721 5.816954 1.093938 19 H 3.696211 6.396231 1.997492 5.523793 1.095074 20 H 5.578587 3.319428 6.247399 2.049579 6.645579 21 H 4.485885 2.267749 5.659565 2.125516 5.847597 22 H 4.655851 3.517236 5.079724 2.011042 5.188473 16 17 18 19 20 16 C 0.000000 17 H 4.878076 0.000000 18 H 6.467846 1.802079 0.000000 19 H 6.141405 1.815387 1.815731 0.000000 20 H 1.093042 5.915141 7.500312 7.074604 0.000000 21 H 1.098046 4.989596 6.531409 6.478376 1.804453 22 H 1.094583 4.368884 6.079117 5.542736 1.813902 21 22 21 H 0.000000 22 H 1.814633 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.297467 -1.136044 -0.703354 2 6 0 -0.774209 -1.177503 -0.529663 3 6 0 -0.303180 -2.267968 0.230551 4 6 0 0.999385 -2.419881 -0.212577 5 1 0 1.778462 -1.035653 -1.684921 6 1 0 -0.795778 -1.174325 -1.624442 7 1 0 1.625364 -3.292364 -0.267906 8 1 0 -0.844328 -2.773402 1.015220 9 6 0 1.493212 0.045609 0.166274 10 6 0 -1.708065 -0.213343 0.108442 11 8 0 1.106418 0.319720 1.278035 12 8 0 -2.195658 -0.231029 1.212547 13 8 0 2.356465 0.890530 -0.515810 14 8 0 -1.999812 0.782023 -0.802609 15 6 0 2.718442 2.121038 0.163899 16 6 0 -2.898319 1.836092 -0.364584 17 1 0 1.826385 2.608104 0.571792 18 1 0 3.432343 1.888296 0.959435 19 1 0 3.174561 2.708583 -0.639801 20 1 0 -3.822947 1.709281 -0.933549 21 1 0 -3.093765 1.790981 0.714986 22 1 0 -2.368000 2.752543 -0.642054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1923609 0.7313766 0.5373088 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.8318062967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.004750 -0.000592 -0.005506 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.147624696938 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9963 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 0.008996127 -0.016665915 -0.015017938 2 6 0.005231409 -0.015793807 -0.005589860 3 6 -0.007144236 0.017375607 0.007032998 4 6 -0.006687739 0.017040235 0.011785562 5 1 -0.001945249 -0.001593591 -0.000468580 6 1 0.000675731 0.000599432 -0.000505855 7 1 0.000163020 0.000654077 -0.000079176 8 1 -0.000779845 0.000512334 0.000584219 9 6 -0.000856461 -0.002903154 0.005185856 10 6 0.001183155 0.000808651 0.001047460 11 8 -0.000915832 0.000521016 -0.002381839 12 8 0.000686832 0.001061253 -0.000360442 13 8 0.002043771 0.000860613 -0.000375317 14 8 -0.000412661 0.000867932 0.000316648 15 6 -0.000272910 -0.000888348 -0.000787715 16 6 -0.000254801 -0.001971087 -0.000944123 17 1 0.000044682 0.000016739 0.000208766 18 1 0.000005163 0.000103337 0.000151491 19 1 -0.000038666 -0.000416272 0.000221506 20 1 -0.000288023 0.000482641 -0.000465686 21 1 -0.000877696 -0.000017281 -0.000059335 22 1 0.001444232 -0.000654413 0.000501361 ------------------------------------------------------------------- Cartesian Forces: Max 0.017375607 RMS 0.005283591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025041634 RMS 0.003786373 Search for a saddle point. Step number 10 out of a maximum of 93 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 --- -0.18947 -0.00212 0.00130 0.00254 0.00693 Eigenvalues --- 0.01307 0.01498 0.01541 0.01925 0.02284 Eigenvalues --- 0.03208 0.04166 0.04765 0.05009 0.05412 Eigenvalues --- 0.06009 0.06033 0.06047 0.06126 0.08359 Eigenvalues --- 0.08607 0.08862 0.09550 0.11231 0.11385 Eigenvalues --- 0.12159 0.12734 0.13646 0.13845 0.14313 Eigenvalues --- 0.14372 0.14930 0.14961 0.15950 0.17344 Eigenvalues --- 0.18313 0.21658 0.21930 0.25079 0.25811 Eigenvalues --- 0.25891 0.26261 0.26293 0.26759 0.26905 Eigenvalues --- 0.27547 0.27561 0.27718 0.29246 0.35804 Eigenvalues --- 0.36488 0.42361 0.43634 0.49778 0.50485 Eigenvalues --- 0.52091 0.57598 0.69511 0.90468 0.90962 Eigenvectors required to have negative eigenvalues: D3 D4 A10 A7 D9 1 0.32639 0.30925 -0.30089 -0.29593 0.29188 D10 R1 R4 A12 A9 1 0.29041 0.26834 0.24162 0.20502 0.19404 RFO step: Lambda0=1.021697968D-03 Lambda=-5.62198892D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20921876 RMS(Int)= 0.04782301 Iteration 2 RMS(Cart)= 0.12779296 RMS(Int)= 0.01487049 Iteration 3 RMS(Cart)= 0.01589265 RMS(Int)= 0.00031839 Iteration 4 RMS(Cart)= 0.00021116 RMS(Int)= 0.00028920 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00028920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65771 0.02504 0.00000 0.05852 0.05852 2.71622 R2 2.07432 0.00169 0.00000 -0.00089 -0.00089 2.07343 R3 2.79710 0.00335 0.00000 0.00371 0.00371 2.80080 R4 2.66506 0.01607 0.00000 0.02978 0.02978 2.69484 R5 2.06924 0.00045 0.00000 0.00073 0.00073 2.06997 R6 2.80856 0.00117 0.00000 0.00270 0.00270 2.81126 R7 2.61583 0.00111 0.00000 0.00679 0.00679 2.62262 R8 2.03881 0.00055 0.00000 0.00120 0.00120 2.04001 R9 2.03191 0.00014 0.00000 -0.00137 -0.00137 2.03054 R10 2.28396 -0.00254 0.00000 -0.00276 -0.00276 2.28120 R11 2.62144 0.00002 0.00000 -0.00390 -0.00390 2.61754 R12 2.28110 0.00023 0.00000 -0.00074 -0.00074 2.28037 R13 2.60884 0.00097 0.00000 0.00031 0.00031 2.60915 R14 2.74315 0.00083 0.00000 0.00225 0.00225 2.74541 R15 2.74514 0.00046 0.00000 0.00111 0.00111 2.74625 R16 2.06955 0.00011 0.00000 0.00287 0.00287 2.07242 R17 2.06724 0.00010 0.00000 -0.00073 -0.00073 2.06651 R18 2.06939 0.00015 0.00000 -0.00101 -0.00101 2.06838 R19 2.06555 0.00031 0.00000 0.00060 0.00060 2.06615 R20 2.07501 -0.00022 0.00000 0.00219 0.00219 2.07720 R21 2.06846 0.00048 0.00000 -0.00121 -0.00121 2.06725 A1 2.08106 0.00111 0.00000 -0.01095 -0.01112 2.06994 A2 2.15527 -0.00061 0.00000 -0.00209 -0.00228 2.15300 A3 1.97622 -0.00079 0.00000 0.00026 0.00004 1.97626 A4 2.15049 -0.00055 0.00000 0.00377 0.00352 2.15401 A5 2.07149 0.00244 0.00000 0.01070 0.01052 2.08202 A6 1.99874 -0.00196 0.00000 -0.02686 -0.02700 1.97174 A7 1.79936 -0.00878 0.00000 0.01086 0.01001 1.80938 A8 2.19784 0.00497 0.00000 0.00863 0.00767 2.20552 A9 2.28286 0.00357 0.00000 -0.02511 -0.02583 2.25702 A10 1.78337 -0.00181 0.00000 0.04326 0.04237 1.82573 A11 2.21351 0.00111 0.00000 -0.02930 -0.03018 2.18333 A12 2.28280 0.00037 0.00000 -0.02017 -0.02109 2.26171 A13 2.31744 -0.00068 0.00000 -0.01216 -0.01220 2.30524 A14 1.85424 0.00013 0.00000 0.00268 0.00265 1.85689 A15 2.10983 0.00063 0.00000 0.01029 0.01026 2.12009 A16 2.26141 0.00129 0.00000 0.00372 0.00369 2.26511 A17 1.89356 -0.00243 0.00000 -0.01160 -0.01162 1.88194 A18 2.12800 0.00113 0.00000 0.00764 0.00761 2.13561 A19 2.02779 0.00152 0.00000 0.00544 0.00544 2.03323 A20 2.04304 0.00194 0.00000 0.00760 0.00760 2.05065 A21 1.92653 0.00000 0.00000 0.00536 0.00535 1.93188 A22 1.89959 -0.00027 0.00000 -0.01051 -0.01051 1.88908 A23 1.78751 0.00079 0.00000 0.00459 0.00458 1.79209 A24 1.93407 -0.00022 0.00000 -0.00396 -0.00397 1.93010 A25 1.95412 -0.00006 0.00000 0.00309 0.00307 1.95719 A26 1.95633 -0.00017 0.00000 0.00176 0.00176 1.95809 A27 1.85676 -0.00114 0.00000 -0.02981 -0.02977 1.82699 A28 1.95707 -0.00156 0.00000 0.00152 0.00148 1.95855 A29 1.80433 0.00293 0.00000 0.02935 0.02939 1.83372 A30 1.93525 0.00058 0.00000 0.01107 0.01103 1.94628 A31 1.95522 -0.00022 0.00000 -0.00038 -0.00022 1.95500 A32 1.94966 -0.00053 0.00000 -0.01177 -0.01183 1.93783 D1 -2.32739 0.00149 0.00000 -0.05799 -0.05803 -2.38542 D2 0.73185 -0.00238 0.00000 -0.13102 -0.13083 0.60101 D3 1.23627 0.00247 0.00000 -0.02154 -0.02172 1.21455 D4 -1.98768 -0.00140 0.00000 -0.09457 -0.09452 -2.08221 D5 -0.42951 -0.00003 0.00000 0.07815 0.07815 -0.35135 D6 2.64808 0.00153 0.00000 0.09418 0.09411 2.74218 D7 3.11163 0.00049 0.00000 0.11506 0.11513 -3.05643 D8 -0.09398 0.00205 0.00000 0.13109 0.13108 0.03711 D9 1.02166 0.00095 0.00000 0.01287 0.01343 1.03509 D10 -2.19731 -0.00201 0.00000 -0.05788 -0.05824 -2.25555 D11 -2.51305 0.00034 0.00000 -0.03033 -0.02997 -2.54302 D12 0.55116 -0.00262 0.00000 -0.10108 -0.10163 0.44953 D13 -0.05357 -0.00082 0.00000 -0.23475 -0.23489 -0.28846 D14 3.11045 -0.00089 0.00000 -0.22221 -0.22236 2.88809 D15 2.72804 -0.00117 0.00000 -0.26842 -0.26827 2.45977 D16 -0.39112 -0.00124 0.00000 -0.25588 -0.25574 -0.64686 D17 0.41576 -0.00714 0.00000 -0.11336 -0.11290 0.30287 D18 -2.63873 -0.00309 0.00000 -0.03572 -0.03518 -2.67391 D19 -2.64304 -0.00402 0.00000 -0.03997 -0.04051 -2.68354 D20 0.58565 0.00004 0.00000 0.03767 0.03721 0.62286 D21 -3.12189 -0.00038 0.00000 0.01381 0.01372 -3.10816 D22 -0.03503 0.00090 0.00000 0.02656 0.02664 -0.00839 D23 -3.13482 0.00041 0.00000 0.02073 0.02072 -3.11410 D24 0.02714 0.00034 0.00000 0.03215 0.03216 0.05930 D25 -0.82173 0.00020 0.00000 0.15707 0.15709 -0.66464 D26 1.30447 -0.00025 0.00000 0.14873 0.14873 1.45320 D27 -2.90501 -0.00016 0.00000 0.14847 0.14845 -2.75656 D28 -1.94250 0.00072 0.00000 -0.31516 -0.31533 -2.25783 D29 0.17592 -0.00024 0.00000 -0.32018 -0.32020 -0.14428 D30 2.27861 0.00011 0.00000 -0.31552 -0.31534 1.96327 Item Value Threshold Converged? Maximum Force 0.025042 0.000450 NO RMS Force 0.003786 0.000300 NO Maximum Displacement 1.453063 0.001800 NO RMS Displacement 0.313566 0.001200 NO Predicted change in Energy=-4.167094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731155 0.369813 -0.584042 2 6 0 0.136260 1.391963 -0.565037 3 6 0 -0.748992 2.228578 0.176591 4 6 0 -2.001499 1.687486 -0.077423 5 1 0 -2.299573 0.014210 -1.452560 6 1 0 0.070537 1.255912 -1.649949 7 1 0 -2.966092 2.160877 -0.070635 8 1 0 -0.465039 2.994253 0.882635 9 6 0 -1.190458 -0.729144 0.250595 10 6 0 1.493569 1.109388 -0.025607 11 8 0 -0.595649 -0.729775 1.301040 12 8 0 2.114492 1.677641 0.839095 13 8 0 -1.547270 -1.910143 -0.379125 14 8 0 2.015917 0.044350 -0.732134 15 6 0 -1.158625 -3.142144 0.285537 16 6 0 3.333955 -0.433097 -0.349026 17 1 0 -0.166455 -3.040065 0.741473 18 1 0 -1.909641 -3.372110 1.046421 19 1 0 -1.163609 -3.868666 -0.533095 20 1 0 3.897134 -0.473002 -1.285333 21 1 0 3.818009 0.226868 0.384723 22 1 0 3.164708 -1.429148 0.070434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.128941 0.000000 3 C 2.235669 1.426046 0.000000 4 C 1.437363 2.212491 1.387832 0.000000 5 H 1.097213 2.935845 3.156242 2.186254 0.000000 6 H 2.273196 1.095383 2.225748 2.636746 2.682947 7 H 2.235300 3.234231 2.231869 1.074516 2.638588 8 H 3.262188 2.241572 1.079529 2.233843 4.207054 9 C 1.482120 2.631451 2.991403 2.570114 2.164127 10 C 3.355244 1.487655 2.514468 3.542934 4.198039 11 O 2.460081 2.918853 3.168557 3.117647 3.322526 12 O 4.304037 2.442662 2.990315 4.216810 5.244297 13 O 2.296520 3.711164 4.251480 3.638720 2.328380 14 O 3.764094 2.318856 3.638867 4.389553 4.375314 15 C 3.663032 4.791485 5.387423 4.916046 3.779591 16 C 5.133734 3.688191 4.902167 5.747844 5.757994 17 H 3.979013 4.630494 5.330764 5.136898 4.323490 18 H 4.085615 5.429447 5.785449 5.183722 4.226596 19 H 4.276612 5.418939 6.152394 5.637422 4.148802 20 H 5.734089 4.259236 5.569761 6.396923 6.218079 21 H 5.634905 3.976778 4.990757 6.017778 6.391059 22 H 5.256812 4.187361 5.357918 6.035311 5.853303 6 7 8 9 10 6 H 0.000000 7 H 3.540383 0.000000 8 H 3.118117 2.803302 0.000000 9 C 3.023677 3.407094 3.845698 0.000000 10 C 2.164480 4.582164 2.865967 3.265040 0.000000 11 O 3.618713 3.982005 3.749733 1.207159 3.083398 12 O 3.248222 5.183962 2.896437 4.130574 1.206718 13 O 3.775738 4.322201 5.178451 1.385142 4.299912 14 O 2.468759 5.453227 4.179061 3.441641 1.380700 15 C 4.959822 5.613896 6.204269 2.413463 5.020604 16 C 3.898083 6.818856 5.262706 4.573565 2.422990 17 H 4.922446 5.962155 6.043349 2.574859 4.534540 18 H 5.710525 5.742634 6.530258 2.852337 5.728429 19 H 5.388114 6.310167 7.042155 3.235968 5.665612 20 H 4.214847 7.450952 5.979172 5.320552 3.141336 21 H 4.386612 7.069071 5.123557 5.100656 2.519967 22 H 4.443328 7.105976 5.779379 4.414741 3.040740 11 12 13 14 15 11 O 0.000000 12 O 3.654300 0.000000 13 O 2.263141 5.269227 0.000000 14 O 3.399021 2.268505 4.079334 0.000000 15 C 2.677259 5.852355 1.452807 4.611629 0.000000 16 C 4.272297 2.711814 5.099895 1.453255 5.284400 17 H 2.415526 5.241088 2.106921 4.055599 1.096677 18 H 2.961982 6.460388 2.073847 5.499587 1.093550 19 H 3.679575 6.587137 2.001679 5.045859 1.094540 20 H 5.190410 3.509454 5.703343 2.027969 5.928967 21 H 4.608164 2.283235 5.825504 2.127961 6.010571 22 H 4.017935 3.368372 4.757752 2.033478 4.655302 16 17 18 19 20 16 C 0.000000 17 H 4.498704 0.000000 18 H 6.170928 1.800540 0.000000 19 H 5.662605 1.818081 1.816041 0.000000 20 H 1.093359 5.216369 6.896415 6.140644 0.000000 21 H 1.099205 5.164888 6.796797 6.514009 1.812503 22 H 1.093942 3.760584 5.520568 5.004980 1.813496 21 22 21 H 0.000000 22 H 1.807753 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.347665 -1.233066 -0.630849 2 6 0 -0.777895 -1.138614 -0.556933 3 6 0 -0.435816 -2.313213 0.175808 4 6 0 0.908704 -2.500036 -0.113053 5 1 0 1.995448 -1.223569 -1.516379 6 1 0 -0.679188 -1.056092 -1.644734 7 1 0 1.487936 -3.405025 -0.121450 8 1 0 -1.057239 -2.820810 0.898001 9 6 0 1.476777 -0.013247 0.201046 10 6 0 -1.777619 -0.193260 0.008731 11 8 0 0.995812 0.295484 1.264338 12 8 0 -2.580621 -0.357349 0.894411 13 8 0 2.377759 0.811659 -0.451934 14 8 0 -1.690187 0.988438 -0.699985 15 6 0 2.701421 2.066425 0.204916 16 6 0 -2.559354 2.080087 -0.294028 17 1 0 1.812225 2.493556 0.684071 18 1 0 3.482198 1.873388 0.945845 19 1 0 3.061196 2.685245 -0.623119 20 1 0 -3.044202 2.406505 -1.218045 21 1 0 -3.296294 1.766637 0.458912 22 1 0 -1.887492 2.843858 0.108421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1687816 0.7697291 0.5323760 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.0941875862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999317 -0.013817 0.024409 0.024062 Ang= -4.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.148705027137 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 0.9962 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 -0.004885607 0.009281784 0.009306439 2 6 -0.000480534 0.008998101 -0.001670893 3 6 0.002108825 -0.009728101 0.000817767 4 6 0.005142460 -0.009875889 -0.008950575 5 1 0.001590807 0.000614096 -0.000806740 6 1 -0.001828862 0.000140435 0.000284620 7 1 -0.000494292 0.000099963 0.000502858 8 1 0.000846433 0.000100391 -0.000932579 9 6 -0.001539005 0.002898817 -0.001666611 10 6 -0.001752469 -0.002272202 0.000344514 11 8 0.000116807 -0.000949926 0.002513468 12 8 0.000317467 0.000775042 0.000310228 13 8 0.001115279 -0.000308794 0.000360940 14 8 0.000719251 0.001487078 0.000217692 15 6 0.000304667 0.000306722 -0.000436269 16 6 -0.000528339 -0.000568803 0.000584210 17 1 -0.000087846 -0.000182211 -0.000327367 18 1 -0.000300720 0.000050274 -0.000041442 19 1 0.000129054 -0.000455306 0.000190480 20 1 0.000042794 0.000194813 -0.000304826 21 1 -0.001241228 0.000016656 -0.000770580 22 1 0.000705056 -0.000622939 0.000474663 ------------------------------------------------------------------- Cartesian Forces: Max 0.009875889 RMS 0.003096798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014192067 RMS 0.002180733 Search for a saddle point. Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18987 -0.00191 0.00123 0.00186 0.00694 Eigenvalues --- 0.01306 0.01514 0.01547 0.01921 0.02281 Eigenvalues --- 0.03241 0.04252 0.04956 0.05038 0.05429 Eigenvalues --- 0.06009 0.06033 0.06046 0.06126 0.08310 Eigenvalues --- 0.08619 0.08903 0.09553 0.11226 0.11380 Eigenvalues --- 0.12153 0.12753 0.13671 0.13848 0.14314 Eigenvalues --- 0.14368 0.14920 0.14961 0.15961 0.17410 Eigenvalues --- 0.18311 0.21658 0.21930 0.25317 0.25814 Eigenvalues --- 0.25890 0.26262 0.26295 0.26761 0.26920 Eigenvalues --- 0.27547 0.27570 0.27718 0.29632 0.35803 Eigenvalues --- 0.36491 0.42359 0.43633 0.49780 0.50485 Eigenvalues --- 0.52099 0.57612 0.69715 0.90468 0.90965 Eigenvectors required to have negative eigenvalues: D3 D4 A10 A7 D10 1 -0.32366 -0.31141 0.30164 0.29603 -0.29247 D9 R1 R4 A12 A9 1 -0.29084 -0.26899 -0.24178 -0.20389 -0.19330 RFO step: Lambda0=3.729016721D-05 Lambda=-4.23326958D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.22909608 RMS(Int)= 0.04794208 Iteration 2 RMS(Cart)= 0.13251294 RMS(Int)= 0.01354167 Iteration 3 RMS(Cart)= 0.01438210 RMS(Int)= 0.00023705 Iteration 4 RMS(Cart)= 0.00015403 RMS(Int)= 0.00021311 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00021311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71622 -0.01419 0.00000 -0.05804 -0.05804 2.65818 R2 2.07343 -0.00038 0.00000 0.00012 0.00012 2.07355 R3 2.80080 -0.00077 0.00000 0.01210 0.01210 2.81290 R4 2.69484 -0.00702 0.00000 -0.01311 -0.01311 2.68173 R5 2.06997 -0.00019 0.00000 0.00153 0.00153 2.07150 R6 2.81126 -0.00109 0.00000 0.00086 0.00086 2.81212 R7 2.62262 -0.00168 0.00000 0.00087 0.00087 2.62349 R8 2.04001 -0.00032 0.00000 -0.00369 -0.00369 2.03632 R9 2.03054 0.00049 0.00000 0.00334 0.00334 2.03388 R10 2.28120 0.00225 0.00000 -0.00016 -0.00016 2.28104 R11 2.61754 0.00032 0.00000 -0.00506 -0.00506 2.61247 R12 2.28037 0.00075 0.00000 0.00339 0.00339 2.28376 R13 2.60915 -0.00061 0.00000 -0.00668 -0.00668 2.60246 R14 2.74541 -0.00003 0.00000 -0.00295 -0.00295 2.74245 R15 2.74625 -0.00061 0.00000 0.00143 0.00143 2.74768 R16 2.07242 -0.00023 0.00000 0.00099 0.00099 2.07341 R17 2.06651 0.00017 0.00000 0.00027 0.00027 2.06678 R18 2.06838 0.00016 0.00000 0.00097 0.00097 2.06935 R19 2.06615 0.00028 0.00000 0.00164 0.00164 2.06779 R20 2.07720 -0.00105 0.00000 -0.00434 -0.00434 2.07286 R21 2.06725 0.00064 0.00000 0.00128 0.00128 2.06853 A1 2.06994 0.00155 0.00000 0.03052 0.03053 2.10046 A2 2.15300 -0.00187 0.00000 -0.01953 -0.01952 2.13348 A3 1.97626 0.00057 0.00000 -0.00878 -0.00876 1.96750 A4 2.15401 -0.00139 0.00000 -0.01035 -0.01085 2.14315 A5 2.08202 -0.00029 0.00000 -0.01273 -0.01307 2.06895 A6 1.97174 0.00213 0.00000 0.04195 0.04170 2.01345 A7 1.80938 -0.00021 0.00000 -0.03167 -0.03240 1.77698 A8 2.20552 -0.00024 0.00000 0.00828 0.00750 2.21302 A9 2.25702 0.00094 0.00000 0.03334 0.03266 2.28968 A10 1.82573 -0.00218 0.00000 -0.02929 -0.02929 1.79644 A11 2.18333 0.00188 0.00000 0.03410 0.03410 2.21744 A12 2.26171 0.00060 0.00000 -0.00375 -0.00376 2.25795 A13 2.30524 0.00111 0.00000 0.00158 0.00157 2.30681 A14 1.85689 -0.00018 0.00000 -0.00361 -0.00363 1.85326 A15 2.12009 -0.00092 0.00000 0.00246 0.00244 2.12254 A16 2.26511 -0.00052 0.00000 -0.02162 -0.02164 2.24347 A17 1.88194 0.00038 0.00000 0.02248 0.02245 1.90439 A18 2.13561 0.00013 0.00000 -0.00124 -0.00127 2.13434 A19 2.03323 0.00097 0.00000 0.01916 0.01916 2.05239 A20 2.05065 -0.00056 0.00000 -0.00825 -0.00825 2.04240 A21 1.93188 0.00009 0.00000 -0.00218 -0.00218 1.92971 A22 1.88908 -0.00040 0.00000 -0.00670 -0.00669 1.88239 A23 1.79209 0.00073 0.00000 0.00942 0.00943 1.80152 A24 1.93010 0.00020 0.00000 0.01254 0.01255 1.94265 A25 1.95719 -0.00037 0.00000 -0.01076 -0.01075 1.94644 A26 1.95809 -0.00023 0.00000 -0.00288 -0.00286 1.95523 A27 1.82699 -0.00021 0.00000 -0.02346 -0.02348 1.80352 A28 1.95855 -0.00194 0.00000 -0.00641 -0.00646 1.95209 A29 1.83372 0.00177 0.00000 0.02621 0.02623 1.85995 A30 1.94628 0.00029 0.00000 0.00549 0.00538 1.95167 A31 1.95500 0.00004 0.00000 0.00128 0.00138 1.95638 A32 1.93783 0.00006 0.00000 -0.00319 -0.00321 1.93463 D1 -2.38542 0.00116 0.00000 0.02650 0.02647 -2.35895 D2 0.60101 0.00305 0.00000 0.03159 0.03159 0.63261 D3 1.21455 0.00034 0.00000 0.02235 0.02234 1.23689 D4 -2.08221 0.00223 0.00000 0.02744 0.02747 -2.05474 D5 -0.35135 0.00152 0.00000 0.19498 0.19499 -0.15636 D6 2.74218 0.00183 0.00000 0.20573 0.20574 2.94792 D7 -3.05643 0.00046 0.00000 0.18153 0.18152 -2.87490 D8 0.03711 0.00078 0.00000 0.19228 0.19227 0.22938 D9 1.03509 -0.00203 0.00000 -0.09934 -0.09874 0.93635 D10 -2.25555 0.00130 0.00000 -0.03157 -0.03164 -2.28719 D11 -2.54302 -0.00027 0.00000 -0.03739 -0.03732 -2.58033 D12 0.44953 0.00306 0.00000 0.03038 0.02978 0.47931 D13 -0.28846 -0.00061 0.00000 -0.34086 -0.34117 -0.62963 D14 2.88809 -0.00053 0.00000 -0.32840 -0.32878 2.55932 D15 2.45977 0.00020 0.00000 -0.29597 -0.29560 2.16417 D16 -0.64686 0.00028 0.00000 -0.28352 -0.28320 -0.93007 D17 0.30287 0.00598 0.00000 0.12960 0.12993 0.43279 D18 -2.67391 0.00383 0.00000 0.11969 0.12005 -2.55386 D19 -2.68354 0.00266 0.00000 0.06232 0.06196 -2.62159 D20 0.62286 0.00051 0.00000 0.05241 0.05208 0.67494 D21 -3.10816 -0.00033 0.00000 -0.03722 -0.03722 3.13781 D22 -0.00839 0.00001 0.00000 -0.02787 -0.02787 -0.03625 D23 -3.11410 0.00021 0.00000 0.01516 0.01510 -3.09900 D24 0.05930 0.00030 0.00000 0.02704 0.02710 0.08640 D25 -0.66464 -0.00010 0.00000 0.04713 0.04712 -0.61752 D26 1.45320 -0.00005 0.00000 0.05695 0.05696 1.51016 D27 -2.75656 -0.00012 0.00000 0.05544 0.05543 -2.70113 D28 -2.25783 0.00051 0.00000 -0.31744 -0.31762 -2.57545 D29 -0.14428 -0.00033 0.00000 -0.32921 -0.32913 -0.47341 D30 1.96327 -0.00021 0.00000 -0.32000 -0.31990 1.64338 Item Value Threshold Converged? Maximum Force 0.014192 0.000450 NO RMS Force 0.002181 0.000300 NO Maximum Displacement 1.336910 0.001800 NO RMS Displacement 0.330800 0.001200 NO Predicted change in Energy=-4.049001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715573 0.429589 -0.542058 2 6 0 0.086842 1.466175 -0.591749 3 6 0 -0.750435 2.211425 0.278563 4 6 0 -2.006004 1.709591 -0.036185 5 1 0 -2.203673 0.071241 -1.457129 6 1 0 -0.077945 1.414655 -1.674260 7 1 0 -2.958221 2.211104 -0.048678 8 1 0 -0.435364 2.912757 1.033568 9 6 0 -1.242307 -0.680208 0.329761 10 6 0 1.465286 1.133687 -0.140294 11 8 0 -0.891223 -0.710453 1.484253 12 8 0 2.222361 1.802674 0.522878 13 8 0 -1.305031 -1.827583 -0.438874 14 8 0 1.823966 -0.093257 -0.652679 15 6 0 -0.888225 -3.073415 0.177796 16 6 0 3.127274 -0.612969 -0.271315 17 1 0 -0.051906 -2.901463 0.866892 18 1 0 -1.752331 -3.495106 0.699006 19 1 0 -0.584768 -3.686763 -0.677105 20 1 0 3.440476 -1.180464 -1.152900 21 1 0 3.833506 0.191560 -0.032200 22 1 0 2.963818 -1.258729 0.597287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.079826 0.000000 3 C 2.186286 1.419110 0.000000 4 C 1.406649 2.178968 1.388293 0.000000 5 H 1.097274 2.818010 3.115271 2.177692 0.000000 6 H 2.221275 1.096193 2.213731 2.547094 2.524009 7 H 2.227418 3.181548 2.231906 1.076285 2.670597 8 H 3.207437 2.237623 1.077575 2.249197 4.171894 9 C 1.488522 2.687522 2.933615 2.535407 2.163764 10 C 3.282534 1.488109 2.499276 3.520278 4.040310 11 O 2.466816 3.162926 3.163997 3.067748 3.314408 12 O 4.304274 2.432297 3.010694 4.266179 5.148598 13 O 2.296522 3.579039 4.139550 3.628377 2.334509 14 O 3.579656 2.335196 3.578590 4.277732 4.110484 15 C 3.670658 4.706467 5.287596 4.916540 3.780509 16 C 4.961189 3.697262 4.828684 5.639159 5.503934 17 H 3.981059 4.606858 5.193813 5.088798 4.343748 18 H 4.116409 5.446367 5.809050 5.262483 4.191833 19 H 4.270985 5.197222 5.977405 5.617057 4.165559 20 H 5.436014 4.308881 5.578327 6.266069 5.789278 21 H 5.577534 3.996903 5.018859 6.033598 6.204227 22 H 5.103452 4.137137 5.093057 5.823344 5.717728 6 7 8 9 10 6 H 0.000000 7 H 3.401887 0.000000 8 H 3.115188 2.833439 0.000000 9 C 3.124146 3.383380 3.749120 0.000000 10 C 2.193982 4.553749 2.855786 3.292753 0.000000 11 O 3.892776 3.893308 3.679480 1.207074 3.404870 12 O 3.204588 5.227993 2.925165 4.266840 1.208513 13 O 3.680220 4.381356 5.039367 1.382462 4.066070 14 O 2.633380 5.342678 4.121180 3.272878 1.377164 15 C 4.922341 5.679992 6.063966 2.424027 4.831139 16 C 4.043877 6.712540 5.179369 4.411241 2.414576 17 H 5.008693 5.951745 5.829234 2.576730 4.427045 18 H 5.704534 5.879969 6.550347 2.884462 5.699404 19 H 5.222609 6.388508 6.819266 3.238133 5.265703 20 H 4.402925 7.325665 6.046259 4.937307 3.206563 21 H 4.414949 7.085646 5.173396 5.162836 2.551030 22 H 4.643192 6.894023 5.398711 4.254145 2.917752 11 12 13 14 15 11 O 0.000000 12 O 4.115149 0.000000 13 O 2.262219 5.152303 0.000000 14 O 3.509937 2.266099 3.583884 0.000000 15 C 2.700079 5.794055 1.451244 4.114245 0.000000 16 C 4.386324 2.699064 4.598771 1.454012 4.730722 17 H 2.426131 5.236367 2.104416 3.703244 1.097201 18 H 3.018678 6.625381 2.067724 5.117571 1.093692 19 H 3.691044 6.281230 2.008005 4.326186 1.095052 20 H 5.093045 3.631963 4.842359 2.011305 4.908327 21 H 5.043444 2.345120 5.535963 2.122349 5.744468 22 H 3.993577 3.150791 4.429481 2.054265 4.278703 16 17 18 19 20 16 C 0.000000 17 H 4.079204 0.000000 18 H 5.749677 1.808879 0.000000 19 H 4.836541 1.812337 1.814832 0.000000 20 H 1.094230 4.386129 5.979329 4.765554 0.000000 21 H 1.096908 5.046939 6.732589 5.914258 1.814633 22 H 1.094620 3.444685 5.220517 4.484628 1.815622 21 22 21 H 0.000000 22 H 1.804425 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.246631 -1.286772 -0.634233 2 6 0 -0.829543 -1.173438 -0.585900 3 6 0 -0.494478 -2.271895 0.247765 4 6 0 0.815686 -2.528444 -0.133036 5 1 0 1.808382 -1.233544 -1.575303 6 1 0 -0.713382 -1.198031 -1.675644 7 1 0 1.339111 -3.467226 -0.188745 8 1 0 -1.105612 -2.703688 1.023161 9 6 0 1.495238 -0.116178 0.250980 10 6 0 -1.781699 -0.153180 -0.069237 11 8 0 1.270965 0.076962 1.421204 12 8 0 -2.749514 -0.315302 0.636139 13 8 0 2.137495 0.827306 -0.529114 14 8 0 -1.437106 1.081299 -0.573116 15 6 0 2.495738 2.086391 0.097364 16 6 0 -2.227572 2.219049 -0.131709 17 1 0 1.733583 2.383655 0.828531 18 1 0 3.472998 1.958868 0.571560 19 1 0 2.536461 2.783250 -0.746358 20 1 0 -2.221221 2.883308 -1.001225 21 1 0 -3.246210 1.924187 0.148722 22 1 0 -1.698846 2.653896 0.722428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1329609 0.8339580 0.5529709 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4534655779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 -0.011214 -0.003899 0.016413 Ang= -2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.148862613741 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9962 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 0.001255761 -0.017434187 -0.005557274 2 6 0.002250969 -0.008232248 0.002804873 3 6 -0.000118263 0.006538437 -0.000540165 4 6 -0.007241857 0.015849986 0.008056219 5 1 -0.001019458 -0.000153665 -0.000369443 6 1 0.004132170 0.001209242 -0.000062422 7 1 -0.000483742 -0.000780453 0.001349729 8 1 -0.000292310 0.000469675 -0.000368462 9 6 0.003407199 0.000619071 -0.003191564 10 6 0.000355289 0.001430562 -0.002532338 11 8 -0.000308412 0.001355338 0.000656344 12 8 -0.000637615 -0.000913814 0.000554656 13 8 -0.000325000 -0.000830640 -0.002199565 14 8 -0.000150267 0.000797062 -0.000075515 15 6 0.000703160 0.000912664 0.001089641 16 6 -0.000562322 -0.000924238 0.000464592 17 1 -0.000675823 -0.000333162 0.000107391 18 1 0.000203454 -0.000028045 0.000337321 19 1 -0.000323811 0.000310569 -0.000222301 20 1 0.000088723 -0.000040833 -0.000120645 21 1 -0.000867227 0.000415114 -0.000389801 22 1 0.000609383 -0.000236434 0.000208728 ------------------------------------------------------------------- Cartesian Forces: Max 0.017434187 RMS 0.003690733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018143753 RMS 0.002723113 Search for a saddle point. Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18994 -0.00275 0.00110 0.00190 0.00778 Eigenvalues --- 0.01307 0.01527 0.01574 0.01930 0.02321 Eigenvalues --- 0.03251 0.04483 0.04986 0.05103 0.05450 Eigenvalues --- 0.06010 0.06033 0.06045 0.06126 0.08345 Eigenvalues --- 0.08641 0.09117 0.09615 0.11222 0.11378 Eigenvalues --- 0.12161 0.12759 0.13763 0.13859 0.14302 Eigenvalues --- 0.14368 0.14910 0.14962 0.16019 0.17423 Eigenvalues --- 0.18316 0.21662 0.21930 0.25454 0.25819 Eigenvalues --- 0.25889 0.26262 0.26292 0.26762 0.26929 Eigenvalues --- 0.27548 0.27570 0.27718 0.29996 0.35802 Eigenvalues --- 0.36489 0.42360 0.43645 0.49783 0.50486 Eigenvalues --- 0.52171 0.57625 0.69894 0.90470 0.90965 Eigenvectors required to have negative eigenvalues: D3 D4 A10 A7 D9 1 -0.32515 -0.31164 0.30178 0.29602 -0.29002 D10 R1 R4 A12 A9 1 -0.28975 -0.26861 -0.24172 -0.20405 -0.19424 RFO step: Lambda0=1.539153329D-05 Lambda=-5.48721113D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.27904581 RMS(Int)= 0.03628609 Iteration 2 RMS(Cart)= 0.07961715 RMS(Int)= 0.00630796 Iteration 3 RMS(Cart)= 0.00688975 RMS(Int)= 0.00042917 Iteration 4 RMS(Cart)= 0.00005003 RMS(Int)= 0.00042809 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65818 0.01814 0.00000 0.05888 0.05888 2.71706 R2 2.07355 0.00081 0.00000 0.00178 0.00178 2.07533 R3 2.81290 -0.00265 0.00000 -0.01270 -0.01270 2.80020 R4 2.68173 0.00597 0.00000 0.00880 0.00880 2.69053 R5 2.07150 -0.00062 0.00000 -0.00249 -0.00249 2.06901 R6 2.81212 -0.00177 0.00000 -0.00391 -0.00391 2.80821 R7 2.62349 0.00452 0.00000 -0.00064 -0.00064 2.62286 R8 2.03632 -0.00004 0.00000 0.00456 0.00456 2.04089 R9 2.03388 0.00005 0.00000 -0.00327 -0.00327 2.03061 R10 2.28104 0.00050 0.00000 0.00560 0.00560 2.28664 R11 2.61247 0.00049 0.00000 0.00139 0.00139 2.61387 R12 2.28376 -0.00060 0.00000 0.00008 0.00008 2.28384 R13 2.60246 -0.00027 0.00000 -0.00040 -0.00040 2.60207 R14 2.74245 -0.00021 0.00000 0.00257 0.00257 2.74502 R15 2.74768 -0.00033 0.00000 0.00056 0.00056 2.74824 R16 2.07341 -0.00050 0.00000 -0.00122 -0.00122 2.07219 R17 2.06678 0.00001 0.00000 0.00116 0.00116 2.06793 R18 2.06935 -0.00009 0.00000 -0.00067 -0.00067 2.06867 R19 2.06779 0.00014 0.00000 0.00009 0.00009 2.06788 R20 2.07286 -0.00034 0.00000 -0.00035 -0.00035 2.07251 R21 2.06853 0.00021 0.00000 -0.00086 -0.00086 2.06767 A1 2.10046 -0.00080 0.00000 -0.01479 -0.01562 2.08485 A2 2.13348 0.00069 0.00000 0.02765 0.02698 2.16045 A3 1.96750 0.00079 0.00000 0.01235 0.01174 1.97924 A4 2.14315 0.00213 0.00000 0.01202 0.01057 2.15372 A5 2.06895 0.00105 0.00000 0.00032 -0.00072 2.06823 A6 2.01345 -0.00345 0.00000 -0.04030 -0.04117 1.97228 A7 1.77698 0.00438 0.00000 0.04769 0.04660 1.82358 A8 2.21302 -0.00226 0.00000 -0.01494 -0.01614 2.19688 A9 2.28968 -0.00250 0.00000 -0.03961 -0.04059 2.24910 A10 1.79644 -0.00084 0.00000 0.00575 0.00559 1.80203 A11 2.21744 -0.00063 0.00000 -0.01379 -0.01398 2.20346 A12 2.25795 0.00147 0.00000 0.01269 0.01256 2.27051 A13 2.30681 -0.00248 0.00000 -0.02833 -0.02862 2.27819 A14 1.85326 0.00167 0.00000 0.02074 0.02042 1.87368 A15 2.12254 0.00079 0.00000 0.00610 0.00576 2.12830 A16 2.24347 0.00092 0.00000 0.00130 0.00128 2.24476 A17 1.90439 -0.00138 0.00000 -0.00086 -0.00088 1.90351 A18 2.13434 0.00050 0.00000 0.00001 -0.00001 2.13433 A19 2.05239 -0.00309 0.00000 -0.01547 -0.01547 2.03692 A20 2.04240 -0.00007 0.00000 -0.00643 -0.00643 2.03597 A21 1.92971 0.00057 0.00000 0.00650 0.00649 1.93620 A22 1.88239 0.00023 0.00000 -0.00326 -0.00326 1.87913 A23 1.80152 -0.00069 0.00000 -0.00126 -0.00127 1.80025 A24 1.94265 -0.00056 0.00000 -0.00800 -0.00800 1.93465 A25 1.94644 0.00038 0.00000 0.00671 0.00670 1.95314 A26 1.95523 0.00011 0.00000 -0.00022 -0.00022 1.95501 A27 1.80352 0.00013 0.00000 -0.02034 -0.02038 1.78314 A28 1.95209 -0.00185 0.00000 -0.01135 -0.01141 1.94068 A29 1.85995 0.00141 0.00000 0.02736 0.02739 1.88734 A30 1.95167 0.00020 0.00000 0.00354 0.00339 1.95506 A31 1.95638 -0.00007 0.00000 0.00203 0.00211 1.95848 A32 1.93463 0.00017 0.00000 -0.00144 -0.00144 1.93319 D1 -2.35895 -0.00143 0.00000 -0.03688 -0.03693 -2.39588 D2 0.63261 -0.00129 0.00000 -0.00473 -0.00510 0.62750 D3 1.23689 -0.00341 0.00000 -0.10609 -0.10571 1.13118 D4 -2.05474 -0.00327 0.00000 -0.07394 -0.07389 -2.12863 D5 -0.15636 0.00097 0.00000 0.22593 0.22608 0.06972 D6 2.94792 0.00040 0.00000 0.17878 0.17932 3.12725 D7 -2.87490 -0.00050 0.00000 0.16835 0.16781 -2.70710 D8 0.22938 -0.00107 0.00000 0.12120 0.12105 0.35043 D9 0.93635 0.00467 0.00000 0.18818 0.18900 1.12535 D10 -2.28719 0.00020 0.00000 0.10670 0.10674 -2.18045 D11 -2.58033 0.00308 0.00000 0.09209 0.09206 -2.48828 D12 0.47931 -0.00140 0.00000 0.01062 0.00979 0.48910 D13 -0.62963 0.00086 0.00000 -0.09223 -0.09294 -0.72257 D14 2.55932 -0.00011 0.00000 -0.10291 -0.10363 2.45569 D15 2.16417 0.00049 0.00000 -0.17096 -0.17024 1.99393 D16 -0.93007 -0.00048 0.00000 -0.18165 -0.18093 -1.11100 D17 0.43279 -0.00592 0.00000 -0.10971 -0.10908 0.32371 D18 -2.55386 -0.00580 0.00000 -0.13968 -0.13937 -2.69324 D19 -2.62159 -0.00119 0.00000 -0.02503 -0.02534 -2.64692 D20 0.67494 -0.00108 0.00000 -0.05500 -0.05563 0.61931 D21 3.13781 0.00064 0.00000 0.04727 0.04768 -3.09770 D22 -0.03625 0.00006 0.00000 0.00529 0.00487 -0.03138 D23 -3.09900 0.00033 0.00000 0.00477 0.00476 -3.09424 D24 0.08640 -0.00058 0.00000 -0.00516 -0.00516 0.08124 D25 -0.61752 0.00013 0.00000 0.05314 0.05315 -0.56437 D26 1.51016 -0.00007 0.00000 0.04517 0.04516 1.55532 D27 -2.70113 -0.00020 0.00000 0.04285 0.04285 -2.65828 D28 -2.57545 0.00034 0.00000 -0.31989 -0.32008 -2.89553 D29 -0.47341 -0.00028 0.00000 -0.33375 -0.33361 -0.80702 D30 1.64338 -0.00025 0.00000 -0.32446 -0.32441 1.31897 Item Value Threshold Converged? Maximum Force 0.018144 0.000450 NO RMS Force 0.002723 0.000300 NO Maximum Displacement 1.012177 0.001800 NO RMS Displacement 0.320038 0.001200 NO Predicted change in Energy=-4.542334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.844149 0.463030 -0.473943 2 6 0 0.029897 1.443969 -0.635767 3 6 0 -0.765482 2.276375 0.201840 4 6 0 -2.054390 1.781431 0.059826 5 1 0 -2.485273 0.101952 -1.289210 6 1 0 -0.082079 1.401208 -1.724061 7 1 0 -3.001947 2.272335 0.185581 8 1 0 -0.393368 3.005570 0.906244 9 6 0 -1.161412 -0.625514 0.264077 10 6 0 1.393959 1.073191 -0.177315 11 8 0 -0.733916 -0.660699 1.395535 12 8 0 2.221526 1.766484 0.365902 13 8 0 -1.162638 -1.741737 -0.552798 14 8 0 1.638164 -0.240757 -0.508837 15 6 0 -0.586924 -2.955602 -0.000408 16 6 0 2.912118 -0.795843 -0.079972 17 1 0 0.232590 -2.721796 0.689638 18 1 0 -1.386186 -3.498101 0.513768 19 1 0 -0.233533 -3.489910 -0.888094 20 1 0 2.972697 -1.716085 -0.668973 21 1 0 3.738493 -0.110041 -0.302639 22 1 0 2.852377 -0.995413 0.994180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.121433 0.000000 3 C 2.215497 1.423767 0.000000 4 C 1.437809 2.223057 1.387956 0.000000 5 H 1.098216 2.924736 3.147862 2.196864 0.000000 6 H 2.355390 1.094875 2.223073 2.686417 2.766316 7 H 2.247011 3.248520 2.236528 1.074554 2.674421 8 H 3.236386 2.235073 1.079990 2.230232 4.198463 9 C 1.481800 2.551802 2.929436 2.575367 2.166683 10 C 3.308417 1.486041 2.500918 3.528307 4.150669 11 O 2.447515 3.023115 3.170538 3.080872 3.294957 12 O 4.351326 2.431171 3.034653 4.286882 5.259659 13 O 2.309041 3.402609 4.107607 3.685545 2.385551 14 O 3.552891 2.332581 3.552257 4.248244 4.210601 15 C 3.673131 4.487803 5.238929 4.959493 3.822745 16 C 4.935792 3.692271 4.800279 5.597150 5.603581 17 H 3.976164 4.376229 5.120138 5.089793 4.390463 18 H 4.108024 5.267900 5.816111 5.340975 4.173620 19 H 4.288512 4.947345 5.892451 5.656953 4.258251 20 H 5.290424 4.318231 5.538234 6.167283 5.786138 21 H 5.614592 4.034799 5.122038 6.104633 6.305040 22 H 5.132230 4.071081 4.941791 5.714914 5.908349 6 7 8 9 10 6 H 0.000000 7 H 3.596001 0.000000 8 H 3.096673 2.803867 0.000000 9 C 3.037310 3.433841 3.766569 0.000000 10 C 2.163032 4.570955 2.846529 3.100055 0.000000 11 O 3.795817 3.900083 3.714419 1.210036 3.163555 12 O 3.131767 5.251006 2.943633 4.144428 1.208555 13 O 3.523857 4.476722 5.025685 1.383199 3.821125 14 O 2.670591 5.322450 4.082673 2.929685 1.376955 15 C 4.712499 5.761793 6.032832 2.414394 4.492924 16 C 4.061438 6.667863 5.133187 4.091580 2.409891 17 H 4.787914 5.971403 5.765541 2.553182 4.062304 18 H 5.541823 6.001360 6.590711 2.892166 5.394767 19 H 4.964355 6.482312 6.740658 3.223852 4.896512 20 H 4.490255 7.234234 6.008805 4.376161 3.242562 21 H 4.347538 7.165724 5.314199 4.959430 2.629180 22 H 4.663009 6.753156 5.152714 4.096385 2.788997 11 12 13 14 15 11 O 0.000000 12 O 3.960555 0.000000 13 O 2.269019 4.960261 0.000000 14 O 3.070789 2.265942 3.177949 0.000000 15 C 2.690138 5.506330 1.452601 3.546815 0.000000 16 C 3.935600 2.690955 4.209740 1.454306 4.112686 17 H 2.383389 4.919891 2.109697 3.093143 1.096554 18 H 3.042009 6.383831 2.066967 4.560998 1.094304 19 H 3.670120 5.935444 2.007926 3.768830 1.094695 20 H 4.372072 3.709921 4.137046 1.995800 3.828092 21 H 4.815543 2.503894 5.171662 2.114471 5.186308 22 H 3.624170 2.901858 4.366976 2.074338 4.081708 16 17 18 19 20 16 C 0.000000 17 H 3.388431 0.000000 18 H 5.111765 1.803889 0.000000 19 H 4.219737 1.815628 1.814909 0.000000 20 H 1.094275 3.219544 4.855339 3.670746 0.000000 21 H 1.096722 4.482993 6.197403 5.248167 1.816596 22 H 1.094166 3.152210 4.945671 4.391846 1.816569 21 22 21 H 0.000000 22 H 1.803004 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.465959 -1.278946 -0.490071 2 6 0 -0.650130 -1.243628 -0.636342 3 6 0 -0.342993 -2.365935 0.184150 4 6 0 1.024738 -2.544718 0.029968 5 1 0 2.195853 -1.256984 -1.310346 6 1 0 -0.539096 -1.244971 -1.725572 7 1 0 1.623605 -3.430156 0.139614 8 1 0 -1.013176 -2.838271 0.887095 9 6 0 1.391365 -0.006494 0.265595 10 6 0 -1.668117 -0.272646 -0.157579 11 8 0 1.040679 0.213419 1.402629 12 8 0 -2.722427 -0.493790 0.390263 13 8 0 1.919776 0.984466 -0.541882 14 8 0 -1.257417 1.002726 -0.475001 15 6 0 1.997740 2.318392 0.027868 16 6 0 -2.108419 2.092992 -0.025423 17 1 0 1.171024 2.495102 0.726256 18 1 0 2.962701 2.406428 0.536396 19 1 0 1.936155 2.968422 -0.850781 20 1 0 -1.726290 2.938246 -0.605906 21 1 0 -3.163568 1.888108 -0.243330 22 1 0 -1.952948 2.225414 1.049515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1027581 0.9662274 0.5869295 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.0761425805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999076 0.002944 0.018654 -0.038619 Ang= 4.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.148575850723 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9963 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 -0.000082034 0.009075889 0.002063928 2 6 -0.002665329 0.003320425 -0.002624154 3 6 -0.002100855 -0.002318615 0.004521666 4 6 0.007884402 -0.010948273 -0.007514072 5 1 0.001835666 0.001353689 0.000280625 6 1 -0.003661370 -0.001725819 0.001446805 7 1 0.000151481 -0.000727568 0.000092534 8 1 0.000542637 0.000998487 -0.001224062 9 6 -0.004779351 0.000427150 0.003014593 10 6 0.002686352 0.001309103 0.000634747 11 8 -0.000245465 -0.001040637 0.000175204 12 8 -0.000530777 -0.000873325 0.000176407 13 8 -0.000501279 -0.000008196 0.000110252 14 8 0.002228182 0.001398188 -0.001067927 15 6 -0.000006376 -0.000053381 0.000057689 16 6 -0.000290007 -0.000381378 -0.000198884 17 1 0.000165569 0.000198676 -0.000261600 18 1 0.000054058 0.000240243 -0.000081904 19 1 0.000027917 0.000147630 0.000026346 20 1 0.000597238 -0.000402129 0.000024923 21 1 -0.001588085 0.000165186 -0.000149724 22 1 0.000277426 -0.000155341 0.000496609 ------------------------------------------------------------------- Cartesian Forces: Max 0.010948273 RMS 0.002649888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011997781 RMS 0.002472013 Search for a saddle point. Step number 13 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18988 -0.00210 0.00107 0.00240 0.00750 Eigenvalues --- 0.01306 0.01531 0.01660 0.01927 0.02353 Eigenvalues --- 0.03256 0.04970 0.05025 0.05169 0.05457 Eigenvalues --- 0.06009 0.06032 0.06044 0.06129 0.08309 Eigenvalues --- 0.08694 0.09212 0.09664 0.11216 0.11372 Eigenvalues --- 0.12149 0.12774 0.13833 0.14046 0.14323 Eigenvalues --- 0.14382 0.14907 0.14962 0.16320 0.17472 Eigenvalues --- 0.18320 0.21664 0.21932 0.25571 0.25827 Eigenvalues --- 0.25892 0.26264 0.26291 0.26762 0.26929 Eigenvalues --- 0.27549 0.27583 0.27717 0.30378 0.35803 Eigenvalues --- 0.36490 0.42382 0.43638 0.49821 0.50498 Eigenvalues --- 0.52331 0.57625 0.69913 0.90470 0.90965 Eigenvectors required to have negative eigenvalues: D3 D4 A10 A7 D10 1 0.32722 0.31226 -0.30120 -0.29697 0.29074 D9 R1 R4 A12 A9 1 0.28665 0.26773 0.24158 0.20421 0.19397 RFO step: Lambda0=1.713083007D-05 Lambda=-3.95933331D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17468668 RMS(Int)= 0.04548592 Iteration 2 RMS(Cart)= 0.07695868 RMS(Int)= 0.00862228 Iteration 3 RMS(Cart)= 0.01221689 RMS(Int)= 0.00053071 Iteration 4 RMS(Cart)= 0.00021605 RMS(Int)= 0.00050762 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00050762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71706 -0.01200 0.00000 -0.03744 -0.03744 2.67962 R2 2.07533 -0.00173 0.00000 -0.00793 -0.00793 2.06740 R3 2.80020 -0.00086 0.00000 -0.00151 -0.00151 2.79869 R4 2.69053 -0.00246 0.00000 -0.00559 -0.00559 2.68494 R5 2.06901 -0.00100 0.00000 -0.00561 -0.00561 2.06340 R6 2.80821 0.00281 0.00000 0.00373 0.00373 2.81194 R7 2.62286 -0.00350 0.00000 -0.01169 -0.01169 2.61117 R8 2.04089 0.00006 0.00000 -0.00218 -0.00218 2.03871 R9 2.03061 -0.00046 0.00000 0.00281 0.00281 2.03342 R10 2.28664 0.00011 0.00000 -0.00289 -0.00289 2.28374 R11 2.61387 -0.00034 0.00000 0.00155 0.00155 2.61542 R12 2.28384 -0.00079 0.00000 0.00082 0.00082 2.28466 R13 2.60207 -0.00016 0.00000 -0.00314 -0.00314 2.59893 R14 2.74502 -0.00045 0.00000 -0.00195 -0.00195 2.74307 R15 2.74824 -0.00053 0.00000 -0.00055 -0.00055 2.74769 R16 2.07219 0.00000 0.00000 0.00004 0.00004 2.07222 R17 2.06793 -0.00020 0.00000 -0.00050 -0.00050 2.06743 R18 2.06867 -0.00008 0.00000 0.00018 0.00018 2.06885 R19 2.06788 0.00036 0.00000 0.00050 0.00050 2.06838 R20 2.07251 -0.00106 0.00000 -0.00331 -0.00331 2.06919 R21 2.06767 0.00050 0.00000 0.00212 0.00212 2.06980 A1 2.08485 0.00042 0.00000 0.00154 0.00144 2.08629 A2 2.16045 -0.00118 0.00000 -0.02607 -0.02619 2.13427 A3 1.97924 -0.00010 0.00000 0.01626 0.01612 1.99536 A4 2.15372 -0.00220 0.00000 -0.01157 -0.01157 2.14215 A5 2.06823 0.00007 0.00000 -0.00293 -0.00296 2.06526 A6 1.97228 0.00181 0.00000 0.00915 0.00910 1.98138 A7 1.82358 -0.00243 0.00000 -0.02418 -0.02626 1.79731 A8 2.19688 0.00089 0.00000 -0.00152 -0.00368 2.19320 A9 2.24910 0.00253 0.00000 0.04414 0.04215 2.29125 A10 1.80203 0.00697 0.00000 0.02186 0.02185 1.82388 A11 2.20346 -0.00345 0.00000 -0.02029 -0.02030 2.18316 A12 2.27051 -0.00363 0.00000 -0.00089 -0.00089 2.26962 A13 2.27819 0.00169 0.00000 0.00494 0.00494 2.28312 A14 1.87368 -0.00128 0.00000 -0.00865 -0.00865 1.86503 A15 2.12830 -0.00041 0.00000 0.00366 0.00366 2.13196 A16 2.24476 -0.00034 0.00000 -0.01115 -0.01117 2.23359 A17 1.90351 0.00148 0.00000 0.01551 0.01549 1.91899 A18 2.13433 -0.00117 0.00000 -0.00475 -0.00477 2.12957 A19 2.03692 -0.00040 0.00000 0.00688 0.00688 2.04380 A20 2.03597 -0.00057 0.00000 -0.00260 -0.00260 2.03337 A21 1.93620 -0.00031 0.00000 -0.00681 -0.00681 1.92939 A22 1.87913 -0.00009 0.00000 -0.00027 -0.00027 1.87886 A23 1.80025 -0.00011 0.00000 0.00491 0.00491 1.80516 A24 1.93465 0.00030 0.00000 0.00757 0.00757 1.94222 A25 1.95314 -0.00004 0.00000 -0.00517 -0.00517 1.94797 A26 1.95501 0.00021 0.00000 -0.00062 -0.00062 1.95439 A27 1.78314 0.00131 0.00000 -0.01574 -0.01576 1.76738 A28 1.94068 -0.00229 0.00000 -0.01355 -0.01357 1.92711 A29 1.88734 0.00071 0.00000 0.02670 0.02674 1.91409 A30 1.95506 0.00018 0.00000 0.00665 0.00655 1.96160 A31 1.95848 -0.00014 0.00000 -0.00084 -0.00078 1.95770 A32 1.93319 0.00024 0.00000 -0.00343 -0.00339 1.92980 D1 -2.39588 0.00319 0.00000 0.08145 0.08154 -2.31434 D2 0.62750 0.00210 0.00000 0.08753 0.08757 0.71507 D3 1.13118 0.00594 0.00000 0.10390 0.10387 1.23505 D4 -2.12863 0.00485 0.00000 0.10999 0.10990 -2.01873 D5 0.06972 -0.00103 0.00000 0.05438 0.05433 0.12405 D6 3.12725 -0.00107 0.00000 0.05365 0.05361 -3.10233 D7 -2.70710 0.00145 0.00000 0.07786 0.07791 -2.62919 D8 0.35043 0.00141 0.00000 0.07714 0.07718 0.42762 D9 1.12535 -0.00561 0.00000 -0.10214 -0.10114 1.02421 D10 -2.18045 0.00048 0.00000 0.01214 0.01107 -2.16938 D11 -2.48828 -0.00593 0.00000 -0.11302 -0.11195 -2.60023 D12 0.48910 0.00016 0.00000 0.00126 0.00026 0.48937 D13 -0.72257 0.00141 0.00000 -0.02970 -0.02966 -0.75223 D14 2.45569 0.00226 0.00000 -0.01763 -0.01760 2.43808 D15 1.99393 0.00012 0.00000 -0.04457 -0.04459 1.94934 D16 -1.11100 0.00097 0.00000 -0.03249 -0.03254 -1.14353 D17 0.32371 0.00482 0.00000 0.01501 0.01604 0.33975 D18 -2.69324 0.00590 0.00000 0.01036 0.01134 -2.68190 D19 -2.64692 -0.00129 0.00000 -0.09772 -0.09870 -2.74562 D20 0.61931 -0.00021 0.00000 -0.10237 -0.10341 0.51591 D21 -3.09770 -0.00081 0.00000 -0.06077 -0.06077 3.12472 D22 -0.03138 -0.00072 0.00000 -0.06127 -0.06127 -0.09265 D23 -3.09424 -0.00027 0.00000 -0.00924 -0.00926 -3.10350 D24 0.08124 0.00050 0.00000 0.00213 0.00215 0.08339 D25 -0.56437 -0.00030 0.00000 -0.02400 -0.02400 -0.58837 D26 1.55532 -0.00018 0.00000 -0.01899 -0.01899 1.53633 D27 -2.65828 -0.00003 0.00000 -0.01741 -0.01740 -2.67568 D28 -2.89553 0.00039 0.00000 -0.40885 -0.40899 2.97866 D29 -0.80702 0.00027 0.00000 -0.41637 -0.41625 -1.22327 D30 1.31897 -0.00040 0.00000 -0.41150 -0.41148 0.90749 Item Value Threshold Converged? Maximum Force 0.011998 0.000450 NO RMS Force 0.002472 0.000300 NO Maximum Displacement 1.016999 0.001800 NO RMS Displacement 0.231554 0.001200 NO Predicted change in Energy=-3.111881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831210 0.456821 -0.489649 2 6 0 0.049691 1.404882 -0.577000 3 6 0 -0.734201 2.216034 0.286854 4 6 0 -2.015603 1.742669 0.078949 5 1 0 -2.400591 0.174159 -1.380036 6 1 0 -0.116714 1.357991 -1.655133 7 1 0 -2.963680 2.238985 0.191567 8 1 0 -0.353742 2.967781 0.960663 9 6 0 -1.318190 -0.689221 0.295696 10 6 0 1.449579 1.096024 -0.178114 11 8 0 -1.091455 -0.798470 1.477702 12 8 0 2.272795 1.847636 0.289918 13 8 0 -1.216582 -1.759609 -0.575771 14 8 0 1.743638 -0.214417 -0.474264 15 6 0 -0.708683 -3.007077 -0.034551 16 6 0 3.066987 -0.683770 -0.096621 17 1 0 0.039499 -2.812830 0.743244 18 1 0 -1.559992 -3.566656 0.364280 19 1 0 -0.265871 -3.500586 -0.905715 20 1 0 2.972230 -1.759034 -0.277852 21 1 0 3.831485 -0.220027 -0.728635 22 1 0 3.251136 -0.457240 0.959045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.108136 0.000000 3 C 2.213868 1.420809 0.000000 4 C 1.417995 2.193128 1.381771 0.000000 5 H 1.094022 2.857171 3.118434 2.176483 0.000000 6 H 2.260521 1.091907 2.211073 2.600153 2.587128 7 H 2.218705 3.219756 2.231632 1.076040 2.655280 8 H 3.254417 2.229309 1.078837 2.245016 4.180046 9 C 1.481002 2.649144 2.963381 2.539183 2.173728 10 C 3.356964 1.488016 2.497902 3.534363 4.137422 11 O 2.448155 3.221611 3.260825 3.044330 3.290366 12 O 4.402834 2.426886 3.029480 4.294867 5.237348 13 O 2.301684 3.408438 4.096651 3.651444 2.405863 14 O 3.637352 2.345664 3.553319 4.274122 4.259818 15 C 3.669574 4.509409 5.233053 4.927577 3.846186 16 C 5.044576 3.700987 4.796347 5.634816 5.681338 17 H 3.963609 4.419529 5.108461 5.041557 4.402778 18 H 4.122029 5.309734 5.841869 5.336472 4.212237 19 H 4.276034 4.926586 5.858438 5.614521 4.276185 20 H 5.294139 4.317533 5.464219 6.104728 5.815432 21 H 5.708007 4.118894 5.273623 6.220354 6.278413 22 H 5.363251 4.009512 4.845734 5.775180 6.149145 6 7 8 9 10 6 H 0.000000 7 H 3.505947 0.000000 8 H 3.080583 2.816811 0.000000 9 C 3.072516 3.360486 3.840052 0.000000 10 C 2.168753 4.573825 2.837650 3.327483 0.000000 11 O 3.926207 3.792822 3.872492 1.208505 3.575988 12 O 3.119733 5.251999 2.933142 4.396687 1.208992 13 O 3.477666 4.430566 5.045130 1.384019 3.926982 14 O 2.706997 5.349893 4.072395 3.192659 1.375292 15 C 4.693670 5.714657 6.067566 2.419302 4.638334 16 C 4.090685 6.707793 5.114006 4.402695 2.406307 17 H 4.813768 5.902903 5.798049 2.559948 4.256332 18 H 5.514819 5.975420 6.671550 2.888392 5.576046 19 H 4.918297 6.436216 6.732819 3.233348 4.959939 20 H 4.599383 7.172136 5.910904 4.458830 3.237247 21 H 4.351645 7.284763 5.525575 5.271485 2.776425 22 H 4.633725 6.817814 4.972516 4.623050 2.636544 11 12 13 14 15 11 O 0.000000 12 O 4.441947 0.000000 13 O 2.270726 5.092877 0.000000 14 O 3.491281 2.261868 3.340783 0.000000 15 C 2.703955 5.706377 1.451571 3.742483 0.000000 16 C 4.447954 2.681076 4.442519 1.454014 4.433655 17 H 2.424074 5.187780 2.103999 3.337389 1.096573 18 H 3.020280 6.634030 2.065683 4.780652 1.094039 19 H 3.696444 6.039690 2.010899 3.875976 1.094788 20 H 4.529701 3.717478 4.199393 1.983396 3.894345 21 H 5.425667 2.782481 5.279835 2.103293 5.372385 22 H 4.386746 2.591782 4.900238 2.094251 4.813426 16 17 18 19 20 16 C 0.000000 17 H 3.795254 0.000000 18 H 5.471050 1.808380 0.000000 19 H 4.438133 1.812547 1.814387 0.000000 20 H 1.094540 3.279334 4.921469 3.729948 0.000000 21 H 1.094968 4.823713 6.439131 5.251833 1.819359 22 H 1.095289 3.988732 5.759268 5.010851 1.817243 21 22 21 H 0.000000 22 H 1.800373 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.417256 -1.265705 -0.569716 2 6 0 -0.689302 -1.187054 -0.591233 3 6 0 -0.368634 -2.302315 0.228562 4 6 0 0.975196 -2.498542 -0.026205 5 1 0 2.025276 -1.264377 -1.479218 6 1 0 -0.553449 -1.192137 -1.674644 7 1 0 1.568921 -3.393483 0.040375 8 1 0 -1.044188 -2.798618 0.907679 9 6 0 1.544925 -0.039706 0.251254 10 6 0 -1.753587 -0.254752 -0.130472 11 8 0 1.434745 0.127901 1.442997 12 8 0 -2.822820 -0.531141 0.361474 13 8 0 1.946354 0.974120 -0.601108 14 8 0 -1.387453 1.043857 -0.396912 15 6 0 2.120110 2.294179 -0.022911 16 6 0 -2.307924 2.080506 0.041550 17 1 0 1.394867 2.459971 0.782699 18 1 0 3.147333 2.361509 0.347494 19 1 0 1.944476 2.967180 -0.868359 20 1 0 -1.711495 2.982221 -0.129332 21 1 0 -3.219923 2.062640 -0.564167 22 1 0 -2.546680 1.937531 1.100895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1229559 0.8651417 0.5555841 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.3345994456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.007291 -0.016452 0.002827 Ang= -2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.149150588837 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9962 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 0.004612061 -0.006194550 -0.000586256 2 6 0.002550783 -0.001142854 -0.001166254 3 6 0.000070516 0.003106512 0.000479723 4 6 -0.005903919 0.007876612 0.003589021 5 1 -0.000441750 -0.001323487 -0.000527501 6 1 0.000269481 -0.001072790 -0.001697959 7 1 -0.000150152 0.001428413 0.000125490 8 1 -0.000910251 -0.000830238 0.001341304 9 6 -0.000844293 -0.001303091 -0.001137166 10 6 0.000126238 -0.000232033 -0.001776356 11 8 0.001570631 0.000155141 -0.001246658 12 8 -0.000610646 -0.000528744 0.001438833 13 8 0.000965175 0.000317513 -0.000414886 14 8 -0.000168717 0.001248757 -0.000155087 15 6 -0.000270071 0.000388253 0.000942906 16 6 -0.000708205 -0.001157115 0.000520712 17 1 -0.000258096 -0.000442007 0.000157653 18 1 0.000293284 -0.000102133 0.000358328 19 1 -0.000304607 0.000490423 -0.000267111 20 1 0.001719751 -0.000919385 0.000118032 21 1 -0.002032012 0.000408415 -0.000276786 22 1 0.000424798 -0.000171613 0.000180019 ------------------------------------------------------------------- Cartesian Forces: Max 0.007876612 RMS 0.001865300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009050166 RMS 0.001898801 Search for a saddle point. Step number 14 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18947 -0.00157 0.00120 0.00273 0.00753 Eigenvalues --- 0.01313 0.01532 0.01717 0.01935 0.02350 Eigenvalues --- 0.03257 0.04971 0.05140 0.05301 0.05501 Eigenvalues --- 0.06010 0.06030 0.06043 0.06129 0.08363 Eigenvalues --- 0.08679 0.09216 0.09657 0.11211 0.11369 Eigenvalues --- 0.12157 0.12787 0.13832 0.14199 0.14310 Eigenvalues --- 0.14393 0.14935 0.14967 0.16403 0.17485 Eigenvalues --- 0.18328 0.21664 0.21932 0.25647 0.25839 Eigenvalues --- 0.25912 0.26265 0.26289 0.26774 0.26929 Eigenvalues --- 0.27549 0.27589 0.27716 0.30706 0.35804 Eigenvalues --- 0.36493 0.42395 0.43648 0.49840 0.50499 Eigenvalues --- 0.52416 0.57632 0.69921 0.90470 0.90975 Eigenvectors required to have negative eigenvalues: D3 D4 A10 A7 D10 1 -0.33152 -0.31667 0.29943 0.29703 -0.28854 D9 R1 R4 A12 A9 1 -0.28394 -0.26534 -0.24067 -0.20409 -0.19659 RFO step: Lambda0=1.826110335D-04 Lambda=-2.31934370D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12634930 RMS(Int)= 0.03900826 Iteration 2 RMS(Cart)= 0.07082059 RMS(Int)= 0.00622220 Iteration 3 RMS(Cart)= 0.00669325 RMS(Int)= 0.00015143 Iteration 4 RMS(Cart)= 0.00004773 RMS(Int)= 0.00014838 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67962 0.00905 0.00000 0.03088 0.03088 2.71050 R2 2.06740 0.00100 0.00000 0.00744 0.00744 2.07484 R3 2.79869 -0.00007 0.00000 -0.00524 -0.00524 2.79344 R4 2.68494 0.00462 0.00000 0.00388 0.00388 2.68882 R5 2.06340 0.00168 0.00000 0.00367 0.00367 2.06708 R6 2.81194 -0.00088 0.00000 -0.00351 -0.00351 2.80843 R7 2.61117 0.00009 0.00000 0.00403 0.00403 2.61520 R8 2.03871 -0.00006 0.00000 -0.00235 -0.00235 2.03636 R9 2.03342 0.00080 0.00000 -0.00120 -0.00120 2.03222 R10 2.28374 -0.00094 0.00000 0.00050 0.00050 2.28424 R11 2.61542 -0.00096 0.00000 -0.00030 -0.00030 2.61512 R12 2.28466 -0.00019 0.00000 -0.00137 -0.00137 2.28329 R13 2.59893 0.00032 0.00000 0.00460 0.00460 2.60352 R14 2.74307 -0.00003 0.00000 0.00146 0.00146 2.74453 R15 2.74769 0.00019 0.00000 -0.00054 -0.00054 2.74715 R16 2.07222 -0.00014 0.00000 0.00043 0.00043 2.07265 R17 2.06743 -0.00005 0.00000 0.00025 0.00025 2.06768 R18 2.06885 -0.00013 0.00000 -0.00067 -0.00067 2.06818 R19 2.06838 0.00073 0.00000 0.00110 0.00110 2.06948 R20 2.06919 -0.00109 0.00000 -0.00019 -0.00019 2.06900 R21 2.06980 0.00021 0.00000 -0.00020 -0.00020 2.06960 A1 2.08629 0.00018 0.00000 -0.01471 -0.01468 2.07161 A2 2.13427 0.00124 0.00000 0.03811 0.03813 2.17239 A3 1.99536 -0.00104 0.00000 -0.02260 -0.02258 1.97278 A4 2.14215 0.00040 0.00000 0.00821 0.00754 2.14968 A5 2.06526 0.00088 0.00000 0.00225 0.00163 2.06689 A6 1.98138 -0.00052 0.00000 0.01616 0.01554 1.99692 A7 1.79731 -0.00255 0.00000 -0.00801 -0.00806 1.78925 A8 2.19320 0.00243 0.00000 0.00743 0.00738 2.20057 A9 2.29125 -0.00001 0.00000 -0.00034 -0.00039 2.29087 A10 1.82388 -0.00734 0.00000 -0.02518 -0.02548 1.79841 A11 2.18316 0.00472 0.00000 0.01736 0.01706 2.20022 A12 2.26962 0.00273 0.00000 0.01268 0.01238 2.28200 A13 2.28312 -0.00011 0.00000 0.01284 0.01281 2.29594 A14 1.86503 0.00133 0.00000 -0.00361 -0.00365 1.86138 A15 2.13196 -0.00114 0.00000 -0.00817 -0.00820 2.12375 A16 2.23359 0.00062 0.00000 0.00718 0.00708 2.24067 A17 1.91899 -0.00116 0.00000 -0.00717 -0.00727 1.91172 A18 2.12957 0.00058 0.00000 0.00114 0.00103 2.13060 A19 2.04380 -0.00158 0.00000 -0.00320 -0.00320 2.04060 A20 2.03337 0.00010 0.00000 0.00411 0.00411 2.03748 A21 1.92939 0.00071 0.00000 0.00209 0.00210 1.93149 A22 1.87886 0.00051 0.00000 0.00205 0.00205 1.88091 A23 1.80516 -0.00108 0.00000 -0.00336 -0.00336 1.80181 A24 1.94222 -0.00055 0.00000 -0.00925 -0.00925 1.93297 A25 1.94797 0.00025 0.00000 0.00743 0.00743 1.95540 A26 1.95439 0.00016 0.00000 0.00148 0.00148 1.95587 A27 1.76738 0.00328 0.00000 0.00352 0.00338 1.77075 A28 1.92711 -0.00363 0.00000 -0.03154 -0.03150 1.89561 A29 1.91409 0.00093 0.00000 0.03544 0.03544 1.94952 A30 1.96160 -0.00036 0.00000 -0.00165 -0.00175 1.95985 A31 1.95770 -0.00053 0.00000 -0.00370 -0.00389 1.95381 A32 1.92980 0.00039 0.00000 -0.00130 -0.00115 1.92864 D1 -2.31434 -0.00177 0.00000 -0.06619 -0.06621 -2.38055 D2 0.71507 -0.00078 0.00000 -0.02419 -0.02416 0.69091 D3 1.23505 -0.00262 0.00000 -0.06306 -0.06309 1.17195 D4 -2.01873 -0.00163 0.00000 -0.02105 -0.02104 -2.03977 D5 0.12405 -0.00056 0.00000 -0.18315 -0.18320 -0.05915 D6 -3.10233 0.00041 0.00000 -0.16921 -0.16919 3.01166 D7 -2.62919 -0.00161 0.00000 -0.18094 -0.18096 -2.81015 D8 0.42762 -0.00063 0.00000 -0.16701 -0.16696 0.26066 D9 1.02421 0.00192 0.00000 -0.00483 -0.00481 1.01940 D10 -2.16938 -0.00064 0.00000 -0.02176 -0.02179 -2.19117 D11 -2.60023 0.00360 0.00000 0.06328 0.06331 -2.53692 D12 0.48937 0.00103 0.00000 0.04635 0.04633 0.53569 D13 -0.75223 0.00011 0.00000 0.06517 0.06508 -0.68715 D14 2.43808 -0.00089 0.00000 0.03810 0.03797 2.47605 D15 1.94934 0.00184 0.00000 0.12551 0.12565 2.07499 D16 -1.14353 0.00084 0.00000 0.09844 0.09854 -1.04499 D17 0.33975 -0.00078 0.00000 0.05271 0.05272 0.39247 D18 -2.68190 -0.00196 0.00000 0.00759 0.00763 -2.67427 D19 -2.74562 0.00190 0.00000 0.07070 0.07067 -2.67496 D20 0.51591 0.00071 0.00000 0.02558 0.02557 0.54148 D21 3.12472 0.00006 0.00000 0.03630 0.03637 -3.12210 D22 -0.09265 0.00097 0.00000 0.04998 0.04991 -0.04275 D23 -3.10350 -0.00010 0.00000 -0.01914 -0.01919 -3.12268 D24 0.08339 -0.00104 0.00000 -0.04453 -0.04448 0.03890 D25 -0.58837 -0.00010 0.00000 -0.00249 -0.00249 -0.59086 D26 1.53633 -0.00002 0.00000 -0.01128 -0.01128 1.52505 D27 -2.67568 -0.00013 0.00000 -0.01034 -0.01034 -2.68602 D28 2.97866 0.00078 0.00000 -0.39309 -0.39302 2.58565 D29 -1.22327 0.00055 0.00000 -0.40687 -0.40666 -1.62993 D30 0.90749 -0.00071 0.00000 -0.40565 -0.40593 0.50156 Item Value Threshold Converged? Maximum Force 0.009050 0.000450 NO RMS Force 0.001899 0.000300 NO Maximum Displacement 0.563996 0.001800 NO RMS Displacement 0.162802 0.001200 NO Predicted change in Energy=-1.843310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.757754 0.448380 -0.518801 2 6 0 0.054945 1.483619 -0.558462 3 6 0 -0.777824 2.243161 0.309948 4 6 0 -2.037715 1.743630 0.030077 5 1 0 -2.307774 0.124249 -1.412068 6 1 0 -0.069562 1.468432 -1.645096 7 1 0 -3.008084 2.199640 0.113366 8 1 0 -0.445053 2.964702 1.037860 9 6 0 -1.182075 -0.677855 0.246274 10 6 0 1.417507 1.118005 -0.091106 11 8 0 -0.793002 -0.755600 1.388070 12 8 0 2.198627 1.788418 0.541587 13 8 0 -1.226026 -1.784449 -0.583541 14 8 0 1.722809 -0.157189 -0.513950 15 6 0 -0.731265 -3.035916 -0.037340 16 6 0 3.018918 -0.684320 -0.119547 17 1 0 0.102457 -2.854709 0.651894 18 1 0 -1.561816 -3.526273 0.479328 19 1 0 -0.415735 -3.590157 -0.926745 20 1 0 2.799715 -1.753192 -0.026008 21 1 0 3.738444 -0.476267 -0.918128 22 1 0 3.360788 -0.252263 0.826962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.087863 0.000000 3 C 2.206428 1.422865 0.000000 4 C 1.434335 2.189340 1.383902 0.000000 5 H 1.097956 2.856392 3.129836 2.185202 0.000000 6 H 2.271352 1.093850 2.219018 2.599147 2.621207 7 H 2.242738 3.216549 2.239330 1.075407 2.669200 8 H 3.237013 2.234244 1.077596 2.245710 4.188084 9 C 1.478226 2.617210 2.949543 2.577295 2.158858 10 C 3.273164 1.486159 2.499259 3.513495 4.075562 11 O 2.452851 3.085790 3.186713 3.104772 3.302945 12 O 4.309650 2.428659 3.019886 4.267346 5.185931 13 O 2.296182 3.510240 4.149801 3.671880 2.345157 14 O 3.532854 2.340086 3.562815 4.248601 4.139012 15 C 3.664125 4.616914 5.290693 4.955343 3.789710 16 C 4.925344 3.698343 4.813508 5.611316 5.540582 17 H 3.967533 4.504255 5.184602 5.109963 4.352396 18 H 4.102746 5.365625 5.824920 5.310384 4.178534 19 H 4.275186 5.108852 5.973953 5.656466 4.196685 20 H 5.085302 4.277174 5.374243 5.969224 5.615371 21 H 5.587721 4.187920 5.412960 6.260275 6.096011 22 H 5.338676 3.982623 4.860304 5.810547 6.106359 6 7 8 9 10 6 H 0.000000 7 H 3.501681 0.000000 8 H 3.094846 2.830042 0.000000 9 C 3.069449 3.410565 3.799741 0.000000 10 C 2.179233 4.560439 2.855518 3.177541 0.000000 11 O 3.830115 3.907033 3.752914 1.208768 3.253414 12 O 3.166806 5.240451 2.935809 4.195100 1.208265 13 O 3.611861 4.419771 5.078709 1.383862 3.956639 14 O 2.671090 5.322548 4.105355 3.047521 1.377725 15 C 4.828238 5.711188 6.102900 2.417462 4.677090 16 C 4.062062 6.685524 5.162755 4.216896 2.411162 17 H 4.898500 5.959189 5.857839 2.559931 4.250160 18 H 5.629127 5.917068 6.609982 2.883054 5.547168 19 H 5.121053 6.428363 6.843004 3.231835 5.121118 20 H 4.607934 7.026723 5.823990 4.133418 3.187242 21 H 4.337193 7.330764 5.759149 5.060433 2.934692 22 H 4.564994 6.861748 4.987762 4.599558 2.548888 11 12 13 14 15 11 O 0.000000 12 O 4.017263 0.000000 13 O 2.265677 5.075386 0.000000 14 O 3.210153 2.264056 3.368745 0.000000 15 C 2.689879 5.673943 1.452341 3.812704 0.000000 16 C 4.099844 2.687826 4.409663 1.453727 4.427261 17 H 2.397929 5.095559 2.106330 3.355793 1.096801 18 H 3.015545 6.510817 2.067945 4.808959 1.094170 19 H 3.679051 6.157918 2.008717 4.065592 1.094433 20 H 3.987784 3.636822 4.064285 1.986213 3.756772 21 H 5.092208 3.103321 5.144828 2.080374 5.225505 22 H 4.221630 2.365679 5.037458 2.118977 5.024007 16 17 18 19 20 16 C 0.000000 17 H 3.716376 0.000000 18 H 5.423879 1.802937 0.000000 19 H 4.570809 1.817005 1.815111 0.000000 20 H 1.095120 2.991336 4.735201 3.811153 0.000000 21 H 1.094869 4.619779 6.272812 5.191684 1.818689 22 H 1.095184 4.173739 5.922163 5.336586 1.815254 21 22 21 H 0.000000 22 H 1.799484 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.251260 -1.375206 -0.544422 2 6 0 -0.825424 -1.170152 -0.611581 3 6 0 -0.598948 -2.296849 0.227350 4 6 0 0.722250 -2.609578 -0.040645 5 1 0 1.901805 -1.402243 -1.428486 6 1 0 -0.697487 -1.197322 -1.697584 7 1 0 1.249113 -3.544900 0.023288 8 1 0 -1.299234 -2.714522 0.931879 9 6 0 1.420060 -0.146892 0.260503 10 6 0 -1.733433 -0.098228 -0.126639 11 8 0 1.129073 0.107365 1.405842 12 8 0 -2.768451 -0.212161 0.486271 13 8 0 2.108871 0.754769 -0.531722 14 8 0 -1.238728 1.130680 -0.505028 15 6 0 2.419610 2.044946 0.058346 16 6 0 -1.997992 2.298061 -0.087823 17 1 0 1.623483 2.358631 0.744463 18 1 0 3.372314 1.949184 0.587867 19 1 0 2.496852 2.705832 -0.810588 20 1 0 -1.202919 3.040089 0.040790 21 1 0 -2.692400 2.568236 -0.890033 22 1 0 -2.541936 2.115169 0.844970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1184548 0.9018180 0.5698786 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4732065400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998434 0.005969 0.014223 0.053779 Ang= 6.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.149691563943 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9962 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 0.002364465 0.007348254 -0.004044889 2 6 -0.001103853 -0.008216199 -0.001460051 3 6 -0.003971182 0.005437423 -0.001939630 4 6 0.000902838 -0.005876702 0.005657833 5 1 0.000736733 0.000465878 -0.000548079 6 1 0.001037496 0.000918681 -0.000404836 7 1 0.000720535 -0.000146657 -0.000186761 8 1 -0.000589691 0.000231091 0.000328873 9 6 -0.002182162 -0.000756294 0.003314195 10 6 0.001505335 0.000059279 -0.000432228 11 8 0.000047142 0.000102717 0.000342761 12 8 0.000058152 0.000093305 0.000423207 13 8 0.000403568 -0.000881756 -0.000824819 14 8 0.001176755 0.003394468 -0.001074384 15 6 -0.000007088 0.000645328 0.000839692 16 6 -0.000771983 -0.002812263 -0.000664111 17 1 0.000061613 -0.000250735 -0.000285046 18 1 0.000007635 0.000021871 -0.000069578 19 1 -0.000003162 0.000228207 -0.000082623 20 1 0.002275098 -0.001189573 0.000539228 21 1 -0.002001372 0.000577261 -0.000195733 22 1 -0.000666872 0.000606417 0.000766979 ------------------------------------------------------------------- Cartesian Forces: Max 0.008216199 RMS 0.002219783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005916436 RMS 0.001787699 Search for a saddle point. Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18865 -0.00014 0.00126 0.00235 0.00769 Eigenvalues --- 0.01310 0.01536 0.01712 0.01955 0.02350 Eigenvalues --- 0.03273 0.04974 0.05166 0.05342 0.05621 Eigenvalues --- 0.06010 0.06027 0.06044 0.06130 0.08372 Eigenvalues --- 0.08693 0.09288 0.09670 0.11207 0.11368 Eigenvalues --- 0.12167 0.12795 0.13831 0.14237 0.14314 Eigenvalues --- 0.14416 0.14950 0.14966 0.16410 0.17496 Eigenvalues --- 0.18334 0.21666 0.21931 0.25648 0.25840 Eigenvalues --- 0.25916 0.26265 0.26287 0.26775 0.26930 Eigenvalues --- 0.27549 0.27591 0.27715 0.30701 0.35805 Eigenvalues --- 0.36493 0.42413 0.43665 0.49840 0.50503 Eigenvalues --- 0.52430 0.57746 0.69984 0.90472 0.90975 Eigenvectors required to have negative eigenvalues: D3 D4 A10 A7 D10 1 0.32972 0.31510 -0.29982 -0.29759 0.28862 D9 R1 R4 A12 A9 1 0.28349 0.26710 0.24016 0.20540 0.19700 RFO step: Lambda0=2.176845812D-04 Lambda=-1.37381916D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14632836 RMS(Int)= 0.03660520 Iteration 2 RMS(Cart)= 0.06991113 RMS(Int)= 0.00601472 Iteration 3 RMS(Cart)= 0.00637683 RMS(Int)= 0.00010084 Iteration 4 RMS(Cart)= 0.00004028 RMS(Int)= 0.00009744 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71050 -0.00545 0.00000 -0.02920 -0.02920 2.68130 R2 2.07484 -0.00006 0.00000 -0.00145 -0.00145 2.07338 R3 2.79344 0.00170 0.00000 0.00432 0.00432 2.79777 R4 2.68882 0.00592 0.00000 -0.00480 -0.00480 2.68403 R5 2.06708 0.00027 0.00000 -0.00276 -0.00276 2.06432 R6 2.80843 0.00106 0.00000 -0.00240 -0.00240 2.80604 R7 2.61520 -0.00394 0.00000 0.00345 0.00345 2.61865 R8 2.03636 0.00019 0.00000 0.00304 0.00304 2.03940 R9 2.03222 -0.00073 0.00000 -0.00003 -0.00003 2.03219 R10 2.28424 0.00033 0.00000 -0.00016 -0.00016 2.28408 R11 2.61512 0.00043 0.00000 0.00354 0.00354 2.61866 R12 2.28329 0.00031 0.00000 0.00058 0.00058 2.28387 R13 2.60352 -0.00034 0.00000 0.00086 0.00086 2.60438 R14 2.74453 -0.00038 0.00000 -0.00156 -0.00156 2.74297 R15 2.74715 0.00010 0.00000 -0.00160 -0.00160 2.74555 R16 2.07265 -0.00017 0.00000 -0.00028 -0.00028 2.07237 R17 2.06768 -0.00005 0.00000 0.00023 0.00023 2.06791 R18 2.06818 -0.00005 0.00000 0.00058 0.00058 2.06876 R19 2.06948 0.00075 0.00000 -0.00149 -0.00149 2.06799 R20 2.06900 -0.00106 0.00000 -0.00300 -0.00300 2.06601 R21 2.06960 0.00069 0.00000 0.00711 0.00711 2.07671 A1 2.07161 0.00236 0.00000 0.01244 0.01245 2.08406 A2 2.17239 -0.00494 0.00000 -0.02696 -0.02695 2.14544 A3 1.97278 0.00197 0.00000 0.01902 0.01902 1.99181 A4 2.14968 -0.00069 0.00000 -0.00448 -0.00449 2.14519 A5 2.06689 0.00146 0.00000 0.00382 0.00381 2.07070 A6 1.99692 -0.00126 0.00000 -0.00354 -0.00356 1.99335 A7 1.78925 -0.00337 0.00000 0.02119 0.02111 1.81035 A8 2.20057 0.00234 0.00000 -0.00735 -0.00744 2.19314 A9 2.29087 0.00097 0.00000 -0.01540 -0.01548 2.27539 A10 1.79841 -0.00478 0.00000 0.01532 0.01502 1.81343 A11 2.20022 0.00249 0.00000 -0.00787 -0.00818 2.19204 A12 2.28200 0.00209 0.00000 -0.01051 -0.01080 2.27120 A13 2.29594 -0.00052 0.00000 -0.00365 -0.00365 2.29228 A14 1.86138 0.00076 0.00000 0.00289 0.00289 1.86427 A15 2.12375 -0.00021 0.00000 0.00029 0.00028 2.12404 A16 2.24067 0.00045 0.00000 0.00870 0.00870 2.24937 A17 1.91172 -0.00099 0.00000 -0.00984 -0.00984 1.90188 A18 2.13060 0.00053 0.00000 0.00112 0.00112 2.13171 A19 2.04060 -0.00091 0.00000 -0.00018 -0.00018 2.04042 A20 2.03748 0.00094 0.00000 0.00935 0.00935 2.04683 A21 1.93149 0.00041 0.00000 -0.00299 -0.00299 1.92849 A22 1.88091 0.00003 0.00000 0.00644 0.00644 1.88735 A23 1.80181 -0.00050 0.00000 -0.00144 -0.00144 1.80036 A24 1.93297 0.00011 0.00000 0.00222 0.00221 1.93518 A25 1.95540 -0.00016 0.00000 -0.00255 -0.00255 1.95285 A26 1.95587 0.00009 0.00000 -0.00164 -0.00164 1.95423 A27 1.77075 0.00477 0.00000 0.04262 0.04266 1.81341 A28 1.89561 -0.00329 0.00000 -0.04296 -0.04293 1.85269 A29 1.94952 -0.00159 0.00000 0.00006 -0.00009 1.94944 A30 1.95985 -0.00036 0.00000 -0.00488 -0.00458 1.95527 A31 1.95381 -0.00054 0.00000 -0.00724 -0.00740 1.94641 A32 1.92864 0.00105 0.00000 0.01242 0.01227 1.94091 D1 -2.38055 0.00262 0.00000 0.05469 0.05472 -2.32583 D2 0.69091 0.00003 0.00000 0.01261 0.01259 0.70350 D3 1.17195 0.00389 0.00000 0.03649 0.03651 1.20846 D4 -2.03977 0.00131 0.00000 -0.00560 -0.00562 -2.04540 D5 -0.05915 -0.00048 0.00000 -0.04711 -0.04712 -0.10627 D6 3.01166 0.00001 0.00000 -0.05471 -0.05471 2.95694 D7 -2.81015 0.00054 0.00000 -0.06379 -0.06379 -2.87394 D8 0.26066 0.00103 0.00000 -0.07140 -0.07139 0.18927 D9 1.01940 0.00147 0.00000 0.01002 0.01006 1.02946 D10 -2.19117 0.00065 0.00000 -0.01201 -0.01205 -2.20322 D11 -2.53692 -0.00019 0.00000 -0.00261 -0.00256 -2.53948 D12 0.53569 -0.00101 0.00000 -0.02463 -0.02467 0.51102 D13 -0.68715 0.00118 0.00000 0.17808 0.17808 -0.50907 D14 2.47605 0.00187 0.00000 0.17928 0.17928 2.65533 D15 2.07499 -0.00028 0.00000 0.16611 0.16611 2.24110 D16 -1.04499 0.00042 0.00000 0.16731 0.16731 -0.87768 D17 0.39247 -0.00232 0.00000 -0.04966 -0.04958 0.34289 D18 -2.67427 0.00044 0.00000 -0.00500 -0.00499 -2.67927 D19 -2.67496 -0.00150 0.00000 -0.02658 -0.02658 -2.70154 D20 0.54148 0.00126 0.00000 0.01809 0.01800 0.55948 D21 -3.12210 -0.00039 0.00000 0.00863 0.00864 -3.11346 D22 -0.04275 0.00002 0.00000 0.00174 0.00173 -0.04102 D23 -3.12268 -0.00025 0.00000 -0.01141 -0.01140 -3.13409 D24 0.03890 0.00039 0.00000 -0.01042 -0.01042 0.02848 D25 -0.59086 -0.00032 0.00000 -0.11615 -0.11615 -0.70701 D26 1.52505 0.00008 0.00000 -0.11115 -0.11115 1.41390 D27 -2.68602 -0.00005 0.00000 -0.11087 -0.11088 -2.79690 D28 2.58565 0.00052 0.00000 -0.38193 -0.38153 2.20412 D29 -1.62993 0.00110 0.00000 -0.38419 -0.38458 -2.01451 D30 0.50156 -0.00085 0.00000 -0.39782 -0.39783 0.10373 Item Value Threshold Converged? Maximum Force 0.005916 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.538504 0.001800 NO RMS Displacement 0.171519 0.001200 NO Predicted change in Energy=-7.515721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.764413 0.433520 -0.560184 2 6 0 0.092771 1.447370 -0.507041 3 6 0 -0.781751 2.207895 0.314019 4 6 0 -2.036597 1.701628 0.015182 5 1 0 -2.271253 0.143372 -1.489025 6 1 0 0.011330 1.420997 -1.596073 7 1 0 -3.004050 2.167446 0.074415 8 1 0 -0.478571 2.933488 1.053123 9 6 0 -1.231584 -0.706439 0.219886 10 6 0 1.443389 1.112005 0.010898 11 8 0 -0.850390 -0.781915 1.364397 12 8 0 2.130945 1.727495 0.791334 13 8 0 -1.320423 -1.825006 -0.593246 14 8 0 1.866618 -0.064011 -0.569825 15 6 0 -0.884385 -3.087115 -0.024164 16 6 0 3.172739 -0.566803 -0.179809 17 1 0 0.024758 -2.945545 0.572545 18 1 0 -1.697821 -3.482011 0.592156 19 1 0 -0.700699 -3.708134 -0.906804 20 1 0 2.973748 -1.593534 0.142350 21 1 0 3.792980 -0.532236 -1.079461 22 1 0 3.613182 0.031581 0.629904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.116565 0.000000 3 C 2.208678 1.420326 0.000000 4 C 1.418882 2.207163 1.385730 0.000000 5 H 1.097186 2.872858 3.119589 2.178500 0.000000 6 H 2.280667 1.092391 2.212835 2.620859 2.618009 7 H 2.223941 3.232166 2.235544 1.075389 2.660491 8 H 3.241294 2.229145 1.079202 2.241036 4.178632 9 C 1.480514 2.630823 2.950348 2.547299 2.173353 10 C 3.328133 1.484890 2.498821 3.529585 4.121478 11 O 2.452903 3.059665 3.169696 3.065200 3.319190 12 O 4.321434 2.432777 2.990387 4.239279 5.204693 13 O 2.301991 3.565529 4.168643 3.649690 2.362416 14 O 3.664971 2.331255 3.599527 4.323748 4.243808 15 C 3.668329 4.663642 5.306791 4.925565 3.808578 16 C 5.051811 3.694614 4.856007 5.685154 5.644062 17 H 3.987768 4.524140 5.222570 5.114299 4.366136 18 H 4.082120 5.358475 5.769885 5.226641 4.219424 19 H 4.290097 5.231504 6.041223 5.648027 4.199967 20 H 5.201219 4.238967 5.346411 5.998151 5.760926 21 H 5.664535 4.235334 5.511649 6.338167 6.115481 22 H 5.522354 3.961111 4.914424 5.923423 6.255312 6 7 8 9 10 6 H 0.000000 7 H 3.527071 0.000000 8 H 3.089640 2.814735 0.000000 9 C 3.060805 3.379647 3.809249 0.000000 10 C 2.174540 4.571400 2.845692 3.241280 0.000000 11 O 3.789429 3.873118 3.746914 1.208682 3.268076 12 O 3.207245 5.203432 2.886612 4.190130 1.208570 13 O 3.649077 4.384067 5.105145 1.385738 4.077951 14 O 2.588537 5.396096 4.137496 3.261167 1.378178 15 C 4.857599 5.666843 6.129673 2.418207 4.801288 16 C 3.993952 6.759694 5.206171 4.424626 2.417729 17 H 4.875426 5.963598 5.920078 2.591595 4.334937 18 H 5.634628 5.821569 6.546579 2.838973 5.595538 19 H 5.223989 6.386757 6.928333 3.249838 5.354720 20 H 4.570058 7.062836 5.765583 4.298578 3.111145 21 H 4.287527 7.404008 5.899602 5.192773 3.068060 22 H 4.456320 6.975546 5.034145 4.917778 2.501697 11 12 13 14 15 11 O 0.000000 12 O 3.938769 0.000000 13 O 2.267452 5.142885 0.000000 14 O 3.411559 2.265418 3.641275 0.000000 15 C 2.691320 5.739139 1.451517 4.123702 0.000000 16 C 4.314674 2.700417 4.684283 1.452881 4.778750 17 H 2.464591 5.130419 2.103376 3.605648 1.096651 18 H 2.933431 6.468236 2.072021 5.073278 1.094290 19 H 3.707226 6.359870 2.007125 4.470380 1.094742 20 H 4.095871 3.487224 4.362865 2.018012 4.140495 21 H 5.253158 3.371739 5.296655 2.046909 5.433121 22 H 4.596165 2.258143 5.411420 2.121079 5.512003 16 17 18 19 20 16 C 0.000000 17 H 4.016745 0.000000 18 H 5.728588 1.804289 0.000000 19 H 5.039842 1.815573 1.814460 0.000000 20 H 1.094331 3.272544 5.058877 4.367358 0.000000 21 H 1.093283 4.769977 6.453245 5.505387 1.813923 22 H 1.098948 4.662977 6.368163 5.912403 1.813169 21 22 21 H 0.000000 22 H 1.808908 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.357660 -1.269474 -0.598153 2 6 0 -0.756601 -1.170770 -0.600927 3 6 0 -0.428016 -2.311350 0.179096 4 6 0 0.915209 -2.518633 -0.091137 5 1 0 1.967756 -1.243618 -1.509708 6 1 0 -0.642248 -1.141424 -1.686921 7 1 0 1.497956 -3.421757 -0.056020 8 1 0 -1.084861 -2.805954 0.878095 9 6 0 1.472237 -0.055308 0.241247 10 6 0 -1.750843 -0.205723 -0.067012 11 8 0 1.153161 0.155601 1.387816 12 8 0 -2.680000 -0.408384 0.678802 13 8 0 2.152184 0.889292 -0.510864 14 8 0 -1.485072 1.043684 -0.584433 15 6 0 2.418887 2.166840 0.124465 16 6 0 -2.350715 2.134173 -0.169270 17 1 0 1.551810 2.491941 0.711944 18 1 0 3.301128 2.052776 0.761734 19 1 0 2.609681 2.831936 -0.723889 20 1 0 -1.656791 2.891862 0.207476 21 1 0 -2.872741 2.467904 -1.070038 22 1 0 -3.060759 1.816265 0.606913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1310292 0.8395054 0.5528111 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.6446777712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999353 -0.004056 -0.003183 -0.035607 Ang= -4.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150034732429 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 0.9962 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 0.002645648 -0.004782843 -0.003263772 2 6 0.000016096 -0.000571066 -0.001551837 3 6 -0.000885801 0.002273241 0.002489700 4 6 -0.000847657 0.004743643 0.001416546 5 1 -0.000491543 -0.000972865 0.000689602 6 1 -0.000146812 -0.000864967 -0.000935437 7 1 -0.000067477 0.001002729 -0.000090242 8 1 -0.000328481 -0.000209306 0.000698608 9 6 -0.001525222 -0.001486389 0.000698136 10 6 0.000940621 -0.000781910 0.000777015 11 8 0.000332351 -0.000530431 -0.000607547 12 8 -0.000226398 0.000310265 -0.000073938 13 8 0.001047225 0.001087367 -0.000505274 14 8 -0.000451743 0.001545761 -0.001456397 15 6 0.000262254 0.000418165 0.001084942 16 6 -0.000270122 -0.000902397 0.001038891 17 1 -0.000330245 -0.000167276 -0.000184343 18 1 0.000174878 -0.000068357 0.000124891 19 1 -0.000096512 0.000440822 -0.000196189 20 1 0.000989236 -0.000536116 0.000468569 21 1 -0.000528423 0.000410092 -0.000418070 22 1 -0.000211873 -0.000358162 -0.000203853 ------------------------------------------------------------------- Cartesian Forces: Max 0.004782843 RMS 0.001273660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006680647 RMS 0.001160515 Search for a saddle point. Step number 16 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18817 -0.00083 0.00124 0.00290 0.00766 Eigenvalues --- 0.01307 0.01537 0.01710 0.01957 0.02351 Eigenvalues --- 0.03283 0.04983 0.05183 0.05339 0.05687 Eigenvalues --- 0.06011 0.06027 0.06050 0.06132 0.08361 Eigenvalues --- 0.08690 0.09277 0.09668 0.11214 0.11373 Eigenvalues --- 0.12169 0.12798 0.13830 0.14250 0.14324 Eigenvalues --- 0.14415 0.14950 0.14968 0.16409 0.17495 Eigenvalues --- 0.18334 0.21666 0.21931 0.25657 0.25844 Eigenvalues --- 0.25918 0.26265 0.26291 0.26781 0.26931 Eigenvalues --- 0.27549 0.27591 0.27715 0.30744 0.35806 Eigenvalues --- 0.36498 0.42412 0.43664 0.49842 0.50508 Eigenvalues --- 0.52443 0.57751 0.69983 0.90472 0.90976 Eigenvectors required to have negative eigenvalues: D3 D4 A10 A7 D10 1 -0.33013 -0.31644 0.29972 0.29673 -0.28910 D9 R1 R4 A12 A9 1 -0.28375 -0.26598 -0.23973 -0.20471 -0.19645 RFO step: Lambda0=9.049605399D-05 Lambda=-1.21133022D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13247618 RMS(Int)= 0.03213691 Iteration 2 RMS(Cart)= 0.06077623 RMS(Int)= 0.00456061 Iteration 3 RMS(Cart)= 0.00469279 RMS(Int)= 0.00007064 Iteration 4 RMS(Cart)= 0.00001737 RMS(Int)= 0.00006953 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68130 0.00668 0.00000 0.02412 0.02412 2.70542 R2 2.07338 -0.00010 0.00000 -0.00275 -0.00275 2.07063 R3 2.79777 0.00041 0.00000 -0.00321 -0.00321 2.79455 R4 2.68403 0.00237 0.00000 0.01525 0.01525 2.69928 R5 2.06432 0.00096 0.00000 0.00172 0.00172 2.06604 R6 2.80604 0.00034 0.00000 -0.00039 -0.00039 2.80564 R7 2.61865 -0.00070 0.00000 0.00086 0.00086 2.61951 R8 2.03940 0.00025 0.00000 -0.00163 -0.00163 2.03776 R9 2.03219 0.00049 0.00000 0.00028 0.00028 2.03247 R10 2.28408 -0.00044 0.00000 0.00000 0.00000 2.28407 R11 2.61866 -0.00164 0.00000 -0.00340 -0.00340 2.61527 R12 2.28387 -0.00002 0.00000 -0.00105 -0.00105 2.28282 R13 2.60438 -0.00004 0.00000 0.00088 0.00088 2.60526 R14 2.74297 -0.00021 0.00000 0.00118 0.00118 2.74415 R15 2.74555 0.00070 0.00000 0.00141 0.00141 2.74696 R16 2.07237 -0.00040 0.00000 -0.00214 -0.00214 2.07023 R17 2.06791 -0.00003 0.00000 0.00009 0.00009 2.06800 R18 2.06876 -0.00011 0.00000 0.00014 0.00014 2.06890 R19 2.06799 0.00046 0.00000 -0.00027 -0.00027 2.06772 R20 2.06601 0.00006 0.00000 -0.00071 -0.00071 2.06530 R21 2.07671 -0.00043 0.00000 -0.00005 -0.00005 2.07666 A1 2.08406 0.00092 0.00000 0.00011 0.00011 2.08417 A2 2.14544 -0.00015 0.00000 0.00883 0.00883 2.15427 A3 1.99181 -0.00079 0.00000 -0.01055 -0.01055 1.98125 A4 2.14519 -0.00008 0.00000 0.00167 0.00160 2.14678 A5 2.07070 0.00096 0.00000 0.00024 0.00017 2.07087 A6 1.99335 -0.00057 0.00000 0.00597 0.00590 1.99926 A7 1.81035 -0.00370 0.00000 -0.01824 -0.01825 1.79210 A8 2.19314 0.00237 0.00000 0.00789 0.00789 2.20103 A9 2.27539 0.00131 0.00000 0.01086 0.01086 2.28625 A10 1.81343 -0.00214 0.00000 -0.00280 -0.00290 1.81053 A11 2.19204 0.00188 0.00000 0.00101 0.00091 2.19295 A12 2.27120 0.00032 0.00000 0.00451 0.00442 2.27562 A13 2.29228 0.00072 0.00000 0.00265 0.00263 2.29491 A14 1.86427 0.00011 0.00000 0.00042 0.00039 1.86466 A15 2.12404 -0.00074 0.00000 -0.00210 -0.00214 2.12190 A16 2.24937 0.00030 0.00000 0.00306 0.00306 2.25242 A17 1.90188 -0.00144 0.00000 -0.00601 -0.00601 1.89587 A18 2.13171 0.00114 0.00000 0.00285 0.00285 2.13456 A19 2.04042 -0.00167 0.00000 -0.00700 -0.00700 2.03342 A20 2.04683 0.00079 0.00000 -0.00047 -0.00047 2.04636 A21 1.92849 0.00023 0.00000 -0.01211 -0.01212 1.91637 A22 1.88735 0.00039 0.00000 0.01571 0.01572 1.90307 A23 1.80036 -0.00084 0.00000 -0.00792 -0.00795 1.79241 A24 1.93518 -0.00013 0.00000 -0.00012 -0.00010 1.93508 A25 1.95285 0.00012 0.00000 0.00160 0.00154 1.95439 A26 1.95423 0.00021 0.00000 0.00257 0.00258 1.95681 A27 1.81341 0.00202 0.00000 0.03416 0.03414 1.84755 A28 1.85269 -0.00151 0.00000 -0.04158 -0.04149 1.81120 A29 1.94944 -0.00006 0.00000 0.01021 0.01011 1.95954 A30 1.95527 -0.00003 0.00000 -0.00140 -0.00116 1.95411 A31 1.94641 -0.00056 0.00000 -0.01072 -0.01093 1.93548 A32 1.94091 0.00020 0.00000 0.00943 0.00943 1.95034 D1 -2.32583 -0.00067 0.00000 -0.05802 -0.05801 -2.38384 D2 0.70350 -0.00028 0.00000 -0.03447 -0.03448 0.66902 D3 1.20846 -0.00045 0.00000 -0.05075 -0.05074 1.15773 D4 -2.04540 -0.00006 0.00000 -0.02720 -0.02721 -2.07261 D5 -0.10627 -0.00004 0.00000 0.11202 0.11201 0.00575 D6 2.95694 0.00125 0.00000 0.12651 0.12652 3.08346 D7 -2.87394 -0.00017 0.00000 0.11703 0.11702 -2.75692 D8 0.18927 0.00112 0.00000 0.13152 0.13152 0.32079 D9 1.02946 -0.00012 0.00000 -0.02016 -0.02015 1.00931 D10 -2.20322 -0.00031 0.00000 -0.01438 -0.01438 -2.21760 D11 -2.53948 0.00062 0.00000 0.00292 0.00292 -2.53657 D12 0.51102 0.00042 0.00000 0.00870 0.00869 0.51971 D13 -0.50907 -0.00028 0.00000 0.02769 0.02767 -0.48140 D14 2.65533 -0.00005 0.00000 0.03262 0.03260 2.68793 D15 2.24110 0.00047 0.00000 0.04794 0.04796 2.28905 D16 -0.87768 0.00070 0.00000 0.05287 0.05288 -0.82480 D17 0.34289 0.00073 0.00000 0.05129 0.05131 0.39420 D18 -2.67927 0.00018 0.00000 0.02658 0.02657 -2.65270 D19 -2.70154 0.00087 0.00000 0.04547 0.04548 -2.65605 D20 0.55948 0.00033 0.00000 0.02076 0.02074 0.58023 D21 -3.11346 -0.00070 0.00000 -0.02587 -0.02585 -3.13931 D22 -0.04102 0.00052 0.00000 -0.01284 -0.01286 -0.05387 D23 -3.13409 0.00024 0.00000 0.00551 0.00551 -3.12858 D24 0.02848 0.00046 0.00000 0.01002 0.01002 0.03850 D25 -0.70701 -0.00020 0.00000 -0.19937 -0.19930 -0.90631 D26 1.41390 0.00003 0.00000 -0.19691 -0.19693 1.21698 D27 -2.79690 0.00003 0.00000 -0.19093 -0.19099 -2.98789 D28 2.20412 0.00022 0.00000 -0.36050 -0.36011 1.84400 D29 -2.01451 0.00045 0.00000 -0.36445 -0.36466 -2.37917 D30 0.10373 -0.00031 0.00000 -0.37369 -0.37386 -0.27013 Item Value Threshold Converged? Maximum Force 0.006681 0.000450 NO RMS Force 0.001161 0.000300 NO Maximum Displacement 0.699030 0.001800 NO RMS Displacement 0.165166 0.001200 NO Predicted change in Energy=-8.880675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782268 0.453467 -0.572235 2 6 0 0.072730 1.457667 -0.482293 3 6 0 -0.806317 2.218292 0.347798 4 6 0 -2.056544 1.745083 -0.018964 5 1 0 -2.283258 0.146835 -1.497228 6 1 0 0.009727 1.457751 -1.573778 7 1 0 -3.017181 2.228459 -0.001711 8 1 0 -0.510771 2.912145 1.118533 9 6 0 -1.267253 -0.681284 0.223999 10 6 0 1.396784 1.060131 0.059116 11 8 0 -0.992960 -0.777046 1.397242 12 8 0 2.070757 1.606826 0.899463 13 8 0 -1.200246 -1.770495 -0.627128 14 8 0 1.812528 -0.083095 -0.589612 15 6 0 -0.717851 -3.013614 -0.052090 16 6 0 3.090387 -0.648359 -0.188887 17 1 0 0.236327 -2.841004 0.457723 18 1 0 -1.468146 -3.399323 0.644948 19 1 0 -0.602515 -3.656431 -0.930785 20 1 0 2.851759 -1.538992 0.400248 21 1 0 3.571407 -0.902147 -1.136863 22 1 0 3.693430 0.059181 0.397081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.111285 0.000000 3 C 2.216653 1.428399 0.000000 4 C 1.431646 2.197973 1.386185 0.000000 5 H 1.095730 2.880807 3.142675 2.188849 0.000000 6 H 2.285371 1.093302 2.221892 2.601823 2.642374 7 H 2.236315 3.220657 2.238344 1.075535 2.666153 8 H 3.243532 2.240229 1.078338 2.246184 4.198911 9 C 1.478813 2.620975 2.938592 2.563058 2.163485 10 C 3.297427 1.484682 2.505659 3.521467 4.098661 11 O 2.452756 3.108423 3.179343 3.081881 3.300967 12 O 4.282748 2.433847 2.992620 4.230512 5.180072 13 O 2.299515 3.473107 4.125055 3.669114 2.367729 14 O 3.634661 2.326448 3.610189 4.317127 4.201439 15 C 3.663903 4.560969 5.247911 4.943520 3.811477 16 C 5.010364 3.691570 4.867239 5.678762 5.587500 17 H 3.998634 4.403290 5.166784 5.149435 4.370048 18 H 4.052678 5.218747 5.664266 5.220336 4.222388 19 H 4.290878 5.177943 6.015702 5.667625 4.196497 20 H 5.137103 4.181129 5.244182 5.920500 5.728073 21 H 5.551426 4.270588 5.577259 6.319126 5.958803 22 H 5.574792 3.979765 4.991183 6.006460 6.270318 6 7 8 9 10 6 H 0.000000 7 H 3.496793 0.000000 8 H 3.103984 2.829217 0.000000 9 C 3.072157 3.402910 3.779574 0.000000 10 C 2.179076 4.566376 2.862008 3.186975 0.000000 11 O 3.850540 3.884277 3.730994 1.208680 3.297982 12 O 3.222885 5.204388 2.901057 4.102927 1.208014 13 O 3.575157 4.436669 5.044781 1.383940 3.902299 14 O 2.567660 5.386557 4.157756 3.241118 1.378643 15 C 4.778912 5.724403 6.043827 2.412018 4.591235 16 C 3.980463 6.753778 5.230189 4.377281 2.418416 17 H 4.760003 6.041180 5.838968 2.641926 4.089548 18 H 5.540579 5.872786 6.401209 2.757770 5.332706 19 H 5.190677 6.428508 6.881446 3.259893 5.217572 20 H 4.577596 6.985680 5.624514 4.211056 2.998126 21 H 4.294831 7.382328 6.024932 5.031239 3.163840 22 H 4.405672 7.063789 5.131783 5.018628 2.527984 11 12 13 14 15 11 O 0.000000 12 O 3.913693 0.000000 13 O 2.264505 4.943302 0.000000 14 O 3.507125 2.267126 3.453336 0.000000 15 C 2.679269 5.479986 1.452143 3.908924 0.000000 16 C 4.382476 2.703703 4.456543 1.453626 4.485066 17 H 2.579489 4.831507 2.094429 3.344755 1.095517 18 H 2.769131 6.135971 2.083994 4.825384 1.094338 19 H 3.723306 6.180458 2.001560 4.326380 1.094815 20 H 4.044308 3.279535 4.186626 2.044373 3.888603 21 H 5.222144 3.562797 4.876733 2.015933 4.902322 22 H 4.864345 2.297969 5.323981 2.128755 5.394740 16 17 18 19 20 16 C 0.000000 17 H 3.656700 0.000000 18 H 5.389185 1.803330 0.000000 19 H 4.820419 1.815635 1.816137 0.000000 20 H 1.094189 2.922161 4.709808 4.264646 0.000000 21 H 1.092908 4.174282 5.899816 5.005015 1.812781 22 H 1.098923 4.512905 6.218083 5.833022 1.806260 21 22 21 H 0.000000 22 H 1.814394 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.490947 -1.123008 -0.618322 2 6 0 -0.616037 -1.257101 -0.605489 3 6 0 -0.164821 -2.364794 0.175373 4 6 0 1.179898 -2.440533 -0.152503 5 1 0 2.104416 -1.001187 -1.518011 6 1 0 -0.523084 -1.218800 -1.694159 7 1 0 1.848097 -3.283246 -0.163432 8 1 0 -0.749249 -2.914407 0.895915 9 6 0 1.473503 0.073562 0.250472 10 6 0 -1.668272 -0.372430 -0.044742 11 8 0 1.226311 0.205897 1.426180 12 8 0 -2.536577 -0.633775 0.753407 13 8 0 1.897474 1.138371 -0.525233 14 8 0 -1.544666 0.875945 -0.616527 15 6 0 1.962336 2.432471 0.130372 16 6 0 -2.480027 1.901386 -0.184556 17 1 0 1.007571 2.647293 0.622747 18 1 0 2.781893 2.424589 0.855519 19 1 0 2.156149 3.115142 -0.703305 20 1 0 -1.909347 2.572247 0.464689 21 1 0 -2.778851 2.389828 -1.115457 22 1 0 -3.343093 1.479717 0.349247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0984447 0.8896200 0.5720580 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3889932384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998434 -0.003532 -0.002862 -0.055754 Ang= -6.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150270595236 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9962 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 0.000104949 0.007825879 -0.000179738 2 6 -0.003429708 -0.000613423 0.003858092 3 6 0.001593411 -0.000687581 -0.005391423 4 6 0.000256695 -0.006232191 0.001775959 5 1 0.000199186 0.000244592 -0.000504601 6 1 0.000152417 -0.000096262 -0.000046292 7 1 0.000469102 0.000179016 0.000051540 8 1 -0.000389280 -0.000144482 -0.000154009 9 6 -0.000441143 -0.000722261 0.000995860 10 6 0.000617175 0.000092452 0.000021223 11 8 0.000251973 0.000221541 -0.000067816 12 8 0.000189843 -0.000059536 -0.000010442 13 8 0.000197024 -0.000687427 -0.000511290 14 8 0.000992250 0.001497210 0.000177377 15 6 0.000169138 0.000387113 0.000390218 16 6 -0.000621072 -0.000923029 0.000581959 17 1 -0.000150085 -0.000257717 -0.000026730 18 1 0.000122108 0.000027587 0.000043228 19 1 -0.000093278 0.000173084 -0.000081610 20 1 0.000448531 -0.000232013 0.000424117 21 1 0.000733241 -0.000134207 -0.000580605 22 1 -0.001372477 0.000141654 -0.000765017 ------------------------------------------------------------------- Cartesian Forces: Max 0.007825879 RMS 0.001630450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006460234 RMS 0.001119363 Search for a saddle point. Step number 17 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18826 -0.00073 0.00121 0.00303 0.00766 Eigenvalues --- 0.01320 0.01535 0.01717 0.01958 0.02354 Eigenvalues --- 0.03301 0.04992 0.05229 0.05339 0.05788 Eigenvalues --- 0.06012 0.06025 0.06053 0.06136 0.08370 Eigenvalues --- 0.08695 0.09298 0.09671 0.11216 0.11375 Eigenvalues --- 0.12172 0.12799 0.13831 0.14251 0.14340 Eigenvalues --- 0.14418 0.14944 0.14973 0.16410 0.17496 Eigenvalues --- 0.18333 0.21666 0.21931 0.25662 0.25847 Eigenvalues --- 0.25919 0.26266 0.26301 0.26782 0.26936 Eigenvalues --- 0.27549 0.27592 0.27714 0.30786 0.35806 Eigenvalues --- 0.36498 0.42412 0.43680 0.49842 0.50512 Eigenvalues --- 0.52446 0.57761 0.70090 0.90472 0.90977 Eigenvectors required to have negative eigenvalues: D3 D4 A10 A7 D10 1 -0.33117 -0.31616 0.29937 0.29653 -0.28904 D9 R1 R4 A12 A9 1 -0.28384 -0.26593 -0.23963 -0.20493 -0.19636 RFO step: Lambda0=9.228054427D-06 Lambda=-1.24289956D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09290931 RMS(Int)= 0.03919705 Iteration 2 RMS(Cart)= 0.07358103 RMS(Int)= 0.00679096 Iteration 3 RMS(Cart)= 0.00725213 RMS(Int)= 0.00010475 Iteration 4 RMS(Cart)= 0.00005444 RMS(Int)= 0.00009881 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70542 -0.00646 0.00000 -0.02360 -0.02360 2.68182 R2 2.07063 0.00027 0.00000 0.00237 0.00237 2.07300 R3 2.79455 0.00108 0.00000 0.00386 0.00386 2.79841 R4 2.69928 -0.00336 0.00000 -0.01620 -0.01620 2.68308 R5 2.06604 0.00004 0.00000 0.00324 0.00324 2.06928 R6 2.80564 0.00072 0.00000 0.00397 0.00397 2.80962 R7 2.61951 -0.00187 0.00000 -0.00030 -0.00030 2.61921 R8 2.03776 -0.00031 0.00000 0.00173 0.00173 2.03949 R9 2.03247 -0.00034 0.00000 0.00065 0.00065 2.03311 R10 2.28407 -0.00003 0.00000 0.00030 0.00030 2.28438 R11 2.61527 0.00041 0.00000 0.00154 0.00154 2.61681 R12 2.28282 0.00007 0.00000 -0.00042 -0.00042 2.28239 R13 2.60526 -0.00016 0.00000 -0.00009 -0.00009 2.60517 R14 2.74415 -0.00014 0.00000 0.00018 0.00018 2.74433 R15 2.74696 -0.00036 0.00000 -0.00169 -0.00169 2.74526 R16 2.07023 -0.00018 0.00000 -0.00274 -0.00274 2.06749 R17 2.06800 -0.00007 0.00000 0.00051 0.00051 2.06851 R18 2.06890 -0.00005 0.00000 0.00024 0.00024 2.06914 R19 2.06772 0.00032 0.00000 -0.00014 -0.00014 2.06758 R20 2.06530 0.00086 0.00000 0.00441 0.00441 2.06971 R21 2.07666 -0.00107 0.00000 -0.00248 -0.00248 2.07418 A1 2.08417 0.00026 0.00000 0.00183 0.00183 2.08600 A2 2.15427 -0.00094 0.00000 -0.00088 -0.00088 2.15339 A3 1.98125 0.00065 0.00000 0.00035 0.00035 1.98160 A4 2.14678 0.00009 0.00000 0.00779 0.00779 2.15458 A5 2.07087 0.00014 0.00000 0.00262 0.00262 2.07349 A6 1.99926 -0.00036 0.00000 -0.00897 -0.00897 1.99028 A7 1.79210 -0.00032 0.00000 0.02051 0.02041 1.81251 A8 2.20103 0.00029 0.00000 -0.00497 -0.00508 2.19595 A9 2.28625 -0.00009 0.00000 -0.01773 -0.01782 2.26843 A10 1.81053 -0.00241 0.00000 0.00134 0.00106 1.81159 A11 2.19295 0.00139 0.00000 0.00787 0.00756 2.20050 A12 2.27562 0.00084 0.00000 -0.01291 -0.01315 2.26247 A13 2.29491 -0.00050 0.00000 -0.00628 -0.00629 2.28862 A14 1.86466 0.00070 0.00000 0.01011 0.01010 1.87476 A15 2.12190 -0.00019 0.00000 -0.00339 -0.00340 2.11850 A16 2.25242 0.00019 0.00000 0.00534 0.00534 2.25776 A17 1.89587 0.00003 0.00000 -0.00660 -0.00660 1.88926 A18 2.13456 -0.00022 0.00000 0.00116 0.00116 2.13572 A19 2.03342 -0.00051 0.00000 -0.00840 -0.00840 2.02502 A20 2.04636 -0.00009 0.00000 0.00395 0.00395 2.05031 A21 1.91637 0.00041 0.00000 -0.00422 -0.00422 1.91215 A22 1.90307 0.00007 0.00000 0.01317 0.01318 1.91625 A23 1.79241 -0.00040 0.00000 -0.00758 -0.00758 1.78483 A24 1.93508 -0.00015 0.00000 -0.00565 -0.00564 1.92944 A25 1.95439 0.00000 0.00000 0.00345 0.00343 1.95782 A26 1.95681 0.00007 0.00000 0.00113 0.00114 1.95795 A27 1.84755 0.00121 0.00000 0.03983 0.03988 1.88743 A28 1.81120 0.00078 0.00000 -0.02690 -0.02696 1.78424 A29 1.95954 -0.00228 0.00000 -0.01411 -0.01421 1.94534 A30 1.95411 0.00006 0.00000 0.00286 0.00300 1.95710 A31 1.93548 0.00016 0.00000 -0.00584 -0.00583 1.92965 A32 1.95034 0.00009 0.00000 0.00462 0.00436 1.95470 D1 -2.38384 0.00128 0.00000 0.05381 0.05397 -2.32987 D2 0.66902 -0.00070 0.00000 0.01295 0.01279 0.68180 D3 1.15773 0.00121 0.00000 0.04976 0.04992 1.20764 D4 -2.07261 -0.00077 0.00000 0.00890 0.00874 -2.06387 D5 0.00575 -0.00023 0.00000 0.01188 0.01188 0.01763 D6 3.08346 0.00007 0.00000 0.01996 0.01995 3.10341 D7 -2.75692 -0.00024 0.00000 0.00772 0.00772 -2.74920 D8 0.32079 0.00006 0.00000 0.01579 0.01579 0.33658 D9 1.00931 0.00057 0.00000 0.01887 0.01892 1.02823 D10 -2.21760 -0.00074 0.00000 -0.00633 -0.00640 -2.22400 D11 -2.53657 0.00010 0.00000 0.02103 0.02111 -2.51546 D12 0.51971 -0.00122 0.00000 -0.00416 -0.00422 0.51549 D13 -0.48140 0.00027 0.00000 0.07157 0.07158 -0.40982 D14 2.68793 0.00031 0.00000 0.07581 0.07582 2.76376 D15 2.28905 -0.00008 0.00000 0.07710 0.07709 2.36614 D16 -0.82480 -0.00003 0.00000 0.08134 0.08133 -0.74346 D17 0.39420 -0.00334 0.00000 -0.07787 -0.07763 0.31657 D18 -2.65270 -0.00125 0.00000 -0.03584 -0.03595 -2.68865 D19 -2.65605 -0.00196 0.00000 -0.05198 -0.05187 -2.70793 D20 0.58023 0.00012 0.00000 -0.00994 -0.01018 0.57004 D21 -3.13931 -0.00015 0.00000 0.00109 0.00108 -3.13823 D22 -0.05387 0.00010 0.00000 0.00799 0.00800 -0.04587 D23 -3.12858 0.00028 0.00000 0.02989 0.02990 -3.09868 D24 0.03850 0.00032 0.00000 0.03370 0.03369 0.07220 D25 -0.90631 -0.00013 0.00000 -0.18108 -0.18106 -1.08737 D26 1.21698 -0.00001 0.00000 -0.18232 -0.18232 1.03466 D27 -2.98789 -0.00011 0.00000 -0.17905 -0.17907 3.11623 D28 1.84400 -0.00051 0.00000 -0.39998 -0.39987 1.44414 D29 -2.37917 0.00043 0.00000 -0.39184 -0.39218 -2.77135 D30 -0.27013 -0.00018 0.00000 -0.41053 -0.41030 -0.68043 Item Value Threshold Converged? Maximum Force 0.006460 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.579473 0.001800 NO RMS Displacement 0.149870 0.001200 NO Predicted change in Energy=-9.797066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801449 0.464784 -0.569276 2 6 0 0.069480 1.433194 -0.459459 3 6 0 -0.809485 2.219193 0.331445 4 6 0 -2.067277 1.730569 0.014793 5 1 0 -2.302501 0.184953 -1.504162 6 1 0 0.017856 1.384751 -1.552184 7 1 0 -3.024482 2.219828 0.058310 8 1 0 -0.513328 2.938976 1.079100 9 6 0 -1.288013 -0.694146 0.196357 10 6 0 1.393488 1.055328 0.101566 11 8 0 -1.023636 -0.818030 1.369409 12 8 0 2.038677 1.591885 0.970240 13 8 0 -1.197067 -1.762419 -0.680038 14 8 0 1.848601 -0.055299 -0.576599 15 6 0 -0.712023 -3.009708 -0.116129 16 6 0 3.112161 -0.630581 -0.148939 17 1 0 0.309886 -2.873211 0.250006 18 1 0 -1.371645 -3.330434 0.696402 19 1 0 -0.756065 -3.686315 -0.975871 20 1 0 2.916847 -1.283650 0.706892 21 1 0 3.422499 -1.193852 -1.035488 22 1 0 3.838001 0.148228 0.118200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109563 0.000000 3 C 2.207542 1.419825 0.000000 4 C 1.419159 2.208863 1.386024 0.000000 5 H 1.096982 2.876770 3.120366 2.179789 0.000000 6 H 2.263253 1.095016 2.220100 2.631118 2.612638 7 H 2.229317 3.234112 2.231774 1.075877 2.665200 8 H 3.240066 2.230293 1.079252 2.237801 4.178400 9 C 1.480854 2.607386 2.955467 2.553323 2.166510 10 C 3.317589 1.486785 2.502103 3.527092 4.122651 11 O 2.451347 3.099624 3.216824 3.069124 3.301345 12 O 4.288010 2.438638 2.985566 4.217934 5.191142 13 O 2.310407 3.444524 4.126325 3.666199 2.386089 14 O 3.686923 2.322629 3.614316 4.344325 4.260251 15 C 3.669371 4.524158 5.248927 4.931944 3.829114 16 C 5.051739 3.689647 4.871477 5.694595 5.640948 17 H 4.033754 4.371071 5.214615 5.186619 4.387942 18 H 4.023723 5.109306 5.589953 5.153857 4.250520 19 H 4.299973 5.211294 6.048715 5.660682 4.202056 20 H 5.191141 4.104767 5.128004 5.865663 5.855523 21 H 5.500732 4.298362 5.605985 6.308166 5.907316 22 H 5.690011 4.023254 5.092494 6.114474 6.351313 6 7 8 9 10 6 H 0.000000 7 H 3.542155 0.000000 8 H 3.101842 2.804476 0.000000 9 C 3.014050 3.394942 3.818239 0.000000 10 C 2.176183 4.569070 2.853007 3.203138 0.000000 11 O 3.804293 3.866646 3.802603 1.208839 3.310496 12 O 3.238710 5.182809 2.887773 4.109951 1.207790 13 O 3.484444 4.443298 5.066082 1.384755 3.906607 14 O 2.525299 5.415372 4.157611 3.293012 1.378596 15 C 4.680411 5.720660 6.070823 2.406499 4.583130 16 C 3.950365 6.769503 5.233926 4.414159 2.420511 17 H 4.632861 6.090469 5.928456 2.702681 4.077946 18 H 5.405535 5.826186 6.339453 2.684595 5.218687 19 H 5.162054 6.410755 6.940916 3.257324 5.316449 20 H 4.541799 6.927800 5.453000 4.276565 2.856197 21 H 4.302065 7.376528 6.086253 4.894494 3.235519 22 H 4.348871 7.168597 5.257914 5.195356 2.607441 11 12 13 14 15 11 O 0.000000 12 O 3.917242 0.000000 13 O 2.263224 4.944170 0.000000 14 O 3.552245 2.267610 3.493000 0.000000 15 C 2.665966 5.470028 1.452237 3.936668 0.000000 16 C 4.409686 2.710034 4.486934 1.452731 4.503966 17 H 2.693531 4.841956 2.090395 3.315350 1.094068 18 H 2.624161 5.994540 2.093737 4.766238 1.094611 19 H 3.714699 6.281507 1.995840 4.486421 1.094940 20 H 4.022827 3.018151 4.367733 2.073004 4.101870 21 H 5.068814 3.701113 4.667976 1.996005 4.608343 22 H 5.112209 2.459204 5.444233 2.117046 5.543481 16 17 18 19 20 16 C 0.000000 17 H 3.611273 0.000000 18 H 5.301729 1.798852 0.000000 19 H 4.998450 1.816635 1.817164 0.000000 20 H 1.094117 3.087344 4.751905 4.700508 0.000000 21 H 1.095241 3.763123 5.527046 4.865832 1.816489 22 H 1.097611 4.646941 6.290931 6.083269 1.801487 21 22 21 H 0.000000 22 H 1.817916 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.533286 -1.104188 -0.603721 2 6 0 -0.571634 -1.244005 -0.608035 3 6 0 -0.119874 -2.371424 0.127318 4 6 0 1.242388 -2.408315 -0.125555 5 1 0 2.149966 -0.983248 -1.502859 6 1 0 -0.450984 -1.142335 -1.691624 7 1 0 1.921218 -3.242819 -0.108119 8 1 0 -0.715366 -2.962938 0.805761 9 6 0 1.488080 0.105337 0.249470 10 6 0 -1.660648 -0.407006 -0.038815 11 8 0 1.237485 0.240748 1.424271 12 8 0 -2.508510 -0.699624 0.770049 13 8 0 1.874684 1.179788 -0.533882 14 8 0 -1.600333 0.838305 -0.627108 15 6 0 1.900726 2.472996 0.126366 16 6 0 -2.548592 1.840760 -0.172886 17 1 0 0.892559 2.732969 0.462516 18 1 0 2.592478 2.442475 0.974140 19 1 0 2.253712 3.134461 -0.671605 20 1 0 -2.151366 2.297159 0.738709 21 1 0 -2.563967 2.543135 -1.013116 22 1 0 -3.537260 1.402471 0.014699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0999754 0.8828507 0.5695658 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.0951432599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.001842 0.001587 -0.011832 Ang= -1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150489738677 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 0.9962 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 0.000175947 -0.006785767 -0.001379569 2 6 0.001219387 -0.000858330 -0.002593365 3 6 -0.001067429 0.001021611 0.003986943 4 6 0.000291173 0.005692765 -0.000421982 5 1 -0.000240872 -0.000255905 0.000056439 6 1 0.000055606 0.000484514 0.000018360 7 1 -0.000187535 0.000104438 -0.000085898 8 1 0.000019422 0.000078539 0.000326951 9 6 0.000618578 0.000394860 0.000261357 10 6 0.000408389 0.000336634 0.000542665 11 8 -0.000259187 0.000068635 0.000155106 12 8 -0.000240583 -0.000702171 -0.000632680 13 8 -0.000254938 0.000564121 0.000553311 14 8 0.000364559 0.000140167 0.000190798 15 6 -0.000249686 -0.000473554 -0.000508951 16 6 0.000158638 0.000339359 -0.000157512 17 1 0.000311056 0.000253621 -0.000240082 18 1 -0.000209153 0.000063534 -0.000038046 19 1 0.000190122 -0.000298488 0.000138585 20 1 -0.000256451 0.000070878 0.000114870 21 1 0.000739216 -0.000267164 0.000288051 22 1 -0.001586259 0.000027702 -0.000575352 ------------------------------------------------------------------- Cartesian Forces: Max 0.006785767 RMS 0.001326158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006197474 RMS 0.001048549 Search for a saddle point. Step number 18 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18822 -0.00041 0.00124 0.00302 0.00765 Eigenvalues --- 0.01344 0.01535 0.01721 0.01957 0.02353 Eigenvalues --- 0.03327 0.04994 0.05264 0.05340 0.05878 Eigenvalues --- 0.06013 0.06026 0.06061 0.06139 0.08360 Eigenvalues --- 0.08696 0.09300 0.09666 0.11220 0.11378 Eigenvalues --- 0.12171 0.12798 0.13833 0.14285 0.14340 Eigenvalues --- 0.14420 0.14954 0.14974 0.16410 0.17502 Eigenvalues --- 0.18336 0.21675 0.21940 0.25663 0.25848 Eigenvalues --- 0.25921 0.26267 0.26307 0.26783 0.26938 Eigenvalues --- 0.27549 0.27593 0.27714 0.30830 0.35807 Eigenvalues --- 0.36499 0.42419 0.43683 0.49857 0.50512 Eigenvalues --- 0.52450 0.57779 0.70153 0.90479 0.90979 Eigenvectors required to have negative eigenvalues: D3 D4 A10 A7 D10 1 -0.33121 -0.31721 0.29968 0.29612 -0.28978 D9 R1 R4 A12 A9 1 -0.28407 -0.26539 -0.23929 -0.20410 -0.19583 RFO step: Lambda0=2.191233118D-05 Lambda=-9.22562459D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10960736 RMS(Int)= 0.04779970 Iteration 2 RMS(Cart)= 0.08512621 RMS(Int)= 0.00760105 Iteration 3 RMS(Cart)= 0.00995987 RMS(Int)= 0.00011415 Iteration 4 RMS(Cart)= 0.00013327 RMS(Int)= 0.00006863 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68182 0.00620 0.00000 0.02531 0.02531 2.70713 R2 2.07300 0.00013 0.00000 -0.00205 -0.00205 2.07095 R3 2.79841 -0.00023 0.00000 0.00124 0.00124 2.79964 R4 2.68308 0.00233 0.00000 0.01478 0.01478 2.69786 R5 2.06928 -0.00004 0.00000 -0.00133 -0.00133 2.06795 R6 2.80962 -0.00044 0.00000 -0.00545 -0.00545 2.80416 R7 2.61921 0.00041 0.00000 0.00054 0.00054 2.61975 R8 2.03949 0.00028 0.00000 -0.00100 -0.00100 2.03849 R9 2.03311 0.00021 0.00000 -0.00064 -0.00064 2.03247 R10 2.28438 0.00009 0.00000 -0.00096 -0.00096 2.28341 R11 2.61681 -0.00004 0.00000 -0.00157 -0.00157 2.61524 R12 2.28239 -0.00090 0.00000 -0.00111 -0.00111 2.28129 R13 2.60517 -0.00037 0.00000 0.00695 0.00695 2.61211 R14 2.74433 0.00015 0.00000 -0.00005 -0.00005 2.74428 R15 2.74526 -0.00099 0.00000 -0.00131 -0.00131 2.74395 R16 2.06749 0.00024 0.00000 0.00078 0.00078 2.06827 R17 2.06851 0.00008 0.00000 0.00170 0.00170 2.07021 R18 2.06914 0.00007 0.00000 -0.00048 -0.00048 2.06865 R19 2.06758 0.00009 0.00000 0.00070 0.00070 2.06828 R20 2.06971 0.00011 0.00000 0.00049 0.00049 2.07020 R21 2.07418 -0.00117 0.00000 -0.00640 -0.00640 2.06778 A1 2.08600 0.00025 0.00000 0.00610 0.00606 2.09206 A2 2.15339 -0.00030 0.00000 -0.00745 -0.00749 2.14589 A3 1.98160 0.00003 0.00000 0.00724 0.00719 1.98880 A4 2.15458 -0.00019 0.00000 -0.01066 -0.01073 2.14385 A5 2.07349 -0.00015 0.00000 -0.00189 -0.00198 2.07151 A6 1.99028 0.00026 0.00000 0.00409 0.00397 1.99425 A7 1.81251 -0.00068 0.00000 -0.02014 -0.02014 1.79238 A8 2.19595 0.00060 0.00000 0.01419 0.01419 2.21014 A9 2.26843 0.00020 0.00000 0.00597 0.00597 2.27440 A10 1.81159 0.00158 0.00000 0.00211 0.00200 1.81359 A11 2.20050 -0.00061 0.00000 -0.00102 -0.00114 2.19937 A12 2.26247 -0.00075 0.00000 0.00231 0.00220 2.26467 A13 2.28862 0.00032 0.00000 0.00223 0.00223 2.29085 A14 1.87476 -0.00098 0.00000 -0.00853 -0.00853 1.86623 A15 2.11850 0.00066 0.00000 0.00622 0.00622 2.12472 A16 2.25776 0.00001 0.00000 0.00414 0.00414 2.26190 A17 1.88926 0.00084 0.00000 0.00798 0.00798 1.89724 A18 2.13572 -0.00085 0.00000 -0.01204 -0.01204 2.12368 A19 2.02502 0.00111 0.00000 0.00539 0.00539 2.03041 A20 2.05031 -0.00316 0.00000 -0.02517 -0.02517 2.02514 A21 1.91215 -0.00053 0.00000 -0.02550 -0.02548 1.88667 A22 1.91625 -0.00022 0.00000 0.01700 0.01699 1.93324 A23 1.78483 0.00064 0.00000 0.00559 0.00553 1.79036 A24 1.92944 0.00034 0.00000 0.00546 0.00551 1.93495 A25 1.95782 -0.00018 0.00000 -0.00159 -0.00163 1.95619 A26 1.95795 -0.00007 0.00000 -0.00142 -0.00150 1.95645 A27 1.88743 -0.00025 0.00000 0.03507 0.03512 1.92255 A28 1.78424 0.00177 0.00000 -0.00231 -0.00245 1.78179 A29 1.94534 -0.00221 0.00000 -0.03878 -0.03875 1.90659 A30 1.95710 0.00001 0.00000 -0.00122 -0.00134 1.95577 A31 1.92965 0.00053 0.00000 -0.00077 -0.00058 1.92906 A32 1.95470 0.00011 0.00000 0.00801 0.00783 1.96253 D1 -2.32987 -0.00107 0.00000 -0.05181 -0.05179 -2.38166 D2 0.68180 0.00048 0.00000 -0.02606 -0.02608 0.65573 D3 1.20764 -0.00103 0.00000 -0.07149 -0.07148 1.13616 D4 -2.06387 0.00051 0.00000 -0.04574 -0.04576 -2.10963 D5 0.01763 0.00009 0.00000 0.07133 0.07133 0.08896 D6 3.10341 -0.00008 0.00000 0.06993 0.06993 -3.10984 D7 -2.74920 0.00007 0.00000 0.05269 0.05269 -2.69651 D8 0.33658 -0.00009 0.00000 0.05129 0.05129 0.38787 D9 1.02823 -0.00022 0.00000 -0.00198 -0.00203 1.02620 D10 -2.22400 0.00076 0.00000 -0.00175 -0.00181 -2.22581 D11 -2.51546 -0.00038 0.00000 -0.02608 -0.02602 -2.54148 D12 0.51549 0.00059 0.00000 -0.02586 -0.02580 0.48969 D13 -0.40982 0.00015 0.00000 0.11985 0.11990 -0.28993 D14 2.76376 0.00005 0.00000 0.11711 0.11715 2.88090 D15 2.36614 -0.00010 0.00000 0.09476 0.09472 2.46086 D16 -0.74346 -0.00019 0.00000 0.09202 0.09197 -0.65149 D17 0.31657 0.00268 0.00000 0.06253 0.06255 0.37912 D18 -2.68865 0.00103 0.00000 0.03585 0.03583 -2.65281 D19 -2.70793 0.00161 0.00000 0.06167 0.06169 -2.64624 D20 0.57004 -0.00003 0.00000 0.03499 0.03497 0.60501 D21 -3.13823 -0.00019 0.00000 -0.03905 -0.03905 3.10591 D22 -0.04587 -0.00034 0.00000 -0.04037 -0.04038 -0.08625 D23 -3.09868 -0.00001 0.00000 0.00154 0.00153 -3.09715 D24 0.07220 -0.00011 0.00000 -0.00129 -0.00128 0.07092 D25 -1.08737 -0.00007 0.00000 -0.32759 -0.32751 -1.41488 D26 1.03466 -0.00012 0.00000 -0.32631 -0.32642 0.70823 D27 3.11623 0.00004 0.00000 -0.31730 -0.31727 2.79896 D28 1.44414 -0.00060 0.00000 -0.41637 -0.41662 1.02751 D29 -2.77135 0.00018 0.00000 -0.40401 -0.40407 3.10777 D30 -0.68043 0.00029 0.00000 -0.41435 -0.41405 -1.09448 Item Value Threshold Converged? Maximum Force 0.006197 0.000450 NO RMS Force 0.001049 0.000300 NO Maximum Displacement 0.547586 0.001800 NO RMS Displacement 0.168512 0.001200 NO Predicted change in Energy=-8.682183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821452 0.469477 -0.609996 2 6 0 0.060638 1.406521 -0.423922 3 6 0 -0.824349 2.190560 0.376236 4 6 0 -2.074355 1.759197 -0.040022 5 1 0 -2.296335 0.188652 -1.556894 6 1 0 0.047014 1.427271 -1.517954 7 1 0 -3.013927 2.282508 -0.051590 8 1 0 -0.547323 2.857295 1.177714 9 6 0 -1.340242 -0.683252 0.186571 10 6 0 1.352288 0.969793 0.161621 11 8 0 -1.157621 -0.810377 1.374236 12 8 0 1.932465 1.379847 1.137630 13 8 0 -1.169818 -1.737890 -0.693167 14 8 0 1.882651 -0.030649 -0.631163 15 6 0 -0.653739 -2.971774 -0.127392 16 6 0 3.127863 -0.617316 -0.168906 17 1 0 0.433117 -2.877163 -0.039764 18 1 0 -1.108054 -3.171083 0.849346 19 1 0 -0.942977 -3.716512 -0.875750 20 1 0 2.994560 -1.047656 0.828562 21 1 0 3.314713 -1.385842 -0.926913 22 1 0 3.905407 0.152440 -0.153905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110671 0.000000 3 C 2.220133 1.427645 0.000000 4 C 1.432552 2.197715 1.386311 0.000000 5 H 1.095899 2.884814 3.148232 2.194718 0.000000 6 H 2.287558 1.094314 2.220324 2.606658 2.650845 7 H 2.240735 3.218529 2.232877 1.075539 2.676772 8 H 3.243606 2.244905 1.078725 2.240653 4.202235 9 C 1.481508 2.588884 2.925904 2.560434 2.171175 10 C 3.304290 1.483898 2.504812 3.522173 4.108032 11 O 2.452728 3.103573 3.180047 3.072985 3.299432 12 O 4.239676 2.437805 2.972710 4.193492 5.153848 13 O 2.303044 3.387305 4.086035 3.670749 2.393037 14 O 3.737773 2.329837 3.643689 4.383023 4.285906 15 C 3.665879 4.446092 5.189647 4.940432 3.837954 16 C 5.086393 3.683588 4.878661 5.720795 5.656680 17 H 4.075322 4.316974 5.237947 5.270982 4.376165 18 H 3.986514 4.893006 5.389948 5.102193 4.299979 19 H 4.285423 5.239930 6.039457 5.653481 4.188776 20 H 5.250248 4.024873 5.027396 5.858904 5.934006 21 H 5.470177 4.317326 5.623227 6.302372 5.861721 22 H 5.753733 4.053132 5.177410 6.192914 6.358561 6 7 8 9 10 6 H 0.000000 7 H 3.500145 0.000000 8 H 3.108831 2.815263 0.000000 9 C 3.046997 3.413747 3.761191 0.000000 10 C 2.175775 4.564265 2.864198 3.159573 0.000000 11 O 3.850062 3.878761 3.723292 1.208329 3.307429 12 O 3.257192 5.166801 2.886833 3.983906 1.207204 13 O 3.489870 4.469446 5.000342 1.383923 3.797793 14 O 2.506290 5.446381 4.185335 3.388454 1.382272 15 C 4.666509 5.760530 5.974334 2.409811 4.432113 16 C 3.935974 6.792961 5.233861 4.482709 2.404335 17 H 4.567523 6.205196 5.943696 2.830067 3.960366 18 H 5.299354 5.846853 6.063298 2.585050 4.865502 19 H 5.277406 6.399712 6.898420 3.238366 5.320323 20 H 4.507707 6.925790 5.283510 4.397210 2.685510 21 H 4.352101 7.367134 6.111382 4.837571 3.253465 22 H 4.286376 7.240499 5.377383 5.322701 2.699266 11 12 13 14 15 11 O 0.000000 12 O 3.794957 0.000000 13 O 2.265962 4.764059 0.000000 14 O 3.724629 2.262876 3.498012 0.000000 15 C 2.679630 5.217789 1.452209 3.916283 0.000000 16 C 4.558941 2.669208 4.472204 1.452038 4.454852 17 H 2.966724 4.664379 2.072265 3.248622 1.094480 18 H 2.418863 5.480769 2.106467 4.582418 1.095510 19 H 3.681594 6.188274 1.999935 4.650762 1.094685 20 H 4.194600 2.667646 4.487107 2.097962 4.233930 21 H 5.062433 3.717793 4.504398 1.993695 4.347761 22 H 5.375545 2.658399 5.442615 2.086346 5.526954 16 17 18 19 20 16 C 0.000000 17 H 3.519268 0.000000 18 H 5.049907 1.803362 0.000000 19 H 5.164919 1.815769 1.816783 0.000000 20 H 1.094489 3.265283 4.619612 5.052887 0.000000 21 H 1.095500 3.363728 5.089504 4.854129 1.816194 22 H 1.094223 4.609590 6.098123 6.244732 1.798642 21 22 21 H 0.000000 22 H 1.820103 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.710113 -0.820558 -0.650887 2 6 0 -0.342971 -1.307393 -0.598260 3 6 0 0.302935 -2.345172 0.139297 4 6 0 1.635455 -2.180124 -0.205678 5 1 0 2.277505 -0.572795 -1.555140 6 1 0 -0.286849 -1.231042 -1.688463 7 1 0 2.429570 -2.904212 -0.248819 8 1 0 -0.154232 -2.999377 0.865011 9 6 0 1.471860 0.335002 0.245093 10 6 0 -1.524286 -0.637567 -0.000110 11 8 0 1.271726 0.392416 1.435350 12 8 0 -2.224964 -0.988643 0.918115 13 8 0 1.586297 1.475962 -0.529735 14 8 0 -1.776058 0.526661 -0.701435 15 6 0 1.342795 2.739226 0.143897 16 6 0 -2.872465 1.342109 -0.210161 17 1 0 0.260450 2.892267 0.198613 18 1 0 1.787740 2.737691 1.144978 19 1 0 1.827410 3.461290 -0.521014 20 1 0 -2.687587 1.637020 0.827506 21 1 0 -2.844911 2.198751 -0.892456 22 1 0 -3.805705 0.776096 -0.287723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0956131 0.8890644 0.5806932 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.6671644759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996085 -0.000756 -0.005726 -0.088214 Ang= -10.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150471431099 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9962 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 -0.000448182 0.007923599 0.002598797 2 6 -0.000745651 0.002798175 0.002815393 3 6 0.001625178 -0.002643754 -0.003439607 4 6 -0.000588550 -0.006868469 -0.001262805 5 1 0.000398893 0.000293492 0.000354861 6 1 -0.000324970 -0.000411057 0.000056077 7 1 -0.000027768 -0.000562272 -0.000012743 8 1 0.000405390 0.000070894 -0.000716877 9 6 -0.000691726 0.000666434 -0.001210855 10 6 0.000540341 -0.000183862 -0.001045814 11 8 -0.000039501 -0.000029800 0.000258364 12 8 -0.000016072 0.000194074 0.000675153 13 8 0.000128318 -0.000184051 0.000873378 14 8 -0.001513596 0.000201715 0.001834753 15 6 0.000011438 -0.000312356 -0.000772221 16 6 0.000566801 -0.000586609 -0.001477056 17 1 -0.000070889 0.000036710 -0.000105161 18 1 -0.000206419 -0.000071453 0.000153822 19 1 0.000195015 -0.000473234 0.000148403 20 1 -0.000633558 0.000221148 0.000068125 21 1 0.000799818 0.000082802 0.000290643 22 1 0.000635689 -0.000162126 -0.000084630 ------------------------------------------------------------------- Cartesian Forces: Max 0.007923599 RMS 0.001626941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008109232 RMS 0.001152963 Search for a saddle point. Step number 19 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18815 -0.00009 0.00125 0.00303 0.00765 Eigenvalues --- 0.01358 0.01543 0.01727 0.01963 0.02355 Eigenvalues --- 0.03344 0.04997 0.05273 0.05342 0.05929 Eigenvalues --- 0.06015 0.06029 0.06066 0.06144 0.08367 Eigenvalues --- 0.08717 0.09280 0.09671 0.11228 0.11384 Eigenvalues --- 0.12172 0.12800 0.13837 0.14292 0.14351 Eigenvalues --- 0.14428 0.14976 0.14985 0.16411 0.17508 Eigenvalues --- 0.18341 0.21675 0.21945 0.25671 0.25849 Eigenvalues --- 0.25926 0.26268 0.26311 0.26784 0.26940 Eigenvalues --- 0.27549 0.27594 0.27716 0.30930 0.35809 Eigenvalues --- 0.36501 0.42419 0.43683 0.49862 0.50514 Eigenvalues --- 0.52459 0.57788 0.70175 0.90480 0.90979 Eigenvectors required to have negative eigenvalues: D3 D4 A10 A7 D10 1 -0.33343 -0.31756 0.29933 0.29550 -0.28923 D9 R1 R4 A12 A9 1 -0.28353 -0.26457 -0.23879 -0.20440 -0.19565 RFO step: Lambda0=6.853000645D-05 Lambda=-6.54467756D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04719209 RMS(Int)= 0.00182145 Iteration 2 RMS(Cart)= 0.00227924 RMS(Int)= 0.00002882 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00002874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70713 -0.00811 0.00000 -0.01846 -0.01846 2.68867 R2 2.07095 -0.00055 0.00000 0.00031 0.00031 2.07126 R3 2.79964 -0.00028 0.00000 -0.00022 -0.00022 2.79942 R4 2.69786 -0.00337 0.00000 -0.00961 -0.00961 2.68824 R5 2.06795 -0.00006 0.00000 0.00231 0.00231 2.07027 R6 2.80416 0.00050 0.00000 0.00312 0.00312 2.80729 R7 2.61975 0.00077 0.00000 0.00090 0.00090 2.62065 R8 2.03849 -0.00038 0.00000 0.00032 0.00032 2.03881 R9 2.03247 -0.00025 0.00000 0.00019 0.00019 2.03266 R10 2.28341 0.00025 0.00000 0.00046 0.00046 2.28387 R11 2.61524 0.00058 0.00000 -0.00039 -0.00039 2.61484 R12 2.28129 0.00060 0.00000 0.00016 0.00016 2.28145 R13 2.61211 -0.00024 0.00000 -0.00332 -0.00332 2.60879 R14 2.74428 0.00045 0.00000 0.00012 0.00012 2.74439 R15 2.74395 0.00097 0.00000 0.00134 0.00134 2.74530 R16 2.06827 -0.00008 0.00000 -0.00062 -0.00062 2.06765 R17 2.07021 0.00024 0.00000 0.00124 0.00124 2.07146 R18 2.06865 0.00017 0.00000 0.00005 0.00005 2.06870 R19 2.06828 0.00005 0.00000 0.00062 0.00062 2.06891 R20 2.07020 -0.00012 0.00000 -0.00141 -0.00141 2.06879 R21 2.06778 0.00034 0.00000 0.00077 0.00077 2.06856 A1 2.09206 -0.00054 0.00000 -0.00137 -0.00142 2.09064 A2 2.14589 0.00093 0.00000 0.00265 0.00260 2.14849 A3 1.98880 -0.00047 0.00000 -0.00722 -0.00727 1.98153 A4 2.14385 0.00001 0.00000 0.00577 0.00566 2.14951 A5 2.07151 0.00021 0.00000 0.00702 0.00690 2.07841 A6 1.99425 -0.00006 0.00000 -0.00305 -0.00318 1.99107 A7 1.79238 0.00203 0.00000 0.01417 0.01417 1.80654 A8 2.21014 -0.00166 0.00000 -0.00980 -0.00980 2.20034 A9 2.27440 -0.00040 0.00000 -0.00401 -0.00401 2.27039 A10 1.81359 -0.00002 0.00000 -0.00277 -0.00282 1.81077 A11 2.19937 -0.00055 0.00000 0.00046 0.00040 2.19977 A12 2.26467 0.00044 0.00000 0.00034 0.00028 2.26495 A13 2.29085 -0.00028 0.00000 -0.00423 -0.00423 2.28662 A14 1.86623 0.00049 0.00000 0.00591 0.00591 1.87214 A15 2.12472 -0.00023 0.00000 -0.00167 -0.00167 2.12305 A16 2.26190 -0.00009 0.00000 0.00027 0.00026 2.26216 A17 1.89724 -0.00040 0.00000 -0.00446 -0.00446 1.89278 A18 2.12368 0.00049 0.00000 0.00438 0.00437 2.12805 A19 2.03041 0.00144 0.00000 0.00384 0.00384 2.03424 A20 2.02514 0.00165 0.00000 0.00589 0.00589 2.03103 A21 1.88667 -0.00022 0.00000 -0.00147 -0.00147 1.88520 A22 1.93324 -0.00015 0.00000 -0.00059 -0.00059 1.93265 A23 1.79036 0.00082 0.00000 0.00497 0.00497 1.79533 A24 1.93495 0.00007 0.00000 -0.00019 -0.00019 1.93476 A25 1.95619 -0.00023 0.00000 -0.00063 -0.00063 1.95556 A26 1.95645 -0.00025 0.00000 -0.00177 -0.00178 1.95467 A27 1.92255 -0.00135 0.00000 -0.00725 -0.00724 1.91531 A28 1.78179 0.00131 0.00000 0.00588 0.00588 1.78767 A29 1.90659 0.00078 0.00000 0.00450 0.00450 1.91108 A30 1.95577 0.00001 0.00000 0.00256 0.00257 1.95833 A31 1.92906 0.00005 0.00000 0.00169 0.00169 1.93075 A32 1.96253 -0.00073 0.00000 -0.00723 -0.00724 1.95530 D1 -2.38166 0.00093 0.00000 0.02754 0.02753 -2.35413 D2 0.65573 -0.00025 0.00000 0.00909 0.00909 0.66482 D3 1.13616 0.00129 0.00000 0.04815 0.04816 1.18432 D4 -2.10963 0.00010 0.00000 0.02971 0.02972 -2.07991 D5 0.08896 -0.00015 0.00000 -0.00688 -0.00687 0.08210 D6 -3.10984 -0.00048 0.00000 -0.00673 -0.00671 -3.11656 D7 -2.69651 0.00023 0.00000 0.01163 0.01161 -2.68490 D8 0.38787 -0.00011 0.00000 0.01178 0.01177 0.39963 D9 1.02620 -0.00040 0.00000 -0.00813 -0.00816 1.01803 D10 -2.22581 -0.00054 0.00000 -0.00492 -0.00496 -2.23078 D11 -2.54148 0.00001 0.00000 0.01800 0.01804 -2.52344 D12 0.48969 -0.00013 0.00000 0.02121 0.02124 0.51093 D13 -0.28993 -0.00024 0.00000 -0.03066 -0.03064 -0.32057 D14 2.88090 -0.00055 0.00000 -0.03840 -0.03838 2.84252 D15 2.46086 0.00015 0.00000 -0.00485 -0.00488 2.45599 D16 -0.65149 -0.00017 0.00000 -0.01259 -0.01261 -0.66411 D17 0.37912 -0.00170 0.00000 -0.03810 -0.03810 0.34102 D18 -2.65281 -0.00036 0.00000 -0.01869 -0.01869 -2.67150 D19 -2.64624 -0.00145 0.00000 -0.04103 -0.04104 -2.68728 D20 0.60501 -0.00011 0.00000 -0.02162 -0.02163 0.58338 D21 3.10591 0.00026 0.00000 0.01063 0.01063 3.11654 D22 -0.08625 -0.00004 0.00000 0.01063 0.01063 -0.07562 D23 -3.09715 -0.00031 0.00000 -0.02599 -0.02598 -3.12313 D24 0.07092 -0.00059 0.00000 -0.03293 -0.03294 0.03798 D25 -1.41488 0.00011 0.00000 -0.01126 -0.01127 -1.42615 D26 0.70823 -0.00004 0.00000 -0.01282 -0.01282 0.69542 D27 2.79896 0.00007 0.00000 -0.01237 -0.01237 2.78659 D28 1.02751 -0.00014 0.00000 -0.03724 -0.03724 0.99027 D29 3.10777 -0.00003 0.00000 -0.03437 -0.03439 3.07338 D30 -1.09448 0.00015 0.00000 -0.03763 -0.03762 -1.13210 Item Value Threshold Converged? Maximum Force 0.008109 0.000450 NO RMS Force 0.001153 0.000300 NO Maximum Displacement 0.173501 0.001800 NO RMS Displacement 0.048010 0.001200 NO Predicted change in Energy=-2.992086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.814609 0.475253 -0.599585 2 6 0 0.066853 1.413179 -0.418754 3 6 0 -0.822757 2.198549 0.365757 4 6 0 -2.076832 1.746070 -0.015996 5 1 0 -2.291716 0.202767 -1.547992 6 1 0 0.043619 1.395459 -1.513901 7 1 0 -3.023799 2.256176 -0.009512 8 1 0 -0.541177 2.890800 1.143904 9 6 0 -1.341533 -0.691406 0.181198 10 6 0 1.365106 0.990761 0.166881 11 8 0 -1.169867 -0.833936 1.368994 12 8 0 1.960816 1.434202 1.118742 13 8 0 -1.163410 -1.736095 -0.708500 14 8 0 1.868749 -0.047744 -0.590530 15 6 0 -0.666686 -2.983212 -0.154376 16 6 0 3.133209 -0.612450 -0.151523 17 1 0 0.420251 -2.901875 -0.058860 18 1 0 -1.129660 -3.187446 0.818007 19 1 0 -0.958804 -3.719241 -0.910233 20 1 0 3.045044 -0.955843 0.884304 21 1 0 3.276499 -1.441844 -0.851564 22 1 0 3.921230 0.141923 -0.241887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110049 0.000000 3 C 2.210295 1.422558 0.000000 4 C 1.422783 2.206449 1.386786 0.000000 5 H 1.096064 2.881514 3.131042 2.185171 0.000000 6 H 2.266223 1.095537 2.220063 2.619726 2.622492 7 H 2.232042 3.229590 2.233547 1.075637 2.668212 8 H 3.239791 2.234942 1.078894 2.239199 4.187626 9 C 1.481391 2.602455 2.941944 2.553594 2.166217 10 C 3.311164 1.485552 2.507000 3.528579 4.115103 11 O 2.450505 3.126506 3.212933 3.065488 3.292736 12 O 4.257472 2.439555 2.983202 4.205650 5.168359 13 O 2.307810 3.393439 4.092859 3.665975 2.395206 14 O 3.720314 2.326076 3.633803 4.372124 4.276560 15 C 3.671093 4.465001 5.210139 4.936980 3.838405 16 C 5.085741 3.684714 4.880467 5.720622 5.660788 17 H 4.085582 4.344434 5.266849 5.276425 4.383046 18 H 3.986739 4.911921 5.413655 5.092374 4.294400 19 H 4.292167 5.256925 6.055321 5.649715 4.191127 20 H 5.278844 4.022417 5.017864 5.860417 5.978248 21 H 5.445929 4.317442 5.615891 6.286424 5.847630 22 H 5.756640 4.062461 5.206184 6.212975 6.349040 6 7 8 9 10 6 H 0.000000 7 H 3.523219 0.000000 8 H 3.105151 2.810076 0.000000 9 C 3.024403 3.399210 3.794677 0.000000 10 C 2.176037 4.571091 2.863327 3.186814 0.000000 11 O 3.841072 3.858255 3.784121 1.208571 3.346741 12 O 3.256986 5.176387 2.895217 4.037661 1.207291 13 O 3.451409 4.459580 5.022622 1.383714 3.820396 14 O 2.503307 5.438994 4.177445 3.363893 1.380514 15 C 4.639569 5.747013 6.017085 2.412551 4.474801 16 C 3.928529 6.793962 5.239466 4.487790 2.407873 17 H 4.552590 6.202371 5.993836 2.836844 4.012022 18 H 5.274220 5.822849 6.115357 2.584691 4.909708 19 H 5.246849 6.386010 6.934446 3.241217 5.361422 20 H 4.504282 6.924364 5.265457 4.450431 2.669485 21 H 4.352067 7.353785 6.109693 4.791239 3.257026 22 H 4.269102 7.263434 5.421237 5.345101 2.724222 11 12 13 14 15 11 O 0.000000 12 O 3.874048 0.000000 13 O 2.264931 4.811485 0.000000 14 O 3.700137 2.264123 3.472526 0.000000 15 C 2.682021 5.295106 1.452270 3.903285 0.000000 16 C 4.569189 2.678966 4.475907 1.452749 4.478809 17 H 2.973822 4.749911 2.071004 3.244516 1.094154 18 H 2.417480 5.567864 2.106604 4.564226 1.096169 19 H 3.682989 6.260902 2.003854 4.645122 1.094710 20 H 4.244438 2.634924 4.566935 2.093668 4.355000 21 H 5.007055 3.726227 4.451948 1.998353 4.290757 22 H 5.428305 2.713765 5.440426 2.090503 5.551856 16 17 18 19 20 16 C 0.000000 17 H 3.551084 0.000000 18 H 5.073722 1.803516 0.000000 19 H 5.193493 1.815135 1.816263 0.000000 20 H 1.094819 3.400902 4.734195 5.185318 0.000000 21 H 1.094754 3.304273 5.024821 4.809133 1.817417 22 H 1.094632 4.642743 6.141625 6.258594 1.800305 21 22 21 H 0.000000 22 H 1.815407 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.665837 -0.899853 -0.639544 2 6 0 -0.407225 -1.291322 -0.601195 3 6 0 0.191892 -2.361920 0.118908 4 6 0 1.539808 -2.241912 -0.184234 5 1 0 2.247347 -0.683813 -1.543164 6 1 0 -0.323840 -1.179336 -1.687799 7 1 0 2.309312 -2.993108 -0.207997 8 1 0 -0.308009 -3.017840 0.814522 9 6 0 1.490802 0.274686 0.246085 10 6 0 -1.568514 -0.581355 -0.006032 11 8 0 1.303975 0.348545 1.437842 12 8 0 -2.310914 -0.928272 0.880559 13 8 0 1.651408 1.405541 -0.534965 14 8 0 -1.729029 0.621669 -0.663897 15 6 0 1.487324 2.684585 0.133027 16 6 0 -2.811382 1.471905 -0.199043 17 1 0 0.416232 2.899616 0.193829 18 1 0 1.937971 2.661277 1.132006 19 1 0 2.008186 3.377377 -0.535652 20 1 0 -2.685868 1.679809 0.868501 21 1 0 -2.685998 2.369645 -0.812907 22 1 0 -3.770103 0.977622 -0.385479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0957975 0.8842981 0.5757576 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2822991846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 -0.001536 0.000997 0.022747 Ang= -2.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150685518652 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9962 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 -0.001153817 -0.002573168 0.000258431 2 6 0.000315619 0.000076702 -0.000601302 3 6 0.000232288 -0.000245647 0.001129333 4 6 0.000576276 0.001690212 -0.000794994 5 1 -0.000007386 0.000082297 -0.000240967 6 1 0.000101284 0.000341967 0.000246639 7 1 -0.000092548 0.000022412 0.000016041 8 1 0.000108076 0.000022227 0.000096116 9 6 0.000951409 0.000329411 -0.000089512 10 6 -0.000668402 0.000369201 -0.000208689 11 8 -0.000092064 0.000047444 0.000161106 12 8 0.000046843 0.000194207 0.000088604 13 8 -0.000471129 -0.000093531 -0.000063055 14 8 0.000119523 0.000108913 0.000202602 15 6 -0.000088546 -0.000073776 0.000000873 16 6 0.000049674 -0.000228112 -0.000282715 17 1 0.000119274 0.000056581 -0.000060715 18 1 -0.000059024 -0.000000621 -0.000056193 19 1 0.000049832 -0.000010417 -0.000000354 20 1 0.000017132 -0.000099804 0.000174277 21 1 0.000182792 -0.000090292 0.000055006 22 1 -0.000237105 0.000073792 -0.000030533 ------------------------------------------------------------------- Cartesian Forces: Max 0.002573168 RMS 0.000497587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002016588 RMS 0.000452696 Search for a saddle point. Step number 20 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18638 -0.00076 0.00119 0.00303 0.00742 Eigenvalues --- 0.01300 0.01464 0.01693 0.01956 0.02443 Eigenvalues --- 0.03473 0.04983 0.05268 0.05368 0.06008 Eigenvalues --- 0.06028 0.06046 0.06126 0.06308 0.08378 Eigenvalues --- 0.08784 0.09304 0.09675 0.11234 0.11386 Eigenvalues --- 0.12237 0.12820 0.13842 0.14314 0.14360 Eigenvalues --- 0.14455 0.14973 0.14976 0.16410 0.17533 Eigenvalues --- 0.18331 0.21673 0.21940 0.25655 0.25847 Eigenvalues --- 0.25924 0.26268 0.26322 0.26785 0.26939 Eigenvalues --- 0.27549 0.27598 0.27716 0.30967 0.35808 Eigenvalues --- 0.36502 0.42422 0.43771 0.49872 0.50539 Eigenvalues --- 0.52454 0.58090 0.70658 0.90481 0.91004 Eigenvectors required to have negative eigenvalues: D3 D4 A7 A10 D10 1 0.32318 0.31368 -0.29836 -0.29736 0.29320 D9 R1 R4 A12 A9 1 0.28754 0.26976 0.24045 0.20391 0.19711 RFO step: Lambda0=4.313978451D-06 Lambda=-7.57975556D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09192850 RMS(Int)= 0.04286426 Iteration 2 RMS(Cart)= 0.07581644 RMS(Int)= 0.00797403 Iteration 3 RMS(Cart)= 0.01032718 RMS(Int)= 0.00010348 Iteration 4 RMS(Cart)= 0.00015189 RMS(Int)= 0.00002226 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68867 0.00190 0.00000 0.00079 0.00079 2.68946 R2 2.07126 0.00019 0.00000 0.00022 0.00022 2.07148 R3 2.79942 -0.00013 0.00000 -0.00037 -0.00037 2.79906 R4 2.68824 -0.00026 0.00000 0.00251 0.00251 2.69076 R5 2.07027 -0.00025 0.00000 -0.00098 -0.00098 2.06928 R6 2.80729 -0.00052 0.00000 0.00011 0.00011 2.80740 R7 2.62065 0.00065 0.00000 -0.00091 -0.00091 2.61973 R8 2.03881 0.00011 0.00000 -0.00080 -0.00080 2.03802 R9 2.03266 0.00009 0.00000 -0.00093 -0.00093 2.03173 R10 2.28387 0.00014 0.00000 -0.00031 -0.00031 2.28356 R11 2.61484 0.00015 0.00000 0.00098 0.00098 2.61582 R12 2.28145 0.00016 0.00000 0.00009 0.00009 2.28154 R13 2.60879 0.00016 0.00000 0.00037 0.00037 2.60916 R14 2.74439 -0.00001 0.00000 0.00001 0.00001 2.74441 R15 2.74530 0.00012 0.00000 -0.00016 -0.00016 2.74514 R16 2.06765 0.00012 0.00000 0.00040 0.00040 2.06805 R17 2.07146 -0.00002 0.00000 -0.00097 -0.00097 2.07049 R18 2.06870 -0.00001 0.00000 0.00007 0.00007 2.06877 R19 2.06891 0.00019 0.00000 -0.00208 -0.00208 2.06683 R20 2.06879 0.00006 0.00000 0.00094 0.00094 2.06973 R21 2.06856 -0.00012 0.00000 0.00183 0.00183 2.07038 A1 2.09064 -0.00035 0.00000 -0.00419 -0.00419 2.08645 A2 2.14849 0.00039 0.00000 0.00635 0.00635 2.15484 A3 1.98153 0.00004 0.00000 -0.00229 -0.00229 1.97924 A4 2.14951 0.00026 0.00000 -0.00325 -0.00328 2.14623 A5 2.07841 -0.00079 0.00000 -0.00173 -0.00177 2.07665 A6 1.99107 0.00041 0.00000 -0.00013 -0.00016 1.99091 A7 1.80654 0.00092 0.00000 -0.00437 -0.00439 1.80216 A8 2.20034 -0.00048 0.00000 -0.00297 -0.00298 2.19736 A9 2.27039 -0.00039 0.00000 0.00642 0.00640 2.27679 A10 1.81077 0.00202 0.00000 -0.00465 -0.00465 1.80612 A11 2.19977 -0.00096 0.00000 -0.00366 -0.00367 2.19610 A12 2.26495 -0.00096 0.00000 0.00751 0.00750 2.27245 A13 2.28662 0.00011 0.00000 0.00290 0.00290 2.28951 A14 1.87214 -0.00045 0.00000 -0.00180 -0.00180 1.87034 A15 2.12305 0.00032 0.00000 -0.00124 -0.00124 2.12181 A16 2.26216 -0.00026 0.00000 -0.00104 -0.00105 2.26111 A17 1.89278 0.00027 0.00000 0.00101 0.00100 1.89377 A18 2.12805 -0.00001 0.00000 -0.00017 -0.00019 2.12786 A19 2.03424 0.00026 0.00000 -0.00188 -0.00188 2.03236 A20 2.03103 0.00022 0.00000 0.00205 0.00205 2.03308 A21 1.88520 -0.00010 0.00000 0.00913 0.00913 1.89433 A22 1.93265 -0.00002 0.00000 -0.00697 -0.00697 1.92568 A23 1.79533 0.00004 0.00000 -0.00251 -0.00252 1.79281 A24 1.93476 0.00010 0.00000 -0.00187 -0.00186 1.93290 A25 1.95556 -0.00003 0.00000 0.00163 0.00162 1.95719 A26 1.95467 0.00000 0.00000 0.00074 0.00072 1.95540 A27 1.91531 0.00008 0.00000 -0.02291 -0.02290 1.89241 A28 1.78767 0.00038 0.00000 0.01380 0.01376 1.80144 A29 1.91108 -0.00042 0.00000 0.00926 0.00922 1.92030 A30 1.95833 -0.00009 0.00000 -0.00235 -0.00232 1.95601 A31 1.93075 0.00005 0.00000 0.00147 0.00147 1.93222 A32 1.95530 0.00001 0.00000 0.00100 0.00091 1.95621 D1 -2.35413 -0.00049 0.00000 -0.00369 -0.00371 -2.35784 D2 0.66482 0.00025 0.00000 -0.00940 -0.00938 0.65544 D3 1.18432 -0.00076 0.00000 -0.00271 -0.00273 1.18159 D4 -2.07991 -0.00002 0.00000 -0.00842 -0.00840 -2.08832 D5 0.08210 0.00007 0.00000 -0.02528 -0.02528 0.05681 D6 -3.11656 -0.00030 0.00000 -0.02827 -0.02827 3.13836 D7 -2.68490 -0.00010 0.00000 -0.02381 -0.02381 -2.70871 D8 0.39963 -0.00046 0.00000 -0.02680 -0.02680 0.37283 D9 1.01803 -0.00005 0.00000 0.01558 0.01555 1.03358 D10 -2.23078 0.00034 0.00000 0.00765 0.00766 -2.22312 D11 -2.52344 -0.00032 0.00000 0.00033 0.00032 -2.52313 D12 0.51093 0.00008 0.00000 -0.00760 -0.00757 0.50336 D13 -0.32057 0.00004 0.00000 0.00612 0.00613 -0.31444 D14 2.84252 -0.00001 0.00000 0.01666 0.01666 2.85919 D15 2.45599 -0.00020 0.00000 -0.00846 -0.00846 2.44753 D16 -0.66411 -0.00025 0.00000 0.00208 0.00208 -0.66203 D17 0.34102 0.00102 0.00000 0.00435 0.00432 0.34534 D18 -2.67150 0.00024 0.00000 0.01151 0.01151 -2.65999 D19 -2.68728 0.00061 0.00000 0.01359 0.01359 -2.67368 D20 0.58338 -0.00018 0.00000 0.02076 0.02079 0.60417 D21 3.11654 0.00011 0.00000 0.00413 0.00413 3.12067 D22 -0.07562 -0.00022 0.00000 0.00165 0.00165 -0.07396 D23 -3.12313 0.00004 0.00000 0.02704 0.02704 -3.09609 D24 0.03798 0.00000 0.00000 0.03662 0.03662 0.07460 D25 -1.42615 0.00001 0.00000 0.13021 0.13022 -1.29593 D26 0.69542 0.00005 0.00000 0.12951 0.12949 0.82490 D27 2.78659 0.00006 0.00000 0.12560 0.12561 2.91220 D28 0.99027 -0.00006 0.00000 0.41240 0.41242 1.40269 D29 3.07338 0.00008 0.00000 0.40666 0.40656 -2.80325 D30 -1.13210 0.00011 0.00000 0.41924 0.41933 -0.71278 Item Value Threshold Converged? Maximum Force 0.002017 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.757643 0.001800 NO RMS Displacement 0.166675 0.001200 NO Predicted change in Energy=-2.749656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.806947 0.471076 -0.584568 2 6 0 0.064587 1.411955 -0.446267 3 6 0 -0.814000 2.211379 0.338882 4 6 0 -2.070837 1.752053 -0.023357 5 1 0 -2.294099 0.181229 -1.522802 6 1 0 0.033545 1.391281 -1.540648 7 1 0 -3.019991 2.257057 -0.026412 8 1 0 -0.518312 2.908461 1.106831 9 6 0 -1.320419 -0.682736 0.206604 10 6 0 1.368947 0.996491 0.130863 11 8 0 -1.112535 -0.804501 1.390754 12 8 0 1.972593 1.450779 1.072620 13 8 0 -1.183470 -1.748081 -0.666546 14 8 0 1.873834 -0.040241 -0.628499 15 6 0 -0.686590 -2.989322 -0.099499 16 6 0 3.126556 -0.622306 -0.178912 17 1 0 0.385729 -2.880532 0.090064 18 1 0 -1.222345 -3.226249 0.826403 19 1 0 -0.893881 -3.716152 -0.891471 20 1 0 2.910866 -1.321298 0.634177 21 1 0 3.500225 -1.133310 -1.072682 22 1 0 3.807070 0.167014 0.159040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.099291 0.000000 3 C 2.206209 1.423887 0.000000 4 C 1.423200 2.203306 1.386304 0.000000 5 H 1.096180 2.870020 3.126990 2.183041 0.000000 6 H 2.268982 1.095016 2.218902 2.619304 2.623447 7 H 2.229965 3.225694 2.236498 1.075143 2.659918 8 H 3.234541 2.234148 1.078471 2.241638 4.184039 9 C 1.481197 2.594651 2.941064 2.558165 2.164563 10 C 3.297606 1.485612 2.506886 3.525162 4.100874 11 O 2.451775 3.110135 3.207973 3.074739 3.294930 12 O 4.241581 2.439059 2.980265 4.200150 5.152924 13 O 2.306534 3.404702 4.101794 3.667704 2.385143 14 O 3.716386 2.327113 3.637316 4.374808 4.268547 15 C 3.669447 4.478365 5.220699 4.939896 3.829134 16 C 5.069467 3.685831 4.881174 5.716177 5.642270 17 H 4.061556 4.337768 5.237253 5.244848 4.376894 18 H 4.000351 4.978837 5.474689 5.121086 4.275316 19 H 4.296598 5.235871 6.054401 5.660398 4.189125 20 H 5.191888 4.091373 5.142142 5.890263 5.831107 21 H 5.565823 4.321386 5.638439 6.361064 5.958591 22 H 5.671207 3.990294 5.056289 6.090600 6.328748 6 7 8 9 10 6 H 0.000000 7 H 3.516613 0.000000 8 H 3.100892 2.822581 0.000000 9 C 3.031115 3.403708 3.788203 0.000000 10 C 2.175570 4.569085 2.858301 3.171471 0.000000 11 O 3.837717 3.875550 3.770915 1.208409 3.314913 12 O 3.254630 5.175312 2.886280 4.018183 1.207341 13 O 3.478617 4.452383 5.026996 1.384235 3.831889 14 O 2.503584 5.439634 4.174755 3.363547 1.380709 15 C 4.667460 5.742351 6.022241 2.411591 4.490546 16 C 3.933900 6.789259 5.234932 4.464063 2.409493 17 H 4.586027 6.165008 5.946726 2.784749 3.999962 18 H 5.338705 5.833136 6.181340 2.619776 5.003009 19 H 5.231388 6.399054 6.929629 3.254122 5.326778 20 H 4.512972 6.958166 5.465668 4.300506 2.828955 21 H 4.313979 7.423105 6.102035 5.007813 3.244522 22 H 4.315930 7.142229 5.207953 5.197641 2.575514 11 12 13 14 15 11 O 0.000000 12 O 3.834777 0.000000 13 O 2.264477 4.818521 0.000000 14 O 3.685088 2.264222 3.502182 0.000000 15 C 2.678754 5.306563 1.452278 3.941154 0.000000 16 C 4.524040 2.682470 4.481237 1.452666 4.488781 17 H 2.871671 4.716335 2.077809 3.286038 1.094367 18 H 2.489058 5.669466 2.101283 4.674795 1.095656 19 H 3.705950 6.226677 2.001938 4.608875 1.094747 20 H 4.126408 2.959223 4.317130 2.076268 4.032651 21 H 5.239674 3.689647 4.741296 2.009289 4.682017 22 H 5.163668 2.418261 5.408759 2.097754 5.497479 16 17 18 19 20 16 C 0.000000 17 H 3.561469 0.000000 18 H 5.167602 1.802114 0.000000 19 H 5.122845 1.816336 1.816310 0.000000 20 H 1.093721 3.017215 4.555131 4.747529 0.000000 21 H 1.095252 3.755642 5.503597 5.100204 1.815502 22 H 1.095598 4.582343 6.103656 6.187204 1.801112 21 22 21 H 0.000000 22 H 1.817177 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.640533 -0.928695 -0.632905 2 6 0 -0.427568 -1.287813 -0.601054 3 6 0 0.150149 -2.368588 0.123945 4 6 0 1.499030 -2.270683 -0.180641 5 1 0 2.226119 -0.721598 -1.536127 6 1 0 -0.350396 -1.191332 -1.689078 7 1 0 2.259706 -3.029731 -0.214553 8 1 0 -0.364363 -3.006469 0.825005 9 6 0 1.480945 0.251224 0.248156 10 6 0 -1.575631 -0.555073 -0.007686 11 8 0 1.272727 0.335238 1.435523 12 8 0 -2.320543 -0.885013 0.883335 13 8 0 1.692926 1.375024 -0.531743 14 8 0 -1.728046 0.640328 -0.681587 15 6 0 1.557362 2.658873 0.133438 16 6 0 -2.773458 1.526703 -0.200243 17 1 0 0.493370 2.854486 0.298649 18 1 0 2.103364 2.655028 1.083348 19 1 0 1.996926 3.352883 -0.590167 20 1 0 -2.394800 2.065778 0.672821 21 1 0 -2.948215 2.193242 -1.051573 22 1 0 -3.666400 0.947411 0.059393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0945400 0.8860247 0.5764286 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4017883862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.002816 -0.000873 0.008983 Ang= 1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150659199801 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9962 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 0.000660193 -0.002689617 -0.001024177 2 6 -0.000226572 -0.000640281 -0.001081119 3 6 -0.000470013 0.000117726 0.001420872 4 6 0.000868325 0.002110740 0.000059608 5 1 0.000119896 -0.000007449 -0.000580877 6 1 0.000206750 0.000372395 -0.000145144 7 1 -0.000100291 0.000245411 0.000735078 8 1 -0.000243017 0.000545135 -0.000085038 9 6 -0.000236419 -0.000308273 0.000528645 10 6 -0.000423207 0.000087212 -0.000285758 11 8 0.000104798 0.000041036 0.000166990 12 8 -0.000126205 0.000299499 0.000290150 13 8 -0.000152283 -0.000046190 -0.000163964 14 8 -0.000739187 -0.000818294 -0.000049922 15 6 -0.000093089 0.000137924 0.000314981 16 6 0.000411927 0.000431671 -0.000281257 17 1 0.000041178 -0.000063920 -0.000205934 18 1 -0.000048719 -0.000018451 -0.000021755 19 1 0.000091056 0.000098186 -0.000056551 20 1 -0.000289466 -0.000074545 0.000092476 21 1 -0.000493206 0.000369101 0.000182473 22 1 0.001137553 -0.000189014 0.000190225 ------------------------------------------------------------------- Cartesian Forces: Max 0.002689617 RMS 0.000603710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003072649 RMS 0.000535774 Search for a saddle point. Step number 21 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.18590 0.00026 0.00088 0.00301 0.00722 Eigenvalues --- 0.01261 0.01463 0.01692 0.01956 0.02441 Eigenvalues --- 0.03475 0.04981 0.05256 0.05369 0.06007 Eigenvalues --- 0.06027 0.06047 0.06126 0.06304 0.08371 Eigenvalues --- 0.08780 0.09290 0.09675 0.11233 0.11385 Eigenvalues --- 0.12237 0.12820 0.13847 0.14312 0.14417 Eigenvalues --- 0.14475 0.14973 0.14976 0.16413 0.17536 Eigenvalues --- 0.18332 0.21677 0.21945 0.25654 0.25847 Eigenvalues --- 0.25928 0.26268 0.26349 0.26785 0.26938 Eigenvalues --- 0.27549 0.27599 0.27716 0.30970 0.35808 Eigenvalues --- 0.36502 0.42426 0.43770 0.49878 0.50539 Eigenvalues --- 0.52453 0.58093 0.70667 0.90482 0.91003 Eigenvectors required to have negative eigenvalues: D3 D4 A7 A10 D10 1 -0.32129 -0.31203 0.29900 0.29820 -0.29408 D9 R1 R4 A12 A9 1 -0.28871 -0.26980 -0.24088 -0.20518 -0.19800 RFO step: Lambda0=1.757770350D-05 Lambda=-2.05671437D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08297703 RMS(Int)= 0.00752628 Iteration 2 RMS(Cart)= 0.00881789 RMS(Int)= 0.00006074 Iteration 3 RMS(Cart)= 0.00009335 RMS(Int)= 0.00002141 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68946 0.00307 0.00000 0.00440 0.00440 2.69386 R2 2.07148 0.00045 0.00000 0.00013 0.00013 2.07161 R3 2.79906 0.00033 0.00000 -0.00016 -0.00016 2.79889 R4 2.69076 0.00036 0.00000 -0.00099 -0.00099 2.68977 R5 2.06928 0.00013 0.00000 -0.00036 -0.00036 2.06892 R6 2.80740 -0.00043 0.00000 -0.00059 -0.00059 2.80681 R7 2.61973 -0.00091 0.00000 0.00026 0.00026 2.62000 R8 2.03802 0.00023 0.00000 0.00100 0.00100 2.03901 R9 2.03173 0.00020 0.00000 0.00133 0.00133 2.03306 R10 2.28356 0.00018 0.00000 0.00037 0.00037 2.28393 R11 2.61582 -0.00001 0.00000 -0.00040 -0.00040 2.61542 R12 2.28154 0.00028 0.00000 0.00035 0.00035 2.28189 R13 2.60916 0.00015 0.00000 -0.00124 -0.00124 2.60792 R14 2.74441 -0.00012 0.00000 -0.00024 -0.00024 2.74417 R15 2.74514 0.00050 0.00000 0.00021 0.00021 2.74535 R16 2.06805 0.00000 0.00000 0.00037 0.00037 2.06842 R17 2.07049 0.00001 0.00000 -0.00078 -0.00078 2.06971 R18 2.06877 -0.00004 0.00000 0.00012 0.00012 2.06890 R19 2.06683 0.00017 0.00000 0.00191 0.00191 2.06874 R20 2.06973 -0.00049 0.00000 -0.00120 -0.00120 2.06853 R21 2.07038 0.00063 0.00000 0.00024 0.00024 2.07062 A1 2.08645 0.00019 0.00000 0.00392 0.00391 2.09036 A2 2.15484 -0.00041 0.00000 -0.00773 -0.00773 2.14711 A3 1.97924 0.00017 0.00000 0.00566 0.00566 1.98490 A4 2.14623 0.00024 0.00000 0.00350 0.00349 2.14973 A5 2.07665 -0.00053 0.00000 -0.00230 -0.00231 2.07434 A6 1.99091 0.00024 0.00000 0.00203 0.00201 1.99292 A7 1.80216 -0.00115 0.00000 0.00077 0.00074 1.80290 A8 2.19736 0.00093 0.00000 0.00629 0.00627 2.20363 A9 2.27679 0.00026 0.00000 -0.00550 -0.00554 2.27125 A10 1.80612 0.00062 0.00000 0.00756 0.00752 1.81364 A11 2.19610 0.00022 0.00000 0.00418 0.00414 2.20024 A12 2.27245 -0.00080 0.00000 -0.00959 -0.00965 2.26281 A13 2.28951 0.00015 0.00000 -0.00032 -0.00032 2.28919 A14 1.87034 -0.00037 0.00000 -0.00057 -0.00058 1.86977 A15 2.12181 0.00022 0.00000 0.00104 0.00103 2.12284 A16 2.26111 -0.00029 0.00000 -0.00223 -0.00224 2.25886 A17 1.89377 -0.00019 0.00000 0.00033 0.00032 1.89409 A18 2.12786 0.00049 0.00000 0.00211 0.00211 2.12997 A19 2.03236 0.00003 0.00000 -0.00071 -0.00071 2.03165 A20 2.03308 0.00097 0.00000 0.00297 0.00297 2.03605 A21 1.89433 0.00000 0.00000 0.00433 0.00433 1.89866 A22 1.92568 0.00007 0.00000 -0.00351 -0.00351 1.92217 A23 1.79281 -0.00017 0.00000 -0.00130 -0.00130 1.79151 A24 1.93290 0.00015 0.00000 0.00179 0.00179 1.93469 A25 1.95719 -0.00014 0.00000 -0.00260 -0.00260 1.95459 A26 1.95540 0.00007 0.00000 0.00110 0.00109 1.95649 A27 1.89241 -0.00056 0.00000 0.00432 0.00432 1.89672 A28 1.80144 -0.00094 0.00000 -0.00995 -0.00995 1.79149 A29 1.92030 0.00180 0.00000 0.00597 0.00597 1.92627 A30 1.95601 0.00013 0.00000 0.00162 0.00162 1.95764 A31 1.93222 -0.00014 0.00000 -0.00021 -0.00023 1.93199 A32 1.95621 -0.00029 0.00000 -0.00186 -0.00186 1.95435 D1 -2.35784 0.00014 0.00000 0.00034 0.00029 -2.35755 D2 0.65544 0.00038 0.00000 0.01565 0.01570 0.67114 D3 1.18159 0.00026 0.00000 -0.00663 -0.00668 1.17492 D4 -2.08832 0.00050 0.00000 0.00868 0.00874 -2.07958 D5 0.05681 -0.00015 0.00000 -0.00423 -0.00423 0.05259 D6 3.13836 -0.00017 0.00000 -0.00149 -0.00149 3.13687 D7 -2.70871 -0.00006 0.00000 -0.01068 -0.01068 -2.71939 D8 0.37283 -0.00008 0.00000 -0.00794 -0.00794 0.36489 D9 1.03358 0.00008 0.00000 -0.01759 -0.01762 1.01596 D10 -2.22312 0.00034 0.00000 -0.00509 -0.00506 -2.22817 D11 -2.52313 -0.00002 0.00000 -0.00794 -0.00797 -2.53109 D12 0.50336 0.00025 0.00000 0.00456 0.00460 0.50796 D13 -0.31444 -0.00008 0.00000 -0.06183 -0.06183 -0.37627 D14 2.85919 -0.00027 0.00000 -0.06943 -0.06942 2.78976 D15 2.44753 -0.00014 0.00000 -0.05255 -0.05255 2.39498 D16 -0.66203 -0.00033 0.00000 -0.06015 -0.06015 -0.72218 D17 0.34534 0.00047 0.00000 0.00726 0.00719 0.35253 D18 -2.65999 0.00010 0.00000 -0.01053 -0.01052 -2.67051 D19 -2.67368 0.00013 0.00000 -0.00719 -0.00721 -2.68089 D20 0.60417 -0.00024 0.00000 -0.02499 -0.02491 0.57926 D21 3.12067 -0.00006 0.00000 0.00279 0.00279 3.12346 D22 -0.07396 -0.00008 0.00000 0.00516 0.00516 -0.06880 D23 -3.09609 -0.00015 0.00000 -0.01979 -0.01978 -3.11588 D24 0.07460 -0.00031 0.00000 -0.02661 -0.02661 0.04798 D25 -1.29593 -0.00019 0.00000 0.06799 0.06799 -1.22794 D26 0.82490 0.00004 0.00000 0.07079 0.07079 0.89569 D27 2.91220 0.00006 0.00000 0.06970 0.06971 2.98191 D28 1.40269 0.00027 0.00000 -0.14064 -0.14063 1.26206 D29 -2.80325 -0.00032 0.00000 -0.14192 -0.14191 -2.94516 D30 -0.71278 -0.00031 0.00000 -0.14675 -0.14677 -0.85954 Item Value Threshold Converged? Maximum Force 0.003073 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.363130 0.001800 NO RMS Displacement 0.086476 0.001200 NO Predicted change in Energy=-1.037559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809083 0.467060 -0.589947 2 6 0 0.068457 1.425312 -0.441255 3 6 0 -0.814836 2.204038 0.358337 4 6 0 -2.069272 1.743618 -0.011296 5 1 0 -2.296308 0.186539 -1.531055 6 1 0 0.029581 1.409674 -1.535278 7 1 0 -3.018941 2.248817 0.007437 8 1 0 -0.529417 2.898775 1.133007 9 6 0 -1.316420 -0.689097 0.193810 10 6 0 1.379078 1.018480 0.126964 11 8 0 -1.098287 -0.813788 1.376008 12 8 0 2.004919 1.506296 1.037169 13 8 0 -1.184729 -1.750595 -0.684482 14 8 0 1.852148 -0.060983 -0.591024 15 6 0 -0.686530 -2.994279 -0.124314 16 6 0 3.118813 -0.626370 -0.159219 17 1 0 0.371300 -2.868762 0.127285 18 1 0 -1.268274 -3.268119 0.762331 19 1 0 -0.831092 -3.702436 -0.946646 20 1 0 2.960602 -1.162697 0.781929 21 1 0 3.372473 -1.302215 -0.982066 22 1 0 3.866343 0.164777 -0.033120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113177 0.000000 3 C 2.214692 1.423365 0.000000 4 C 1.425530 2.203650 1.386443 0.000000 5 H 1.096250 2.883460 3.136058 2.187626 0.000000 6 H 2.272193 1.094825 2.220322 2.615192 2.627896 7 H 2.235013 3.226687 2.232311 1.075847 2.672479 8 H 3.243356 2.237599 1.078998 2.239413 4.192297 9 C 1.481111 2.606131 2.940899 2.554791 2.168428 10 C 3.313970 1.485298 2.504464 3.526480 4.116991 11 O 2.451689 3.110837 3.197385 3.067205 3.299533 12 O 4.274825 2.437659 2.983065 4.213625 5.180549 13 O 2.305807 3.422868 4.106509 3.666759 2.388468 14 O 3.699114 2.326597 3.625522 4.355480 4.260823 15 C 3.668488 4.494802 5.222252 4.936843 3.832481 16 C 5.066091 3.686952 4.873671 5.705695 5.645024 17 H 4.049222 4.342122 5.214749 5.220120 4.381905 18 H 4.009076 5.026308 5.505754 5.133966 4.272135 19 H 4.297487 5.230527 6.048940 5.662815 4.196727 20 H 5.223796 4.069210 5.076245 5.863063 5.899613 21 H 5.489318 4.318379 5.623526 6.311267 5.886668 22 H 5.710683 4.022370 5.121061 6.142048 6.342125 6 7 8 9 10 6 H 0.000000 7 H 3.518183 0.000000 8 H 3.106388 2.808395 0.000000 9 C 3.034189 3.400684 3.791344 0.000000 10 C 2.176515 4.568433 2.861815 3.191551 0.000000 11 O 3.832943 3.865417 3.763747 1.208603 3.324854 12 O 3.244808 5.181781 2.893276 4.069680 1.207525 13 O 3.490802 4.454029 5.034813 1.384022 3.859965 14 O 2.525113 5.424098 4.171846 3.324201 1.380051 15 C 4.679577 5.739996 6.027739 2.410774 4.520189 16 C 3.947451 6.779860 5.235082 4.449703 2.411247 17 H 4.602814 6.139846 5.923450 2.757492 4.015752 18 H 5.370771 5.837061 6.222049 2.641380 5.078100 19 H 5.217366 6.412049 6.927623 3.258281 5.322080 20 H 4.536234 6.927712 5.366474 4.343167 2.772676 21 H 4.339966 7.378286 6.111186 4.872814 3.254104 22 H 4.304299 7.193886 5.306346 5.257531 2.634564 11 12 13 14 15 11 O 0.000000 12 O 3.889407 0.000000 13 O 2.265104 4.872913 0.000000 14 O 3.625051 2.265108 3.476514 0.000000 15 C 2.678629 5.371045 1.452151 3.907292 0.000000 16 C 4.491768 2.687075 4.478869 1.452776 4.482059 17 H 2.818140 4.757912 2.080983 3.254612 1.094560 18 H 2.535594 5.795202 2.098363 4.674861 1.095242 19 H 3.716235 6.253748 2.000868 4.537226 1.094812 20 H 4.116946 2.846401 4.436187 2.080251 4.180615 21 H 5.078067 3.719576 4.588866 2.001239 4.480438 22 H 5.252693 2.531816 5.441163 2.102191 5.542257 16 17 18 19 20 16 C 0.000000 17 H 3.557982 0.000000 18 H 5.203329 1.803046 0.000000 19 H 5.067936 1.814962 1.816690 0.000000 20 H 1.094732 3.169179 4.724043 4.880081 0.000000 21 H 1.094617 3.562550 5.333313 4.840689 1.816805 22 H 1.095726 4.630703 6.227505 6.152704 1.801905 21 22 21 H 0.000000 22 H 1.815619 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.612829 -0.986221 -0.629256 2 6 0 -0.479930 -1.278163 -0.603849 3 6 0 0.060078 -2.367374 0.136408 4 6 0 1.412234 -2.319459 -0.166251 5 1 0 2.209351 -0.807308 -1.531429 6 1 0 -0.385993 -1.187582 -1.690869 7 1 0 2.141751 -3.110116 -0.176937 8 1 0 -0.473904 -2.988994 0.838327 9 6 0 1.489688 0.200208 0.248760 10 6 0 -1.610231 -0.508201 -0.024466 11 8 0 1.268423 0.293711 1.433252 12 8 0 -2.404031 -0.833655 0.825287 13 8 0 1.755295 1.313042 -0.530066 14 8 0 -1.668474 0.721448 -0.648255 15 6 0 1.666280 2.601733 0.133331 16 6 0 -2.698821 1.637011 -0.189247 17 1 0 0.615048 2.813235 0.352969 18 1 0 2.262702 2.594846 1.051910 19 1 0 2.074029 3.286431 -0.617365 20 1 0 -2.418554 2.012597 0.800107 21 1 0 -2.677373 2.423099 -0.950687 22 1 0 -3.669522 1.130215 -0.150336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0970435 0.8856884 0.5737075 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2691831788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 -0.001800 0.003132 0.019326 Ang= -2.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150750211056 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9962 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 -0.000850312 0.000758987 0.000887771 2 6 0.000121192 0.000646834 0.000377935 3 6 0.000572786 -0.000641818 -0.000346711 4 6 -0.000181095 -0.000794707 -0.000694525 5 1 0.000021239 0.000072228 0.000147466 6 1 -0.000012032 0.000068507 0.000175988 7 1 -0.000029517 -0.000189760 -0.000243926 8 1 0.000231320 -0.000156058 -0.000056070 9 6 0.000544555 0.000211470 -0.000274780 10 6 -0.000046505 -0.000076577 0.000298464 11 8 -0.000106619 -0.000065596 -0.000034492 12 8 0.000112363 0.000042047 -0.000178567 13 8 -0.000266785 -0.000137199 -0.000090723 14 8 0.000123473 0.000196129 -0.000330586 15 6 0.000036048 0.000035773 0.000117331 16 6 -0.000058759 0.000013441 0.000354030 17 1 -0.000007834 -0.000005258 -0.000022517 18 1 0.000047463 0.000001100 0.000003921 19 1 -0.000044474 0.000080362 -0.000025769 20 1 0.000164423 0.000022075 -0.000005775 21 1 -0.000025416 -0.000056955 -0.000041362 22 1 -0.000345514 -0.000025026 -0.000017105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887771 RMS 0.000303007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001254259 RMS 0.000321030 Search for a saddle point. Step number 22 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.18620 0.00026 0.00067 0.00307 0.00708 Eigenvalues --- 0.01273 0.01484 0.01685 0.01954 0.02445 Eigenvalues --- 0.03477 0.04980 0.05263 0.05369 0.06008 Eigenvalues --- 0.06026 0.06047 0.06125 0.06305 0.08381 Eigenvalues --- 0.08791 0.09299 0.09687 0.11232 0.11384 Eigenvalues --- 0.12240 0.12820 0.13848 0.14322 0.14426 Eigenvalues --- 0.14477 0.14976 0.14979 0.16420 0.17536 Eigenvalues --- 0.18333 0.21677 0.21951 0.25656 0.25847 Eigenvalues --- 0.25928 0.26268 0.26355 0.26786 0.26939 Eigenvalues --- 0.27549 0.27600 0.27716 0.31009 0.35808 Eigenvalues --- 0.36503 0.42427 0.43770 0.49882 0.50540 Eigenvalues --- 0.52453 0.58094 0.70669 0.90483 0.91003 Eigenvectors required to have negative eigenvalues: D3 D4 A7 A10 D10 1 -0.32163 -0.30945 0.29917 0.29830 -0.29397 D9 R1 R4 A12 A9 1 -0.29108 -0.26963 -0.24090 -0.20588 -0.19849 RFO step: Lambda0=1.423199573D-05 Lambda=-5.45759544D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05629351 RMS(Int)= 0.00363944 Iteration 2 RMS(Cart)= 0.00386549 RMS(Int)= 0.00001070 Iteration 3 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000493 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69386 -0.00125 0.00000 -0.00185 -0.00185 2.69201 R2 2.07161 -0.00015 0.00000 -0.00009 -0.00009 2.07152 R3 2.79889 -0.00020 0.00000 -0.00015 -0.00015 2.79874 R4 2.68977 -0.00079 0.00000 -0.00061 -0.00061 2.68916 R5 2.06892 -0.00018 0.00000 -0.00052 -0.00052 2.06840 R6 2.80681 -0.00007 0.00000 0.00037 0.00037 2.80718 R7 2.62000 0.00083 0.00000 0.00052 0.00052 2.62052 R8 2.03901 -0.00008 0.00000 -0.00017 -0.00017 2.03884 R9 2.03306 -0.00007 0.00000 -0.00058 -0.00058 2.03247 R10 2.28393 -0.00005 0.00000 0.00009 0.00009 2.28402 R11 2.61542 0.00001 0.00000 0.00039 0.00039 2.61581 R12 2.28189 -0.00006 0.00000 -0.00006 -0.00006 2.28184 R13 2.60792 -0.00014 0.00000 -0.00002 -0.00002 2.60789 R14 2.74417 -0.00006 0.00000 0.00005 0.00005 2.74422 R15 2.74535 -0.00013 0.00000 0.00001 0.00001 2.74536 R16 2.06842 -0.00001 0.00000 -0.00024 -0.00024 2.06817 R17 2.06971 -0.00002 0.00000 -0.00004 -0.00004 2.06967 R18 2.06890 -0.00003 0.00000 -0.00001 -0.00001 2.06889 R19 2.06874 -0.00004 0.00000 0.00052 0.00052 2.06926 R20 2.06853 0.00006 0.00000 0.00030 0.00030 2.06882 R21 2.07062 -0.00026 0.00000 -0.00168 -0.00168 2.06894 A1 2.09036 -0.00036 0.00000 -0.00065 -0.00065 2.08971 A2 2.14711 0.00056 0.00000 0.00205 0.00205 2.14916 A3 1.98490 -0.00015 0.00000 -0.00199 -0.00199 1.98291 A4 2.14973 0.00012 0.00000 -0.00063 -0.00064 2.14909 A5 2.07434 -0.00031 0.00000 -0.00027 -0.00027 2.07406 A6 1.99292 0.00016 0.00000 -0.00129 -0.00129 1.99163 A7 1.80290 0.00123 0.00000 0.00160 0.00160 1.80450 A8 2.20363 -0.00088 0.00000 -0.00342 -0.00342 2.20020 A9 2.27125 -0.00035 0.00000 0.00166 0.00166 2.27291 A10 1.81364 0.00079 0.00000 -0.00273 -0.00273 1.81091 A11 2.20024 -0.00067 0.00000 -0.00124 -0.00124 2.19899 A12 2.26281 -0.00010 0.00000 0.00375 0.00375 2.26656 A13 2.28919 0.00009 0.00000 0.00137 0.00137 2.29056 A14 1.86977 -0.00009 0.00000 -0.00046 -0.00046 1.86931 A15 2.12284 -0.00001 0.00000 -0.00105 -0.00106 2.12178 A16 2.25886 0.00002 0.00000 -0.00037 -0.00037 2.25849 A17 1.89409 0.00014 0.00000 0.00114 0.00114 1.89523 A18 2.12997 -0.00016 0.00000 -0.00081 -0.00081 2.12917 A19 2.03165 -0.00011 0.00000 -0.00105 -0.00105 2.03060 A20 2.03605 -0.00067 0.00000 -0.00398 -0.00398 2.03208 A21 1.89866 0.00001 0.00000 0.00084 0.00084 1.89950 A22 1.92217 0.00007 0.00000 -0.00033 -0.00033 1.92184 A23 1.79151 -0.00015 0.00000 -0.00073 -0.00073 1.79079 A24 1.93469 0.00000 0.00000 -0.00050 -0.00050 1.93419 A25 1.95459 0.00003 0.00000 0.00067 0.00067 1.95526 A26 1.95649 0.00004 0.00000 0.00006 0.00006 1.95655 A27 1.89672 0.00030 0.00000 0.01104 0.01105 1.90777 A28 1.79149 0.00001 0.00000 -0.00364 -0.00365 1.78783 A29 1.92627 -0.00042 0.00000 -0.00883 -0.00883 1.91744 A30 1.95764 -0.00001 0.00000 0.00071 0.00071 1.95834 A31 1.93199 -0.00002 0.00000 -0.00201 -0.00200 1.93000 A32 1.95435 0.00013 0.00000 0.00274 0.00273 1.95707 D1 -2.35755 -0.00022 0.00000 0.00055 0.00055 -2.35700 D2 0.67114 -0.00006 0.00000 -0.00108 -0.00107 0.67006 D3 1.17492 -0.00036 0.00000 0.00282 0.00282 1.17773 D4 -2.07958 -0.00020 0.00000 0.00119 0.00119 -2.07839 D5 0.05259 0.00004 0.00000 -0.02154 -0.02154 0.03104 D6 3.13687 -0.00021 0.00000 -0.02464 -0.02464 3.11223 D7 -2.71939 -0.00003 0.00000 -0.01961 -0.01961 -2.73900 D8 0.36489 -0.00028 0.00000 -0.02270 -0.02271 0.34219 D9 1.01596 -0.00006 0.00000 0.00704 0.00704 1.02300 D10 -2.22817 0.00001 0.00000 0.00564 0.00564 -2.22253 D11 -2.53109 -0.00011 0.00000 0.00036 0.00035 -2.53074 D12 0.50796 -0.00005 0.00000 -0.00104 -0.00104 0.50692 D13 -0.37627 -0.00007 0.00000 -0.02254 -0.02254 -0.39881 D14 2.78976 -0.00002 0.00000 -0.02064 -0.02065 2.76912 D15 2.39498 -0.00012 0.00000 -0.02853 -0.02853 2.36645 D16 -0.72218 -0.00007 0.00000 -0.02663 -0.02663 -0.74880 D17 0.35253 0.00011 0.00000 -0.00083 -0.00084 0.35169 D18 -2.67051 -0.00002 0.00000 0.00136 0.00136 -2.66915 D19 -2.68089 0.00008 0.00000 0.00107 0.00106 -2.67983 D20 0.57926 -0.00005 0.00000 0.00326 0.00326 0.58252 D21 3.12346 0.00001 0.00000 -0.00475 -0.00475 3.11871 D22 -0.06880 -0.00021 0.00000 -0.00739 -0.00739 -0.07619 D23 -3.11588 0.00011 0.00000 0.00717 0.00717 -3.10870 D24 0.04798 0.00015 0.00000 0.00890 0.00890 0.05688 D25 -1.22794 -0.00007 0.00000 0.01081 0.01081 -1.21712 D26 0.89569 -0.00003 0.00000 0.01053 0.01053 0.90622 D27 2.98191 -0.00003 0.00000 0.01004 0.01005 2.99195 D28 1.26206 -0.00008 0.00000 -0.13320 -0.13322 1.12885 D29 -2.94516 0.00005 0.00000 -0.12935 -0.12937 -3.07453 D30 -0.85954 0.00001 0.00000 -0.13231 -0.13228 -0.99182 Item Value Threshold Converged? Maximum Force 0.001254 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.246481 0.001800 NO RMS Displacement 0.056989 0.001200 NO Predicted change in Energy=-2.173738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.803304 0.467021 -0.588419 2 6 0 0.068495 1.432184 -0.438336 3 6 0 -0.817531 2.201144 0.367083 4 6 0 -2.071215 1.737212 -0.001746 5 1 0 -2.290272 0.189756 -1.530567 6 1 0 0.031430 1.428084 -1.532251 7 1 0 -3.024374 2.235002 0.020033 8 1 0 -0.531150 2.891245 1.145405 9 6 0 -1.304258 -0.693073 0.185264 10 6 0 1.382230 1.029113 0.125873 11 8 0 -1.066538 -0.822373 1.363232 12 8 0 2.015999 1.527913 1.024528 13 8 0 -1.197551 -1.754866 -0.696378 14 8 0 1.849045 -0.060285 -0.581095 15 6 0 -0.692031 -3.000414 -0.146940 16 6 0 3.113238 -0.623998 -0.139938 17 1 0 0.369014 -2.876692 0.091083 18 1 0 -1.261840 -3.276589 0.746679 19 1 0 -0.848794 -3.705502 -0.969668 20 1 0 2.995087 -1.032265 0.869219 21 1 0 3.295030 -1.406182 -0.884028 22 1 0 3.889817 0.147611 -0.154456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.111326 0.000000 3 C 2.211767 1.423040 0.000000 4 C 1.424550 2.204997 1.386719 0.000000 5 H 1.096201 2.881038 3.133005 2.186298 0.000000 6 H 2.276117 1.094550 2.219420 2.618992 2.631303 7 H 2.233155 3.228074 2.234222 1.075538 2.669513 8 H 3.240583 2.235323 1.078906 2.240434 4.189675 9 C 1.481030 2.605772 2.940485 2.555284 2.166953 10 C 3.312671 1.485495 2.504154 3.527601 4.115286 11 O 2.452407 3.101125 3.193113 3.069855 3.300909 12 O 4.279505 2.437602 2.985693 4.219284 5.182966 13 O 2.305510 3.439004 4.114046 3.666116 2.381484 14 O 3.690225 2.327702 3.622668 4.351445 4.254170 15 C 3.667825 4.506799 5.228401 4.936429 3.827007 16 C 5.056070 3.686107 4.867180 5.698505 5.638614 17 H 4.044886 4.351667 5.221923 5.220291 4.370887 18 H 4.011270 5.034541 5.508817 5.133559 4.273063 19 H 4.297254 5.245908 6.056100 5.661653 4.191122 20 H 5.234226 4.043284 5.024254 5.839177 5.931891 21 H 5.439603 4.320357 5.611705 6.281395 5.844709 22 H 5.718565 4.041438 5.162183 6.171228 6.331585 6 7 8 9 10 6 H 0.000000 7 H 3.521170 0.000000 8 H 3.102769 2.813056 0.000000 9 C 3.038623 3.399959 3.790369 0.000000 10 C 2.175595 4.569850 2.857972 3.191656 0.000000 11 O 3.828043 3.871027 3.758330 1.208651 3.309913 12 O 3.238147 5.187904 2.891583 4.081819 1.207496 13 O 3.512869 4.446299 5.042083 1.384227 3.883542 14 O 2.534495 5.420324 4.166252 3.306213 1.380038 15 C 4.696177 5.733872 6.033878 2.410188 4.540272 16 C 3.955644 6.772722 5.224041 4.429989 2.408282 17 H 4.613054 6.135922 5.932199 2.752617 4.035235 18 H 5.385167 5.831997 6.223750 2.644153 5.090734 19 H 5.238798 6.403300 6.934804 3.258228 5.347359 20 H 4.539124 6.901454 5.282476 4.366602 2.720873 21 H 4.370852 7.349178 6.101322 4.775496 3.257202 22 H 4.292446 7.224520 5.363033 5.272625 2.672756 11 12 13 14 15 11 O 0.000000 12 O 3.891092 0.000000 13 O 2.264663 4.905614 0.000000 14 O 3.586336 2.264568 3.488071 0.000000 15 C 2.676703 5.404767 1.452179 3.910233 0.000000 16 C 4.446280 2.681536 4.491257 1.452783 4.486366 17 H 2.810587 4.794207 2.081517 3.251840 1.094431 18 H 2.538003 5.822771 2.098139 4.667462 1.095221 19 H 3.715140 6.290666 2.000325 4.551586 1.094808 20 H 4.096938 2.745404 4.533372 2.088437 4.301283 21 H 4.941081 3.726583 4.509997 1.998520 4.356780 22 H 5.273491 2.608914 5.458426 2.095232 5.559088 16 17 18 19 20 16 C 0.000000 17 H 3.557916 0.000000 18 H 5.192653 1.802612 0.000000 19 H 5.087418 1.815261 1.816705 0.000000 20 H 1.095007 3.302070 4.813880 5.030221 0.000000 21 H 1.094774 3.416842 5.188708 4.739776 1.817596 22 H 1.094836 4.647876 6.251141 6.161614 1.800155 21 22 21 H 0.000000 22 H 1.816679 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.583375 -1.030805 -0.618991 2 6 0 -0.514433 -1.268957 -0.605527 3 6 0 -0.005740 -2.367662 0.142218 4 6 0 1.349495 -2.355935 -0.151365 5 1 0 2.188900 -0.870724 -1.518642 6 1 0 -0.417262 -1.189062 -1.692824 7 1 0 2.060926 -3.162551 -0.155760 8 1 0 -0.561548 -2.970194 0.843695 9 6 0 1.486457 0.163728 0.251152 10 6 0 -1.628714 -0.468928 -0.035415 11 8 0 1.244726 0.272995 1.430331 12 8 0 -2.447471 -0.778779 0.796256 13 8 0 1.813235 1.261347 -0.526365 14 8 0 -1.637925 0.769284 -0.644719 15 6 0 1.753155 2.555984 0.128715 16 6 0 -2.642051 1.710965 -0.180449 17 1 0 0.705811 2.802171 0.329313 18 1 0 2.333013 2.535332 1.057611 19 1 0 2.195816 3.222584 -0.618480 20 1 0 -2.443199 1.965742 0.865776 21 1 0 -2.492324 2.564292 -0.849736 22 1 0 -3.639927 1.273296 -0.287012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0994091 0.8856092 0.5726740 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3121837800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.000087 0.002727 0.014375 Ang= -1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150764962373 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9962 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 -0.000310146 -0.000368091 0.000155104 2 6 0.000011475 0.000385948 -0.000068908 3 6 0.000005220 -0.000108987 0.000216093 4 6 0.000539785 0.000004586 -0.000313451 5 1 -0.000066912 0.000064739 -0.000050328 6 1 -0.000173509 -0.000084652 0.000042591 7 1 -0.000013695 0.000051722 -0.000049862 8 1 0.000016202 0.000004921 0.000047728 9 6 0.000174620 0.000007631 -0.000008971 10 6 -0.000090358 0.000138276 0.000030995 11 8 -0.000023100 0.000041670 0.000002907 12 8 -0.000033782 -0.000022959 0.000009277 13 8 0.000016067 -0.000000540 -0.000056440 14 8 -0.000192214 -0.000004377 0.000158140 15 6 -0.000087634 -0.000039001 0.000038920 16 6 0.000077192 -0.000099555 -0.000024438 17 1 0.000051704 0.000006063 -0.000039162 18 1 0.000017713 0.000007016 0.000004534 19 1 -0.000012565 0.000030058 -0.000003843 20 1 -0.000080076 -0.000010165 -0.000095675 21 1 0.000176753 -0.000035308 0.000076245 22 1 -0.000002740 0.000031004 -0.000071457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539785 RMS 0.000131269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000536614 RMS 0.000120289 Search for a saddle point. Step number 23 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.18577 0.00016 0.00091 0.00307 0.00687 Eigenvalues --- 0.01273 0.01484 0.01679 0.01950 0.02445 Eigenvalues --- 0.03477 0.04978 0.05261 0.05368 0.06008 Eigenvalues --- 0.06028 0.06047 0.06124 0.06316 0.08379 Eigenvalues --- 0.08793 0.09294 0.09683 0.11233 0.11385 Eigenvalues --- 0.12242 0.12822 0.13849 0.14322 0.14428 Eigenvalues --- 0.14482 0.14976 0.14983 0.16425 0.17537 Eigenvalues --- 0.18333 0.21677 0.21949 0.25652 0.25847 Eigenvalues --- 0.25928 0.26268 0.26355 0.26786 0.26938 Eigenvalues --- 0.27549 0.27600 0.27716 0.30986 0.35808 Eigenvalues --- 0.36503 0.42426 0.43768 0.49882 0.50541 Eigenvalues --- 0.52452 0.58098 0.70668 0.90482 0.91003 Eigenvectors required to have negative eigenvalues: D3 D4 A7 A10 D10 1 -0.32105 -0.30924 0.29960 0.29809 -0.29410 D9 R1 R4 A12 A9 1 -0.29132 -0.26978 -0.24096 -0.20575 -0.19864 RFO step: Lambda0=5.403772497D-07 Lambda=-8.76041866D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00787226 RMS(Int)= 0.00006417 Iteration 2 RMS(Cart)= 0.00006626 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69201 0.00016 0.00000 0.00061 0.00061 2.69262 R2 2.07152 0.00006 0.00000 0.00019 0.00019 2.07171 R3 2.79874 -0.00003 0.00000 0.00007 0.00007 2.79881 R4 2.68916 -0.00038 0.00000 0.00039 0.00039 2.68955 R5 2.06840 -0.00004 0.00000 0.00007 0.00007 2.06847 R6 2.80718 -0.00010 0.00000 -0.00015 -0.00015 2.80703 R7 2.62052 -0.00011 0.00000 -0.00055 -0.00055 2.61997 R8 2.03884 0.00004 0.00000 -0.00008 -0.00008 2.03875 R9 2.03247 0.00004 0.00000 0.00031 0.00031 2.03278 R10 2.28402 -0.00001 0.00000 -0.00003 -0.00003 2.28399 R11 2.61581 0.00003 0.00000 -0.00017 -0.00017 2.61564 R12 2.28184 -0.00002 0.00000 -0.00005 -0.00005 2.28178 R13 2.60789 0.00006 0.00000 0.00017 0.00017 2.60806 R14 2.74422 -0.00001 0.00000 0.00001 0.00001 2.74423 R15 2.74536 0.00016 0.00000 0.00038 0.00038 2.74574 R16 2.06817 0.00004 0.00000 0.00014 0.00014 2.06832 R17 2.06967 -0.00001 0.00000 0.00011 0.00011 2.06978 R18 2.06889 -0.00001 0.00000 -0.00006 -0.00006 2.06882 R19 2.06926 -0.00008 0.00000 -0.00027 -0.00027 2.06899 R20 2.06882 0.00000 0.00000 -0.00012 -0.00012 2.06870 R21 2.06894 0.00002 0.00000 0.00014 0.00014 2.06908 A1 2.08971 -0.00019 0.00000 -0.00096 -0.00096 2.08874 A2 2.14916 0.00018 0.00000 -0.00002 -0.00002 2.14914 A3 1.98291 0.00004 0.00000 0.00111 0.00111 1.98402 A4 2.14909 0.00001 0.00000 0.00004 0.00004 2.14913 A5 2.07406 -0.00017 0.00000 -0.00044 -0.00044 2.07362 A6 1.99163 0.00020 0.00000 0.00129 0.00129 1.99292 A7 1.80450 -0.00020 0.00000 -0.00243 -0.00243 1.80207 A8 2.20020 0.00010 0.00000 0.00154 0.00154 2.20174 A9 2.27291 0.00011 0.00000 0.00096 0.00096 2.27387 A10 1.81091 0.00054 0.00000 0.00143 0.00143 1.81234 A11 2.19899 -0.00025 0.00000 -0.00023 -0.00023 2.19876 A12 2.26656 -0.00027 0.00000 -0.00110 -0.00110 2.26546 A13 2.29056 0.00000 0.00000 -0.00036 -0.00036 2.29020 A14 1.86931 -0.00010 0.00000 -0.00015 -0.00015 1.86916 A15 2.12178 0.00010 0.00000 0.00052 0.00052 2.12231 A16 2.25849 -0.00003 0.00000 0.00003 0.00003 2.25851 A17 1.89523 0.00004 0.00000 0.00003 0.00003 1.89526 A18 2.12917 -0.00001 0.00000 -0.00002 -0.00002 2.12914 A19 2.03060 0.00007 0.00000 0.00048 0.00048 2.03108 A20 2.03208 -0.00002 0.00000 -0.00008 -0.00008 2.03199 A21 1.89950 -0.00002 0.00000 -0.00162 -0.00162 1.89788 A22 1.92184 0.00003 0.00000 0.00116 0.00116 1.92300 A23 1.79079 -0.00005 0.00000 0.00026 0.00026 1.79104 A24 1.93419 0.00002 0.00000 0.00011 0.00011 1.93430 A25 1.95526 0.00000 0.00000 0.00004 0.00004 1.95530 A26 1.95655 0.00002 0.00000 0.00003 0.00003 1.95658 A27 1.90777 -0.00014 0.00000 -0.00068 -0.00068 1.90709 A28 1.78783 0.00032 0.00000 0.00226 0.00226 1.79010 A29 1.91744 -0.00009 0.00000 -0.00109 -0.00109 1.91634 A30 1.95834 -0.00007 0.00000 -0.00065 -0.00065 1.95769 A31 1.93000 0.00008 0.00000 0.00139 0.00139 1.93139 A32 1.95707 -0.00010 0.00000 -0.00125 -0.00125 1.95583 D1 -2.35700 -0.00010 0.00000 -0.00063 -0.00063 -2.35763 D2 0.67006 -0.00001 0.00000 0.00010 0.00010 0.67016 D3 1.17773 -0.00020 0.00000 -0.00122 -0.00122 1.17651 D4 -2.07839 -0.00010 0.00000 -0.00049 -0.00049 -2.07888 D5 0.03104 0.00001 0.00000 0.00077 0.00077 0.03181 D6 3.11223 -0.00003 0.00000 0.00118 0.00118 3.11340 D7 -2.73900 -0.00003 0.00000 0.00062 0.00062 -2.73838 D8 0.34219 -0.00008 0.00000 0.00102 0.00102 0.34321 D9 1.02300 -0.00014 0.00000 -0.00202 -0.00202 1.02098 D10 -2.22253 -0.00009 0.00000 -0.00134 -0.00134 -2.22387 D11 -2.53074 0.00000 0.00000 0.00082 0.00082 -2.52992 D12 0.50692 0.00005 0.00000 0.00150 0.00150 0.50841 D13 -0.39881 -0.00005 0.00000 0.00057 0.00057 -0.39824 D14 2.76912 -0.00010 0.00000 -0.00089 -0.00089 2.76822 D15 2.36645 0.00004 0.00000 0.00292 0.00292 2.36938 D16 -0.74880 -0.00001 0.00000 0.00146 0.00146 -0.74734 D17 0.35169 0.00011 0.00000 0.00142 0.00142 0.35312 D18 -2.66915 0.00001 0.00000 0.00056 0.00056 -2.66859 D19 -2.67983 0.00006 0.00000 0.00067 0.00067 -2.67916 D20 0.58252 -0.00004 0.00000 -0.00019 -0.00019 0.58233 D21 3.11871 0.00001 0.00000 -0.00008 -0.00008 3.11863 D22 -0.07619 -0.00004 0.00000 0.00024 0.00024 -0.07595 D23 -3.10870 -0.00004 0.00000 -0.00502 -0.00502 -3.11372 D24 0.05688 -0.00008 0.00000 -0.00635 -0.00635 0.05053 D25 -1.21712 -0.00007 0.00000 -0.02094 -0.02094 -1.23806 D26 0.90622 -0.00004 0.00000 -0.02111 -0.02111 0.88511 D27 2.99195 -0.00003 0.00000 -0.02040 -0.02040 2.97155 D28 1.12885 0.00000 0.00000 -0.00390 -0.00390 1.12495 D29 -3.07453 0.00002 0.00000 -0.00377 -0.00377 -3.07830 D30 -0.99182 0.00004 0.00000 -0.00449 -0.00450 -0.99632 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.036889 0.001800 NO RMS Displacement 0.007874 0.001200 NO Predicted change in Energy=-4.116496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801826 0.466958 -0.590185 2 6 0 0.068044 1.433108 -0.436920 3 6 0 -0.818150 2.201993 0.368755 4 6 0 -2.070215 1.737554 -0.003821 5 1 0 -2.287726 0.190901 -1.533356 6 1 0 0.030777 1.428896 -1.530862 7 1 0 -3.023416 2.235692 0.016160 8 1 0 -0.533442 2.891664 1.148010 9 6 0 -1.304132 -0.693235 0.184289 10 6 0 1.380273 1.027655 0.128868 11 8 0 -1.068808 -0.822298 1.362747 12 8 0 2.012863 1.523992 1.029678 13 8 0 -1.195153 -1.754534 -0.697531 14 8 0 1.846522 -0.062006 -0.578240 15 6 0 -0.690439 -3.000456 -0.148177 16 6 0 3.112596 -0.623928 -0.139534 17 1 0 0.375192 -2.881754 0.071562 18 1 0 -1.247209 -3.267523 0.756433 19 1 0 -0.865051 -3.709573 -0.963772 20 1 0 2.997708 -1.027462 0.871746 21 1 0 3.293585 -1.409852 -0.879773 22 1 0 3.888532 0.148255 -0.161501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110296 0.000000 3 C 2.213036 1.423248 0.000000 4 C 1.424875 2.202820 1.386428 0.000000 5 H 1.096302 2.880087 3.134034 2.186075 0.000000 6 H 2.273462 1.094585 2.219663 2.615587 2.628325 7 H 2.233463 3.225918 2.233530 1.075701 2.668972 8 H 3.241808 2.236330 1.078862 2.240615 4.190627 9 C 1.481067 2.605783 2.941522 2.555583 2.167823 10 C 3.310162 1.485414 2.503933 3.525257 4.113072 11 O 2.452232 3.101305 3.193303 3.069717 3.301476 12 O 4.277046 2.437517 2.985153 4.217257 5.180863 13 O 2.305343 3.438699 4.114997 3.666286 2.382653 14 O 3.686514 2.327729 3.622564 4.348472 4.250672 15 C 3.667903 4.507234 5.229627 4.936938 3.828159 16 C 5.054172 3.686344 4.867745 5.697065 5.636502 17 H 4.048603 4.355563 5.230380 5.227208 4.371281 18 H 4.008408 5.024930 5.499999 5.128949 4.276272 19 H 4.296571 5.253133 6.060069 5.660840 4.190719 20 H 5.235079 4.043507 5.024256 5.839159 5.933357 21 H 5.437783 4.322345 5.613431 6.280431 5.842997 22 H 5.715375 4.040153 5.162545 6.169069 6.326924 6 7 8 9 10 6 H 0.000000 7 H 3.517427 0.000000 8 H 3.103932 2.812712 0.000000 9 C 3.037625 3.400415 3.791335 0.000000 10 C 2.176428 4.567771 2.859281 3.189132 0.000000 11 O 3.827524 3.871058 3.758489 1.208635 3.307987 12 O 3.239456 5.186312 2.892783 4.078386 1.207468 13 O 3.511634 4.446775 5.042920 1.384138 3.880248 14 O 2.535194 5.417474 4.167534 3.302502 1.380127 15 C 4.695862 5.734722 6.035049 2.410481 4.537651 16 C 3.955690 6.771433 5.225968 4.429124 2.408465 17 H 4.611733 6.143441 5.942786 2.760878 4.036948 18 H 5.377854 5.829948 6.212759 2.637716 5.074057 19 H 5.246709 6.400389 6.938725 3.257165 5.355060 20 H 4.539702 6.901749 5.282508 4.369225 2.718726 21 H 4.373594 7.348278 6.104186 4.773339 3.258767 22 H 4.289227 7.222464 5.366094 5.271758 2.673766 11 12 13 14 15 11 O 0.000000 12 O 3.887506 0.000000 13 O 2.264901 4.901362 0.000000 14 O 3.583940 2.264611 3.482910 0.000000 15 C 2.677765 5.400538 1.452187 3.905843 0.000000 16 C 4.447509 2.681423 4.488466 1.452984 4.484532 17 H 2.827306 4.796932 2.080411 3.246233 1.094506 18 H 2.525583 5.801840 2.099013 4.650576 1.095279 19 H 3.713565 6.296541 2.000506 4.561360 1.094774 20 H 4.101186 2.739486 4.535564 2.088012 4.305272 21 H 4.940101 3.727425 4.505639 2.000401 4.351747 22 H 5.276413 2.613369 5.454520 2.094681 5.557116 16 17 18 19 20 16 C 0.000000 17 H 3.554676 0.000000 18 H 5.176799 1.802790 0.000000 19 H 5.101200 1.815324 1.816743 0.000000 20 H 1.094864 3.310028 4.801092 5.048143 0.000000 21 H 1.094709 3.404196 5.171742 4.752896 1.817026 22 H 1.094910 4.645303 6.235863 6.174385 1.800966 21 22 21 H 0.000000 22 H 1.815923 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.583473 -1.028236 -0.619981 2 6 0 -0.512799 -1.270695 -0.605635 3 6 0 -0.003438 -2.369023 0.142604 4 6 0 1.350968 -2.354286 -0.153290 5 1 0 2.188376 -0.867866 -1.520121 6 1 0 -0.414367 -1.190356 -1.692821 7 1 0 2.063355 -3.160267 -0.158988 8 1 0 -0.557611 -2.972664 0.844353 9 6 0 1.485521 0.165491 0.251214 10 6 0 -1.626439 -0.470566 -0.034623 11 8 0 1.244568 0.273039 1.430694 12 8 0 -2.443845 -0.779900 0.798527 13 8 0 1.809544 1.264067 -0.525946 14 8 0 -1.635826 0.767855 -0.643701 15 6 0 1.748173 2.558521 0.129394 16 6 0 -2.643774 1.707451 -0.182874 17 1 0 0.698872 2.811250 0.311158 18 1 0 2.311073 2.533580 1.068627 19 1 0 2.208517 3.222615 -0.609250 20 1 0 -2.451142 1.958765 0.865201 21 1 0 -2.492490 2.564009 -0.847561 22 1 0 -3.640211 1.268501 -0.298040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0989330 0.8867268 0.5731317 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3621903558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 0.000079 -0.000585 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150769235651 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9962 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 -0.000177266 0.000062441 0.000227745 2 6 0.000104147 0.000130269 0.000019690 3 6 0.000073890 -0.000236083 -0.000076400 4 6 -0.000061611 -0.000029812 -0.000103440 5 1 0.000017295 -0.000001164 0.000018999 6 1 0.000012419 0.000044149 0.000054049 7 1 -0.000011777 -0.000031577 -0.000054330 8 1 0.000042726 -0.000023206 -0.000019171 9 6 0.000132256 0.000069220 -0.000065703 10 6 -0.000038189 0.000017582 0.000035625 11 8 -0.000042143 -0.000011047 0.000007087 12 8 0.000019327 0.000033058 -0.000028988 13 8 -0.000049846 -0.000022501 -0.000035094 14 8 -0.000022960 -0.000040095 -0.000024015 15 6 -0.000016160 0.000008002 0.000048408 16 6 0.000029993 0.000021536 0.000003722 17 1 0.000016281 -0.000009119 -0.000041387 18 1 0.000010160 0.000002805 0.000001101 19 1 -0.000009176 0.000015475 -0.000003476 20 1 0.000004428 -0.000010601 0.000009444 21 1 -0.000018943 0.000021994 0.000003924 22 1 -0.000014849 -0.000011326 0.000022210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236083 RMS 0.000062718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000397248 RMS 0.000077677 Search for a saddle point. Step number 24 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.18531 -0.00066 0.00062 0.00294 0.00599 Eigenvalues --- 0.01285 0.01498 0.01686 0.01936 0.02453 Eigenvalues --- 0.03483 0.04976 0.05256 0.05366 0.06008 Eigenvalues --- 0.06028 0.06048 0.06121 0.06324 0.08380 Eigenvalues --- 0.08816 0.09296 0.09663 0.11234 0.11385 Eigenvalues --- 0.12245 0.12818 0.13849 0.14315 0.14424 Eigenvalues --- 0.14498 0.14975 0.14985 0.16525 0.17532 Eigenvalues --- 0.18332 0.21676 0.21945 0.25650 0.25845 Eigenvalues --- 0.25929 0.26267 0.26354 0.26790 0.26939 Eigenvalues --- 0.27549 0.27609 0.27716 0.31000 0.35807 Eigenvalues --- 0.36504 0.42425 0.43759 0.49884 0.50540 Eigenvalues --- 0.52449 0.58098 0.70664 0.90482 0.91003 Eigenvectors required to have negative eigenvalues: D3 D4 A10 A7 D10 1 -0.32282 -0.31033 0.29892 0.29811 -0.29586 D9 R1 R4 A12 A9 1 -0.29375 -0.26965 -0.24039 -0.20672 -0.19828 RFO step: Lambda0=6.395317120D-07 Lambda=-6.61331064D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08265140 RMS(Int)= 0.04137529 Iteration 2 RMS(Cart)= 0.07458854 RMS(Int)= 0.00752431 Iteration 3 RMS(Cart)= 0.00924602 RMS(Int)= 0.00008254 Iteration 4 RMS(Cart)= 0.00011825 RMS(Int)= 0.00003281 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69262 -0.00019 0.00000 0.00048 0.00048 2.69310 R2 2.07171 -0.00002 0.00000 0.00033 0.00033 2.07204 R3 2.79881 -0.00007 0.00000 0.00017 0.00017 2.79898 R4 2.68955 -0.00012 0.00000 -0.00051 -0.00051 2.68904 R5 2.06847 -0.00005 0.00000 0.00068 0.00068 2.06914 R6 2.80703 -0.00004 0.00000 0.00004 0.00004 2.80707 R7 2.61997 0.00016 0.00000 0.00108 0.00108 2.62105 R8 2.03875 -0.00002 0.00000 0.00099 0.00099 2.03974 R9 2.03278 -0.00001 0.00000 -0.00119 -0.00119 2.03159 R10 2.28399 0.00000 0.00000 0.00001 0.00001 2.28400 R11 2.61564 0.00002 0.00000 0.00009 0.00009 2.61573 R12 2.28178 0.00000 0.00000 -0.00066 -0.00066 2.28113 R13 2.60806 0.00000 0.00000 0.00070 0.00070 2.60877 R14 2.74423 -0.00001 0.00000 -0.00024 -0.00024 2.74399 R15 2.74574 0.00000 0.00000 0.00162 0.00162 2.74737 R16 2.06832 0.00001 0.00000 -0.00067 -0.00067 2.06765 R17 2.06978 0.00000 0.00000 0.00316 0.00316 2.07294 R18 2.06882 -0.00001 0.00000 -0.00024 -0.00024 2.06859 R19 2.06899 0.00001 0.00000 0.00161 0.00161 2.07060 R20 2.06870 -0.00002 0.00000 -0.00189 -0.00189 2.06681 R21 2.06908 -0.00002 0.00000 -0.00194 -0.00194 2.06714 A1 2.08874 -0.00008 0.00000 0.00718 0.00718 2.09592 A2 2.14914 0.00016 0.00000 0.00233 0.00232 2.15146 A3 1.98402 -0.00007 0.00000 -0.00699 -0.00700 1.97702 A4 2.14913 0.00004 0.00000 -0.00154 -0.00158 2.14755 A5 2.07362 -0.00011 0.00000 0.00079 0.00076 2.07438 A6 1.99292 0.00006 0.00000 -0.00442 -0.00445 1.98847 A7 1.80207 0.00040 0.00000 0.01581 0.01580 1.81787 A8 2.20174 -0.00024 0.00000 -0.00411 -0.00412 2.19762 A9 2.27387 -0.00015 0.00000 -0.01239 -0.01239 2.26148 A10 1.81234 0.00017 0.00000 -0.01326 -0.01331 1.79903 A11 2.19876 -0.00014 0.00000 0.00751 0.00745 2.20621 A12 2.26546 -0.00003 0.00000 0.00371 0.00366 2.26912 A13 2.29020 0.00004 0.00000 -0.00142 -0.00142 2.28878 A14 1.86916 -0.00008 0.00000 -0.00182 -0.00183 1.86733 A15 2.12231 0.00004 0.00000 0.00289 0.00288 2.12519 A16 2.25851 -0.00003 0.00000 0.00273 0.00272 2.26124 A17 1.89526 0.00004 0.00000 -0.00399 -0.00399 1.89127 A18 2.12914 -0.00001 0.00000 0.00138 0.00137 2.13052 A19 2.03108 0.00003 0.00000 0.00603 0.00603 2.03711 A20 2.03199 -0.00008 0.00000 -0.00478 -0.00478 2.02721 A21 1.89788 0.00000 0.00000 -0.02827 -0.02823 1.86965 A22 1.92300 0.00002 0.00000 0.02189 0.02188 1.94488 A23 1.79104 -0.00004 0.00000 0.00751 0.00744 1.79848 A24 1.93430 0.00002 0.00000 0.00328 0.00337 1.93767 A25 1.95530 -0.00001 0.00000 -0.00101 -0.00104 1.95427 A26 1.95658 0.00001 0.00000 -0.00355 -0.00367 1.95291 A27 1.90709 0.00001 0.00000 0.00701 0.00701 1.91410 A28 1.79010 -0.00003 0.00000 -0.00272 -0.00273 1.78737 A29 1.91634 0.00001 0.00000 -0.00493 -0.00493 1.91141 A30 1.95769 0.00000 0.00000 0.00233 0.00232 1.96002 A31 1.93139 -0.00001 0.00000 -0.00055 -0.00054 1.93084 A32 1.95583 0.00002 0.00000 -0.00118 -0.00119 1.95463 D1 -2.35763 -0.00005 0.00000 0.00319 0.00321 -2.35442 D2 0.67016 0.00000 0.00000 -0.01422 -0.01422 0.65595 D3 1.17651 -0.00009 0.00000 -0.00312 -0.00312 1.17339 D4 -2.07888 -0.00004 0.00000 -0.02053 -0.02055 -2.09943 D5 0.03181 0.00002 0.00000 0.03496 0.03494 0.06675 D6 3.11340 -0.00006 0.00000 0.02823 0.02822 -3.14156 D7 -2.73838 -0.00001 0.00000 0.02624 0.02625 -2.71213 D8 0.34321 -0.00009 0.00000 0.01951 0.01953 0.36273 D9 1.02098 -0.00001 0.00000 0.00319 0.00320 1.02418 D10 -2.22387 0.00003 0.00000 -0.00385 -0.00386 -2.22773 D11 -2.52992 -0.00003 0.00000 -0.01277 -0.01276 -2.54268 D12 0.50841 0.00000 0.00000 -0.01981 -0.01982 0.48859 D13 -0.39824 -0.00002 0.00000 0.04425 0.04424 -0.35400 D14 2.76822 -0.00001 0.00000 0.03889 0.03888 2.80710 D15 2.36938 -0.00004 0.00000 0.03019 0.03020 2.39958 D16 -0.74734 -0.00004 0.00000 0.02483 0.02484 -0.72250 D17 0.35312 0.00006 0.00000 -0.00051 -0.00049 0.35263 D18 -2.66859 0.00002 0.00000 0.01756 0.01756 -2.65103 D19 -2.67916 0.00003 0.00000 0.00613 0.00613 -2.67303 D20 0.58233 -0.00001 0.00000 0.02420 0.02417 0.60650 D21 3.11863 -0.00001 0.00000 -0.02790 -0.02789 3.09073 D22 -0.07595 -0.00007 0.00000 -0.03400 -0.03401 -0.10995 D23 -3.11372 0.00002 0.00000 0.00872 0.00872 -3.10500 D24 0.05053 0.00003 0.00000 0.00381 0.00381 0.05434 D25 -1.23806 -0.00006 0.00000 -0.41379 -0.41370 -1.65176 D26 0.88511 -0.00003 0.00000 -0.41417 -0.41434 0.47077 D27 2.97155 -0.00003 0.00000 -0.40397 -0.40390 2.56765 D28 1.12495 0.00002 0.00000 -0.11988 -0.11988 1.00507 D29 -3.07830 0.00001 0.00000 -0.11547 -0.11547 3.08941 D30 -0.99632 0.00002 0.00000 -0.12055 -0.12054 -1.11686 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.814916 0.001800 NO RMS Displacement 0.153764 0.001200 NO Predicted change in Energy=-2.278427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.818599 0.472633 -0.602971 2 6 0 0.066837 1.411358 -0.421813 3 6 0 -0.829966 2.184295 0.367604 4 6 0 -2.087362 1.744368 -0.018636 5 1 0 -2.285804 0.195549 -1.555443 6 1 0 0.052952 1.414212 -1.516665 7 1 0 -3.029857 2.261541 -0.021535 8 1 0 -0.552302 2.864129 1.158681 9 6 0 -1.337145 -0.693033 0.173717 10 6 0 1.371155 1.007550 0.163182 11 8 0 -1.147260 -0.835273 1.358845 12 8 0 1.974732 1.480031 1.095702 13 8 0 -1.189375 -1.740643 -0.718830 14 8 0 1.865678 -0.053940 -0.567889 15 6 0 -0.659310 -2.982845 -0.185506 16 6 0 3.124240 -0.617826 -0.107764 17 1 0 0.420847 -2.973272 -0.359674 18 1 0 -0.884688 -3.088919 0.882792 19 1 0 -1.164381 -3.745397 -0.786900 20 1 0 3.022432 -0.947299 0.932270 21 1 0 3.272136 -1.455073 -0.795766 22 1 0 3.915565 0.131900 -0.198825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113976 0.000000 3 C 2.202090 1.422978 0.000000 4 C 1.425128 2.216759 1.386998 0.000000 5 H 1.096476 2.880664 3.126129 2.190889 0.000000 6 H 2.285632 1.094944 2.218793 2.633256 2.637503 7 H 2.237277 3.236132 2.235379 1.075070 2.678584 8 H 3.228960 2.234242 1.079386 2.235252 4.182442 9 C 1.481155 2.598900 2.928112 2.557488 2.163222 10 C 3.323801 1.485437 2.504286 3.540804 4.121452 11 O 2.451538 3.113218 3.193905 3.071774 3.294231 12 O 4.276647 2.438777 2.982021 4.220454 5.179830 13 O 2.303896 3.406082 4.088355 3.666326 2.377166 14 O 3.721882 2.324707 3.626477 4.377455 4.274612 15 C 3.668591 4.460062 5.199461 4.941024 3.824187 16 C 5.085861 3.682923 4.869661 5.722647 5.659145 17 H 4.116864 4.399336 5.356675 5.353834 4.335580 18 H 3.970433 4.781202 5.298604 5.061587 4.323870 19 H 4.272424 5.314255 6.050286 5.619576 4.168850 20 H 5.273401 4.016509 4.996669 5.853143 5.972620 21 H 5.446907 4.316272 5.605860 6.290037 5.847423 22 H 5.758478 4.061951 5.201272 6.218332 6.348342 6 7 8 9 10 6 H 0.000000 7 H 3.529461 0.000000 8 H 3.102591 2.809681 0.000000 9 C 3.038132 3.410705 3.773531 0.000000 10 C 2.173688 4.579904 2.852645 3.197965 0.000000 11 O 3.843079 3.878129 3.752282 1.208643 3.341859 12 O 3.243769 5.186993 2.881943 4.067038 1.207120 13 O 3.483249 4.459941 5.013465 1.384183 3.858344 14 O 2.518258 5.442997 4.164468 3.349103 1.380500 15 C 4.649023 5.757601 6.000450 2.414900 4.490838 16 C 3.942967 6.794932 5.219660 4.470888 2.405944 17 H 4.552361 6.278930 6.109637 2.928230 4.125943 18 H 5.187943 5.834979 5.968700 2.539247 4.731567 19 H 5.351264 6.336331 6.917063 3.204615 5.470110 20 H 4.515731 6.916401 5.230389 4.432377 2.672012 21 H 4.372143 7.357158 6.091115 4.771380 3.255430 22 H 4.277944 7.266753 5.410151 5.330128 2.715113 11 12 13 14 15 11 O 0.000000 12 O 3.895730 0.000000 13 O 2.266760 4.865885 0.000000 14 O 3.660681 2.265501 3.493007 0.000000 15 C 2.689829 5.338252 1.452057 3.885906 0.000000 16 C 4.521497 2.677816 4.499043 1.453843 4.462579 17 H 3.159637 4.936049 2.059413 3.263953 1.094151 18 H 2.318295 5.394156 2.115626 4.345122 1.096954 19 H 3.615706 6.379916 2.006065 4.780803 1.094649 20 H 4.192952 2.648833 4.592912 2.094433 4.352941 21 H 4.955558 3.725016 4.471302 1.998306 4.261780 22 H 5.384604 2.694455 5.462347 2.091120 5.534555 16 17 18 19 20 16 C 0.000000 17 H 3.594428 0.000000 18 H 4.812381 1.805967 0.000000 19 H 5.351187 1.814290 1.815781 0.000000 20 H 1.095714 3.541458 4.455848 5.321119 0.000000 21 H 1.093710 3.259593 4.771393 4.992829 1.818322 22 H 1.093881 4.677715 5.880987 6.417563 1.800481 21 22 21 H 0.000000 22 H 1.813511 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.657714 -0.931622 -0.624061 2 6 0 -0.427568 -1.278309 -0.606645 3 6 0 0.151457 -2.352480 0.125308 4 6 0 1.504384 -2.273716 -0.169897 5 1 0 2.244924 -0.720080 -1.525556 6 1 0 -0.345853 -1.184573 -1.694505 7 1 0 2.252116 -3.045702 -0.196555 8 1 0 -0.362761 -2.988345 0.829816 9 6 0 1.490897 0.248035 0.255939 10 6 0 -1.590546 -0.559690 -0.025618 11 8 0 1.276419 0.330889 1.442510 12 8 0 -2.363860 -0.914413 0.830708 13 8 0 1.713472 1.369440 -0.524365 14 8 0 -1.704921 0.663402 -0.655494 15 6 0 1.538118 2.658662 0.120327 16 6 0 -2.769427 1.531954 -0.179989 17 1 0 0.515882 2.987459 -0.089652 18 1 0 1.716592 2.594136 1.200740 19 1 0 2.281516 3.287925 -0.379317 20 1 0 -2.641573 1.719108 0.892025 21 1 0 -2.621576 2.434732 -0.779434 22 1 0 -3.738316 1.063800 -0.376618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0986435 0.8832061 0.5737187 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2158842700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999483 -0.001330 -0.000603 -0.032128 Ang= -3.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150564659281 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 0.9962 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 -0.002162602 -0.000774839 -0.000417247 2 6 -0.001072822 0.002873218 0.000568289 3 6 0.001369611 0.001223169 0.001882502 4 6 0.002821394 -0.002395206 -0.003109780 5 1 -0.000478006 0.000578716 0.000062416 6 1 -0.000799589 -0.000631870 0.000277421 7 1 -0.000067830 -0.000362249 0.000288645 8 1 0.000447098 0.000192904 0.000043221 9 6 -0.000106226 0.000255642 -0.000219520 10 6 -0.001413675 -0.000555730 -0.000448638 11 8 0.000358069 0.000170218 0.000157972 12 8 0.000259551 0.000121211 0.000165216 13 8 0.000595637 0.000510175 0.000951740 14 8 0.000820274 -0.000025601 0.001074704 15 6 -0.000471059 -0.000668582 -0.000819803 16 6 -0.000434941 -0.000070911 -0.000195340 17 1 0.000086182 0.000266696 0.000007995 18 1 -0.000248081 0.000093335 -0.000104783 19 1 0.000188939 -0.000613452 0.000254812 20 1 -0.000012438 -0.000015746 -0.000311952 21 1 0.000238397 -0.000518022 -0.000107040 22 1 0.000082118 0.000346923 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109780 RMS 0.000926473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004386942 RMS 0.000839992 Search for a saddle point. Step number 25 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.18361 0.00025 0.00051 0.00238 0.00445 Eigenvalues --- 0.01275 0.01490 0.01669 0.01925 0.02448 Eigenvalues --- 0.03483 0.04971 0.05237 0.05364 0.06008 Eigenvalues --- 0.06029 0.06050 0.06120 0.06356 0.08370 Eigenvalues --- 0.08815 0.09282 0.09658 0.11234 0.11386 Eigenvalues --- 0.12252 0.12818 0.13848 0.14325 0.14420 Eigenvalues --- 0.14505 0.14975 0.14988 0.16582 0.17531 Eigenvalues --- 0.18328 0.21673 0.21944 0.25624 0.25841 Eigenvalues --- 0.25929 0.26268 0.26353 0.26788 0.26937 Eigenvalues --- 0.27549 0.27616 0.27716 0.30861 0.35806 Eigenvalues --- 0.36502 0.42423 0.43741 0.49882 0.50539 Eigenvalues --- 0.52444 0.58118 0.70652 0.90482 0.91002 Eigenvectors required to have negative eigenvalues: D3 D4 A7 D10 A10 1 0.32035 0.31171 -0.30177 0.29820 -0.29777 D9 R1 R4 A12 A9 1 0.29641 0.27046 0.24125 0.20714 0.20101 RFO step: Lambda0=3.131650761D-05 Lambda=-4.20231987D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04958601 RMS(Int)= 0.00185752 Iteration 2 RMS(Cart)= 0.00206672 RMS(Int)= 0.00001926 Iteration 3 RMS(Cart)= 0.00000376 RMS(Int)= 0.00001909 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69310 -0.00021 0.00000 -0.00164 -0.00164 2.69146 R2 2.07204 0.00000 0.00000 -0.00039 -0.00039 2.07164 R3 2.79898 0.00024 0.00000 0.00021 0.00021 2.79919 R4 2.68904 -0.00286 0.00000 0.00013 0.00013 2.68917 R5 2.06914 -0.00027 0.00000 -0.00032 -0.00032 2.06883 R6 2.80707 -0.00014 0.00000 0.00027 0.00027 2.80734 R7 2.62105 0.00129 0.00000 -0.00049 -0.00049 2.62056 R8 2.03974 0.00027 0.00000 -0.00123 -0.00123 2.03851 R9 2.03159 -0.00012 0.00000 0.00168 0.00168 2.03326 R10 2.28400 0.00019 0.00000 0.00050 0.00050 2.28450 R11 2.61573 0.00014 0.00000 -0.00171 -0.00171 2.61401 R12 2.28113 0.00030 0.00000 0.00068 0.00068 2.28181 R13 2.60877 0.00022 0.00000 -0.00107 -0.00107 2.60770 R14 2.74399 0.00038 0.00000 0.00037 0.00037 2.74436 R15 2.74737 -0.00020 0.00000 -0.00154 -0.00154 2.74582 R16 2.06765 0.00009 0.00000 0.00031 0.00031 2.06796 R17 2.07294 -0.00006 0.00000 -0.00074 -0.00074 2.07220 R18 2.06859 0.00020 0.00000 -0.00019 -0.00019 2.06840 R19 2.07060 -0.00029 0.00000 -0.00115 -0.00115 2.06945 R20 2.06681 0.00050 0.00000 0.00180 0.00180 2.06861 R21 2.06714 0.00030 0.00000 0.00156 0.00156 2.06869 A1 2.09592 -0.00075 0.00000 -0.00696 -0.00697 2.08895 A2 2.15146 -0.00006 0.00000 -0.00512 -0.00514 2.14632 A3 1.97702 0.00079 0.00000 0.00843 0.00840 1.98541 A4 2.14755 -0.00015 0.00000 0.00184 0.00178 2.14933 A5 2.07438 -0.00011 0.00000 0.00098 0.00092 2.07531 A6 1.98847 0.00053 0.00000 0.00428 0.00422 1.99269 A7 1.81787 -0.00232 0.00000 -0.01901 -0.01901 1.79886 A8 2.19762 0.00074 0.00000 0.00618 0.00617 2.20380 A9 2.26148 0.00158 0.00000 0.01337 0.01337 2.27485 A10 1.79903 0.00439 0.00000 0.01825 0.01819 1.81722 A11 2.20621 -0.00239 0.00000 -0.00861 -0.00867 2.19754 A12 2.26912 -0.00191 0.00000 -0.00710 -0.00716 2.26196 A13 2.28878 -0.00016 0.00000 -0.00036 -0.00037 2.28841 A14 1.86733 0.00009 0.00000 0.00141 0.00140 1.86873 A15 2.12519 0.00007 0.00000 -0.00059 -0.00060 2.12460 A16 2.26124 -0.00027 0.00000 -0.00305 -0.00305 2.25819 A17 1.89127 0.00072 0.00000 0.00419 0.00418 1.89545 A18 2.13052 -0.00046 0.00000 -0.00121 -0.00121 2.12930 A19 2.03711 0.00127 0.00000 0.00196 0.00196 2.03907 A20 2.02721 0.00102 0.00000 0.00450 0.00450 2.03171 A21 1.86965 -0.00043 0.00000 0.00547 0.00546 1.87511 A22 1.94488 -0.00048 0.00000 -0.00862 -0.00862 1.93625 A23 1.79848 0.00119 0.00000 0.00387 0.00386 1.80234 A24 1.93767 0.00013 0.00000 -0.00095 -0.00095 1.93672 A25 1.95427 -0.00006 0.00000 0.00161 0.00159 1.95586 A26 1.95291 -0.00031 0.00000 -0.00099 -0.00099 1.95192 A27 1.91410 -0.00007 0.00000 -0.00264 -0.00264 1.91146 A28 1.78737 0.00049 0.00000 0.00399 0.00399 1.79136 A29 1.91141 -0.00031 0.00000 -0.00063 -0.00063 1.91078 A30 1.96002 -0.00021 0.00000 -0.00269 -0.00269 1.95733 A31 1.93084 0.00005 0.00000 0.00105 0.00104 1.93189 A32 1.95463 0.00006 0.00000 0.00098 0.00098 1.95561 D1 -2.35442 -0.00055 0.00000 -0.00583 -0.00580 -2.36022 D2 0.65595 0.00006 0.00000 0.01279 0.01282 0.66877 D3 1.17339 -0.00062 0.00000 0.00396 0.00393 1.17732 D4 -2.09943 -0.00001 0.00000 0.02258 0.02255 -2.07688 D5 0.06675 -0.00024 0.00000 -0.03796 -0.03799 0.02877 D6 -3.14156 -0.00016 0.00000 -0.02977 -0.02980 3.11183 D7 -2.71213 -0.00001 0.00000 -0.02593 -0.02590 -2.73804 D8 0.36273 0.00007 0.00000 -0.01774 -0.01771 0.34502 D9 1.02418 -0.00060 0.00000 -0.00459 -0.00458 1.01960 D10 -2.22773 -0.00052 0.00000 0.00082 0.00082 -2.22692 D11 -2.54268 0.00027 0.00000 0.01617 0.01617 -2.52651 D12 0.48859 0.00034 0.00000 0.02157 0.02157 0.51016 D13 -0.35400 -0.00047 0.00000 -0.04958 -0.04959 -0.40359 D14 2.80710 -0.00029 0.00000 -0.04538 -0.04539 2.76171 D15 2.39958 0.00017 0.00000 -0.03114 -0.03113 2.36846 D16 -0.72250 0.00035 0.00000 -0.02694 -0.02693 -0.74943 D17 0.35263 0.00018 0.00000 -0.00021 -0.00020 0.35243 D18 -2.65103 -0.00044 0.00000 -0.01974 -0.01974 -2.67077 D19 -2.67303 0.00019 0.00000 -0.00513 -0.00513 -2.67816 D20 0.60650 -0.00043 0.00000 -0.02466 -0.02467 0.58183 D21 3.09073 0.00038 0.00000 0.03009 0.03009 3.12082 D22 -0.10995 0.00044 0.00000 0.03734 0.03734 -0.07261 D23 -3.10500 -0.00031 0.00000 -0.01248 -0.01248 -3.11748 D24 0.05434 -0.00015 0.00000 -0.00863 -0.00862 0.04572 D25 -1.65176 0.00042 0.00000 0.11169 0.11170 -1.54006 D26 0.47077 0.00001 0.00000 0.10886 0.10886 0.57963 D27 2.56765 0.00011 0.00000 0.10569 0.10568 2.67333 D28 1.00507 0.00000 0.00000 0.04959 0.04959 1.05466 D29 3.08941 -0.00002 0.00000 0.04742 0.04742 3.13683 D30 -1.11686 0.00017 0.00000 0.05037 0.05037 -1.06648 Item Value Threshold Converged? Maximum Force 0.004387 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.240280 0.001800 NO RMS Displacement 0.049683 0.001200 NO Predicted change in Energy=-2.067591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.794948 0.465687 -0.607351 2 6 0 0.069960 1.440758 -0.424409 3 6 0 -0.827488 2.200755 0.376873 4 6 0 -2.072064 1.730629 -0.014355 5 1 0 -2.272447 0.194548 -1.556182 6 1 0 0.043227 1.442207 -1.518858 7 1 0 -3.027559 2.225105 0.000020 8 1 0 -0.555863 2.885917 1.164555 9 6 0 -1.303341 -0.697404 0.167045 10 6 0 1.376945 1.032194 0.151631 11 8 0 -1.079333 -0.829063 1.347698 12 8 0 2.001179 1.524543 1.060441 13 8 0 -1.183745 -1.753472 -0.718320 14 8 0 1.848653 -0.055318 -0.554784 15 6 0 -0.686268 -3.007113 -0.179862 16 6 0 3.112805 -0.616375 -0.109340 17 1 0 0.405666 -2.982837 -0.247809 18 1 0 -1.011839 -3.144408 0.858214 19 1 0 -1.123071 -3.757615 -0.846186 20 1 0 3.016516 -0.958548 0.926472 21 1 0 3.264860 -1.447027 -0.805892 22 1 0 3.898680 0.140883 -0.195026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.112372 0.000000 3 C 2.217012 1.423046 0.000000 4 C 1.424259 2.200099 1.386741 0.000000 5 H 1.096267 2.884584 3.138388 2.185619 0.000000 6 H 2.272295 1.094777 2.219761 2.611738 2.630664 7 H 2.232438 3.223347 2.232247 1.075957 2.667419 8 H 3.245381 2.237174 1.078735 2.241291 4.194346 9 C 1.481266 2.609121 2.944451 2.553269 2.168930 10 C 3.310271 1.485582 2.505153 3.522928 4.115378 11 O 2.451674 3.100536 3.191509 3.064756 3.302093 12 O 4.279403 2.437500 2.987622 4.217697 5.184543 13 O 2.304463 3.444019 4.118529 3.663828 2.383708 14 O 3.681038 2.327873 3.622097 4.342084 4.248376 15 C 3.670458 4.518323 5.239446 4.939031 3.828949 16 C 5.050240 3.686458 4.868114 5.692128 5.634881 17 H 4.106615 4.439828 5.364748 5.330141 4.356593 18 H 3.974158 4.882536 5.369958 5.064725 4.308952 19 H 4.283077 5.350169 6.089781 5.631461 4.176691 20 H 5.247023 4.032833 5.005959 5.831850 5.955362 21 H 5.412906 4.323449 5.608258 6.261532 5.824043 22 H 5.717772 4.049863 5.187177 6.181401 6.319686 6 7 8 9 10 6 H 0.000000 7 H 3.514206 0.000000 8 H 3.105466 2.811067 0.000000 9 C 3.038659 3.397335 3.793935 0.000000 10 C 2.176569 4.565707 2.863224 3.189934 0.000000 11 O 3.825697 3.865199 3.756147 1.208907 3.305776 12 O 3.239312 5.186857 2.898731 4.081061 1.207481 13 O 3.515492 4.443505 5.046126 1.383276 3.882510 14 O 2.536057 5.411616 4.169975 3.296722 1.379933 15 C 4.703353 5.734990 6.045848 2.415757 4.547828 16 C 3.955605 6.766834 5.229530 4.425528 2.408132 17 H 4.618218 6.242685 6.112412 2.883749 4.150110 18 H 5.272635 5.799250 6.055294 2.559398 4.863081 19 H 5.371303 6.335305 6.964290 3.228626 5.494361 20 H 4.536928 6.893824 5.253426 4.393870 2.692884 21 H 4.385762 7.329978 6.103686 4.730433 3.260002 22 H 4.279077 7.235663 5.406166 5.281557 2.696990 11 12 13 14 15 11 O 0.000000 12 O 3.887356 0.000000 13 O 2.265803 4.904398 0.000000 14 O 3.576482 2.264548 3.479355 0.000000 15 C 2.689209 5.412637 1.452252 3.908899 0.000000 16 C 4.443222 2.680976 4.485999 1.453026 4.489272 17 H 3.064246 4.957182 2.063721 3.278233 1.094315 18 H 2.367482 5.560421 2.109435 4.440885 1.096562 19 H 3.659435 6.426303 2.009135 4.756371 1.094549 20 H 4.119488 2.686000 4.580332 2.091374 4.373924 21 H 4.887928 3.729654 4.460007 2.001387 4.293856 22 H 5.301076 2.662936 5.449171 2.090581 5.561642 16 17 18 19 20 16 C 0.000000 17 H 3.598322 0.000000 18 H 4.933538 1.805190 0.000000 19 H 5.324752 1.815317 1.814766 0.000000 20 H 1.095107 3.506169 4.583699 5.302196 0.000000 21 H 1.094663 3.293199 4.892904 4.959273 1.816967 22 H 1.094706 4.686316 6.001304 6.390640 1.801310 21 22 21 H 0.000000 22 H 1.815582 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.572267 -1.041710 -0.621430 2 6 0 -0.527783 -1.268993 -0.605690 3 6 0 -0.028545 -2.371717 0.142523 4 6 0 1.326033 -2.364469 -0.154319 5 1 0 2.181450 -0.887722 -1.519753 6 1 0 -0.426276 -1.188106 -1.692746 7 1 0 2.031584 -3.176790 -0.158565 8 1 0 -0.586338 -2.971376 0.844624 9 6 0 1.485731 0.151110 0.252550 10 6 0 -1.632648 -0.455763 -0.035704 11 8 0 1.242525 0.256446 1.432046 12 8 0 -2.455962 -0.756730 0.794709 13 8 0 1.822596 1.246936 -0.521493 14 8 0 -1.623816 0.784411 -0.640769 15 6 0 1.780305 2.545561 0.127213 16 6 0 -2.624050 1.733863 -0.183211 17 1 0 0.762547 2.932955 0.019415 18 1 0 2.059414 2.464709 1.184573 19 1 0 2.506725 3.134322 -0.441744 20 1 0 -2.482862 1.927606 0.885335 21 1 0 -2.412909 2.617261 -0.794205 22 1 0 -3.623938 1.331344 -0.374481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0984102 0.8866012 0.5727371 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3082175403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999285 0.000698 0.002577 0.037719 Ang= 4.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150724976896 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9962 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 -0.000313430 0.000035617 0.000760252 2 6 0.000680004 0.000008303 -0.000042905 3 6 0.000102626 -0.001213258 -0.000483992 4 6 -0.000796597 0.000753081 0.000136043 5 1 0.000141392 -0.000041917 0.000037047 6 1 0.000041312 0.000074779 0.000136402 7 1 -0.000060308 -0.000020295 -0.000198589 8 1 0.000057621 -0.000069308 -0.000059031 9 6 0.000808348 0.000350367 -0.000159729 10 6 -0.000100845 0.000325521 0.000105054 11 8 -0.000253378 -0.000078119 -0.000000054 12 8 0.000037025 0.000015608 -0.000012901 13 8 -0.000555499 -0.000307362 -0.000279662 14 8 -0.000043054 -0.000195159 -0.000180627 15 6 0.000134050 0.000172660 0.000209397 16 6 0.000113091 0.000139799 0.000039140 17 1 0.000057033 -0.000062785 0.000025223 18 1 -0.000007634 -0.000072603 0.000029060 19 1 0.000023088 0.000169029 -0.000121726 20 1 -0.000011719 -0.000009021 -0.000005806 21 1 -0.000130473 0.000084559 -0.000011400 22 1 0.000077346 -0.000059498 0.000078804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213258 RMS 0.000300540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001707997 RMS 0.000277936 Search for a saddle point. Step number 26 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.18209 -0.00125 0.00028 0.00164 0.00384 Eigenvalues --- 0.01307 0.01485 0.01659 0.01927 0.02467 Eigenvalues --- 0.03494 0.04969 0.05278 0.05371 0.06009 Eigenvalues --- 0.06029 0.06051 0.06118 0.06371 0.08385 Eigenvalues --- 0.08803 0.09308 0.09670 0.11235 0.11386 Eigenvalues --- 0.12264 0.12818 0.13848 0.14348 0.14419 Eigenvalues --- 0.14523 0.14976 0.14989 0.16825 0.17540 Eigenvalues --- 0.18329 0.21677 0.21948 0.25598 0.25837 Eigenvalues --- 0.25930 0.26271 0.26352 0.26786 0.26936 Eigenvalues --- 0.27550 0.27638 0.27716 0.30734 0.35805 Eigenvalues --- 0.36500 0.42427 0.43723 0.49886 0.50540 Eigenvalues --- 0.52437 0.58156 0.70641 0.90482 0.91000 Eigenvectors required to have negative eigenvalues: D3 D4 A7 D10 D9 1 -0.31825 -0.30913 0.30252 -0.30019 -0.29921 A10 R1 R4 A12 A9 1 0.29905 -0.27157 -0.24230 -0.20917 -0.20195 RFO step: Lambda0=2.444291711D-06 Lambda=-1.30330246D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08841037 RMS(Int)= 0.02666134 Iteration 2 RMS(Cart)= 0.05041245 RMS(Int)= 0.00291275 Iteration 3 RMS(Cart)= 0.00300610 RMS(Int)= 0.00003287 Iteration 4 RMS(Cart)= 0.00000706 RMS(Int)= 0.00003247 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69146 -0.00035 0.00000 0.00495 0.00495 2.69641 R2 2.07164 -0.00008 0.00000 -0.00014 -0.00014 2.07151 R3 2.79919 -0.00022 0.00000 -0.00197 -0.00197 2.79722 R4 2.68917 0.00015 0.00000 -0.00138 -0.00138 2.68779 R5 2.06883 -0.00014 0.00000 -0.00082 -0.00082 2.06801 R6 2.80734 -0.00013 0.00000 0.00030 0.00030 2.80765 R7 2.62056 0.00031 0.00000 0.00002 0.00002 2.62058 R8 2.03851 -0.00007 0.00000 0.00198 0.00198 2.04050 R9 2.03326 0.00004 0.00000 -0.00233 -0.00233 2.03093 R10 2.28450 -0.00004 0.00000 -0.00001 -0.00001 2.28449 R11 2.61401 0.00014 0.00000 0.00347 0.00347 2.61748 R12 2.28181 0.00002 0.00000 -0.00040 -0.00040 2.28141 R13 2.60770 0.00007 0.00000 -0.00011 -0.00011 2.60758 R14 2.74436 -0.00005 0.00000 -0.00021 -0.00021 2.74415 R15 2.74582 0.00001 0.00000 0.00078 0.00078 2.74661 R16 2.06796 0.00005 0.00000 0.00074 0.00074 2.06869 R17 2.07220 0.00004 0.00000 -0.00228 -0.00228 2.06992 R18 2.06840 -0.00005 0.00000 0.00033 0.00033 2.06873 R19 2.06945 0.00000 0.00000 -0.00096 -0.00096 2.06849 R20 2.06861 -0.00008 0.00000 -0.00060 -0.00060 2.06801 R21 2.06869 0.00001 0.00000 0.00065 0.00065 2.06934 A1 2.08895 -0.00011 0.00000 0.00435 0.00432 2.09327 A2 2.14632 0.00044 0.00000 0.00496 0.00494 2.15126 A3 1.98541 -0.00026 0.00000 -0.00485 -0.00488 1.98053 A4 2.14933 0.00013 0.00000 0.00111 0.00107 2.15041 A5 2.07531 -0.00032 0.00000 -0.00289 -0.00292 2.07238 A6 1.99269 0.00011 0.00000 -0.00329 -0.00333 1.98936 A7 1.79886 0.00171 0.00000 0.02555 0.02551 1.82437 A8 2.20380 -0.00092 0.00000 -0.00993 -0.00997 2.19383 A9 2.27485 -0.00076 0.00000 -0.01397 -0.01401 2.26084 A10 1.81722 -0.00045 0.00000 -0.02592 -0.02592 1.79129 A11 2.19754 0.00010 0.00000 0.01148 0.01148 2.20902 A12 2.26196 0.00035 0.00000 0.01385 0.01385 2.27581 A13 2.28841 0.00009 0.00000 0.00262 0.00262 2.29102 A14 1.86873 -0.00017 0.00000 0.00055 0.00054 1.86927 A15 2.12460 0.00007 0.00000 -0.00355 -0.00356 2.12104 A16 2.25819 0.00002 0.00000 -0.00042 -0.00042 2.25777 A17 1.89545 0.00000 0.00000 -0.00165 -0.00165 1.89380 A18 2.12930 -0.00002 0.00000 0.00195 0.00194 2.13124 A19 2.03907 -0.00016 0.00000 -0.01254 -0.01254 2.02653 A20 2.03171 -0.00013 0.00000 -0.00132 -0.00132 2.03040 A21 1.87511 0.00013 0.00000 0.02740 0.02744 1.90255 A22 1.93625 0.00015 0.00000 -0.01238 -0.01240 1.92385 A23 1.80234 -0.00033 0.00000 -0.01674 -0.01676 1.78558 A24 1.93672 -0.00002 0.00000 -0.00559 -0.00556 1.93116 A25 1.95586 -0.00002 0.00000 0.00007 0.00013 1.95598 A26 1.95192 0.00008 0.00000 0.00726 0.00716 1.95908 A27 1.91146 -0.00003 0.00000 -0.01584 -0.01585 1.89561 A28 1.79136 -0.00025 0.00000 -0.00473 -0.00477 1.78659 A29 1.91078 0.00024 0.00000 0.01897 0.01899 1.92977 A30 1.95733 0.00004 0.00000 0.00131 0.00125 1.95858 A31 1.93189 -0.00004 0.00000 0.00010 0.00014 1.93203 A32 1.95561 0.00004 0.00000 0.00001 -0.00001 1.95560 D1 -2.36022 -0.00003 0.00000 0.01402 0.01403 -2.34619 D2 0.66877 0.00005 0.00000 0.00954 0.00956 0.67833 D3 1.17732 -0.00021 0.00000 0.00151 0.00149 1.17881 D4 -2.07688 -0.00013 0.00000 -0.00296 -0.00297 -2.07985 D5 0.02877 0.00022 0.00000 -0.02477 -0.02478 0.00398 D6 3.11183 -0.00005 0.00000 -0.03254 -0.03256 3.07927 D7 -2.73804 0.00003 0.00000 -0.03835 -0.03833 -2.77637 D8 0.34502 -0.00024 0.00000 -0.04612 -0.04611 0.29891 D9 1.01960 -0.00009 0.00000 -0.01692 -0.01693 1.00267 D10 -2.22692 0.00015 0.00000 -0.00231 -0.00228 -2.22920 D11 -2.52651 -0.00032 0.00000 -0.03260 -0.03263 -2.55914 D12 0.51016 -0.00008 0.00000 -0.01799 -0.01798 0.49219 D13 -0.40359 0.00010 0.00000 -0.11813 -0.11814 -0.52172 D14 2.76171 0.00013 0.00000 -0.11232 -0.11233 2.64937 D15 2.36846 -0.00009 0.00000 -0.13146 -0.13145 2.23701 D16 -0.74943 -0.00006 0.00000 -0.12566 -0.12564 -0.87508 D17 0.35243 0.00028 0.00000 0.01026 0.01023 0.36266 D18 -2.67077 0.00022 0.00000 0.01534 0.01533 -2.65544 D19 -2.67816 0.00003 0.00000 -0.00572 -0.00570 -2.68386 D20 0.58183 -0.00003 0.00000 -0.00063 -0.00061 0.58122 D21 3.12082 0.00000 0.00000 0.00177 0.00176 3.12258 D22 -0.07261 -0.00023 0.00000 -0.00487 -0.00486 -0.07747 D23 -3.11748 0.00005 0.00000 0.00879 0.00879 -3.10869 D24 0.04572 0.00008 0.00000 0.01411 0.01412 0.05983 D25 -1.54006 0.00000 0.00000 0.32997 0.32994 -1.21011 D26 0.57963 0.00014 0.00000 0.33319 0.33308 0.91270 D27 2.67333 0.00012 0.00000 0.32598 0.32612 2.99945 D28 1.05466 0.00009 0.00000 0.23920 0.23911 1.29378 D29 3.13683 -0.00001 0.00000 0.23097 0.23101 -2.91535 D30 -1.06648 0.00001 0.00000 0.23708 0.23713 -0.82935 Item Value Threshold Converged? Maximum Force 0.001708 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.560699 0.001800 NO RMS Displacement 0.130100 0.001200 NO Predicted change in Energy=-5.648799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802225 0.464445 -0.579284 2 6 0 0.071158 1.439101 -0.453777 3 6 0 -0.817112 2.181464 0.372573 4 6 0 -2.079817 1.729060 0.020450 5 1 0 -2.284176 0.189822 -1.524772 6 1 0 0.016362 1.441802 -1.546743 7 1 0 -3.032624 2.224871 0.057317 8 1 0 -0.525799 2.866615 1.154649 9 6 0 -1.285505 -0.697408 0.178451 10 6 0 1.406762 1.071029 0.082992 11 8 0 -1.013935 -0.828995 1.349082 12 8 0 2.093970 1.649929 0.889292 13 8 0 -1.215684 -1.761649 -0.705322 14 8 0 1.818898 -0.094729 -0.529548 15 6 0 -0.704347 -3.008713 -0.164876 16 6 0 3.096716 -0.634287 -0.095327 17 1 0 0.363089 -2.893563 0.048901 18 1 0 -1.252935 -3.281124 0.743223 19 1 0 -0.886196 -3.710474 -0.985171 20 1 0 2.968267 -1.082508 0.894998 21 1 0 3.308211 -1.383552 -0.864391 22 1 0 3.857449 0.152910 -0.068142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115484 0.000000 3 C 2.196505 1.422315 0.000000 4 C 1.426880 2.221635 1.386754 0.000000 5 H 1.096195 2.873209 3.117505 2.190599 0.000000 6 H 2.280014 1.094342 2.219359 2.632979 2.619239 7 H 2.240143 3.242239 2.238250 1.074722 2.684139 8 H 3.225865 2.231857 1.079785 2.235042 4.175692 9 C 1.480224 2.608624 2.923180 2.558054 2.164599 10 C 3.332288 1.485744 2.502506 3.548682 4.121220 11 O 2.452138 3.093863 3.170990 3.073274 3.303110 12 O 4.329252 2.437222 3.003985 4.263994 5.208434 13 O 2.305517 3.458907 4.107172 3.668585 2.370952 14 O 3.664379 2.326579 3.597697 4.339202 4.231626 15 C 3.666047 4.524149 5.219149 4.936877 3.817828 16 C 5.043913 3.685299 4.844114 5.691688 5.628186 17 H 4.044678 4.371486 5.220493 5.228503 4.357950 18 H 4.009992 5.046440 5.492467 5.129140 4.272555 19 H 4.293460 5.264697 6.046749 5.659022 4.178256 20 H 5.227252 4.070743 5.025489 5.844048 5.921340 21 H 5.441777 4.314451 5.590859 6.285073 5.846914 22 H 5.691241 4.017337 5.114761 6.143551 6.312107 6 7 8 9 10 6 H 0.000000 7 H 3.533061 0.000000 8 H 3.101862 2.810719 0.000000 9 C 3.040949 3.406877 3.772582 0.000000 10 C 2.174102 4.586955 2.847344 3.222542 0.000000 11 O 3.821497 3.881991 3.732776 1.208901 3.327589 12 O 3.208433 5.225390 2.900677 4.175660 1.207270 13 O 3.533840 4.446934 5.035500 1.385113 3.939889 14 O 2.577741 5.409456 4.135659 3.240648 1.379873 15 C 4.715514 5.732420 6.024326 2.407852 4.600273 16 C 3.988150 6.765123 5.190508 4.391219 2.407457 17 H 4.632676 6.142418 5.932322 2.749135 4.099805 18 H 5.400101 5.826984 6.204248 2.644923 5.143066 19 H 5.260791 6.397050 6.925807 3.254540 5.409380 20 H 4.587809 6.902981 5.279345 4.330857 2.781254 21 H 4.391413 7.353669 6.069602 4.760309 3.246230 22 H 4.312940 7.195961 5.298327 5.218604 2.621383 11 12 13 14 15 11 O 0.000000 12 O 4.001943 0.000000 13 O 2.265198 5.013529 0.000000 14 O 3.477548 2.265525 3.466728 0.000000 15 C 2.671906 5.535775 1.452143 3.871829 0.000000 16 C 4.361386 2.681906 4.498871 1.453441 4.482279 17 H 2.801626 4.934119 2.083893 3.207406 1.094706 18 H 2.537148 5.961409 2.099637 4.605347 1.095354 19 H 3.710522 6.413183 1.996196 4.538583 1.094724 20 H 4.016017 2.868909 4.530751 2.079925 4.280385 21 H 4.887529 3.708341 4.542454 1.997809 4.385327 22 H 5.167499 2.503519 5.459690 2.104735 5.551144 16 17 18 19 20 16 C 0.000000 17 H 3.549344 0.000000 18 H 5.160269 1.801061 0.000000 19 H 5.110610 1.815864 1.818291 0.000000 20 H 1.094598 3.283710 4.761880 5.029724 0.000000 21 H 1.094343 3.433362 5.195118 4.798146 1.817041 22 H 1.095049 4.637375 6.210228 6.186182 1.801261 21 22 21 H 0.000000 22 H 1.815596 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.516078 -1.137259 -0.594781 2 6 0 -0.597051 -1.236454 -0.605477 3 6 0 -0.153093 -2.341804 0.171752 4 6 0 1.201970 -2.440494 -0.106006 5 1 0 2.125447 -1.024314 -1.498969 6 1 0 -0.481799 -1.183215 -1.692431 7 1 0 1.855756 -3.293346 -0.090651 8 1 0 -0.751470 -2.894419 0.880623 9 6 0 1.487620 0.076154 0.252498 10 6 0 -1.686198 -0.378844 -0.070971 11 8 0 1.225101 0.225278 1.423091 12 8 0 -2.600376 -0.670102 0.661797 13 8 0 1.923530 1.131103 -0.532108 14 8 0 -1.534593 0.892761 -0.584866 15 6 0 1.948864 2.434918 0.106753 16 6 0 -2.493372 1.888350 -0.135381 17 1 0 0.920296 2.765949 0.282392 18 1 0 2.504537 2.384090 1.049326 19 1 0 2.457323 3.051498 -0.641390 20 1 0 -2.249909 2.167791 0.894563 21 1 0 -2.324626 2.710176 -0.838029 22 1 0 -3.513758 1.496062 -0.199059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1097071 0.8812237 0.5669778 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2116775748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999579 0.001361 0.002383 0.028870 Ang= 3.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150539329576 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9962 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 -0.002220321 0.000129071 -0.001200328 2 6 -0.002368666 0.002097615 0.001262589 3 6 0.001568545 0.003906819 0.001402610 4 6 0.003948811 -0.004575441 -0.002658159 5 1 -0.000857278 0.000222112 0.000266056 6 1 -0.000463397 -0.000506666 0.000196258 7 1 0.000245783 -0.000197153 -0.000025073 8 1 0.000356742 -0.000151517 0.000308403 9 6 -0.000093847 -0.000212674 0.000314003 10 6 -0.000954073 -0.001222618 -0.000606767 11 8 -0.000028224 0.000054666 -0.000051443 12 8 -0.000016707 0.000230106 0.000301665 13 8 0.000302347 0.000547147 0.000974357 14 8 0.000671701 0.000919025 0.000536916 15 6 0.000019656 -0.000375944 -0.000372793 16 6 -0.000320297 -0.000655828 -0.000367198 17 1 -0.000056205 0.000221037 -0.000209017 18 1 -0.000119374 0.000124941 -0.000218290 19 1 0.000096958 -0.000429433 0.000164641 20 1 0.000010101 -0.000026778 0.000037603 21 1 0.000451796 -0.000363788 0.000013211 22 1 -0.000174051 0.000265301 -0.000069241 ------------------------------------------------------------------- Cartesian Forces: Max 0.004575441 RMS 0.001172760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005519909 RMS 0.001021256 Search for a saddle point. Step number 27 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 21 22 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.18247 -0.00193 0.00025 0.00043 0.00385 Eigenvalues --- 0.01294 0.01487 0.01667 0.01930 0.02465 Eigenvalues --- 0.03487 0.04971 0.05351 0.05416 0.06008 Eigenvalues --- 0.06027 0.06052 0.06122 0.06382 0.08398 Eigenvalues --- 0.08812 0.09301 0.09692 0.11231 0.11382 Eigenvalues --- 0.12272 0.12819 0.13848 0.14354 0.14428 Eigenvalues --- 0.14565 0.14975 0.14982 0.17100 0.17567 Eigenvalues --- 0.18342 0.21681 0.21952 0.25606 0.25838 Eigenvalues --- 0.25930 0.26271 0.26351 0.26786 0.26938 Eigenvalues --- 0.27550 0.27669 0.27716 0.30793 0.35804 Eigenvalues --- 0.36499 0.42430 0.43721 0.49891 0.50543 Eigenvalues --- 0.52438 0.58205 0.70638 0.90482 0.91001 Eigenvectors required to have negative eigenvalues: D3 D4 A7 D9 D10 1 0.31872 0.30970 -0.30313 0.30152 0.29983 A10 R1 R4 A12 A9 1 -0.29733 0.27096 0.24234 0.20790 0.20240 RFO step: Lambda0=2.490739992D-05 Lambda=-1.95151757D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14530619 RMS(Int)= 0.03623585 Iteration 2 RMS(Cart)= 0.09882443 RMS(Int)= 0.00568172 Iteration 3 RMS(Cart)= 0.00770718 RMS(Int)= 0.00005993 Iteration 4 RMS(Cart)= 0.00003860 RMS(Int)= 0.00005740 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69641 -0.00068 0.00000 -0.01633 -0.01633 2.68008 R2 2.07151 0.00009 0.00000 -0.00052 -0.00052 2.07099 R3 2.79722 0.00041 0.00000 0.00282 0.00282 2.80004 R4 2.68779 -0.00312 0.00000 -0.00006 -0.00006 2.68772 R5 2.06801 -0.00017 0.00000 -0.00333 -0.00333 2.06467 R6 2.80765 -0.00014 0.00000 0.00137 0.00137 2.80902 R7 2.62058 0.00110 0.00000 0.00318 0.00318 2.62377 R8 2.04050 0.00022 0.00000 -0.00499 -0.00499 2.03550 R9 2.03093 -0.00031 0.00000 0.00350 0.00350 2.03443 R10 2.28449 -0.00006 0.00000 0.00069 0.00069 2.28518 R11 2.61748 -0.00027 0.00000 -0.00401 -0.00401 2.61347 R12 2.28141 0.00030 0.00000 0.00197 0.00197 2.28338 R13 2.60758 0.00001 0.00000 -0.00549 -0.00549 2.60209 R14 2.74415 0.00014 0.00000 0.00076 0.00076 2.74491 R15 2.74661 0.00015 0.00000 0.00109 0.00109 2.74770 R16 2.06869 -0.00007 0.00000 0.00026 0.00026 2.06896 R17 2.06992 -0.00015 0.00000 0.00003 0.00003 2.06995 R18 2.06873 0.00014 0.00000 -0.00033 -0.00033 2.06840 R19 2.06849 0.00004 0.00000 0.00157 0.00157 2.07006 R20 2.06801 0.00033 0.00000 0.00043 0.00043 2.06844 R21 2.06934 0.00007 0.00000 0.00013 0.00013 2.06947 A1 2.09327 -0.00036 0.00000 -0.00457 -0.00470 2.08857 A2 2.15126 -0.00047 0.00000 -0.01649 -0.01664 2.13461 A3 1.98053 0.00070 0.00000 0.01140 0.01122 1.99175 A4 2.15041 -0.00027 0.00000 -0.00704 -0.00705 2.14336 A5 2.07238 0.00026 0.00000 0.00444 0.00443 2.07681 A6 1.98936 0.00025 0.00000 -0.00009 -0.00010 1.98926 A7 1.82437 -0.00368 0.00000 -0.05446 -0.05456 1.76981 A8 2.19383 0.00152 0.00000 0.01767 0.01760 2.21142 A9 2.26084 0.00210 0.00000 0.03463 0.03451 2.29535 A10 1.79129 0.00552 0.00000 0.05172 0.05170 1.84299 A11 2.20902 -0.00283 0.00000 -0.02549 -0.02551 2.18351 A12 2.27581 -0.00263 0.00000 -0.02487 -0.02489 2.25092 A13 2.29102 -0.00001 0.00000 -0.00218 -0.00218 2.28884 A14 1.86927 -0.00007 0.00000 0.00001 0.00000 1.86927 A15 2.12104 0.00010 0.00000 0.00173 0.00172 2.12276 A16 2.25777 -0.00054 0.00000 -0.01820 -0.01825 2.23952 A17 1.89380 0.00063 0.00000 0.01646 0.01641 1.91021 A18 2.13124 -0.00009 0.00000 0.00127 0.00122 2.13246 A19 2.02653 0.00091 0.00000 0.00321 0.00321 2.02974 A20 2.03040 0.00092 0.00000 0.00149 0.00149 2.03189 A21 1.90255 -0.00047 0.00000 -0.01086 -0.01086 1.89169 A22 1.92385 -0.00033 0.00000 0.00185 0.00185 1.92570 A23 1.78558 0.00080 0.00000 0.00640 0.00640 1.79198 A24 1.93116 0.00027 0.00000 0.00381 0.00381 1.93497 A25 1.95598 -0.00008 0.00000 0.00082 0.00083 1.95682 A26 1.95908 -0.00018 0.00000 -0.00233 -0.00233 1.95675 A27 1.89561 -0.00001 0.00000 -0.00073 -0.00074 1.89488 A28 1.78659 0.00088 0.00000 0.00450 0.00450 1.79109 A29 1.92977 -0.00065 0.00000 -0.00570 -0.00570 1.92407 A30 1.95858 -0.00019 0.00000 -0.00221 -0.00221 1.95637 A31 1.93203 0.00005 0.00000 0.00169 0.00169 1.93372 A32 1.95560 -0.00006 0.00000 0.00229 0.00229 1.95789 D1 -2.34619 -0.00067 0.00000 -0.01976 -0.01969 -2.36589 D2 0.67833 -0.00024 0.00000 -0.00934 -0.00925 0.66908 D3 1.17881 -0.00042 0.00000 0.00842 0.00834 1.18715 D4 -2.07985 0.00001 0.00000 0.01885 0.01878 -2.06107 D5 0.00398 -0.00023 0.00000 -0.09773 -0.09778 -0.09380 D6 3.07927 -0.00002 0.00000 -0.10535 -0.10540 2.97387 D7 -2.77637 0.00020 0.00000 -0.06846 -0.06841 -2.84478 D8 0.29891 0.00041 0.00000 -0.07608 -0.07603 0.22289 D9 1.00267 0.00010 0.00000 0.03702 0.03689 1.03955 D10 -2.22920 -0.00043 0.00000 0.01497 0.01509 -2.21411 D11 -2.55914 0.00081 0.00000 0.02952 0.02941 -2.52973 D12 0.49219 0.00028 0.00000 0.00748 0.00761 0.49980 D13 -0.52172 -0.00011 0.00000 -0.35724 -0.35719 -0.87891 D14 2.64937 -0.00003 0.00000 -0.33898 -0.33902 2.31036 D15 2.23701 0.00042 0.00000 -0.36583 -0.36580 1.87121 D16 -0.87508 0.00050 0.00000 -0.34757 -0.34762 -1.22270 D17 0.36266 -0.00011 0.00000 0.00521 0.00509 0.36776 D18 -2.65544 -0.00058 0.00000 -0.00607 -0.00617 -2.66162 D19 -2.68386 0.00050 0.00000 0.02995 0.03005 -2.65381 D20 0.58122 0.00003 0.00000 0.01866 0.01878 0.60000 D21 3.12258 -0.00022 0.00000 -0.04390 -0.04389 3.07869 D22 -0.07747 -0.00004 0.00000 -0.05079 -0.05080 -0.12827 D23 -3.10869 0.00003 0.00000 0.02396 0.02387 -3.08482 D24 0.05983 0.00012 0.00000 0.04105 0.04114 0.10097 D25 -1.21011 0.00007 0.00000 -0.07686 -0.07687 -1.28699 D26 0.91270 -0.00011 0.00000 -0.07798 -0.07798 0.83472 D27 2.99945 -0.00004 0.00000 -0.07632 -0.07631 2.92314 D28 1.29378 -0.00020 0.00000 -0.02695 -0.02695 1.26683 D29 -2.91535 0.00003 0.00000 -0.02752 -0.02752 -2.94286 D30 -0.82935 0.00015 0.00000 -0.02500 -0.02501 -0.85436 Item Value Threshold Converged? Maximum Force 0.005520 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.755041 0.001800 NO RMS Displacement 0.229935 0.001200 NO Predicted change in Energy=-9.044324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.756868 0.454581 -0.585106 2 6 0 0.055812 1.533699 -0.478161 3 6 0 -0.809862 2.209430 0.425655 4 6 0 -2.043140 1.677086 0.074385 5 1 0 -2.285098 0.201259 -1.511305 6 1 0 -0.048059 1.606206 -1.563371 7 1 0 -3.021186 2.118032 0.163878 8 1 0 -0.517295 2.862404 1.230804 9 6 0 -1.186295 -0.713765 0.125457 10 6 0 1.422145 1.162312 -0.025613 11 8 0 -0.796990 -0.840618 1.263292 12 8 0 2.251171 1.862128 0.506360 13 8 0 -1.239412 -1.785842 -0.746604 14 8 0 1.673999 -0.150167 -0.357287 15 6 0 -0.650725 -3.027668 -0.276287 16 6 0 2.948215 -0.695453 0.082270 17 1 0 0.438936 -2.923779 -0.299353 18 1 0 -0.999646 -3.254571 0.736928 19 1 0 -1.010790 -3.756733 -1.008994 20 1 0 2.907021 -0.848087 1.166229 21 1 0 3.004913 -1.641784 -0.464840 22 1 0 3.763679 -0.014625 -0.183760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.112283 0.000000 3 C 2.235610 1.422282 0.000000 4 C 1.418238 2.175193 1.388437 0.000000 5 H 1.095921 2.884899 3.156087 2.179684 0.000000 6 H 2.281067 1.092578 2.213695 2.582173 2.642144 7 H 2.219583 3.197120 2.228640 1.076576 2.649922 8 H 3.260626 2.239301 1.077142 2.251774 4.210224 9 C 1.481717 2.637855 2.962581 2.540268 2.173390 10 C 3.304548 1.486470 2.506382 3.504739 4.107865 11 O 2.452648 3.065503 3.163003 3.050447 3.316377 12 O 4.385985 2.428323 3.081729 4.319948 5.235188 13 O 2.305068 3.573376 4.185797 3.648544 2.372086 14 O 3.491198 2.338492 3.514293 4.164411 4.138804 15 C 3.666739 4.620175 5.286325 4.918994 3.823926 16 C 4.889353 3.694482 4.762289 5.526539 5.543567 17 H 4.039372 4.477485 5.332444 5.241025 4.319149 18 H 4.009859 5.051531 5.476150 5.084200 4.318529 19 H 4.297846 5.422923 6.139519 5.636120 4.188302 20 H 5.149366 4.062796 4.869504 5.663278 5.935352 21 H 5.204206 4.333713 5.493390 6.065353 5.698781 22 H 5.554968 4.028928 5.122019 6.053733 6.196506 6 7 8 9 10 6 H 0.000000 7 H 3.476325 0.000000 8 H 3.099295 2.821683 0.000000 9 C 3.087067 3.374518 3.802412 0.000000 10 C 2.173302 4.548901 2.868854 3.216589 0.000000 11 O 3.812855 3.861265 3.713711 1.209264 3.255390 12 O 3.104150 5.289663 3.031464 4.312365 1.208314 13 O 3.686789 4.386790 5.102723 1.382990 4.036747 14 O 2.739519 5.240334 4.049615 2.954990 1.376967 15 C 4.846913 5.682522 6.081288 2.408813 4.681405 16 C 4.121095 6.599705 5.097767 4.134776 2.406620 17 H 4.728178 6.132445 6.060996 2.775969 4.211624 18 H 5.461139 5.768871 6.155807 2.620006 5.094644 19 H 5.476796 6.319034 7.005227 3.252297 5.575232 20 H 4.712405 6.704193 5.049539 4.225693 2.768943 21 H 4.590952 7.130594 5.963963 4.333116 3.249774 22 H 4.365750 7.120638 5.348367 5.008659 2.625448 11 12 13 14 15 11 O 0.000000 12 O 4.143557 0.000000 13 O 2.264701 5.202094 0.000000 14 O 3.034597 2.264585 3.363772 0.000000 15 C 2.678598 5.739655 1.452543 3.700123 0.000000 16 C 3.929687 2.684576 4.405927 1.454020 4.303504 17 H 2.882522 5.180567 2.076484 3.036719 1.094845 18 H 2.478972 6.066431 2.101314 4.240638 1.095370 19 H 3.703070 6.671454 2.001382 4.543141 1.094552 20 H 3.705289 2.865455 4.661675 2.080513 4.414632 21 H 4.252384 3.713322 4.256105 2.001954 3.914066 22 H 4.855505 2.507220 5.337127 2.101249 5.345460 16 17 18 19 20 16 C 0.000000 17 H 3.377506 0.000000 18 H 4.750080 1.803558 0.000000 19 H 5.122110 1.816345 1.816738 0.000000 20 H 1.095427 3.542297 4.608417 5.342383 0.000000 21 H 1.094571 2.873175 4.481274 4.571103 1.816570 22 H 1.095117 4.419327 5.833882 6.122086 1.803051 21 22 21 H 0.000000 22 H 1.817245 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.170356 -1.470926 -0.528206 2 6 0 -0.915055 -1.140964 -0.590865 3 6 0 -0.759460 -2.241971 0.295960 4 6 0 0.554882 -2.612703 0.045324 5 1 0 1.816213 -1.586262 -1.406050 6 1 0 -0.788148 -1.229515 -1.672429 7 1 0 1.016161 -3.580332 0.144976 8 1 0 -1.468639 -2.580482 1.032649 9 6 0 1.415484 -0.231021 0.245120 10 6 0 -1.764888 0.005246 -0.174235 11 8 0 1.099862 0.080448 1.370148 12 8 0 -2.891538 -0.017080 0.261867 13 8 0 2.213647 0.584510 -0.536229 14 8 0 -1.093992 1.183850 -0.412628 15 6 0 2.512346 1.899839 0.002818 16 6 0 -1.761417 2.404874 0.009057 17 1 0 1.613019 2.518893 -0.078848 18 1 0 2.836961 1.819017 1.045857 19 1 0 3.315453 2.251246 -0.652601 20 1 0 -1.726029 2.462010 1.102420 21 1 0 -1.155440 3.184209 -0.463716 22 1 0 -2.796875 2.413150 -0.347370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1412514 0.9018111 0.5684901 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1435366699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991641 0.009968 0.014326 0.127840 Ang= 14.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.149142104189 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9962 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 0.004718031 -0.001410958 -0.000103344 2 6 0.002440808 -0.002269242 -0.000451779 3 6 -0.001963092 -0.005437988 -0.002988155 4 6 -0.006139244 0.008133404 0.005911305 5 1 0.000280517 -0.000524606 0.000062553 6 1 0.000385519 -0.000439423 -0.000926526 7 1 -0.000552008 0.000731408 -0.000038177 8 1 -0.000907508 0.000180924 -0.000449957 9 6 0.000150072 0.000675569 0.000599135 10 6 0.002133349 0.001074826 -0.001399977 11 8 -0.000991344 -0.000197331 0.000211492 12 8 -0.000431402 -0.000577020 0.001212945 13 8 0.000877746 -0.000384428 -0.000883454 14 8 0.000179847 0.000641423 -0.000621444 15 6 -0.000239266 -0.000014255 -0.000155262 16 6 0.000154674 -0.000139611 0.000045537 17 1 -0.000144991 0.000018628 0.000051952 18 1 -0.000038751 -0.000037591 0.000052989 19 1 0.000025941 -0.000068403 0.000048593 20 1 -0.000079102 -0.000106250 -0.000165865 21 1 0.000042468 0.000165322 0.000042891 22 1 0.000097735 -0.000014397 -0.000055451 ------------------------------------------------------------------- Cartesian Forces: Max 0.008133404 RMS 0.001885004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008510587 RMS 0.001724318 Search for a saddle point. Step number 28 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18214 0.00020 0.00029 0.00172 0.00421 Eigenvalues --- 0.01294 0.01488 0.01675 0.01934 0.02463 Eigenvalues --- 0.03489 0.04975 0.05356 0.05553 0.06008 Eigenvalues --- 0.06028 0.06053 0.06128 0.06405 0.08402 Eigenvalues --- 0.08797 0.09306 0.09740 0.11232 0.11385 Eigenvalues --- 0.12301 0.12818 0.13848 0.14355 0.14436 Eigenvalues --- 0.14571 0.14976 0.14986 0.17450 0.17720 Eigenvalues --- 0.18354 0.21682 0.21952 0.25610 0.25839 Eigenvalues --- 0.25931 0.26271 0.26351 0.26787 0.26939 Eigenvalues --- 0.27550 0.27711 0.27749 0.30854 0.35805 Eigenvalues --- 0.36499 0.42433 0.43720 0.49896 0.50546 Eigenvalues --- 0.52462 0.58297 0.70640 0.90483 0.91001 Eigenvectors required to have negative eigenvalues: D3 D4 A7 D9 D10 1 -0.31858 -0.30919 0.30633 -0.30216 -0.30088 A10 R1 R4 A12 A9 1 0.29365 -0.26956 -0.24187 -0.20639 -0.20414 RFO step: Lambda0=1.099430556D-04 Lambda=-2.41734819D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13227391 RMS(Int)= 0.01020130 Iteration 2 RMS(Cart)= 0.02063448 RMS(Int)= 0.00017948 Iteration 3 RMS(Cart)= 0.00032425 RMS(Int)= 0.00002178 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68008 0.00266 0.00000 0.01112 0.01112 2.69121 R2 2.07099 -0.00007 0.00000 -0.00011 -0.00011 2.07088 R3 2.80004 -0.00017 0.00000 -0.00165 -0.00165 2.79839 R4 2.68772 0.00526 0.00000 0.00014 0.00014 2.68786 R5 2.06467 0.00085 0.00000 0.00289 0.00289 2.06756 R6 2.80902 0.00138 0.00000 -0.00023 -0.00023 2.80879 R7 2.62377 -0.00229 0.00000 -0.00190 -0.00190 2.62187 R8 2.03550 -0.00047 0.00000 0.00293 0.00293 2.03843 R9 2.03443 0.00080 0.00000 -0.00177 -0.00177 2.03266 R10 2.28518 -0.00010 0.00000 -0.00071 -0.00071 2.28446 R11 2.61347 0.00092 0.00000 0.00219 0.00219 2.61566 R12 2.28338 -0.00010 0.00000 -0.00076 -0.00076 2.28263 R13 2.60209 -0.00027 0.00000 0.00217 0.00217 2.60426 R14 2.74491 -0.00007 0.00000 -0.00082 -0.00082 2.74409 R15 2.74770 0.00018 0.00000 -0.00086 -0.00086 2.74684 R16 2.06896 -0.00014 0.00000 -0.00064 -0.00064 2.06831 R17 2.06995 0.00007 0.00000 0.00020 0.00020 2.07015 R18 2.06840 0.00000 0.00000 0.00022 0.00022 2.06862 R19 2.07006 -0.00015 0.00000 -0.00105 -0.00105 2.06901 R20 2.06844 -0.00016 0.00000 -0.00025 -0.00025 2.06819 R21 2.06947 0.00008 0.00000 0.00042 0.00042 2.06989 A1 2.08857 0.00106 0.00000 0.00325 0.00323 2.09180 A2 2.13461 -0.00025 0.00000 0.00701 0.00699 2.14160 A3 1.99175 -0.00090 0.00000 -0.00582 -0.00585 1.98589 A4 2.14336 -0.00019 0.00000 0.00232 0.00232 2.14568 A5 2.07681 0.00080 0.00000 -0.00019 -0.00019 2.07662 A6 1.98926 -0.00106 0.00000 -0.00151 -0.00151 1.98775 A7 1.76981 0.00631 0.00000 0.03408 0.03404 1.80385 A8 2.21142 -0.00225 0.00000 -0.01003 -0.01006 2.20136 A9 2.29535 -0.00384 0.00000 -0.02222 -0.02227 2.27308 A10 1.84299 -0.00851 0.00000 -0.03182 -0.03183 1.81116 A11 2.18351 0.00473 0.00000 0.01623 0.01622 2.19972 A12 2.25092 0.00371 0.00000 0.01476 0.01475 2.26567 A13 2.28884 0.00003 0.00000 0.00024 0.00024 2.28908 A14 1.86927 -0.00030 0.00000 -0.00064 -0.00064 1.86863 A15 2.12276 0.00024 0.00000 0.00058 0.00058 2.12335 A16 2.23952 0.00037 0.00000 0.00954 0.00953 2.24904 A17 1.91021 -0.00024 0.00000 -0.00773 -0.00774 1.90247 A18 2.13246 -0.00014 0.00000 -0.00140 -0.00142 2.13104 A19 2.02974 0.00020 0.00000 0.00190 0.00190 2.03164 A20 2.03189 0.00037 0.00000 0.00090 0.00090 2.03279 A21 1.89169 -0.00004 0.00000 0.00106 0.00106 1.89275 A22 1.92570 -0.00002 0.00000 0.00003 0.00003 1.92573 A23 1.79198 0.00015 0.00000 0.00089 0.00089 1.79287 A24 1.93497 -0.00002 0.00000 0.00008 0.00008 1.93505 A25 1.95682 0.00001 0.00000 -0.00116 -0.00116 1.95565 A26 1.95675 -0.00006 0.00000 -0.00076 -0.00076 1.95598 A27 1.89488 -0.00004 0.00000 0.00055 0.00055 1.89543 A28 1.79109 -0.00002 0.00000 0.00058 0.00058 1.79167 A29 1.92407 0.00011 0.00000 0.00049 0.00049 1.92456 A30 1.95637 -0.00005 0.00000 0.00012 0.00012 1.95648 A31 1.93372 0.00009 0.00000 0.00004 0.00004 1.93375 A32 1.95789 -0.00009 0.00000 -0.00165 -0.00165 1.95625 D1 -2.36589 0.00112 0.00000 0.00683 0.00684 -2.35904 D2 0.66908 0.00051 0.00000 -0.00036 -0.00034 0.66873 D3 1.18715 0.00158 0.00000 -0.00462 -0.00464 1.18251 D4 -2.06107 0.00097 0.00000 -0.01181 -0.01182 -2.07289 D5 -0.09380 0.00101 0.00000 0.08828 0.08826 -0.00554 D6 2.97387 0.00062 0.00000 0.09128 0.09126 3.06513 D7 -2.84478 0.00103 0.00000 0.07564 0.07566 -2.76913 D8 0.22289 0.00063 0.00000 0.07864 0.07866 0.30154 D9 1.03955 -0.00051 0.00000 -0.02304 -0.02310 1.01645 D10 -2.21411 0.00117 0.00000 -0.00854 -0.00848 -2.22258 D11 -2.52973 -0.00198 0.00000 -0.02171 -0.02177 -2.55150 D12 0.49980 -0.00030 0.00000 -0.00721 -0.00715 0.49264 D13 -0.87891 0.00183 0.00000 0.22724 0.22725 -0.65166 D14 2.31036 0.00198 0.00000 0.21758 0.21756 2.52792 D15 1.87121 0.00064 0.00000 0.22933 0.22934 2.10055 D16 -1.22270 0.00079 0.00000 0.21967 0.21965 -1.00305 D17 0.36776 0.00155 0.00000 0.00053 0.00047 0.36823 D18 -2.66162 0.00215 0.00000 0.00816 0.00810 -2.65351 D19 -2.65381 -0.00046 0.00000 -0.01648 -0.01643 -2.67024 D20 0.60000 0.00015 0.00000 -0.00885 -0.00880 0.59120 D21 3.07869 0.00065 0.00000 0.02732 0.02732 3.10601 D22 -0.12827 0.00029 0.00000 0.02996 0.02996 -0.09831 D23 -3.08482 -0.00016 0.00000 -0.01414 -0.01417 -3.09899 D24 0.10097 -0.00003 0.00000 -0.02347 -0.02344 0.07753 D25 -1.28699 0.00009 0.00000 -0.00516 -0.00516 -1.29214 D26 0.83472 0.00002 0.00000 -0.00436 -0.00436 0.83036 D27 2.92314 0.00002 0.00000 -0.00474 -0.00474 2.91840 D28 1.26683 0.00018 0.00000 0.01247 0.01247 1.27930 D29 -2.94286 0.00009 0.00000 0.01314 0.01314 -2.92972 D30 -0.85436 0.00003 0.00000 0.01177 0.01177 -0.84259 Item Value Threshold Converged? Maximum Force 0.008511 0.000450 NO RMS Force 0.001724 0.000300 NO Maximum Displacement 0.505960 0.001800 NO RMS Displacement 0.146459 0.001200 NO Predicted change in Energy=-1.438444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.789153 0.462246 -0.584580 2 6 0 0.064837 1.475424 -0.459474 3 6 0 -0.818526 2.192595 0.394007 4 6 0 -2.070139 1.713138 0.035457 5 1 0 -2.287325 0.194614 -1.523258 6 1 0 -0.004414 1.509087 -1.550868 7 1 0 -3.031673 2.192646 0.085706 8 1 0 -0.530665 2.863889 1.187778 9 6 0 -1.261177 -0.701191 0.164126 10 6 0 1.411808 1.103455 0.047022 11 8 0 -0.977867 -0.833768 1.331844 12 8 0 2.153040 1.733797 0.762774 13 8 0 -1.203474 -1.762552 -0.722469 14 8 0 1.763873 -0.123176 -0.473202 15 6 0 -0.665295 -3.007918 -0.204741 16 6 0 3.037704 -0.670600 -0.036708 17 1 0 0.419237 -2.900914 -0.103350 18 1 0 -1.125434 -3.249804 0.759539 19 1 0 -0.936180 -3.729326 -0.982227 20 1 0 2.934155 -1.014003 0.997749 21 1 0 3.192923 -1.500936 -0.732583 22 1 0 3.824271 0.087342 -0.117966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.116474 0.000000 3 C 2.212206 1.422355 0.000000 4 C 1.424125 2.204448 1.387434 0.000000 5 H 1.095864 2.881801 3.134518 2.186933 0.000000 6 H 2.283611 1.094106 2.216416 2.612524 2.634442 7 H 2.233254 3.224904 2.234518 1.075639 2.671133 8 H 3.239281 2.235151 1.078691 2.240994 4.190537 9 C 1.480846 2.623899 2.936457 2.549503 2.168574 10 C 3.325090 1.486349 2.506196 3.534941 4.120117 11 O 2.451635 3.102970 3.172349 3.059478 3.305125 12 O 4.355811 2.433359 3.029305 4.285401 5.226075 13 O 2.304725 3.487444 4.127698 3.661418 2.376235 14 O 3.602654 2.332903 3.575421 4.281406 4.197120 15 C 3.667338 4.549543 5.237109 4.931496 3.824353 16 C 4.988191 3.690812 4.822231 5.637152 5.595923 17 H 4.052087 4.405084 5.265288 5.244592 4.350162 18 H 4.003310 5.023000 5.463288 5.103681 4.292454 19 H 4.295924 5.325855 6.080873 5.651722 4.185166 20 H 5.195451 4.068628 4.972865 5.779815 5.922844 21 H 5.356965 4.326457 5.568043 6.214498 5.790784 22 H 5.645247 4.022033 5.123454 6.116439 6.271998 6 7 8 9 10 6 H 0.000000 7 H 3.508550 0.000000 8 H 3.100421 2.814281 0.000000 9 C 3.066918 3.393391 3.780385 0.000000 10 C 2.173356 4.575190 2.858960 3.227276 0.000000 11 O 3.840131 3.863956 3.727387 1.208886 3.333789 12 O 3.171441 5.248830 2.942789 4.236085 1.207913 13 O 3.581565 4.431597 5.050314 1.384149 3.955479 14 O 2.636757 5.354687 4.116591 3.145030 1.378117 15 C 4.759428 5.721011 6.036170 2.410835 4.613148 16 C 4.037103 6.711967 5.169646 4.303678 2.407866 17 H 4.660783 6.155394 5.983501 2.781028 4.128290 18 H 5.407560 5.805864 6.157466 2.620758 5.088826 19 H 5.350935 6.371917 6.952975 3.254128 5.470665 20 H 4.636444 6.834144 5.203761 4.288774 2.775796 21 H 4.466855 7.284075 6.050173 4.613316 3.250078 22 H 4.328210 7.174801 5.327255 5.153944 2.622915 11 12 13 14 15 11 O 0.000000 12 O 4.088864 0.000000 13 O 2.265776 5.069180 0.000000 14 O 3.358612 2.264384 3.399240 0.000000 15 C 2.680620 5.600264 1.452107 3.780828 0.000000 16 C 4.245512 2.683827 4.432856 1.453563 4.382179 17 H 2.878329 5.023623 2.076624 3.108161 1.094504 18 H 2.487276 5.965290 2.101037 4.432105 1.095478 19 H 3.706875 6.514140 2.001780 4.533620 1.094666 20 H 3.930397 2.866314 4.543066 2.080103 4.286924 21 H 4.701326 3.712270 4.404186 2.001920 4.175579 22 H 5.100091 2.505899 5.391266 2.101369 5.453840 16 17 18 19 20 16 C 0.000000 17 H 3.440220 0.000000 18 H 4.961655 1.803416 0.000000 19 H 5.103093 1.815447 1.816455 0.000000 20 H 1.094874 3.331315 4.640670 5.125697 0.000000 21 H 1.094437 3.170048 4.892155 4.698673 1.816071 22 H 1.095339 4.530358 6.033751 6.162451 1.802800 21 22 21 H 0.000000 22 H 1.816310 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.423792 -1.243047 -0.578699 2 6 0 -0.692464 -1.223368 -0.601825 3 6 0 -0.331591 -2.332747 0.211896 4 6 0 1.017041 -2.506872 -0.063498 5 1 0 2.054067 -1.196194 -1.473951 6 1 0 -0.571467 -1.218858 -1.689211 7 1 0 1.618176 -3.398067 -0.025950 8 1 0 -0.964555 -2.824652 0.933673 9 6 0 1.476282 -0.019165 0.253324 10 6 0 -1.720923 -0.271364 -0.106655 11 8 0 1.211477 0.162482 1.418780 12 8 0 -2.723445 -0.500676 0.526922 13 8 0 2.004274 0.986990 -0.537083 14 8 0 -1.394926 0.999999 -0.526855 15 6 0 2.103984 2.301440 0.071927 16 6 0 -2.269477 2.073070 -0.083544 17 1 0 1.100023 2.733509 0.129527 18 1 0 2.554320 2.226480 1.067744 19 1 0 2.745357 2.844228 -0.629725 20 1 0 -2.085421 2.256750 0.980003 21 1 0 -1.952148 2.914294 -0.707595 22 1 0 -3.317246 1.804469 -0.256175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1135391 0.8934318 0.5677867 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8011447539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995806 -0.008335 -0.009865 -0.090579 Ang= -10.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150530833647 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9962 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 -0.000141425 0.000308836 -0.000015857 2 6 -0.000449327 0.000249469 0.000694833 3 6 0.000492191 0.000158535 -0.000438330 4 6 0.000226556 -0.000099288 -0.000073231 5 1 -0.000202286 -0.000066350 0.000110818 6 1 -0.000277930 -0.000789339 -0.000013830 7 1 0.000045102 0.000050815 -0.000053666 8 1 -0.000006204 -0.000022014 0.000049880 9 6 0.000180119 -0.000154068 -0.000304748 10 6 0.000182478 0.000479431 -0.000296306 11 8 0.000013101 0.000000445 0.000076340 12 8 -0.000307527 -0.000242821 0.000554284 13 8 0.000174826 0.000133962 -0.000034798 14 8 -0.000054104 -0.000009606 -0.000293432 15 6 -0.000071728 -0.000018763 0.000058250 16 6 0.000019392 -0.000062828 0.000019147 17 1 0.000064042 0.000032265 0.000001839 18 1 0.000002985 -0.000010090 0.000007704 19 1 -0.000012065 0.000042079 -0.000006674 20 1 0.000036029 0.000029486 0.000008530 21 1 0.000027345 0.000009927 -0.000084240 22 1 0.000058430 -0.000020083 0.000033487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789339 RMS 0.000223566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000669072 RMS 0.000219532 Search for a saddle point. Step number 29 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18222 0.00010 0.00023 0.00153 0.00438 Eigenvalues --- 0.01294 0.01490 0.01681 0.01936 0.02464 Eigenvalues --- 0.03491 0.04978 0.05356 0.05607 0.06008 Eigenvalues --- 0.06028 0.06053 0.06130 0.06417 0.08415 Eigenvalues --- 0.08808 0.09312 0.09768 0.11232 0.11385 Eigenvalues --- 0.12316 0.12822 0.13855 0.14362 0.14437 Eigenvalues --- 0.14593 0.14977 0.14988 0.17486 0.17807 Eigenvalues --- 0.18364 0.21683 0.21952 0.25612 0.25839 Eigenvalues --- 0.25931 0.26272 0.26351 0.26788 0.26939 Eigenvalues --- 0.27550 0.27712 0.27767 0.30858 0.35806 Eigenvalues --- 0.36499 0.42434 0.43722 0.49909 0.50548 Eigenvalues --- 0.52474 0.58313 0.70695 0.90483 0.91001 Eigenvectors required to have negative eigenvalues: D3 D4 A7 D9 D10 1 0.31845 0.30982 -0.30662 0.30320 0.30038 A10 R1 R4 A12 A9 1 -0.29311 0.26933 0.24191 0.20594 0.20453 RFO step: Lambda0=5.604464152D-07 Lambda=-6.13717747D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11790968 RMS(Int)= 0.01870816 Iteration 2 RMS(Cart)= 0.04538063 RMS(Int)= 0.00112877 Iteration 3 RMS(Cart)= 0.00156169 RMS(Int)= 0.00002603 Iteration 4 RMS(Cart)= 0.00000177 RMS(Int)= 0.00002601 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69121 -0.00019 0.00000 -0.00094 -0.00094 2.69026 R2 2.07088 0.00001 0.00000 0.00199 0.00199 2.07287 R3 2.79839 0.00000 0.00000 0.00117 0.00117 2.79957 R4 2.68786 -0.00067 0.00000 0.00153 0.00153 2.68939 R5 2.06756 0.00001 0.00000 0.00015 0.00015 2.06772 R6 2.80879 -0.00010 0.00000 -0.00197 -0.00197 2.80682 R7 2.62187 -0.00027 0.00000 -0.00325 -0.00325 2.61862 R8 2.03843 0.00002 0.00000 -0.00020 -0.00020 2.03823 R9 2.03266 -0.00002 0.00000 0.00033 0.00033 2.03300 R10 2.28446 0.00008 0.00000 -0.00002 -0.00002 2.28444 R11 2.61566 -0.00015 0.00000 -0.00078 -0.00078 2.61488 R12 2.28263 0.00001 0.00000 -0.00134 -0.00134 2.28128 R13 2.60426 0.00019 0.00000 0.00528 0.00528 2.60954 R14 2.74409 -0.00002 0.00000 0.00083 0.00083 2.74491 R15 2.74684 0.00013 0.00000 -0.00100 -0.00100 2.74584 R16 2.06831 0.00007 0.00000 0.00119 0.00119 2.06950 R17 2.07015 0.00001 0.00000 -0.00099 -0.00099 2.06916 R18 2.06862 -0.00002 0.00000 0.00011 0.00011 2.06873 R19 2.06901 0.00000 0.00000 -0.00064 -0.00064 2.06837 R20 2.06819 0.00005 0.00000 0.00110 0.00110 2.06928 R21 2.06989 0.00003 0.00000 0.00048 0.00048 2.07037 A1 2.09180 -0.00015 0.00000 -0.00714 -0.00716 2.08464 A2 2.14160 0.00032 0.00000 0.01427 0.01425 2.15585 A3 1.98589 -0.00009 0.00000 -0.00389 -0.00390 1.98200 A4 2.14568 0.00020 0.00000 0.00843 0.00833 2.15401 A5 2.07662 -0.00031 0.00000 -0.00798 -0.00808 2.06854 A6 1.98775 0.00016 0.00000 0.00927 0.00916 1.99692 A7 1.80385 -0.00047 0.00000 -0.01306 -0.01310 1.79075 A8 2.20136 0.00020 0.00000 0.00307 0.00304 2.20440 A9 2.27308 0.00023 0.00000 0.00848 0.00844 2.28152 A10 1.81116 -0.00042 0.00000 0.00863 0.00863 1.81979 A11 2.19972 0.00018 0.00000 -0.00555 -0.00555 2.19417 A12 2.26567 0.00022 0.00000 -0.00309 -0.00309 2.26257 A13 2.28908 -0.00003 0.00000 0.00279 0.00274 2.29182 A14 1.86863 0.00004 0.00000 0.00079 0.00074 1.86937 A15 2.12335 0.00000 0.00000 -0.00245 -0.00250 2.12084 A16 2.24904 0.00005 0.00000 0.01074 0.01072 2.25976 A17 1.90247 -0.00021 0.00000 -0.01084 -0.01087 1.89160 A18 2.13104 0.00017 0.00000 0.00054 0.00052 2.13156 A19 2.03164 -0.00012 0.00000 -0.00387 -0.00387 2.02777 A20 2.03279 0.00017 0.00000 0.00272 0.00272 2.03551 A21 1.89275 -0.00004 0.00000 0.01121 0.01121 1.90397 A22 1.92573 0.00003 0.00000 -0.00669 -0.00669 1.91904 A23 1.79287 -0.00006 0.00000 -0.00506 -0.00507 1.78780 A24 1.93505 0.00001 0.00000 -0.00212 -0.00211 1.93294 A25 1.95565 0.00003 0.00000 0.00060 0.00060 1.95626 A26 1.95598 0.00002 0.00000 0.00212 0.00210 1.95808 A27 1.89543 0.00004 0.00000 0.00032 0.00032 1.89575 A28 1.79167 -0.00004 0.00000 -0.00072 -0.00072 1.79095 A29 1.92456 0.00008 0.00000 0.00346 0.00347 1.92803 A30 1.95648 0.00004 0.00000 0.00315 0.00315 1.95963 A31 1.93375 -0.00006 0.00000 -0.00397 -0.00397 1.92979 A32 1.95625 -0.00005 0.00000 -0.00177 -0.00177 1.95448 D1 -2.35904 -0.00011 0.00000 0.00245 0.00244 -2.35660 D2 0.66873 -0.00024 0.00000 0.00226 0.00225 0.67098 D3 1.18251 -0.00034 0.00000 -0.00625 -0.00625 1.17627 D4 -2.07289 -0.00047 0.00000 -0.00644 -0.00644 -2.07933 D5 -0.00554 0.00013 0.00000 -0.00692 -0.00692 -0.01245 D6 3.06513 0.00030 0.00000 0.01176 0.01178 3.07692 D7 -2.76913 -0.00006 0.00000 -0.01414 -0.01416 -2.78329 D8 0.30154 0.00011 0.00000 0.00454 0.00454 0.30608 D9 1.01645 -0.00001 0.00000 0.01186 0.01182 1.02828 D10 -2.22258 -0.00032 0.00000 -0.00270 -0.00269 -2.22528 D11 -2.55150 0.00018 0.00000 0.04083 0.04083 -2.51068 D12 0.49264 -0.00014 0.00000 0.02627 0.02631 0.51895 D13 -0.65166 0.00045 0.00000 0.26470 0.26471 -0.38695 D14 2.52792 0.00034 0.00000 0.25130 0.25128 2.77920 D15 2.10055 0.00065 0.00000 0.29143 0.29145 2.39200 D16 -1.00305 0.00053 0.00000 0.27803 0.27802 -0.72503 D17 0.36823 -0.00058 0.00000 -0.02738 -0.02739 0.34084 D18 -2.65351 -0.00044 0.00000 -0.02700 -0.02702 -2.68054 D19 -2.67024 -0.00024 0.00000 -0.01145 -0.01143 -2.68167 D20 0.59120 -0.00010 0.00000 -0.01108 -0.01106 0.58014 D21 3.10601 -0.00007 0.00000 0.00748 0.00751 3.11352 D22 -0.09831 0.00008 0.00000 0.02425 0.02422 -0.07409 D23 -3.09899 0.00000 0.00000 -0.00737 -0.00740 -3.10639 D24 0.07753 -0.00010 0.00000 -0.01997 -0.01994 0.05759 D25 -1.29214 -0.00001 0.00000 0.14112 0.14112 -1.15102 D26 0.83036 0.00001 0.00000 0.14153 0.14151 0.97187 D27 2.91840 0.00001 0.00000 0.13804 0.13806 3.05646 D28 1.27930 0.00001 0.00000 0.02376 0.02376 1.30306 D29 -2.92972 0.00006 0.00000 0.02714 0.02714 -2.90258 D30 -0.84259 0.00002 0.00000 0.02630 0.02630 -0.81629 Item Value Threshold Converged? Maximum Force 0.000669 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.487964 0.001800 NO RMS Displacement 0.154136 0.001200 NO Predicted change in Energy=-4.181721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791873 0.465635 -0.580829 2 6 0 0.063591 1.441028 -0.451074 3 6 0 -0.813199 2.224555 0.350623 4 6 0 -2.061727 1.738452 -0.003052 5 1 0 -2.290678 0.181079 -1.515412 6 1 0 0.018677 1.414558 -1.544019 7 1 0 -3.020570 2.225583 0.023446 8 1 0 -0.522428 2.926785 1.115911 9 6 0 -1.273537 -0.689041 0.189104 10 6 0 1.373318 1.034707 0.119578 11 8 0 -0.979732 -0.802845 1.356195 12 8 0 2.004797 1.530714 1.020993 13 8 0 -1.217000 -1.764909 -0.679247 14 8 0 1.836024 -0.057833 -0.586946 15 6 0 -0.696007 -3.004779 -0.130456 16 6 0 3.094527 -0.633926 -0.144685 17 1 0 0.361105 -2.868778 0.121203 18 1 0 -1.271766 -3.292367 0.755387 19 1 0 -0.834829 -3.706165 -0.959437 20 1 0 2.917046 -1.194135 0.778715 21 1 0 3.365526 -1.286958 -0.980850 22 1 0 3.839259 0.152687 0.019429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.100232 0.000000 3 C 2.217928 1.423163 0.000000 4 C 1.423626 2.192296 1.385714 0.000000 5 H 1.096915 2.874520 3.137008 2.182902 0.000000 6 H 2.259709 1.094188 2.222112 2.609132 2.618283 7 H 2.229857 3.217568 2.231487 1.075816 2.660982 8 H 3.247718 2.237483 1.078582 2.243580 4.193980 9 C 1.481467 2.595175 2.954157 2.559471 2.167270 10 C 3.291329 1.485304 2.499996 3.508537 4.102041 11 O 2.453706 3.064263 3.194379 3.078385 3.306480 12 O 4.256164 2.437890 2.978576 4.198624 5.167782 13 O 2.305534 3.459769 4.139989 3.666653 2.374620 14 O 3.665473 2.325202 3.620319 4.331286 4.236602 15 C 3.667087 4.521613 5.252724 4.937577 3.822403 16 C 5.027541 3.685904 4.866885 5.677605 5.616365 17 H 4.030691 4.357803 5.231985 5.206930 4.360285 18 H 4.022258 5.063966 5.550725 5.148632 4.273117 19 H 4.296882 5.249685 6.073727 5.662492 4.187991 20 H 5.174661 4.074147 5.077936 5.830901 5.854453 21 H 5.461718 4.315709 5.618299 6.290014 5.868009 22 H 5.671675 4.017072 5.103694 6.110384 6.319230 6 7 8 9 10 6 H 0.000000 7 H 3.514503 0.000000 8 H 3.107226 2.815294 0.000000 9 C 3.016399 3.402147 3.807537 0.000000 10 C 2.178737 4.553426 2.857707 3.159428 0.000000 11 O 3.784830 3.887495 3.765236 1.208873 3.231511 12 O 3.246145 5.170325 2.888752 4.045594 1.207203 13 O 3.519053 4.435163 5.071194 1.383734 3.896886 14 O 2.527187 5.401211 4.167728 3.266504 1.380912 15 C 4.694621 5.725729 6.063580 2.407966 4.545555 16 C 3.951617 6.752739 5.229735 4.381146 2.411790 17 H 4.608382 6.115374 5.946312 2.725420 4.032589 18 H 5.395151 5.834538 6.274498 2.664204 5.111193 19 H 5.224176 6.397590 6.957060 3.258013 5.340043 20 H 4.538824 6.893490 5.378258 4.261895 2.790214 21 H 4.337827 7.357227 6.104770 4.821536 3.251148 22 H 4.316658 7.166183 5.284147 5.184398 2.620850 11 12 13 14 15 11 O 0.000000 12 O 3.803324 0.000000 13 O 2.263821 4.912425 0.000000 14 O 3.501331 2.266591 3.499083 0.000000 15 C 2.671918 5.402858 1.452544 3.912039 0.000000 16 C 4.345200 2.689236 4.489337 1.453034 4.470939 17 H 2.755200 4.781933 2.085584 3.252426 1.095132 18 H 2.577590 5.836825 2.096259 4.682139 1.094954 19 H 3.716506 6.277777 1.998259 4.536797 1.094725 20 H 3.958721 2.883696 4.420608 2.079621 4.142364 21 H 4.957561 3.714598 4.617244 2.001321 4.491116 22 H 5.091430 2.503466 5.452621 2.103559 5.528173 16 17 18 19 20 16 C 0.000000 17 H 3.540743 0.000000 18 H 5.190564 1.802188 0.000000 19 H 5.053940 1.816385 1.817351 0.000000 20 H 1.094533 3.125634 4.685004 4.838185 0.000000 21 H 1.095017 3.569765 5.342346 4.847267 1.818192 22 H 1.095591 4.608380 6.207463 6.139708 1.800256 21 22 21 H 0.000000 22 H 1.815919 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.546685 -1.076038 -0.602662 2 6 0 -0.545039 -1.264708 -0.611073 3 6 0 -0.084484 -2.383469 0.138363 4 6 0 1.273625 -2.393237 -0.136682 5 1 0 2.170953 -0.938049 -1.493993 6 1 0 -0.428636 -1.176679 -1.695485 7 1 0 1.969353 -3.213781 -0.129727 8 1 0 -0.666917 -2.973282 0.828459 9 6 0 1.465455 0.128695 0.255689 10 6 0 -1.630612 -0.427043 -0.040131 11 8 0 1.168947 0.260359 1.420215 12 8 0 -2.456207 -0.705632 0.795404 13 8 0 1.876962 1.203914 -0.511961 14 8 0 -1.596740 0.808573 -0.655781 15 6 0 1.839039 2.504388 0.133959 16 6 0 -2.562445 1.792008 -0.195807 17 1 0 0.797538 2.769514 0.344427 18 1 0 2.427374 2.480379 1.057111 19 1 0 2.284858 3.156911 -0.623591 20 1 0 -2.239060 2.169831 0.779218 21 1 0 -2.512504 2.559102 -0.975637 22 1 0 -3.559997 1.344776 -0.123738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0980209 0.8970908 0.5762055 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9480967634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998399 -0.000282 -0.006050 -0.056238 Ang= -6.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150657574089 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9962 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 0.001609367 -0.001397630 -0.000062864 2 6 0.001311692 -0.001272323 -0.001168874 3 6 -0.001487391 -0.001300377 0.000024680 4 6 -0.001992119 0.002791820 0.001602323 5 1 0.000210042 -0.000013837 -0.000053957 6 1 0.000678879 0.001024330 -0.000305969 7 1 -0.000247860 0.000102866 0.000066062 8 1 -0.000226274 0.000126177 -0.000301266 9 6 -0.000364473 0.000586096 0.000772847 10 6 0.000630668 -0.000586331 -0.000231142 11 8 -0.000484237 -0.000159025 0.000020905 12 8 0.000191395 0.000011454 -0.000301251 13 8 0.000193944 -0.000179161 -0.000014641 14 8 0.000427258 0.000452301 0.000277337 15 6 0.000090002 -0.000025874 -0.000130927 16 6 -0.000074000 -0.000010687 -0.000103641 17 1 -0.000230112 -0.000020533 -0.000176343 18 1 -0.000032628 0.000029926 -0.000042091 19 1 0.000050713 -0.000169011 0.000057319 20 1 -0.000077194 -0.000078353 -0.000058788 21 1 0.000008945 -0.000028372 0.000234701 22 1 -0.000186616 0.000116546 -0.000104419 ------------------------------------------------------------------- Cartesian Forces: Max 0.002791820 RMS 0.000701280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003075841 RMS 0.000720595 Search for a saddle point. Step number 30 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 21 22 23 24 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18257 -0.00030 0.00079 0.00235 0.00339 Eigenvalues --- 0.01279 0.01494 0.01652 0.01929 0.02458 Eigenvalues --- 0.03488 0.04972 0.05357 0.05630 0.06008 Eigenvalues --- 0.06028 0.06053 0.06127 0.06408 0.08419 Eigenvalues --- 0.08818 0.09341 0.09794 0.11232 0.11386 Eigenvalues --- 0.12330 0.12813 0.13846 0.14354 0.14440 Eigenvalues --- 0.14576 0.14977 0.14986 0.17496 0.18110 Eigenvalues --- 0.18427 0.21674 0.21931 0.25613 0.25840 Eigenvalues --- 0.25929 0.26271 0.26350 0.26790 0.26940 Eigenvalues --- 0.27550 0.27712 0.27824 0.30900 0.35804 Eigenvalues --- 0.36499 0.42433 0.43724 0.49921 0.50550 Eigenvalues --- 0.52501 0.58379 0.70730 0.90482 0.91001 Eigenvectors required to have negative eigenvalues: D3 D4 A7 D9 D10 1 0.31825 0.30963 -0.30721 0.30433 0.30107 A10 R1 R4 A12 A9 1 -0.29123 0.26860 0.24201 0.20483 0.20469 RFO step: Lambda0=1.802094156D-05 Lambda=-3.64983466D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09670697 RMS(Int)= 0.03280173 Iteration 2 RMS(Cart)= 0.06146563 RMS(Int)= 0.00440613 Iteration 3 RMS(Cart)= 0.00455330 RMS(Int)= 0.00003434 Iteration 4 RMS(Cart)= 0.00001644 RMS(Int)= 0.00003223 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69026 0.00125 0.00000 0.00230 0.00230 2.69257 R2 2.07287 -0.00005 0.00000 -0.00097 -0.00097 2.07190 R3 2.79957 -0.00007 0.00000 0.00066 0.00066 2.80023 R4 2.68939 0.00299 0.00000 -0.00004 -0.00004 2.68935 R5 2.06772 0.00025 0.00000 0.00138 0.00138 2.06909 R6 2.80682 0.00074 0.00000 -0.00009 -0.00009 2.80673 R7 2.61862 0.00002 0.00000 -0.00072 -0.00072 2.61790 R8 2.03823 -0.00019 0.00000 -0.00015 -0.00015 2.03807 R9 2.03300 0.00027 0.00000 -0.00065 -0.00065 2.03235 R10 2.28444 -0.00008 0.00000 -0.00073 -0.00073 2.28371 R11 2.61488 0.00048 0.00000 0.00038 0.00038 2.61526 R12 2.28128 -0.00012 0.00000 0.00098 0.00098 2.28226 R13 2.60954 -0.00045 0.00000 -0.00225 -0.00225 2.60730 R14 2.74491 0.00000 0.00000 -0.00039 -0.00039 2.74452 R15 2.74584 -0.00029 0.00000 0.00117 0.00117 2.74701 R16 2.06950 -0.00027 0.00000 -0.00083 -0.00083 2.06867 R17 2.06916 -0.00002 0.00000 0.00277 0.00277 2.07193 R18 2.06873 0.00006 0.00000 -0.00027 -0.00027 2.06846 R19 2.06837 0.00000 0.00000 0.00013 0.00013 2.06850 R20 2.06928 -0.00016 0.00000 0.00000 0.00000 2.06928 R21 2.07037 -0.00006 0.00000 -0.00187 -0.00187 2.06850 A1 2.08464 0.00046 0.00000 0.00334 0.00334 2.08797 A2 2.15585 -0.00056 0.00000 -0.00377 -0.00377 2.15208 A3 1.98200 -0.00009 0.00000 0.00000 0.00000 1.98200 A4 2.15401 -0.00039 0.00000 -0.00460 -0.00468 2.14933 A5 2.06854 0.00066 0.00000 0.00235 0.00227 2.07081 A6 1.99692 -0.00052 0.00000 -0.00586 -0.00595 1.99097 A7 1.79075 0.00308 0.00000 0.00119 0.00118 1.79193 A8 2.20440 -0.00120 0.00000 -0.00153 -0.00154 2.20286 A9 2.28152 -0.00174 0.00000 0.00113 0.00113 2.28265 A10 1.81979 -0.00127 0.00000 -0.00860 -0.00860 1.81119 A11 2.19417 0.00081 0.00000 0.00210 0.00210 2.19626 A12 2.26257 0.00047 0.00000 0.00683 0.00683 2.26941 A13 2.29182 0.00023 0.00000 -0.00538 -0.00544 2.28639 A14 1.86937 -0.00041 0.00000 0.00095 0.00089 1.87026 A15 2.12084 0.00016 0.00000 0.00355 0.00349 2.12434 A16 2.25976 -0.00006 0.00000 -0.00272 -0.00272 2.25704 A17 1.89160 0.00050 0.00000 0.00441 0.00440 1.89600 A18 2.13156 -0.00044 0.00000 -0.00177 -0.00177 2.12979 A19 2.02777 0.00061 0.00000 0.00609 0.00609 2.03386 A20 2.03551 -0.00040 0.00000 -0.00234 -0.00234 2.03317 A21 1.90397 -0.00010 0.00000 -0.02504 -0.02501 1.87896 A22 1.91904 -0.00009 0.00000 0.01852 0.01851 1.93756 A23 1.78780 0.00028 0.00000 0.00770 0.00765 1.79545 A24 1.93294 0.00008 0.00000 0.00238 0.00245 1.93539 A25 1.95626 -0.00010 0.00000 -0.00026 -0.00027 1.95599 A26 1.95808 -0.00008 0.00000 -0.00332 -0.00342 1.95466 A27 1.89575 -0.00007 0.00000 0.01531 0.01532 1.91107 A28 1.79095 0.00026 0.00000 -0.00264 -0.00266 1.78828 A29 1.92803 -0.00036 0.00000 -0.01264 -0.01264 1.91538 A30 1.95963 -0.00012 0.00000 -0.00179 -0.00180 1.95783 A31 1.92979 0.00018 0.00000 0.00110 0.00113 1.93092 A32 1.95448 0.00008 0.00000 0.00057 0.00054 1.95502 D1 -2.35660 0.00047 0.00000 -0.00107 -0.00107 -2.35768 D2 0.67098 0.00063 0.00000 0.00213 0.00213 0.67311 D3 1.17627 0.00107 0.00000 0.00020 0.00020 1.17647 D4 -2.07933 0.00123 0.00000 0.00340 0.00340 -2.07593 D5 -0.01245 0.00016 0.00000 0.09012 0.09010 0.07765 D6 3.07692 -0.00022 0.00000 0.07029 0.07031 -3.13596 D7 -2.78329 0.00060 0.00000 0.09059 0.09056 -2.69272 D8 0.30608 0.00023 0.00000 0.07075 0.07077 0.37686 D9 1.02828 0.00005 0.00000 0.00110 0.00110 1.02938 D10 -2.22528 0.00114 0.00000 0.00797 0.00796 -2.21731 D11 -2.51068 -0.00081 0.00000 -0.02434 -0.02433 -2.53501 D12 0.51895 0.00027 0.00000 -0.01747 -0.01747 0.50148 D13 -0.38695 0.00023 0.00000 0.00230 0.00229 -0.38466 D14 2.77920 0.00044 0.00000 0.00602 0.00601 2.78521 D15 2.39200 -0.00056 0.00000 -0.02085 -0.02084 2.37117 D16 -0.72503 -0.00035 0.00000 -0.01713 -0.01712 -0.74215 D17 0.34084 0.00167 0.00000 0.01092 0.01092 0.35176 D18 -2.68054 0.00148 0.00000 0.00804 0.00804 -2.67250 D19 -2.68167 0.00044 0.00000 0.00386 0.00385 -2.67782 D20 0.58014 0.00025 0.00000 0.00098 0.00097 0.58112 D21 3.11352 0.00020 0.00000 0.00308 0.00312 3.11664 D22 -0.07409 -0.00012 0.00000 -0.01471 -0.01475 -0.08884 D23 -3.10639 0.00001 0.00000 -0.01774 -0.01775 -3.12413 D24 0.05759 0.00019 0.00000 -0.01433 -0.01433 0.04326 D25 -1.15102 -0.00006 0.00000 -0.36247 -0.36241 -1.51343 D26 0.97187 -0.00007 0.00000 -0.36386 -0.36399 0.60788 D27 3.05646 -0.00005 0.00000 -0.35506 -0.35498 2.70148 D28 1.30306 -0.00003 0.00000 -0.23432 -0.23435 1.06871 D29 -2.90258 -0.00006 0.00000 -0.23093 -0.23095 -3.13354 D30 -0.81629 0.00001 0.00000 -0.23766 -0.23761 -1.05390 Item Value Threshold Converged? Maximum Force 0.003076 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.567343 0.001800 NO RMS Displacement 0.141428 0.001200 NO Predicted change in Energy=-2.649419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800470 0.474463 -0.599465 2 6 0 0.057153 1.424300 -0.424485 3 6 0 -0.825412 2.203032 0.375506 4 6 0 -2.073229 1.744699 -0.014412 5 1 0 -2.274531 0.202348 -1.549898 6 1 0 0.032395 1.426638 -1.519121 7 1 0 -3.026627 2.242292 -0.005759 8 1 0 -0.539320 2.887886 1.157997 9 6 0 -1.316598 -0.691648 0.176315 10 6 0 1.362466 1.010995 0.151125 11 8 0 -1.137761 -0.835603 1.362797 12 8 0 1.986031 1.499778 1.062631 13 8 0 -1.157051 -1.737675 -0.715681 14 8 0 1.835924 -0.071083 -0.562023 15 6 0 -0.653929 -2.985537 -0.168881 16 6 0 3.103651 -0.631725 -0.124231 17 1 0 0.439572 -2.935528 -0.179023 18 1 0 -1.028422 -3.148238 0.848674 19 1 0 -1.038028 -3.731990 -0.871293 20 1 0 3.007523 -0.992921 0.904581 21 1 0 3.259109 -1.448908 -0.836343 22 1 0 3.888079 0.128470 -0.194435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.093698 0.000000 3 C 2.211166 1.423141 0.000000 4 C 1.424845 2.193021 1.385334 0.000000 5 H 1.096405 2.862948 3.132070 2.185654 0.000000 6 H 2.260929 1.094918 2.219962 2.607482 2.611847 7 H 2.231853 3.217785 2.234334 1.075473 2.666718 8 H 3.240955 2.236541 1.078502 2.243724 4.189961 9 C 1.481817 2.593336 2.942806 2.558251 2.167181 10 C 3.294756 1.485258 2.501622 3.517062 4.095746 11 O 2.450699 3.119192 3.210234 3.070791 3.294446 12 O 4.260448 2.436756 2.978409 4.206851 5.163431 13 O 2.306739 3.399584 4.102419 3.668526 2.389219 14 O 3.677279 2.327899 3.623985 4.344930 4.236331 15 C 3.670362 4.474107 5.219866 4.940992 3.833558 16 C 5.049743 3.687621 4.870639 5.697327 5.626104 17 H 4.101536 4.383446 5.320948 5.314677 4.369430 18 H 3.977075 4.869036 5.375982 5.077141 4.304922 19 H 4.283626 5.290216 6.068295 5.639149 4.179528 20 H 5.247110 4.039067 5.018509 5.844070 5.945858 21 H 5.418007 4.321744 5.611466 6.269650 5.818675 22 H 5.713436 4.050691 5.181278 6.179142 6.310349 6 7 8 9 10 6 H 0.000000 7 H 3.509013 0.000000 8 H 3.103074 2.820960 0.000000 9 C 3.030086 3.400786 3.792219 0.000000 10 C 2.175217 4.561232 2.855399 3.174432 0.000000 11 O 3.846095 3.861890 3.776830 1.208489 3.336047 12 O 3.238438 5.178756 2.883285 4.061436 1.207719 13 O 3.474648 4.454148 5.028725 1.383938 3.828121 14 O 2.532177 5.413458 4.166023 3.296762 1.379723 15 C 4.664920 5.743387 6.022528 2.412513 4.487819 16 C 3.951606 6.771582 5.225228 4.430861 2.409580 17 H 4.581501 6.233328 6.054586 2.871480 4.066421 18 H 5.259399 5.812115 6.063802 2.563191 4.847900 19 H 5.308195 6.355762 6.941866 3.227811 5.413282 20 H 4.536517 6.906974 5.263552 4.395357 2.699924 21 H 4.375686 7.336572 6.100265 4.747212 3.259366 22 H 4.278590 7.233049 5.389371 5.281924 2.697588 11 12 13 14 15 11 O 0.000000 12 O 3.911800 0.000000 13 O 2.265872 4.849996 0.000000 14 O 3.623841 2.264870 3.429146 0.000000 15 C 2.683719 5.348276 1.452337 3.853306 0.000000 16 C 4.499155 2.683472 4.441455 1.453656 4.434167 17 H 3.045468 4.858516 2.066897 3.209601 1.094691 18 H 2.371615 5.544074 2.110317 4.434346 1.096419 19 H 3.659257 6.344793 2.003915 4.664493 1.094582 20 H 4.173498 2.698514 4.530296 2.091257 4.304540 21 H 4.954273 3.731163 4.427236 1.999777 4.256595 22 H 5.349156 2.660543 5.404399 2.094345 5.507043 16 17 18 19 20 16 C 0.000000 17 H 3.522475 0.000000 18 H 4.934917 1.804553 0.000000 19 H 5.227166 1.815735 1.816355 0.000000 20 H 1.094604 3.397394 4.575736 5.198337 0.000000 21 H 1.095015 3.254520 4.910186 4.866115 1.817150 22 H 1.094601 4.613081 5.999739 6.295063 1.800203 21 22 21 H 0.000000 22 H 1.815425 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.622889 -0.958076 -0.626737 2 6 0 -0.444801 -1.286258 -0.603865 3 6 0 0.103048 -2.371098 0.136617 4 6 0 1.452386 -2.296263 -0.168077 5 1 0 2.213707 -0.765779 -1.530096 6 1 0 -0.356878 -1.199024 -1.691755 7 1 0 2.201843 -3.067444 -0.183404 8 1 0 -0.427613 -2.997688 0.835866 9 6 0 1.479769 0.227305 0.250856 10 6 0 -1.589074 -0.535816 -0.026397 11 8 0 1.284178 0.314252 1.440238 12 8 0 -2.386689 -0.882323 0.811653 13 8 0 1.706325 1.345241 -0.532838 14 8 0 -1.659776 0.699143 -0.637554 15 6 0 1.583957 2.634277 0.124957 16 6 0 -2.714434 1.589221 -0.180858 17 1 0 0.531629 2.932242 0.078373 18 1 0 1.929188 2.579712 1.164174 19 1 0 2.221959 3.281102 -0.485518 20 1 0 -2.572319 1.808879 0.882021 21 1 0 -2.565768 2.473640 -0.809158 22 1 0 -3.690501 1.124099 -0.351462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0947799 0.8955472 0.5767806 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7522958166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999227 -0.003174 -0.004353 -0.038943 Ang= -4.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150715689224 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9962 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 0.002373151 -0.001148400 -0.000660548 2 6 0.001112060 -0.001684452 -0.001597659 3 6 -0.001823838 0.000554858 0.000251896 4 6 -0.001546593 0.001701584 0.001904496 5 1 0.000269693 0.000060532 -0.000204417 6 1 0.000544672 0.000695352 -0.000225777 7 1 -0.000072326 0.000129499 0.000278309 8 1 -0.000300405 0.000273697 -0.000228299 9 6 -0.001595790 -0.000126372 -0.000023627 10 6 0.000563214 -0.000140931 0.000270975 11 8 0.000590515 0.000159843 0.000305661 12 8 -0.000142454 -0.000276060 -0.000273385 13 8 -0.000046079 0.000291270 0.000606866 14 8 0.000628707 -0.000221108 0.000164421 15 6 0.000195321 -0.000175677 -0.000444376 16 6 -0.000310790 -0.000069292 -0.000316686 17 1 -0.000150712 0.000079642 -0.000060424 18 1 -0.000153551 0.000001940 -0.000062209 19 1 0.000141511 -0.000305399 0.000089886 20 1 -0.000086576 -0.000043400 0.000152786 21 1 0.000017353 0.000085558 0.000108004 22 1 -0.000207082 0.000157317 -0.000035896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373151 RMS 0.000709261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003118861 RMS 0.000542476 Search for a saddle point. Step number 31 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 22 23 24 25 26 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18584 0.00029 0.00050 0.00186 0.00375 Eigenvalues --- 0.01274 0.01503 0.01659 0.01936 0.02472 Eigenvalues --- 0.03489 0.04967 0.05403 0.05638 0.06009 Eigenvalues --- 0.06029 0.06054 0.06127 0.06412 0.08425 Eigenvalues --- 0.08841 0.09318 0.09807 0.11234 0.11388 Eigenvalues --- 0.12330 0.12814 0.13848 0.14363 0.14447 Eigenvalues --- 0.14591 0.14978 0.14995 0.17510 0.18156 Eigenvalues --- 0.18463 0.21680 0.21937 0.25636 0.25848 Eigenvalues --- 0.25934 0.26274 0.26350 0.26792 0.26943 Eigenvalues --- 0.27550 0.27714 0.27833 0.31125 0.35809 Eigenvalues --- 0.36500 0.42435 0.43726 0.49917 0.50551 Eigenvalues --- 0.52505 0.58420 0.70722 0.90482 0.91003 Eigenvectors required to have negative eigenvalues: D3 D4 A7 D9 D10 1 -0.32032 -0.31226 0.30711 -0.30454 -0.30111 A10 R1 R4 A12 A9 1 0.29214 -0.26827 -0.24207 -0.20545 -0.20529 RFO step: Lambda0=3.722284931D-05 Lambda=-1.59074937D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05565715 RMS(Int)= 0.00197888 Iteration 2 RMS(Cart)= 0.00213086 RMS(Int)= 0.00000917 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69257 0.00153 0.00000 -0.00002 -0.00002 2.69254 R2 2.07190 0.00005 0.00000 -0.00018 -0.00018 2.07173 R3 2.80023 -0.00006 0.00000 -0.00139 -0.00139 2.79884 R4 2.68935 0.00312 0.00000 -0.00004 -0.00004 2.68931 R5 2.06909 0.00021 0.00000 -0.00079 -0.00079 2.06831 R6 2.80673 0.00057 0.00000 0.00045 0.00045 2.80719 R7 2.61790 -0.00071 0.00000 0.00233 0.00233 2.62024 R8 2.03807 -0.00007 0.00000 0.00085 0.00085 2.03893 R9 2.03235 0.00013 0.00000 0.00035 0.00035 2.03270 R10 2.28371 0.00037 0.00000 0.00052 0.00052 2.28423 R11 2.61526 0.00000 0.00000 -0.00014 -0.00014 2.61512 R12 2.28226 -0.00039 0.00000 -0.00053 -0.00053 2.28173 R13 2.60730 0.00005 0.00000 0.00073 0.00073 2.60803 R14 2.74452 0.00017 0.00000 -0.00029 -0.00029 2.74423 R15 2.74701 -0.00059 0.00000 -0.00123 -0.00123 2.74578 R16 2.06867 -0.00015 0.00000 -0.00031 -0.00031 2.06835 R17 2.07193 -0.00001 0.00000 -0.00111 -0.00111 2.07082 R18 2.06846 0.00010 0.00000 0.00021 0.00021 2.06867 R19 2.06850 0.00017 0.00000 0.00060 0.00060 2.06910 R20 2.06928 -0.00013 0.00000 -0.00078 -0.00078 2.06850 R21 2.06850 -0.00004 0.00000 0.00087 0.00087 2.06937 A1 2.08797 0.00018 0.00000 0.00095 0.00095 2.08893 A2 2.15208 -0.00039 0.00000 -0.00309 -0.00309 2.14899 A3 1.98200 0.00008 0.00000 0.00165 0.00165 1.98364 A4 2.14933 -0.00015 0.00000 -0.00041 -0.00044 2.14889 A5 2.07081 0.00025 0.00000 0.00288 0.00285 2.07366 A6 1.99097 -0.00016 0.00000 0.00233 0.00231 1.99327 A7 1.79193 0.00080 0.00000 0.01284 0.01284 1.80477 A8 2.20286 -0.00005 0.00000 -0.00173 -0.00173 2.20113 A9 2.28265 -0.00076 0.00000 -0.01088 -0.01088 2.27177 A10 1.81119 -0.00161 0.00000 -0.00012 -0.00012 1.81107 A11 2.19626 0.00105 0.00000 0.00356 0.00356 2.19982 A12 2.26941 0.00054 0.00000 -0.00397 -0.00397 2.26544 A13 2.28639 0.00016 0.00000 0.00373 0.00371 2.29010 A14 1.87026 -0.00034 0.00000 -0.00224 -0.00227 1.86800 A15 2.12434 0.00021 0.00000 -0.00072 -0.00075 2.12359 A16 2.25704 -0.00003 0.00000 0.00079 0.00079 2.25783 A17 1.89600 0.00033 0.00000 -0.00056 -0.00056 1.89544 A18 2.12979 -0.00030 0.00000 -0.00017 -0.00017 2.12962 A19 2.03386 0.00095 0.00000 0.00087 0.00087 2.03473 A20 2.03317 -0.00043 0.00000 -0.00080 -0.00080 2.03237 A21 1.87896 -0.00020 0.00000 0.00908 0.00908 1.88804 A22 1.93756 -0.00018 0.00000 -0.00856 -0.00856 1.92900 A23 1.79545 0.00056 0.00000 0.00015 0.00014 1.79559 A24 1.93539 0.00011 0.00000 0.00025 0.00026 1.93565 A25 1.95599 -0.00012 0.00000 -0.00081 -0.00082 1.95517 A26 1.95466 -0.00016 0.00000 0.00002 0.00001 1.95467 A27 1.91107 -0.00007 0.00000 -0.00711 -0.00711 1.90396 A28 1.78828 0.00017 0.00000 0.00246 0.00246 1.79074 A29 1.91538 -0.00041 0.00000 0.00327 0.00327 1.91865 A30 1.95783 0.00004 0.00000 -0.00004 -0.00004 1.95779 A31 1.93092 0.00013 0.00000 0.00059 0.00059 1.93150 A32 1.95502 0.00012 0.00000 0.00077 0.00076 1.95578 D1 -2.35768 0.00031 0.00000 -0.00067 -0.00066 -2.35834 D2 0.67311 0.00019 0.00000 -0.00559 -0.00560 0.66751 D3 1.17647 0.00067 0.00000 0.00045 0.00046 1.17693 D4 -2.07593 0.00055 0.00000 -0.00447 -0.00448 -2.08041 D5 0.07765 -0.00059 0.00000 -0.05505 -0.05505 0.02259 D6 -3.13596 -0.00013 0.00000 -0.04260 -0.04259 3.10463 D7 -2.69272 -0.00028 0.00000 -0.05392 -0.05393 -2.74665 D8 0.37686 0.00019 0.00000 -0.04147 -0.04147 0.33539 D9 1.02938 0.00071 0.00000 -0.00909 -0.00909 1.02028 D10 -2.21731 0.00062 0.00000 -0.00750 -0.00749 -2.22480 D11 -2.53501 0.00052 0.00000 0.00493 0.00492 -2.53010 D12 0.50148 0.00043 0.00000 0.00652 0.00652 0.50800 D13 -0.38466 0.00015 0.00000 -0.03495 -0.03496 -0.41962 D14 2.78521 0.00002 0.00000 -0.03729 -0.03730 2.74791 D15 2.37117 -0.00003 0.00000 -0.02283 -0.02282 2.34834 D16 -0.74215 -0.00015 0.00000 -0.02517 -0.02516 -0.76731 D17 0.35176 0.00012 0.00000 0.00174 0.00174 0.35350 D18 -2.67250 0.00021 0.00000 0.00626 0.00624 -2.66625 D19 -2.67782 0.00015 0.00000 -0.00087 -0.00086 -2.67868 D20 0.58112 0.00024 0.00000 0.00365 0.00365 0.58476 D21 3.11664 -0.00028 0.00000 -0.00266 -0.00264 3.11399 D22 -0.08884 0.00013 0.00000 0.00862 0.00860 -0.08024 D23 -3.12413 0.00013 0.00000 0.01533 0.01533 -3.10881 D24 0.04326 0.00001 0.00000 0.01318 0.01318 0.05644 D25 -1.51343 0.00015 0.00000 0.14522 0.14524 -1.36819 D26 0.60788 0.00005 0.00000 0.14618 0.14616 0.75404 D27 2.70148 0.00011 0.00000 0.14213 0.14213 2.84362 D28 1.06871 -0.00005 0.00000 0.10167 0.10167 1.17038 D29 -3.13354 0.00006 0.00000 0.09972 0.09972 -3.03382 D30 -1.05390 0.00010 0.00000 0.10341 0.10341 -0.95049 Item Value Threshold Converged? Maximum Force 0.003119 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.199644 0.001800 NO RMS Displacement 0.055792 0.001200 NO Predicted change in Energy=-6.951721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800290 0.466004 -0.592886 2 6 0 0.068823 1.438088 -0.438649 3 6 0 -0.821246 2.201336 0.367889 4 6 0 -2.072737 1.734706 -0.004402 5 1 0 -2.286017 0.189381 -1.535991 6 1 0 0.031895 1.435815 -1.532524 7 1 0 -3.026736 2.231217 0.015812 8 1 0 -0.539490 2.890265 1.148998 9 6 0 -1.298904 -0.693786 0.179834 10 6 0 1.382469 1.037125 0.127272 11 8 0 -1.055363 -0.821287 1.356924 12 8 0 2.020910 1.546633 1.016488 13 8 0 -1.197921 -1.755327 -0.702216 14 8 0 1.841856 -0.065172 -0.564542 15 6 0 -0.686183 -3.002464 -0.162210 16 6 0 3.105017 -0.628459 -0.119175 17 1 0 0.402356 -2.919377 -0.083690 18 1 0 -1.134069 -3.209976 0.816149 19 1 0 -0.988524 -3.736872 -0.915592 20 1 0 2.973421 -1.057608 0.879505 21 1 0 3.304571 -1.394622 -0.875035 22 1 0 3.876684 0.148426 -0.107383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.112420 0.000000 3 C 2.212012 1.423121 0.000000 4 C 1.424832 2.205183 1.386569 0.000000 5 H 1.096311 2.882481 3.133413 2.186157 0.000000 6 H 2.276039 1.094501 2.219333 2.618009 2.631791 7 H 2.233979 3.227704 2.233616 1.075660 2.669429 8 H 3.240497 2.235953 1.078954 2.239754 4.189785 9 C 1.481080 2.607313 2.940281 2.555453 2.167587 10 C 3.312818 1.485498 2.503925 3.527380 4.116176 11 O 2.452304 3.097200 3.188926 3.069424 3.302260 12 O 4.284789 2.437181 2.987836 4.223214 5.187186 13 O 2.304151 3.445578 4.116089 3.665048 2.379291 14 O 3.680785 2.327936 3.619199 4.344808 4.248276 15 C 3.668377 4.512755 5.232474 4.938443 3.825523 16 C 5.048197 3.686619 4.864207 5.692703 5.633780 17 H 4.070839 4.384602 5.284205 5.271894 4.359002 18 H 3.992751 4.962456 5.438850 5.099440 4.291291 19 H 4.292699 5.303364 6.077633 5.651899 4.181369 20 H 5.222801 4.050027 5.028117 5.834554 5.920413 21 H 5.440693 4.322586 5.612320 6.282208 5.848128 22 H 5.706540 4.033952 5.148870 6.158125 6.326253 6 7 8 9 10 6 H 0.000000 7 H 3.519266 0.000000 8 H 3.103622 2.811556 0.000000 9 C 3.039473 3.401169 3.789645 0.000000 10 C 2.176678 4.569395 2.858667 3.191955 0.000000 11 O 3.824336 3.873328 3.752995 1.208764 3.302842 12 O 3.235108 5.191217 2.894573 4.091532 1.207439 13 O 3.519268 4.444397 5.044011 1.383863 3.891562 14 O 2.542815 5.414185 4.164330 3.288407 1.380110 15 C 4.700183 5.735965 6.038630 2.412968 4.547681 16 C 3.962684 6.767154 5.222271 4.414543 2.408751 17 H 4.604786 6.188472 6.013197 2.813713 4.081548 18 H 5.334708 5.816297 6.138180 2.600630 4.984514 19 H 5.308347 6.374944 6.955797 3.249102 5.431411 20 H 4.548364 6.896682 5.291396 4.344498 2.735853 21 H 4.376537 7.350222 6.101948 4.774505 3.257681 22 H 4.297767 7.211824 5.347781 5.251526 2.658187 11 12 13 14 15 11 O 0.000000 12 O 3.896972 0.000000 13 O 2.265571 4.921154 0.000000 14 O 3.557755 2.264869 3.480779 0.000000 15 C 2.683579 5.423280 1.452182 3.896221 0.000000 16 C 4.418689 2.682545 4.486095 1.453004 4.473360 17 H 2.932967 4.875998 2.073275 3.232625 1.094525 18 H 2.450402 5.711336 2.103690 4.544473 1.095833 19 H 3.697220 6.380051 2.003970 4.649265 1.094692 20 H 4.063850 2.776349 4.515390 2.085819 4.273212 21 H 4.931468 3.725134 4.520222 2.000844 4.361123 22 H 5.235420 2.581078 5.452496 2.096460 5.545347 16 17 18 19 20 16 C 0.000000 17 H 3.543154 0.000000 18 H 5.050635 1.804096 0.000000 19 H 5.201306 1.815187 1.815966 0.000000 20 H 1.094919 3.317274 4.637691 5.108604 0.000000 21 H 1.094601 3.372530 5.084992 4.890649 1.817044 22 H 1.095061 4.634968 6.102411 6.278454 1.801208 21 22 21 H 0.000000 22 H 1.815929 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.571470 -1.049612 -0.613166 2 6 0 -0.529777 -1.266531 -0.607941 3 6 0 -0.034756 -2.368000 0.145049 4 6 0 1.321327 -2.371559 -0.144091 5 1 0 2.182904 -0.898505 -1.510502 6 1 0 -0.426157 -1.190290 -1.694855 7 1 0 2.022922 -3.186917 -0.145428 8 1 0 -0.598241 -2.963238 0.846702 9 6 0 1.483892 0.147341 0.254723 10 6 0 -1.636926 -0.452980 -0.043085 11 8 0 1.231008 0.261222 1.431240 12 8 0 -2.472255 -0.758409 0.773522 13 8 0 1.835426 1.237545 -0.521779 14 8 0 -1.614918 0.792823 -0.636544 15 6 0 1.784909 2.537825 0.122856 16 6 0 -2.608032 1.747432 -0.174303 17 1 0 0.739347 2.859170 0.161898 18 1 0 2.215483 2.484737 1.129155 19 1 0 2.382468 3.165250 -0.546181 20 1 0 -2.390808 2.015240 0.864899 21 1 0 -2.464388 2.590931 -0.856964 22 1 0 -3.610260 1.314685 -0.260495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0995339 0.8879181 0.5725227 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3893888771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999536 0.001207 0.003218 0.030254 Ang= 3.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150777242217 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9962 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 -0.000657664 0.000032460 0.000258048 2 6 -0.000204465 0.000390421 0.000189958 3 6 0.000360464 -0.000039785 0.000138631 4 6 0.000382583 -0.000357573 -0.000541738 5 1 -0.000014002 0.000020361 0.000016540 6 1 -0.000071499 -0.000109312 0.000096986 7 1 -0.000010695 -0.000078256 -0.000054559 8 1 0.000115795 -0.000028505 0.000011623 9 6 0.000493400 0.000164382 -0.000040925 10 6 -0.000071212 -0.000003959 -0.000056070 11 8 -0.000170217 -0.000087466 -0.000039472 12 8 0.000042320 0.000016129 0.000028637 13 8 -0.000208397 -0.000188081 -0.000169966 14 8 -0.000069592 0.000003225 -0.000039951 15 6 0.000073494 0.000117413 0.000193573 16 6 0.000029355 0.000073432 0.000090480 17 1 -0.000020133 -0.000027057 0.000003196 18 1 0.000023399 -0.000024369 0.000010005 19 1 -0.000017549 0.000137399 -0.000062685 20 1 0.000011943 0.000003181 -0.000042164 21 1 -0.000029494 0.000005226 -0.000014908 22 1 0.000012165 -0.000019266 0.000024761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657664 RMS 0.000175646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000648231 RMS 0.000138930 Search for a saddle point. Step number 32 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18635 0.00015 0.00051 0.00229 0.00382 Eigenvalues --- 0.01285 0.01505 0.01650 0.01934 0.02473 Eigenvalues --- 0.03484 0.04966 0.05405 0.05630 0.06010 Eigenvalues --- 0.06029 0.06054 0.06124 0.06402 0.08426 Eigenvalues --- 0.08848 0.09333 0.09803 0.11233 0.11388 Eigenvalues --- 0.12330 0.12812 0.13848 0.14366 0.14456 Eigenvalues --- 0.14605 0.14979 0.14997 0.17505 0.18186 Eigenvalues --- 0.18491 0.21684 0.21941 0.25640 0.25849 Eigenvalues --- 0.25934 0.26276 0.26350 0.26792 0.26943 Eigenvalues --- 0.27550 0.27714 0.27841 0.31173 0.35809 Eigenvalues --- 0.36500 0.42437 0.43725 0.49920 0.50554 Eigenvalues --- 0.52509 0.58432 0.70711 0.90483 0.91003 Eigenvectors required to have negative eigenvalues: D3 D4 A7 D9 D10 1 -0.32123 -0.31297 0.30691 -0.30445 -0.30053 A10 R1 R4 A9 A12 1 0.29209 -0.26807 -0.24194 -0.20537 -0.20535 RFO step: Lambda0=2.340733977D-06 Lambda=-1.40211572D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04033990 RMS(Int)= 0.00169497 Iteration 2 RMS(Cart)= 0.00175151 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69254 -0.00029 0.00000 -0.00028 -0.00028 2.69227 R2 2.07173 -0.00001 0.00000 0.00012 0.00012 2.07185 R3 2.79884 -0.00007 0.00000 -0.00003 -0.00003 2.79880 R4 2.68931 -0.00057 0.00000 0.00027 0.00027 2.68958 R5 2.06831 -0.00009 0.00000 -0.00026 -0.00026 2.06805 R6 2.80719 -0.00009 0.00000 0.00012 0.00012 2.80730 R7 2.62024 0.00033 0.00000 -0.00042 -0.00042 2.61982 R8 2.03893 0.00002 0.00000 -0.00028 -0.00028 2.03864 R9 2.03270 -0.00003 0.00000 0.00001 0.00001 2.03271 R10 2.28423 -0.00006 0.00000 -0.00016 -0.00016 2.28407 R11 2.61512 -0.00001 0.00000 0.00053 0.00053 2.61565 R12 2.28173 0.00005 0.00000 0.00019 0.00019 2.28192 R13 2.60803 -0.00008 0.00000 -0.00044 -0.00044 2.60759 R14 2.74423 -0.00010 0.00000 -0.00010 -0.00010 2.74413 R15 2.74578 0.00001 0.00000 0.00026 0.00026 2.74604 R16 2.06835 -0.00002 0.00000 -0.00010 -0.00010 2.06825 R17 2.07082 0.00000 0.00000 -0.00041 -0.00041 2.07042 R18 2.06867 -0.00004 0.00000 0.00011 0.00011 2.06878 R19 2.06910 -0.00004 0.00000 -0.00062 -0.00062 2.06848 R20 2.06850 0.00000 0.00000 0.00003 0.00003 2.06852 R21 2.06937 0.00000 0.00000 0.00064 0.00064 2.07001 A1 2.08893 -0.00008 0.00000 -0.00042 -0.00042 2.08851 A2 2.14899 0.00013 0.00000 0.00102 0.00102 2.15001 A3 1.98364 -0.00002 0.00000 -0.00022 -0.00022 1.98343 A4 2.14889 0.00005 0.00000 0.00033 0.00033 2.14921 A5 2.07366 -0.00010 0.00000 -0.00096 -0.00097 2.07269 A6 1.99327 0.00005 0.00000 -0.00063 -0.00063 1.99264 A7 1.80477 -0.00001 0.00000 -0.00349 -0.00349 1.80128 A8 2.20113 -0.00011 0.00000 0.00011 0.00011 2.20124 A9 2.27177 0.00013 0.00000 0.00344 0.00344 2.27521 A10 1.81107 0.00065 0.00000 0.00101 0.00100 1.81207 A11 2.19982 -0.00041 0.00000 -0.00169 -0.00169 2.19813 A12 2.26544 -0.00022 0.00000 0.00087 0.00087 2.26631 A13 2.29010 0.00005 0.00000 0.00053 0.00053 2.29063 A14 1.86800 0.00000 0.00000 0.00002 0.00002 1.86801 A15 2.12359 -0.00006 0.00000 -0.00075 -0.00075 2.12284 A16 2.25783 0.00001 0.00000 -0.00106 -0.00106 2.25677 A17 1.89544 0.00003 0.00000 0.00079 0.00079 1.89623 A18 2.12962 -0.00003 0.00000 0.00020 0.00020 2.12982 A19 2.03473 -0.00027 0.00000 -0.00214 -0.00214 2.03259 A20 2.03237 -0.00013 0.00000 0.00031 0.00031 2.03268 A21 1.88804 0.00006 0.00000 0.00339 0.00339 1.89143 A22 1.92900 0.00009 0.00000 -0.00115 -0.00115 1.92784 A23 1.79559 -0.00025 0.00000 -0.00315 -0.00315 1.79244 A24 1.93565 -0.00001 0.00000 -0.00020 -0.00020 1.93544 A25 1.95517 0.00002 0.00000 -0.00020 -0.00020 1.95497 A26 1.95467 0.00007 0.00000 0.00121 0.00121 1.95587 A27 1.90396 0.00001 0.00000 -0.00709 -0.00709 1.89687 A28 1.79074 -0.00006 0.00000 0.00054 0.00054 1.79128 A29 1.91865 0.00006 0.00000 0.00664 0.00664 1.92528 A30 1.95779 0.00000 0.00000 -0.00015 -0.00016 1.95763 A31 1.93150 -0.00002 0.00000 0.00012 0.00013 1.93163 A32 1.95578 0.00001 0.00000 -0.00006 -0.00007 1.95571 D1 -2.35834 -0.00008 0.00000 0.00068 0.00068 -2.35766 D2 0.66751 0.00002 0.00000 0.00235 0.00235 0.66986 D3 1.17693 -0.00017 0.00000 -0.00043 -0.00043 1.17650 D4 -2.08041 -0.00007 0.00000 0.00125 0.00125 -2.07916 D5 0.02259 0.00013 0.00000 0.00222 0.00222 0.02481 D6 3.10463 -0.00003 0.00000 -0.00169 -0.00169 3.10294 D7 -2.74665 0.00006 0.00000 0.00124 0.00124 -2.74541 D8 0.33539 -0.00010 0.00000 -0.00267 -0.00267 0.33272 D9 1.02028 -0.00013 0.00000 0.00269 0.00269 1.02297 D10 -2.22480 -0.00005 0.00000 0.00340 0.00340 -2.22140 D11 -2.53010 -0.00011 0.00000 -0.00115 -0.00115 -2.53124 D12 0.50800 -0.00003 0.00000 -0.00043 -0.00044 0.50757 D13 -0.41962 -0.00001 0.00000 -0.01424 -0.01424 -0.43386 D14 2.74791 0.00001 0.00000 -0.01155 -0.01155 2.73636 D15 2.34834 0.00001 0.00000 -0.01751 -0.01751 2.33083 D16 -0.76731 0.00003 0.00000 -0.01483 -0.01483 -0.78214 D17 0.35350 0.00009 0.00000 0.00073 0.00073 0.35422 D18 -2.66625 0.00000 0.00000 -0.00080 -0.00080 -2.66705 D19 -2.67868 0.00003 0.00000 0.00029 0.00029 -2.67839 D20 0.58476 -0.00006 0.00000 -0.00124 -0.00124 0.58352 D21 3.11399 0.00001 0.00000 -0.00391 -0.00391 3.11008 D22 -0.08024 -0.00013 0.00000 -0.00731 -0.00731 -0.08754 D23 -3.10881 0.00000 0.00000 0.00451 0.00451 -3.10430 D24 0.05644 0.00002 0.00000 0.00698 0.00698 0.06342 D25 -1.36819 -0.00004 0.00000 0.04081 0.04081 -1.32738 D26 0.75404 0.00005 0.00000 0.04202 0.04202 0.79606 D27 2.84362 0.00003 0.00000 0.04112 0.04112 2.88473 D28 1.17038 0.00003 0.00000 0.11240 0.11239 1.28277 D29 -3.03382 0.00001 0.00000 0.10933 0.10932 -2.92450 D30 -0.95049 0.00001 0.00000 0.11261 0.11262 -0.83787 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.182873 0.001800 NO RMS Displacement 0.040446 0.001200 NO Predicted change in Energy=-6.144896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.799859 0.465987 -0.588003 2 6 0 0.065928 1.439256 -0.446810 3 6 0 -0.818341 2.206051 0.362985 4 6 0 -2.070376 1.736541 -0.002986 5 1 0 -2.289069 0.186478 -1.528526 6 1 0 0.023944 1.435222 -1.540363 7 1 0 -3.025533 2.230717 0.019722 8 1 0 -0.531091 2.897547 1.139605 9 6 0 -1.294380 -0.691532 0.185426 10 6 0 1.383061 1.040646 0.112797 11 8 0 -1.046949 -0.816992 1.361835 12 8 0 2.032223 1.562488 0.987111 13 8 0 -1.199253 -1.756218 -0.693920 14 8 0 1.832062 -0.073428 -0.566393 15 6 0 -0.679860 -2.999027 -0.151396 16 6 0 3.094146 -0.638850 -0.120232 17 1 0 0.404698 -2.901010 -0.041891 18 1 0 -1.151188 -3.222880 0.811992 19 1 0 -0.950224 -3.729168 -0.920989 20 1 0 2.930957 -1.152404 0.832534 21 1 0 3.343157 -1.335124 -0.927311 22 1 0 3.846473 0.149749 -0.010611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109112 0.000000 3 C 2.212596 1.423262 0.000000 4 C 1.424686 2.202079 1.386350 0.000000 5 H 1.096374 2.878468 3.133613 2.185816 0.000000 6 H 2.274349 1.094365 2.219539 2.615434 2.628599 7 H 2.232909 3.225089 2.233861 1.075664 2.668027 8 H 3.241432 2.236014 1.078803 2.241171 4.190382 9 C 1.481063 2.605843 2.941789 2.556013 2.167472 10 C 3.309431 1.485560 2.503385 3.524755 4.111944 11 O 2.452504 3.098443 3.191982 3.070939 3.302120 12 O 4.285808 2.436726 2.988214 4.223968 5.186078 13 O 2.304374 3.445693 4.118460 3.665461 2.378724 14 O 3.671823 2.328463 3.617237 4.338483 4.239925 15 C 3.667607 4.510192 5.232265 4.937728 3.825373 16 C 5.038924 3.687178 4.861534 5.685816 5.625252 17 H 4.061401 4.372258 5.267050 5.256841 4.358789 18 H 3.998562 4.980108 5.457626 5.109300 4.289116 19 H 4.293260 5.288669 6.073944 5.654329 4.182569 20 H 5.197859 4.069621 5.055386 5.835874 5.883526 21 H 5.459830 4.320682 5.614521 6.292522 5.865040 22 H 5.684580 4.018161 5.111599 6.125934 6.320624 6 7 8 9 10 6 H 0.000000 7 H 3.516531 0.000000 8 H 3.103012 2.814434 0.000000 9 C 3.039639 3.400572 3.791379 0.000000 10 C 2.176195 4.567344 2.857691 3.189734 0.000000 11 O 3.826490 3.873576 3.756767 1.208677 3.303916 12 O 3.230713 5.192617 2.894170 4.097511 1.207541 13 O 3.521074 4.442998 5.046363 1.384144 3.891219 14 O 2.548319 5.408220 4.161924 3.274434 1.379877 15 C 4.699695 5.734256 6.038079 2.411560 4.543610 16 C 3.967957 6.760508 5.218777 4.399473 2.408904 17 H 4.603618 6.172917 5.991235 2.796486 4.064206 18 H 5.349058 5.820875 6.160477 2.611669 5.008886 19 H 5.291838 6.380601 6.952342 3.251127 5.409626 20 H 4.558198 6.898257 5.336869 4.299375 2.779113 21 H 4.366672 7.360184 6.098971 4.812395 3.250859 22 H 4.313271 7.180238 5.294947 5.212922 2.622466 11 12 13 14 15 11 O 0.000000 12 O 3.909430 0.000000 13 O 2.265275 4.927688 0.000000 14 O 3.543960 2.264875 3.469426 0.000000 15 C 2.680653 5.427616 1.452128 3.878286 0.000000 16 C 4.401922 2.683239 4.473355 1.453141 4.451351 17 H 2.901871 4.861121 2.075657 3.210559 1.094470 18 H 2.470119 5.750175 2.102660 4.551788 1.095617 19 H 3.701541 6.366903 2.001526 4.607741 1.094749 20 H 4.026959 2.863958 4.444467 2.080567 4.173264 21 H 4.978120 3.712103 4.567853 2.001386 4.422135 22 H 5.173372 2.506548 5.436817 2.101560 5.515641 16 17 18 19 20 16 C 0.000000 17 H 3.515200 0.000000 18 H 5.056590 1.803745 0.000000 19 H 5.152495 1.815068 1.816573 0.000000 20 H 1.094592 3.194406 4.577248 4.977762 0.000000 21 H 1.094614 3.445360 5.175706 4.915750 1.816686 22 H 1.095400 4.599340 6.085057 6.235630 1.801296 21 22 21 H 0.000000 22 H 1.816181 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.564203 -1.058951 -0.609340 2 6 0 -0.534654 -1.266682 -0.608022 3 6 0 -0.048999 -2.369532 0.149300 4 6 0 1.307080 -2.378834 -0.138672 5 1 0 2.176926 -0.912631 -1.506667 6 1 0 -0.429697 -1.194752 -1.694965 7 1 0 2.006381 -3.196164 -0.137448 8 1 0 -0.618406 -2.959646 0.850270 9 6 0 1.481404 0.140593 0.255406 10 6 0 -1.639185 -0.446169 -0.047972 11 8 0 1.229493 0.259149 1.431581 12 8 0 -2.486387 -0.751002 0.756691 13 8 0 1.841689 1.227020 -0.522878 14 8 0 -1.600084 0.803594 -0.631603 15 6 0 1.791397 2.528290 0.119651 16 6 0 -2.584814 1.766144 -0.167466 17 1 0 0.743915 2.837322 0.191383 18 1 0 2.254417 2.483704 1.111619 19 1 0 2.359140 3.159899 -0.571155 20 1 0 -2.298685 2.105780 0.832989 21 1 0 -2.508513 2.564720 -0.912203 22 1 0 -3.581753 1.312537 -0.151475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0993272 0.8912606 0.5731074 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5476717031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000546 0.000047 0.002733 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150779178567 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9962 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 0.000202633 -0.000080258 -0.000029019 2 6 0.000108154 -0.000059409 -0.000030000 3 6 -0.000072958 -0.000080505 -0.000092623 4 6 -0.000155176 0.000183119 0.000158168 5 1 0.000000080 0.000006329 0.000001762 6 1 -0.000000694 0.000008491 -0.000023122 7 1 -0.000010587 0.000017707 0.000026321 8 1 -0.000029155 0.000018453 -0.000015513 9 6 -0.000132090 -0.000042476 -0.000055954 10 6 -0.000055121 0.000011767 -0.000021844 11 8 0.000043206 0.000036166 0.000036829 12 8 -0.000013332 0.000014585 0.000054413 13 8 0.000045285 0.000059085 0.000048459 14 8 0.000050839 0.000062238 0.000075314 15 6 -0.000017897 -0.000036161 -0.000049959 16 6 -0.000030038 -0.000122217 -0.000092655 17 1 0.000007529 0.000017749 -0.000006373 18 1 -0.000008423 0.000007540 -0.000002938 19 1 0.000007744 -0.000036095 0.000015873 20 1 -0.000023065 0.000010562 0.000020578 21 1 0.000066122 -0.000032778 0.000003486 22 1 0.000016944 0.000036108 -0.000021203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202633 RMS 0.000063234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000205644 RMS 0.000052266 Search for a saddle point. Step number 33 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 26 27 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18666 0.00027 0.00033 0.00245 0.00389 Eigenvalues --- 0.01277 0.01505 0.01632 0.01931 0.02474 Eigenvalues --- 0.03480 0.04963 0.05405 0.05615 0.06009 Eigenvalues --- 0.06028 0.06054 0.06119 0.06392 0.08428 Eigenvalues --- 0.08857 0.09330 0.09794 0.11232 0.11387 Eigenvalues --- 0.12326 0.12811 0.13847 0.14364 0.14460 Eigenvalues --- 0.14630 0.14979 0.14999 0.17500 0.18225 Eigenvalues --- 0.18554 0.21684 0.21933 0.25641 0.25849 Eigenvalues --- 0.25933 0.26276 0.26350 0.26793 0.26944 Eigenvalues --- 0.27550 0.27714 0.27858 0.31209 0.35809 Eigenvalues --- 0.36500 0.42434 0.43723 0.49916 0.50554 Eigenvalues --- 0.52511 0.58438 0.70701 0.90482 0.91002 Eigenvectors required to have negative eigenvalues: D3 D4 A7 D9 D10 1 0.32211 0.31329 -0.30626 0.30434 0.30016 A10 R1 R4 A12 A9 1 -0.29239 0.26806 0.24175 0.20547 0.20508 RFO step: Lambda0=7.644124998D-08 Lambda=-4.57190477D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01836554 RMS(Int)= 0.00037031 Iteration 2 RMS(Cart)= 0.00038219 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69227 0.00011 0.00000 0.00022 0.00022 2.69248 R2 2.07185 0.00000 0.00000 -0.00003 -0.00003 2.07182 R3 2.79880 -0.00003 0.00000 -0.00003 -0.00003 2.79878 R4 2.68958 0.00013 0.00000 -0.00007 -0.00007 2.68951 R5 2.06805 0.00002 0.00000 0.00010 0.00010 2.06816 R6 2.80730 0.00002 0.00000 -0.00010 -0.00010 2.80721 R7 2.61982 -0.00007 0.00000 0.00007 0.00007 2.61989 R8 2.03864 -0.00001 0.00000 0.00012 0.00012 2.03876 R9 2.03271 0.00002 0.00000 0.00000 0.00000 2.03271 R10 2.28407 0.00004 0.00000 0.00004 0.00004 2.28411 R11 2.61565 -0.00001 0.00000 -0.00016 -0.00016 2.61550 R12 2.28192 0.00004 0.00000 -0.00006 -0.00006 2.28186 R13 2.60759 0.00007 0.00000 0.00023 0.00023 2.60782 R14 2.74413 0.00002 0.00000 0.00004 0.00004 2.74417 R15 2.74604 0.00004 0.00000 -0.00013 -0.00013 2.74591 R16 2.06825 0.00001 0.00000 0.00004 0.00004 2.06829 R17 2.07042 0.00000 0.00000 0.00009 0.00009 2.07051 R18 2.06878 0.00001 0.00000 -0.00003 -0.00003 2.06875 R19 2.06848 0.00002 0.00000 0.00026 0.00026 2.06874 R20 2.06852 0.00003 0.00000 0.00004 0.00004 2.06856 R21 2.07001 0.00004 0.00000 -0.00025 -0.00025 2.06975 A1 2.08851 -0.00001 0.00000 0.00000 0.00000 2.08851 A2 2.15001 0.00000 0.00000 -0.00013 -0.00013 2.14987 A3 1.98343 0.00000 0.00000 0.00009 0.00009 1.98352 A4 2.14921 -0.00001 0.00000 -0.00008 -0.00008 2.14914 A5 2.07269 -0.00001 0.00000 0.00020 0.00020 2.07289 A6 1.99264 0.00002 0.00000 0.00041 0.00041 1.99305 A7 1.80128 0.00012 0.00000 0.00120 0.00120 1.80248 A8 2.20124 -0.00003 0.00000 -0.00009 -0.00009 2.20115 A9 2.27521 -0.00009 0.00000 -0.00113 -0.00113 2.27408 A10 1.81207 -0.00020 0.00000 -0.00038 -0.00038 1.81169 A11 2.19813 0.00012 0.00000 0.00053 0.00053 2.19866 A12 2.26631 0.00008 0.00000 -0.00018 -0.00018 2.26612 A13 2.29063 -0.00003 0.00000 -0.00021 -0.00021 2.29043 A14 1.86801 -0.00001 0.00000 0.00006 0.00006 1.86808 A15 2.12284 0.00004 0.00000 0.00022 0.00022 2.12306 A16 2.25677 -0.00002 0.00000 0.00056 0.00056 2.25733 A17 1.89623 -0.00002 0.00000 -0.00038 -0.00038 1.89585 A18 2.12982 0.00004 0.00000 -0.00014 -0.00014 2.12968 A19 2.03259 0.00007 0.00000 0.00050 0.00050 2.03309 A20 2.03268 0.00021 0.00000 0.00003 0.00003 2.03271 A21 1.89143 -0.00003 0.00000 -0.00077 -0.00077 1.89067 A22 1.92784 -0.00002 0.00000 0.00019 0.00019 1.92804 A23 1.79244 0.00007 0.00000 0.00078 0.00078 1.79322 A24 1.93544 0.00001 0.00000 0.00005 0.00005 1.93549 A25 1.95497 0.00000 0.00000 0.00006 0.00006 1.95503 A26 1.95587 -0.00002 0.00000 -0.00028 -0.00028 1.95559 A27 1.89687 -0.00005 0.00000 0.00347 0.00347 1.90034 A28 1.79128 0.00012 0.00000 -0.00008 -0.00008 1.79120 A29 1.92528 -0.00005 0.00000 -0.00334 -0.00334 1.92194 A30 1.95763 0.00000 0.00000 0.00011 0.00010 1.95774 A31 1.93163 0.00001 0.00000 -0.00008 -0.00008 1.93155 A32 1.95571 -0.00003 0.00000 -0.00005 -0.00005 1.95566 D1 -2.35766 0.00002 0.00000 -0.00005 -0.00005 -2.35771 D2 0.66986 -0.00001 0.00000 -0.00039 -0.00039 0.66948 D3 1.17650 0.00002 0.00000 0.00005 0.00005 1.17655 D4 -2.07916 0.00000 0.00000 -0.00029 -0.00029 -2.07945 D5 0.02481 -0.00003 0.00000 0.00066 0.00066 0.02547 D6 3.10294 0.00002 0.00000 0.00207 0.00207 3.10502 D7 -2.74541 -0.00002 0.00000 0.00076 0.00076 -2.74465 D8 0.33272 0.00003 0.00000 0.00218 0.00218 0.33490 D9 1.02297 0.00004 0.00000 -0.00066 -0.00066 1.02231 D10 -2.22140 0.00001 0.00000 -0.00090 -0.00090 -2.22230 D11 -2.53124 0.00004 0.00000 0.00095 0.00095 -2.53029 D12 0.50757 0.00002 0.00000 0.00072 0.00072 0.50829 D13 -0.43386 0.00002 0.00000 0.01138 0.01138 -0.42248 D14 2.73636 0.00001 0.00000 0.00999 0.00999 2.74635 D15 2.33083 0.00002 0.00000 0.01275 0.01275 2.34358 D16 -0.78214 0.00001 0.00000 0.01135 0.01135 -0.77079 D17 0.35422 -0.00004 0.00000 -0.00063 -0.00063 0.35359 D18 -2.66705 -0.00002 0.00000 -0.00034 -0.00034 -2.66739 D19 -2.67839 -0.00002 0.00000 -0.00048 -0.00048 -2.67887 D20 0.58352 0.00000 0.00000 -0.00019 -0.00019 0.58333 D21 3.11008 -0.00003 0.00000 0.00084 0.00084 3.11092 D22 -0.08754 0.00002 0.00000 0.00207 0.00207 -0.08547 D23 -3.10430 0.00000 0.00000 -0.00260 -0.00260 -3.10690 D24 0.06342 -0.00001 0.00000 -0.00389 -0.00389 0.05953 D25 -1.32738 0.00001 0.00000 -0.00838 -0.00838 -1.33577 D26 0.79606 -0.00001 0.00000 -0.00870 -0.00870 0.78737 D27 2.88473 0.00000 0.00000 -0.00850 -0.00850 2.87623 D28 1.28277 -0.00004 0.00000 -0.05610 -0.05610 1.22667 D29 -2.92450 -0.00001 0.00000 -0.05448 -0.05448 -2.97898 D30 -0.83787 0.00000 0.00000 -0.05614 -0.05614 -0.89401 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.090649 0.001800 NO RMS Displacement 0.018380 0.001200 NO Predicted change in Energy=-2.271016D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800569 0.466320 -0.589774 2 6 0 0.066891 1.437584 -0.442863 3 6 0 -0.819329 2.204298 0.364812 4 6 0 -2.071261 1.736586 -0.003935 5 1 0 -2.288164 0.188148 -1.531512 6 1 0 0.027573 1.433768 -1.536570 7 1 0 -3.025775 2.232064 0.017419 8 1 0 -0.533891 2.895102 1.142800 9 6 0 -1.297599 -0.692292 0.183627 10 6 0 1.381759 1.036911 0.120450 11 8 0 -1.053316 -0.818966 1.360584 12 8 0 2.024190 1.550418 1.004572 13 8 0 -1.198892 -1.755511 -0.696968 14 8 0 1.837414 -0.069132 -0.567619 15 6 0 -0.682192 -2.999647 -0.154853 16 6 0 3.099967 -0.634000 -0.122307 17 1 0 0.403002 -2.904516 -0.048968 18 1 0 -1.151092 -3.221017 0.810347 19 1 0 -0.957130 -3.730166 -0.922441 20 1 0 2.951378 -1.108584 0.852951 21 1 0 3.325630 -1.363514 -0.906596 22 1 0 3.861932 0.150191 -0.058581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110058 0.000000 3 C 2.212383 1.423227 0.000000 4 C 1.424801 2.203124 1.386385 0.000000 5 H 1.096357 2.879675 3.133430 2.185909 0.000000 6 H 2.274749 1.094421 2.219508 2.616443 2.629492 7 H 2.233308 3.226088 2.233799 1.075663 2.668492 8 H 3.241184 2.235984 1.078866 2.240685 4.190110 9 C 1.481050 2.605896 2.941395 2.556010 2.167510 10 C 3.310167 1.485509 2.503456 3.525388 4.113114 11 O 2.452395 3.098274 3.191620 3.070663 3.302022 12 O 4.283222 2.436970 2.987047 4.221903 5.184969 13 O 2.304352 3.444217 4.117224 3.665524 2.379242 14 O 3.677244 2.328199 3.618867 4.342361 4.244488 15 C 3.667812 4.509223 5.231625 4.938035 3.825751 16 C 5.044252 3.686972 4.863548 5.689928 5.629719 17 H 4.063339 4.372866 5.269278 5.259642 4.359459 18 H 3.997325 4.975599 5.453679 5.107602 4.289481 19 H 4.293314 5.290015 6.074033 5.654231 4.182799 20 H 5.209873 4.059848 5.042985 5.835764 5.900846 21 H 5.452209 4.322103 5.614841 6.289026 5.857718 22 H 5.696141 4.025840 5.129602 6.141857 6.324132 6 7 8 9 10 6 H 0.000000 7 H 3.517825 0.000000 8 H 3.103187 2.813466 0.000000 9 C 3.038962 3.400894 3.791130 0.000000 10 C 2.176472 4.567862 2.857935 3.189528 0.000000 11 O 3.825785 3.873432 3.756532 1.208697 3.303301 12 O 3.233805 5.190497 2.893279 4.091208 1.207510 13 O 3.518615 4.443940 5.045313 1.384061 3.889158 14 O 2.544229 5.411874 4.163569 3.283444 1.379997 15 C 4.697667 5.735229 6.037712 2.411883 4.541969 16 C 3.964267 6.764507 5.221109 4.408580 2.408965 17 H 4.601588 6.176194 5.994468 2.800013 4.064666 18 H 5.344558 5.820590 6.156166 2.609347 5.002124 19 H 5.292732 6.380503 6.952592 3.250843 5.411381 20 H 4.552143 6.898145 5.316071 4.321469 2.757428 21 H 4.370221 7.356788 6.101781 4.797225 3.255072 22 H 4.305152 7.195865 5.319879 5.233469 2.639996 11 12 13 14 15 11 O 0.000000 12 O 3.900227 0.000000 13 O 2.265354 4.920637 0.000000 14 O 3.554791 2.264865 3.475595 0.000000 15 C 2.681353 5.419582 1.452150 3.886734 0.000000 16 C 4.413948 2.683064 4.479756 1.453072 4.461174 17 H 2.908130 4.856402 2.075134 3.219617 1.094490 18 H 2.466206 5.734696 2.102853 4.556790 1.095666 19 H 3.700884 6.362879 2.002136 4.619366 1.094733 20 H 4.047115 2.820099 4.477221 2.083121 4.218367 21 H 4.961029 3.719853 4.546307 2.001278 4.393710 22 H 5.207010 2.543270 5.445289 2.099022 5.529901 16 17 18 19 20 16 C 0.000000 17 H 3.526222 0.000000 18 H 5.063004 1.803831 0.000000 19 H 5.165898 1.815107 1.816427 0.000000 20 H 1.094731 3.245466 4.614591 5.030025 0.000000 21 H 1.094634 3.413498 5.141912 4.893192 1.816882 22 H 1.095266 4.614707 6.103318 6.247142 1.801253 21 22 21 H 0.000000 22 H 1.816054 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.571491 -1.048714 -0.611787 2 6 0 -0.527145 -1.267930 -0.608028 3 6 0 -0.033527 -2.369357 0.146143 4 6 0 1.322412 -2.370862 -0.142806 5 1 0 2.182638 -0.897520 -1.509361 6 1 0 -0.423630 -1.192739 -1.694944 7 1 0 2.025968 -3.184533 -0.143391 8 1 0 -0.598280 -2.964416 0.846792 9 6 0 1.482450 0.148933 0.254944 10 6 0 -1.635111 -0.454690 -0.044299 11 8 0 1.231416 0.263841 1.431688 12 8 0 -2.472780 -0.761846 0.769363 13 8 0 1.833069 1.239002 -0.522513 14 8 0 -1.611804 0.791989 -0.635604 15 6 0 1.776480 2.539124 0.121862 16 6 0 -2.603970 1.747141 -0.172237 17 1 0 0.727611 2.844480 0.189231 18 1 0 2.235071 2.494344 1.115931 19 1 0 2.345408 3.174011 -0.564928 20 1 0 -2.350661 2.054525 0.847462 21 1 0 -2.499249 2.567743 -0.889083 22 1 0 -3.602569 1.298365 -0.203946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0991242 0.8898817 0.5730706 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4835960596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000269 -0.000279 -0.003256 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150781236385 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9962 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 -0.000075046 -0.000014709 0.000062556 2 6 0.000001450 0.000055284 0.000012639 3 6 0.000034818 -0.000040935 0.000007268 4 6 0.000034218 -0.000020775 -0.000069297 5 1 0.000000801 0.000008161 0.000003889 6 1 -0.000011819 -0.000012561 0.000017434 7 1 -0.000006060 -0.000013712 -0.000003494 8 1 0.000015765 -0.000000172 -0.000006617 9 6 0.000051848 0.000034236 -0.000031712 10 6 -0.000001874 0.000000557 0.000011806 11 8 -0.000019808 -0.000007000 0.000007155 12 8 0.000002937 -0.000001911 -0.000001207 13 8 -0.000020989 -0.000016446 -0.000015658 14 8 -0.000008938 -0.000004379 -0.000025892 15 6 0.000006517 0.000008494 0.000016036 16 6 0.000003432 0.000014289 0.000025285 17 1 -0.000002273 -0.000000324 -0.000002088 18 1 0.000001571 -0.000001224 0.000000587 19 1 -0.000000739 0.000010923 -0.000004949 20 1 0.000005368 0.000002267 -0.000004790 21 1 -0.000012893 0.000005878 -0.000003896 22 1 0.000001715 -0.000005941 0.000004945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075046 RMS 0.000022191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066133 RMS 0.000018181 Search for a saddle point. Step number 34 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 26 27 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18707 0.00030 0.00039 0.00235 0.00398 Eigenvalues --- 0.01273 0.01504 0.01621 0.01929 0.02477 Eigenvalues --- 0.03475 0.04960 0.05407 0.05607 0.06010 Eigenvalues --- 0.06028 0.06055 0.06116 0.06390 0.08428 Eigenvalues --- 0.08864 0.09332 0.09792 0.11232 0.11388 Eigenvalues --- 0.12324 0.12810 0.13847 0.14367 0.14467 Eigenvalues --- 0.14646 0.14980 0.15008 0.17497 0.18250 Eigenvalues --- 0.18608 0.21683 0.21937 0.25644 0.25850 Eigenvalues --- 0.25934 0.26278 0.26350 0.26793 0.26944 Eigenvalues --- 0.27550 0.27714 0.27871 0.31253 0.35810 Eigenvalues --- 0.36501 0.42432 0.43720 0.49918 0.50556 Eigenvalues --- 0.52514 0.58447 0.70690 0.90483 0.91001 Eigenvectors required to have negative eigenvalues: D3 D4 A7 D9 D10 1 0.32270 0.31335 -0.30611 0.30434 0.29987 A10 R1 R4 A12 A9 1 -0.29258 0.26792 0.24155 0.20559 0.20514 RFO step: Lambda0=4.900644242D-08 Lambda=-1.20700403D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159184 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69248 -0.00005 0.00000 0.00001 0.00001 2.69250 R2 2.07182 -0.00001 0.00000 0.00001 0.00001 2.07183 R3 2.79878 -0.00003 0.00000 -0.00005 -0.00005 2.79873 R4 2.68951 -0.00006 0.00000 0.00003 0.00003 2.68954 R5 2.06816 -0.00002 0.00000 -0.00003 -0.00003 2.06812 R6 2.80721 -0.00001 0.00000 -0.00001 -0.00001 2.80720 R7 2.61989 0.00004 0.00000 -0.00008 -0.00008 2.61981 R8 2.03876 0.00000 0.00000 -0.00001 -0.00001 2.03875 R9 2.03271 0.00000 0.00000 0.00000 0.00000 2.03271 R10 2.28411 0.00000 0.00000 0.00000 0.00000 2.28410 R11 2.61550 0.00000 0.00000 0.00003 0.00003 2.61553 R12 2.28186 0.00000 0.00000 0.00000 0.00000 2.28186 R13 2.60782 -0.00001 0.00000 0.00001 0.00001 2.60783 R14 2.74417 -0.00001 0.00000 -0.00001 -0.00001 2.74416 R15 2.74591 0.00000 0.00000 0.00002 0.00002 2.74593 R16 2.06829 0.00000 0.00000 -0.00001 -0.00001 2.06828 R17 2.07051 0.00000 0.00000 -0.00001 -0.00001 2.07050 R18 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R19 2.06874 -0.00001 0.00000 -0.00004 -0.00004 2.06871 R20 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R21 2.06975 0.00000 0.00000 0.00000 0.00000 2.06976 A1 2.08851 -0.00002 0.00000 -0.00013 -0.00013 2.08838 A2 2.14987 0.00003 0.00000 0.00022 0.00022 2.15009 A3 1.98352 0.00000 0.00000 -0.00002 -0.00002 1.98350 A4 2.14914 0.00001 0.00000 0.00002 0.00002 2.14916 A5 2.07289 -0.00002 0.00000 -0.00013 -0.00013 2.07276 A6 1.99305 0.00002 0.00000 0.00008 0.00008 1.99313 A7 1.80248 0.00004 0.00000 -0.00012 -0.00012 1.80235 A8 2.20115 -0.00004 0.00000 -0.00008 -0.00008 2.20107 A9 2.27408 0.00000 0.00000 0.00022 0.00022 2.27430 A10 1.81169 0.00007 0.00000 -0.00002 -0.00002 1.81167 A11 2.19866 -0.00005 0.00000 -0.00011 -0.00011 2.19855 A12 2.26612 -0.00002 0.00000 0.00016 0.00016 2.26628 A13 2.29043 0.00000 0.00000 0.00002 0.00002 2.29045 A14 1.86808 -0.00001 0.00000 -0.00002 -0.00002 1.86806 A15 2.12306 0.00000 0.00000 -0.00002 -0.00002 2.12304 A16 2.25733 0.00000 0.00000 0.00001 0.00001 2.25734 A17 1.89585 0.00000 0.00000 0.00001 0.00001 1.89586 A18 2.12968 0.00000 0.00000 -0.00002 -0.00002 2.12966 A19 2.03309 -0.00002 0.00000 -0.00008 -0.00008 2.03301 A20 2.03271 -0.00003 0.00000 -0.00009 -0.00009 2.03262 A21 1.89067 0.00000 0.00000 0.00002 0.00002 1.89069 A22 1.92804 0.00001 0.00000 0.00003 0.00003 1.92807 A23 1.79322 -0.00002 0.00000 -0.00012 -0.00012 1.79310 A24 1.93549 0.00000 0.00000 0.00003 0.00003 1.93551 A25 1.95503 0.00000 0.00000 -0.00002 -0.00002 1.95501 A26 1.95559 0.00001 0.00000 0.00005 0.00005 1.95564 A27 1.90034 0.00001 0.00000 -0.00014 -0.00014 1.90019 A28 1.79120 -0.00003 0.00000 -0.00011 -0.00011 1.79109 A29 1.92194 0.00001 0.00000 0.00024 0.00024 1.92219 A30 1.95774 0.00000 0.00000 0.00004 0.00004 1.95778 A31 1.93155 -0.00001 0.00000 -0.00005 -0.00005 1.93150 A32 1.95566 0.00000 0.00000 0.00002 0.00002 1.95568 D1 -2.35771 -0.00001 0.00000 0.00015 0.00015 -2.35756 D2 0.66948 0.00001 0.00000 0.00041 0.00041 0.66988 D3 1.17655 -0.00003 0.00000 -0.00007 -0.00007 1.17648 D4 -2.07945 -0.00001 0.00000 0.00018 0.00018 -2.07926 D5 0.02547 0.00002 0.00000 0.00061 0.00061 0.02608 D6 3.10502 0.00000 0.00000 0.00039 0.00039 3.10540 D7 -2.74465 0.00001 0.00000 0.00043 0.00043 -2.74422 D8 0.33490 -0.00001 0.00000 0.00020 0.00020 0.33510 D9 1.02231 -0.00001 0.00000 0.00027 0.00027 1.02258 D10 -2.22230 0.00000 0.00000 0.00045 0.00045 -2.22185 D11 -2.53029 -0.00001 0.00000 0.00022 0.00022 -2.53007 D12 0.50829 0.00000 0.00000 0.00040 0.00040 0.50868 D13 -0.42248 0.00000 0.00000 0.00084 0.00084 -0.42164 D14 2.74635 0.00000 0.00000 0.00089 0.00089 2.74723 D15 2.34358 0.00000 0.00000 0.00078 0.00078 2.34436 D16 -0.77079 0.00001 0.00000 0.00083 0.00083 -0.76996 D17 0.35359 0.00001 0.00000 -0.00010 -0.00010 0.35350 D18 -2.66739 0.00000 0.00000 -0.00034 -0.00034 -2.66773 D19 -2.67887 0.00000 0.00000 -0.00026 -0.00026 -2.67913 D20 0.58333 -0.00001 0.00000 -0.00051 -0.00051 0.58283 D21 3.11092 0.00000 0.00000 -0.00049 -0.00049 3.11043 D22 -0.08547 -0.00002 0.00000 -0.00069 -0.00069 -0.08617 D23 -3.10690 0.00001 0.00000 0.00038 0.00038 -3.10652 D24 0.05953 0.00001 0.00000 0.00043 0.00043 0.05996 D25 -1.33577 0.00000 0.00000 0.00032 0.00032 -1.33545 D26 0.78737 0.00000 0.00000 0.00038 0.00038 0.78775 D27 2.87623 0.00000 0.00000 0.00039 0.00039 2.87662 D28 1.22667 0.00001 0.00000 0.00309 0.00309 1.22977 D29 -2.97898 0.00000 0.00000 0.00302 0.00302 -2.97596 D30 -0.89401 0.00000 0.00000 0.00310 0.00310 -0.89091 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007238 0.001800 NO RMS Displacement 0.001592 0.001200 NO Predicted change in Energy=-3.584693D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800744 0.466411 -0.589430 2 6 0 0.066661 1.437334 -0.443220 3 6 0 -0.819203 2.204615 0.364334 4 6 0 -2.071218 1.736918 -0.003996 5 1 0 -2.288494 0.188122 -1.531062 6 1 0 0.027254 1.433206 -1.536906 7 1 0 -3.025781 2.232296 0.017490 8 1 0 -0.533341 2.895803 1.141817 9 6 0 -1.297657 -0.692100 0.183991 10 6 0 1.381416 1.036480 0.120220 11 8 0 -1.053536 -0.818795 1.360978 12 8 0 2.023659 1.549664 1.004667 13 8 0 -1.198858 -1.755338 -0.696598 14 8 0 1.837277 -0.069264 -0.568203 15 6 0 -0.681421 -2.999179 -0.154518 16 6 0 3.099526 -0.634472 -0.122422 17 1 0 0.403729 -2.903474 -0.048735 18 1 0 -1.150132 -3.220856 0.810700 19 1 0 -0.956023 -3.729754 -0.922175 20 1 0 2.949449 -1.112236 0.851033 21 1 0 3.327080 -1.361319 -0.908639 22 1 0 3.860881 0.149985 -0.054751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109803 0.000000 3 C 2.212339 1.423243 0.000000 4 C 1.424808 2.202996 1.386344 0.000000 5 H 1.096365 2.879355 3.133303 2.185843 0.000000 6 H 2.274638 1.094403 2.219521 2.616417 2.629251 7 H 2.233253 3.226053 2.233843 1.075663 2.668380 8 H 3.241215 2.235951 1.078859 2.240752 4.190034 9 C 1.481022 2.605618 2.941497 2.556143 2.167477 10 C 3.309792 1.485506 2.503368 3.525155 4.112746 11 O 2.452379 3.098401 3.192056 3.070912 3.301953 12 O 4.282598 2.436973 2.986779 4.221431 5.184437 13 O 2.304326 3.443674 4.117153 3.665592 2.379217 14 O 3.677308 2.328205 3.618983 4.342459 4.244447 15 C 3.667744 4.508394 5.231411 4.938098 3.825760 16 C 5.044074 3.686945 4.863515 5.689825 5.629538 17 H 4.063026 4.371710 5.268659 5.259335 4.359280 18 H 3.997449 4.975101 5.453851 5.107999 4.289621 19 H 4.293259 5.289053 6.073760 5.654310 4.182819 20 H 5.208780 4.060279 5.043918 5.835739 5.899268 21 H 5.453171 4.321968 5.614981 6.289600 5.858571 22 H 5.695613 4.025455 5.128384 6.140907 6.324221 6 7 8 9 10 6 H 0.000000 7 H 3.517913 0.000000 8 H 3.103065 2.813647 0.000000 9 C 3.038717 3.400916 3.791393 0.000000 10 C 2.176514 4.567703 2.857802 3.188963 0.000000 11 O 3.825878 3.873483 3.757243 1.208695 3.303107 12 O 3.234005 5.190120 2.892948 4.090251 1.207510 13 O 3.517994 4.443962 5.045374 1.384078 3.888348 14 O 2.544010 5.411982 4.163606 3.283523 1.380002 15 C 4.696727 5.735324 6.037651 2.411834 4.540629 16 C 3.964204 6.764416 5.221002 4.408223 2.408912 17 H 4.600345 6.175926 5.993925 2.799830 4.062961 18 H 5.343948 5.821006 6.156589 2.609431 5.001040 19 H 5.291586 6.380667 6.952462 3.250793 5.409916 20 H 4.552005 6.898120 5.317777 4.319649 2.758586 21 H 4.369547 7.357352 6.101664 4.798946 3.254781 22 H 4.305826 7.194954 5.317940 5.232267 2.638984 11 12 13 14 15 11 O 0.000000 12 O 3.899447 0.000000 13 O 2.265358 4.919549 0.000000 14 O 3.555324 2.264859 3.475262 0.000000 15 C 2.681281 5.417854 1.452147 3.885791 0.000000 16 C 4.413884 2.682959 4.479076 1.453084 4.459645 17 H 2.908057 4.854304 2.075145 3.218330 1.094486 18 H 2.466178 5.733100 2.102870 4.556151 1.095662 19 H 3.700808 6.361091 2.002042 4.618117 1.094735 20 H 4.045991 2.822481 4.474058 2.083014 4.213657 21 H 4.963395 3.719337 4.548003 2.001204 4.395380 22 H 5.205220 2.541034 5.444555 2.099209 5.528082 16 17 18 19 20 16 C 0.000000 17 H 3.524362 0.000000 18 H 5.061590 1.803841 0.000000 19 H 5.164093 1.815093 1.816456 0.000000 20 H 1.094713 3.240187 4.610257 5.024777 0.000000 21 H 1.094634 3.415210 5.143873 4.894348 1.816891 22 H 1.095268 4.612543 6.100969 6.245587 1.801209 21 22 21 H 0.000000 22 H 1.816069 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.572573 -1.047236 -0.611562 2 6 0 -0.525606 -1.268373 -0.608196 3 6 0 -0.031235 -2.369584 0.145828 4 6 0 1.324716 -2.369723 -0.142868 5 1 0 2.183630 -0.895415 -1.509101 6 1 0 -0.422108 -1.192909 -1.695077 7 1 0 2.029226 -3.182568 -0.143325 8 1 0 -0.595764 -2.965352 0.846046 9 6 0 1.482193 0.150337 0.255084 10 6 0 -1.634220 -0.456168 -0.044257 11 8 0 1.231333 0.265033 1.431883 12 8 0 -2.471185 -0.763956 0.769891 13 8 0 1.831459 1.240769 -0.522505 14 8 0 -1.612613 0.790311 -0.636059 15 6 0 1.772750 2.540887 0.121683 16 6 0 -2.605379 1.744594 -0.172148 17 1 0 0.723396 2.844573 0.188996 18 1 0 2.231444 2.497042 1.115742 19 1 0 2.340619 3.176511 -0.565304 20 1 0 -2.349629 2.054878 0.846042 21 1 0 -2.504248 2.563628 -0.891300 22 1 0 -3.603263 1.293953 -0.199782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0990108 0.8901628 0.5731919 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4971423799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000030 -0.000523 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150781279449 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9962 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 -0.000019554 -0.000016240 0.000019693 2 6 0.000006427 0.000011433 -0.000004630 3 6 0.000002458 -0.000007613 0.000006306 4 6 0.000009974 0.000000807 -0.000016196 5 1 0.000001507 0.000003907 -0.000000252 6 1 -0.000001423 -0.000000499 0.000006480 7 1 -0.000002027 -0.000005343 0.000000010 8 1 0.000004582 0.000001036 -0.000002899 9 6 0.000008817 0.000014441 -0.000012566 10 6 -0.000005189 0.000000139 0.000000533 11 8 -0.000005433 -0.000001702 0.000004946 12 8 0.000001531 0.000000587 0.000000604 13 8 -0.000004207 -0.000003614 -0.000001838 14 8 0.000002648 0.000000371 0.000000546 15 6 0.000001709 0.000000831 0.000000797 16 6 -0.000001518 -0.000000490 0.000001282 17 1 -0.000000790 0.000000587 -0.000000705 18 1 -0.000000247 -0.000000095 0.000000039 19 1 0.000000305 0.000000696 -0.000000491 20 1 -0.000000674 0.000000666 -0.000001734 21 1 0.000000013 -0.000000871 -0.000000245 22 1 0.000001091 0.000000967 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019693 RMS 0.000006042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000023404 RMS 0.000005153 Search for a saddle point. Step number 35 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 26 27 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18662 0.00037 0.00044 0.00233 0.00399 Eigenvalues --- 0.01267 0.01487 0.01595 0.01927 0.02470 Eigenvalues --- 0.03472 0.04957 0.05409 0.05601 0.06010 Eigenvalues --- 0.06027 0.06055 0.06111 0.06387 0.08428 Eigenvalues --- 0.08870 0.09332 0.09773 0.11232 0.11388 Eigenvalues --- 0.12320 0.12809 0.13846 0.14366 0.14473 Eigenvalues --- 0.14660 0.14981 0.15015 0.17493 0.18267 Eigenvalues --- 0.18665 0.21682 0.21938 0.25640 0.25850 Eigenvalues --- 0.25934 0.26279 0.26350 0.26792 0.26945 Eigenvalues --- 0.27550 0.27714 0.27883 0.31263 0.35809 Eigenvalues --- 0.36499 0.42425 0.43711 0.49916 0.50555 Eigenvalues --- 0.52518 0.58455 0.70679 0.90482 0.91000 Eigenvectors required to have negative eigenvalues: D3 D4 A7 D9 D10 1 -0.32392 -0.31351 0.30583 -0.30402 -0.29883 A10 R1 R4 A12 A9 1 0.29269 -0.26788 -0.24132 -0.20570 -0.20504 RFO step: Lambda0=2.635738322D-09 Lambda=-1.15606594D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067331 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69250 -0.00001 0.00000 0.00002 0.00002 2.69252 R2 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R3 2.79873 -0.00001 0.00000 -0.00005 -0.00005 2.79868 R4 2.68954 -0.00001 0.00000 0.00002 0.00002 2.68956 R5 2.06812 -0.00001 0.00000 -0.00002 -0.00002 2.06810 R6 2.80720 0.00000 0.00000 0.00000 0.00000 2.80720 R7 2.61981 0.00001 0.00000 -0.00003 -0.00003 2.61978 R8 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R9 2.03271 0.00000 0.00000 0.00000 0.00000 2.03271 R10 2.28410 0.00000 0.00000 0.00000 0.00000 2.28411 R11 2.61553 0.00000 0.00000 0.00001 0.00001 2.61554 R12 2.28186 0.00000 0.00000 0.00000 0.00000 2.28187 R13 2.60783 0.00000 0.00000 0.00000 0.00000 2.60782 R14 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R15 2.74593 0.00000 0.00000 -0.00001 -0.00001 2.74592 R16 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 R17 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R18 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R19 2.06871 0.00000 0.00000 -0.00001 -0.00001 2.06870 R20 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R21 2.06976 0.00000 0.00000 0.00002 0.00002 2.06978 A1 2.08838 -0.00001 0.00000 -0.00005 -0.00005 2.08833 A2 2.15009 0.00001 0.00000 0.00006 0.00006 2.15015 A3 1.98350 0.00000 0.00000 0.00003 0.00003 1.98353 A4 2.14916 0.00000 0.00000 0.00000 0.00000 2.14915 A5 2.07276 -0.00001 0.00000 -0.00004 -0.00004 2.07271 A6 1.99313 0.00000 0.00000 0.00004 0.00004 1.99317 A7 1.80235 0.00002 0.00000 -0.00001 -0.00001 1.80234 A8 2.20107 -0.00001 0.00000 -0.00004 -0.00004 2.20103 A9 2.27430 0.00000 0.00000 0.00006 0.00006 2.27436 A10 1.81167 0.00002 0.00000 0.00002 0.00002 1.81169 A11 2.19855 -0.00002 0.00000 -0.00006 -0.00006 2.19849 A12 2.26628 -0.00001 0.00000 0.00005 0.00005 2.26633 A13 2.29045 0.00000 0.00000 -0.00001 -0.00001 2.29044 A14 1.86806 0.00000 0.00000 0.00000 0.00000 1.86806 A15 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A16 2.25734 0.00000 0.00000 -0.00002 -0.00002 2.25733 A17 1.89586 0.00000 0.00000 0.00003 0.00003 1.89588 A18 2.12966 0.00000 0.00000 -0.00001 -0.00001 2.12965 A19 2.03301 0.00000 0.00000 -0.00002 -0.00002 2.03299 A20 2.03262 0.00000 0.00000 0.00003 0.00003 2.03264 A21 1.89069 0.00000 0.00000 0.00003 0.00003 1.89072 A22 1.92807 0.00000 0.00000 -0.00003 -0.00003 1.92804 A23 1.79310 0.00000 0.00000 -0.00002 -0.00002 1.79308 A24 1.93551 0.00000 0.00000 0.00001 0.00001 1.93553 A25 1.95501 0.00000 0.00000 -0.00001 -0.00001 1.95500 A26 1.95564 0.00000 0.00000 0.00001 0.00001 1.95565 A27 1.90019 0.00000 0.00000 -0.00010 -0.00010 1.90009 A28 1.79109 0.00000 0.00000 0.00003 0.00003 1.79112 A29 1.92219 0.00000 0.00000 0.00007 0.00007 1.92226 A30 1.95778 0.00000 0.00000 -0.00001 -0.00001 1.95777 A31 1.93150 0.00000 0.00000 0.00001 0.00001 1.93151 A32 1.95568 0.00000 0.00000 -0.00001 -0.00001 1.95567 D1 -2.35756 0.00000 0.00000 0.00013 0.00013 -2.35743 D2 0.66988 0.00000 0.00000 0.00024 0.00024 0.67012 D3 1.17648 0.00000 0.00000 -0.00001 -0.00001 1.17647 D4 -2.07926 0.00000 0.00000 0.00010 0.00010 -2.07917 D5 0.02608 0.00001 0.00000 0.00046 0.00046 0.02654 D6 3.10540 0.00000 0.00000 0.00040 0.00040 3.10580 D7 -2.74422 0.00000 0.00000 0.00034 0.00034 -2.74388 D8 0.33510 0.00000 0.00000 0.00028 0.00028 0.33538 D9 1.02258 0.00000 0.00000 0.00009 0.00009 1.02267 D10 -2.22185 0.00000 0.00000 0.00018 0.00018 -2.22166 D11 -2.53007 0.00000 0.00000 0.00006 0.00006 -2.53002 D12 0.50868 0.00000 0.00000 0.00015 0.00015 0.50883 D13 -0.42164 0.00000 0.00000 -0.00001 -0.00001 -0.42165 D14 2.74723 0.00000 0.00000 0.00001 0.00001 2.74724 D15 2.34436 0.00000 0.00000 -0.00005 -0.00005 2.34431 D16 -0.76996 0.00000 0.00000 -0.00003 -0.00003 -0.76999 D17 0.35350 0.00001 0.00000 -0.00004 -0.00004 0.35346 D18 -2.66773 0.00000 0.00000 -0.00015 -0.00015 -2.66788 D19 -2.67913 0.00000 0.00000 -0.00013 -0.00013 -2.67926 D20 0.58283 0.00000 0.00000 -0.00024 -0.00024 0.58259 D21 3.11043 0.00000 0.00000 -0.00018 -0.00018 3.11025 D22 -0.08617 0.00000 0.00000 -0.00023 -0.00023 -0.08640 D23 -3.10652 0.00000 0.00000 0.00009 0.00009 -3.10642 D24 0.05996 0.00000 0.00000 0.00011 0.00011 0.06007 D25 -1.33545 0.00000 0.00000 0.00066 0.00066 -1.33479 D26 0.78775 0.00000 0.00000 0.00068 0.00068 0.78842 D27 2.87662 0.00000 0.00000 0.00066 0.00066 2.87728 D28 1.22977 0.00000 0.00000 0.00138 0.00138 1.23115 D29 -2.97596 0.00000 0.00000 0.00135 0.00135 -2.97461 D30 -0.89091 0.00000 0.00000 0.00139 0.00139 -0.88952 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002669 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-4.462461D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800915 0.466444 -0.589234 2 6 0 0.066571 1.437252 -0.443404 3 6 0 -0.819134 2.204736 0.364154 4 6 0 -2.071212 1.737056 -0.003921 5 1 0 -2.288768 0.188162 -1.530815 6 1 0 0.027056 1.433006 -1.537073 7 1 0 -3.025785 2.232410 0.017705 8 1 0 -0.533074 2.896089 1.141415 9 6 0 -1.297775 -0.692026 0.184169 10 6 0 1.381334 1.036378 0.119997 11 8 0 -1.053838 -0.818763 1.361190 12 8 0 2.023678 1.549667 1.004313 13 8 0 -1.198723 -1.755207 -0.696470 14 8 0 1.837088 -0.069503 -0.568277 15 6 0 -0.680970 -2.998930 -0.154428 16 6 0 3.099264 -0.634813 -0.122430 17 1 0 0.404075 -2.902746 -0.048003 18 1 0 -1.150135 -3.221076 0.810458 19 1 0 -0.954787 -3.729424 -0.922444 20 1 0 2.948701 -1.113648 0.850417 21 1 0 3.327473 -1.360773 -0.909279 22 1 0 3.860402 0.149756 -0.053463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109795 0.000000 3 C 2.212351 1.423255 0.000000 4 C 1.424818 2.202986 1.386328 0.000000 5 H 1.096365 2.879289 3.133257 2.185820 0.000000 6 H 2.274668 1.094391 2.219519 2.616435 2.629204 7 H 2.233230 3.226076 2.233854 1.075664 2.668344 8 H 3.241256 2.235941 1.078858 2.240764 4.190005 9 C 1.480998 2.605592 2.941551 2.556173 2.167479 10 C 3.309764 1.485504 2.503344 3.525107 4.112700 11 O 2.452353 3.098625 3.192289 3.070959 3.301916 12 O 4.282555 2.436964 2.986721 4.221348 5.184377 13 O 2.304316 3.443371 4.117057 3.665619 2.379289 14 O 3.677328 2.328226 3.618992 4.342461 4.244474 15 C 3.667718 4.507997 5.231267 4.938116 3.825835 16 C 5.044049 3.686964 4.863501 5.689783 5.629541 17 H 4.062801 4.371022 5.268062 5.258968 4.359340 18 H 3.997557 4.975195 5.454190 5.108294 4.289633 19 H 4.293282 5.288401 6.073548 5.654422 4.182953 20 H 5.208467 4.060509 5.044274 5.835746 5.898818 21 H 5.453578 4.321974 5.615054 6.289834 5.858982 22 H 5.695424 4.025277 5.127905 6.140524 6.324266 6 7 8 9 10 6 H 0.000000 7 H 3.517985 0.000000 8 H 3.103008 2.813681 0.000000 9 C 3.038686 3.400890 3.791524 0.000000 10 C 2.176526 4.567675 2.857758 3.188906 0.000000 11 O 3.826059 3.873394 3.757608 1.208697 3.303357 12 O 3.234000 5.190049 2.892859 4.090217 1.207513 13 O 3.517649 4.444017 5.045341 1.384085 3.887964 14 O 2.544075 5.411997 4.163586 3.283455 1.380001 15 C 4.696283 5.735390 6.037577 2.411826 4.540057 16 C 3.964285 6.764380 5.220963 4.408087 2.408928 17 H 4.599807 6.175604 5.993284 2.799550 4.062014 18 H 5.343891 5.821257 6.157110 2.609623 5.001099 19 H 5.290791 6.380938 6.952322 3.250849 5.408975 20 H 4.552095 6.898115 5.318405 4.319052 2.759123 21 H 4.369449 7.357591 6.101643 4.799559 3.254719 22 H 4.306086 7.194588 5.317210 5.231813 2.638554 11 12 13 14 15 11 O 0.000000 12 O 3.899734 0.000000 13 O 2.265366 4.919220 0.000000 14 O 3.555515 2.264854 3.474793 0.000000 15 C 2.681279 5.417337 1.452145 3.885027 0.000000 16 C 4.413980 2.682981 4.478560 1.453081 4.458727 17 H 2.907631 4.853294 2.075166 3.217371 1.094486 18 H 2.466513 5.733294 2.102847 4.555966 1.095660 19 H 3.700911 6.360224 2.002024 4.616820 1.094735 20 H 4.045758 2.823579 4.472760 2.082933 4.211711 21 H 4.964341 3.719190 4.548331 2.001226 4.395563 22 H 5.204712 2.540118 5.443996 2.099263 5.527068 16 17 18 19 20 16 C 0.000000 17 H 3.523224 0.000000 18 H 5.061268 1.803846 0.000000 19 H 5.162555 1.815089 1.816461 0.000000 20 H 1.094707 3.237769 4.609046 5.022204 0.000000 21 H 1.094637 3.415513 5.144628 4.893713 1.816884 22 H 1.095279 4.611290 6.100357 6.244134 1.801218 21 22 21 H 0.000000 22 H 1.816076 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.573112 -1.046619 -0.611448 2 6 0 -0.524973 -1.268568 -0.608277 3 6 0 -0.030250 -2.369653 0.145723 4 6 0 1.325716 -2.369228 -0.142826 5 1 0 2.184116 -0.894590 -1.508988 6 1 0 -0.421454 -1.193024 -1.695138 7 1 0 2.030615 -3.181736 -0.143171 8 1 0 -0.594675 -2.965725 0.845764 9 6 0 1.482180 0.150923 0.255142 10 6 0 -1.633920 -0.456838 -0.044313 11 8 0 1.231543 0.265509 1.432002 12 8 0 -2.470800 -0.765040 0.769769 13 8 0 1.830622 1.241537 -0.522572 14 8 0 -1.612802 0.789706 -0.635993 15 6 0 1.771023 2.541659 0.121521 16 6 0 -2.605874 1.743604 -0.171957 17 1 0 0.721417 2.844325 0.189505 18 1 0 2.230429 2.498354 1.115272 19 1 0 2.337803 3.177768 -0.565917 20 1 0 -2.349308 2.054901 0.845712 21 1 0 -2.506077 2.562132 -0.891875 22 1 0 -3.603466 1.292210 -0.198212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0989597 0.8902837 0.5732273 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5014720228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000016 -0.000224 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150781283432 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 0.9962 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 -0.000004619 -0.000001283 0.000004925 2 6 0.000001456 0.000002590 -0.000001314 3 6 0.000000504 -0.000002148 0.000002099 4 6 0.000002486 -0.000001160 -0.000004716 5 1 0.000000158 0.000000224 0.000000229 6 1 -0.000000171 -0.000000609 0.000001623 7 1 -0.000000647 -0.000001139 -0.000000288 8 1 0.000001512 0.000000166 -0.000000580 9 6 0.000002529 0.000003027 -0.000003608 10 6 -0.000000304 -0.000000810 0.000000847 11 8 -0.000000763 -0.000000574 0.000001020 12 8 0.000000134 0.000000557 0.000000446 13 8 -0.000001118 -0.000000527 -0.000000094 14 8 -0.000002100 0.000000745 -0.000002048 15 6 0.000000181 0.000000206 0.000000298 16 6 0.000001022 0.000000650 0.000000974 17 1 -0.000000165 0.000000094 -0.000000272 18 1 0.000000027 0.000000086 -0.000000025 19 1 -0.000000027 0.000000052 -0.000000016 20 1 0.000000286 0.000000198 0.000000250 21 1 -0.000000670 0.000000511 0.000000121 22 1 0.000000289 -0.000000857 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004925 RMS 0.000001518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005193 RMS 0.000001321 Search for a saddle point. Step number 36 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 26 27 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18647 0.00038 0.00057 0.00232 0.00400 Eigenvalues --- 0.01258 0.01452 0.01583 0.01924 0.02460 Eigenvalues --- 0.03470 0.04955 0.05410 0.05596 0.06010 Eigenvalues --- 0.06027 0.06055 0.06107 0.06381 0.08429 Eigenvalues --- 0.08876 0.09332 0.09756 0.11232 0.11388 Eigenvalues --- 0.12318 0.12809 0.13844 0.14366 0.14479 Eigenvalues --- 0.14677 0.14982 0.15023 0.17492 0.18280 Eigenvalues --- 0.18723 0.21683 0.21939 0.25635 0.25850 Eigenvalues --- 0.25934 0.26280 0.26349 0.26791 0.26945 Eigenvalues --- 0.27550 0.27713 0.27895 0.31276 0.35809 Eigenvalues --- 0.36497 0.42415 0.43688 0.49910 0.50554 Eigenvalues --- 0.52521 0.58461 0.70645 0.90482 0.90998 Eigenvectors required to have negative eigenvalues: D3 D4 A7 D9 D10 1 0.32568 0.31322 -0.30564 0.30397 0.29713 A10 R1 R4 A12 A9 1 -0.29287 0.26767 0.24102 0.20556 0.20486 RFO step: Lambda0=2.112826303D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016951 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69252 0.00000 0.00000 0.00000 0.00000 2.69251 R2 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R3 2.79868 0.00000 0.00000 0.00000 0.00000 2.79868 R4 2.68956 0.00000 0.00000 0.00000 0.00000 2.68956 R5 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 R6 2.80720 0.00000 0.00000 0.00000 0.00000 2.80720 R7 2.61978 0.00000 0.00000 0.00000 0.00000 2.61978 R8 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R9 2.03271 0.00000 0.00000 0.00000 0.00000 2.03271 R10 2.28411 0.00000 0.00000 0.00000 0.00000 2.28411 R11 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R12 2.28187 0.00000 0.00000 0.00000 0.00000 2.28187 R13 2.60782 0.00000 0.00000 0.00000 0.00000 2.60782 R14 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R15 2.74592 0.00000 0.00000 0.00000 0.00000 2.74593 R16 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 R17 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R18 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R19 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R20 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R21 2.06978 0.00000 0.00000 -0.00001 -0.00001 2.06977 A1 2.08833 0.00000 0.00000 0.00000 0.00000 2.08833 A2 2.15015 0.00000 0.00000 0.00001 0.00001 2.15016 A3 1.98353 0.00000 0.00000 -0.00001 -0.00001 1.98352 A4 2.14915 0.00000 0.00000 0.00001 0.00001 2.14916 A5 2.07271 0.00000 0.00000 -0.00001 -0.00001 2.07271 A6 1.99317 0.00000 0.00000 0.00000 0.00000 1.99317 A7 1.80234 0.00000 0.00000 -0.00001 -0.00001 1.80234 A8 2.20103 0.00000 0.00000 -0.00001 -0.00001 2.20103 A9 2.27436 0.00000 0.00000 0.00001 0.00001 2.27437 A10 1.81169 0.00001 0.00000 0.00000 0.00000 1.81169 A11 2.19849 0.00000 0.00000 -0.00001 -0.00001 2.19848 A12 2.26633 0.00000 0.00000 0.00001 0.00001 2.26634 A13 2.29044 0.00000 0.00000 0.00001 0.00001 2.29044 A14 1.86806 0.00000 0.00000 0.00000 0.00000 1.86806 A15 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A16 2.25733 0.00000 0.00000 0.00000 0.00000 2.25733 A17 1.89588 0.00000 0.00000 -0.00001 -0.00001 1.89588 A18 2.12965 0.00000 0.00000 0.00000 0.00000 2.12966 A19 2.03299 0.00000 0.00000 0.00000 0.00000 2.03300 A20 2.03264 0.00000 0.00000 -0.00001 -0.00001 2.03263 A21 1.89072 0.00000 0.00000 -0.00002 -0.00002 1.89070 A22 1.92804 0.00000 0.00000 0.00001 0.00001 1.92806 A23 1.79308 0.00000 0.00000 0.00001 0.00001 1.79309 A24 1.93553 0.00000 0.00000 0.00000 0.00000 1.93553 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A27 1.90009 0.00000 0.00000 0.00002 0.00002 1.90011 A28 1.79112 0.00000 0.00000 -0.00001 -0.00001 1.79111 A29 1.92226 0.00000 0.00000 -0.00001 -0.00001 1.92225 A30 1.95777 0.00000 0.00000 0.00000 0.00000 1.95778 A31 1.93151 0.00000 0.00000 -0.00001 -0.00001 1.93151 A32 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 D1 -2.35743 0.00000 0.00000 -0.00001 -0.00001 -2.35744 D2 0.67012 0.00000 0.00000 0.00000 0.00000 0.67013 D3 1.17647 0.00000 0.00000 -0.00001 -0.00001 1.17646 D4 -2.07917 0.00000 0.00000 0.00000 0.00000 -2.07916 D5 0.02654 0.00000 0.00000 -0.00006 -0.00006 0.02648 D6 3.10580 0.00000 0.00000 -0.00007 -0.00007 3.10573 D7 -2.74388 0.00000 0.00000 -0.00006 -0.00006 -2.74394 D8 0.33538 0.00000 0.00000 -0.00007 -0.00007 0.33531 D9 1.02267 0.00000 0.00000 0.00001 0.00001 1.02268 D10 -2.22166 0.00000 0.00000 0.00002 0.00002 -2.22165 D11 -2.53002 0.00000 0.00000 0.00001 0.00001 -2.53001 D12 0.50883 0.00000 0.00000 0.00002 0.00002 0.50885 D13 -0.42165 0.00000 0.00000 0.00005 0.00005 -0.42160 D14 2.74724 0.00000 0.00000 0.00004 0.00004 2.74728 D15 2.34431 0.00000 0.00000 0.00005 0.00005 2.34436 D16 -0.76999 0.00000 0.00000 0.00005 0.00005 -0.76994 D17 0.35346 0.00000 0.00000 0.00000 0.00000 0.35346 D18 -2.66788 0.00000 0.00000 -0.00001 -0.00001 -2.66788 D19 -2.67926 0.00000 0.00000 -0.00001 -0.00001 -2.67927 D20 0.58259 0.00000 0.00000 -0.00002 -0.00002 0.58257 D21 3.11025 0.00000 0.00000 -0.00002 -0.00002 3.11023 D22 -0.08640 0.00000 0.00000 -0.00003 -0.00003 -0.08643 D23 -3.10642 0.00000 0.00000 0.00001 0.00001 -3.10642 D24 0.06007 0.00000 0.00000 0.00000 0.00000 0.06007 D25 -1.33479 0.00000 0.00000 -0.00031 -0.00031 -1.33510 D26 0.78842 0.00000 0.00000 -0.00031 -0.00031 0.78812 D27 2.87728 0.00000 0.00000 -0.00030 -0.00030 2.87698 D28 1.23115 0.00000 0.00000 -0.00029 -0.00029 1.23086 D29 -2.97461 0.00000 0.00000 -0.00028 -0.00028 -2.97489 D30 -0.88952 0.00000 0.00000 -0.00029 -0.00029 -0.88982 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000789 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-3.650996D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4248 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,9) 1.481 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4233 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0944 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4855 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3863 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0789 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0757 -DE/DX = 0.0 ! ! R10 R(9,11) 1.2087 -DE/DX = 0.0 ! ! R11 R(9,13) 1.3841 -DE/DX = 0.0 ! ! R12 R(10,12) 1.2075 -DE/DX = 0.0 ! ! R13 R(10,14) 1.38 -DE/DX = 0.0 ! ! R14 R(13,15) 1.4521 -DE/DX = 0.0 ! ! R15 R(14,16) 1.4531 -DE/DX = 0.0 ! ! R16 R(15,17) 1.0945 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0957 -DE/DX = 0.0 ! ! R18 R(15,19) 1.0947 -DE/DX = 0.0 ! ! R19 R(16,20) 1.0947 -DE/DX = 0.0 ! ! R20 R(16,21) 1.0946 -DE/DX = 0.0 ! ! R21 R(16,22) 1.0953 -DE/DX = 0.0 ! ! A1 A(4,1,5) 119.6526 -DE/DX = 0.0 ! ! A2 A(4,1,9) 123.1948 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.648 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.1375 -DE/DX = 0.0 ! ! A5 A(3,2,10) 118.7576 -DE/DX = 0.0 ! ! A6 A(6,2,10) 114.2002 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.2667 -DE/DX = 0.0 ! ! A8 A(2,3,8) 126.11 -DE/DX = 0.0 ! ! A9 A(4,3,8) 130.311 -DE/DX = 0.0 ! ! A10 A(1,4,3) 103.8023 -DE/DX = 0.0 ! ! A11 A(1,4,7) 125.9642 -DE/DX = 0.0 ! ! A12 A(3,4,7) 129.8514 -DE/DX = 0.0 ! ! A13 A(1,9,11) 131.2324 -DE/DX = 0.0 ! ! A14 A(1,9,13) 107.0322 -DE/DX = 0.0 ! ! A15 A(11,9,13) 121.6413 -DE/DX = 0.0 ! ! A16 A(2,10,12) 129.3353 -DE/DX = 0.0 ! ! A17 A(2,10,14) 108.6262 -DE/DX = 0.0 ! ! A18 A(12,10,14) 122.0201 -DE/DX = 0.0 ! ! A19 A(9,13,15) 116.482 -DE/DX = 0.0 ! ! A20 A(10,14,16) 116.4618 -DE/DX = 0.0 ! ! A21 A(13,15,17) 108.3304 -DE/DX = 0.0 ! ! A22 A(13,15,18) 110.4687 -DE/DX = 0.0 ! ! A23 A(13,15,19) 102.7359 -DE/DX = 0.0 ! ! A24 A(17,15,18) 110.8974 -DE/DX = 0.0 ! ! A25 A(17,15,19) 112.0133 -DE/DX = 0.0 ! ! A26 A(18,15,19) 112.0506 -DE/DX = 0.0 ! ! A27 A(14,16,20) 108.8672 -DE/DX = 0.0 ! ! A28 A(14,16,21) 102.6236 -DE/DX = 0.0 ! ! A29 A(14,16,22) 110.1372 -DE/DX = 0.0 ! ! A30 A(20,16,21) 112.1721 -DE/DX = 0.0 ! ! A31 A(20,16,22) 110.6676 -DE/DX = 0.0 ! ! A32 A(21,16,22) 112.0518 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -135.0709 -DE/DX = 0.0 ! ! D2 D(5,1,4,7) 38.3952 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 67.4065 -DE/DX = 0.0 ! ! D4 D(9,1,4,7) -119.1274 -DE/DX = 0.0 ! ! D5 D(4,1,9,11) 1.5207 -DE/DX = 0.0 ! ! D6 D(4,1,9,13) 177.9492 -DE/DX = 0.0 ! ! D7 D(5,1,9,11) -157.2127 -DE/DX = 0.0 ! ! D8 D(5,1,9,13) 19.2158 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 58.5947 -DE/DX = 0.0 ! ! D10 D(6,2,3,8) -127.292 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) -144.9593 -DE/DX = 0.0 ! ! D12 D(10,2,3,8) 29.154 -DE/DX = 0.0 ! ! D13 D(3,2,10,12) -24.1589 -DE/DX = 0.0 ! ! D14 D(3,2,10,14) 157.4053 -DE/DX = 0.0 ! ! D15 D(6,2,10,12) 134.319 -DE/DX = 0.0 ! ! D16 D(6,2,10,14) -44.1169 -DE/DX = 0.0 ! ! D17 D(2,3,4,1) 20.2516 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) -152.8581 -DE/DX = 0.0 ! ! D19 D(8,3,4,1) -153.5104 -DE/DX = 0.0 ! ! D20 D(8,3,4,7) 33.3799 -DE/DX = 0.0 ! ! D21 D(1,9,13,15) 178.2041 -DE/DX = 0.0 ! ! D22 D(11,9,13,15) -4.9503 -DE/DX = 0.0 ! ! D23 D(2,10,14,16) -177.985 -DE/DX = 0.0 ! ! D24 D(12,10,14,16) 3.4418 -DE/DX = 0.0 ! ! D25 D(9,13,15,17) -76.478 -DE/DX = 0.0 ! ! D26 D(9,13,15,18) 45.1734 -DE/DX = 0.0 ! ! D27 D(9,13,15,19) 164.8562 -DE/DX = 0.0 ! ! D28 D(10,14,16,20) 70.5397 -DE/DX = 0.0 ! ! D29 D(10,14,16,21) -170.4326 -DE/DX = 0.0 ! ! D30 D(10,14,16,22) -50.9658 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800915 0.466444 -0.589234 2 6 0 0.066571 1.437252 -0.443404 3 6 0 -0.819134 2.204736 0.364154 4 6 0 -2.071212 1.737056 -0.003921 5 1 0 -2.288768 0.188162 -1.530815 6 1 0 0.027056 1.433006 -1.537073 7 1 0 -3.025785 2.232410 0.017705 8 1 0 -0.533074 2.896089 1.141415 9 6 0 -1.297775 -0.692026 0.184169 10 6 0 1.381334 1.036378 0.119997 11 8 0 -1.053838 -0.818763 1.361190 12 8 0 2.023678 1.549667 1.004313 13 8 0 -1.198723 -1.755207 -0.696470 14 8 0 1.837088 -0.069503 -0.568277 15 6 0 -0.680970 -2.998930 -0.154428 16 6 0 3.099264 -0.634813 -0.122430 17 1 0 0.404075 -2.902746 -0.048003 18 1 0 -1.150135 -3.221076 0.810458 19 1 0 -0.954787 -3.729424 -0.922444 20 1 0 2.948701 -1.113648 0.850417 21 1 0 3.327473 -1.360773 -0.909279 22 1 0 3.860402 0.149756 -0.053463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109795 0.000000 3 C 2.212351 1.423255 0.000000 4 C 1.424818 2.202986 1.386328 0.000000 5 H 1.096365 2.879289 3.133257 2.185820 0.000000 6 H 2.274668 1.094391 2.219519 2.616435 2.629204 7 H 2.233230 3.226076 2.233854 1.075664 2.668344 8 H 3.241256 2.235941 1.078858 2.240764 4.190005 9 C 1.480998 2.605592 2.941551 2.556173 2.167479 10 C 3.309764 1.485504 2.503344 3.525107 4.112700 11 O 2.452353 3.098625 3.192289 3.070959 3.301916 12 O 4.282555 2.436964 2.986721 4.221348 5.184377 13 O 2.304316 3.443371 4.117057 3.665619 2.379289 14 O 3.677328 2.328226 3.618992 4.342461 4.244474 15 C 3.667718 4.507997 5.231267 4.938116 3.825835 16 C 5.044049 3.686964 4.863501 5.689783 5.629541 17 H 4.062801 4.371022 5.268062 5.258968 4.359340 18 H 3.997557 4.975195 5.454190 5.108294 4.289633 19 H 4.293282 5.288401 6.073548 5.654422 4.182953 20 H 5.208467 4.060509 5.044274 5.835746 5.898818 21 H 5.453578 4.321974 5.615054 6.289834 5.858982 22 H 5.695424 4.025277 5.127905 6.140524 6.324266 6 7 8 9 10 6 H 0.000000 7 H 3.517985 0.000000 8 H 3.103008 2.813681 0.000000 9 C 3.038686 3.400890 3.791524 0.000000 10 C 2.176526 4.567675 2.857758 3.188906 0.000000 11 O 3.826059 3.873394 3.757608 1.208697 3.303357 12 O 3.234000 5.190049 2.892859 4.090217 1.207513 13 O 3.517649 4.444017 5.045341 1.384085 3.887964 14 O 2.544075 5.411997 4.163586 3.283455 1.380001 15 C 4.696283 5.735390 6.037577 2.411826 4.540057 16 C 3.964285 6.764380 5.220963 4.408087 2.408928 17 H 4.599807 6.175604 5.993284 2.799550 4.062014 18 H 5.343891 5.821257 6.157110 2.609623 5.001099 19 H 5.290791 6.380938 6.952322 3.250849 5.408975 20 H 4.552095 6.898115 5.318405 4.319052 2.759123 21 H 4.369449 7.357591 6.101643 4.799559 3.254719 22 H 4.306086 7.194588 5.317210 5.231813 2.638554 11 12 13 14 15 11 O 0.000000 12 O 3.899734 0.000000 13 O 2.265366 4.919220 0.000000 14 O 3.555515 2.264854 3.474793 0.000000 15 C 2.681279 5.417337 1.452145 3.885027 0.000000 16 C 4.413980 2.682981 4.478560 1.453081 4.458727 17 H 2.907631 4.853294 2.075166 3.217371 1.094486 18 H 2.466513 5.733294 2.102847 4.555966 1.095660 19 H 3.700911 6.360224 2.002024 4.616820 1.094735 20 H 4.045758 2.823579 4.472760 2.082933 4.211711 21 H 4.964341 3.719190 4.548331 2.001226 4.395563 22 H 5.204712 2.540118 5.443996 2.099263 5.527068 16 17 18 19 20 16 C 0.000000 17 H 3.523224 0.000000 18 H 5.061268 1.803846 0.000000 19 H 5.162555 1.815089 1.816461 0.000000 20 H 1.094707 3.237769 4.609046 5.022204 0.000000 21 H 1.094637 3.415513 5.144628 4.893713 1.816884 22 H 1.095279 4.611290 6.100357 6.244134 1.801218 21 22 21 H 0.000000 22 H 1.816076 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.573112 -1.046619 -0.611448 2 6 0 -0.524973 -1.268568 -0.608277 3 6 0 -0.030250 -2.369653 0.145723 4 6 0 1.325716 -2.369228 -0.142826 5 1 0 2.184116 -0.894590 -1.508988 6 1 0 -0.421454 -1.193024 -1.695138 7 1 0 2.030615 -3.181736 -0.143171 8 1 0 -0.594675 -2.965725 0.845764 9 6 0 1.482180 0.150923 0.255142 10 6 0 -1.633920 -0.456838 -0.044313 11 8 0 1.231543 0.265509 1.432002 12 8 0 -2.470800 -0.765040 0.769769 13 8 0 1.830622 1.241537 -0.522572 14 8 0 -1.612802 0.789706 -0.635993 15 6 0 1.771023 2.541659 0.121521 16 6 0 -2.605874 1.743604 -0.171957 17 1 0 0.721417 2.844325 0.189505 18 1 0 2.230429 2.498354 1.115272 19 1 0 2.337803 3.177768 -0.565917 20 1 0 -2.349308 2.054901 0.845712 21 1 0 -2.506077 2.562132 -0.891875 22 1 0 -3.603466 1.292210 -0.198212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0989597 0.8902837 0.5732273 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18530 -1.18245 -1.12438 -1.12182 -1.11625 Alpha occ. eigenvalues -- -0.99079 -0.97465 -0.90664 -0.87145 -0.79753 Alpha occ. eigenvalues -- -0.75615 -0.69624 -0.66776 -0.65623 -0.62915 Alpha occ. eigenvalues -- -0.61971 -0.60777 -0.59772 -0.58575 -0.55269 Alpha occ. eigenvalues -- -0.53673 -0.53370 -0.52414 -0.51151 -0.50425 Alpha occ. eigenvalues -- -0.48396 -0.48048 -0.42336 -0.41854 -0.41741 Alpha occ. eigenvalues -- -0.40873 -0.38560 -0.37837 Alpha virt. eigenvalues -- -0.05229 -0.00245 0.03079 0.03628 0.04398 Alpha virt. eigenvalues -- 0.05029 0.10469 0.10871 0.12278 0.12471 Alpha virt. eigenvalues -- 0.13941 0.14356 0.16216 0.16221 0.17381 Alpha virt. eigenvalues -- 0.18384 0.18996 0.19083 0.19166 0.19217 Alpha virt. eigenvalues -- 0.19457 0.19895 0.20516 0.20610 0.20819 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18530 -1.18245 -1.12438 -1.12182 -1.11625 1 1 C 1S 0.09547 0.11889 -0.14859 -0.16322 0.30431 2 1PX -0.02226 -0.01677 0.04513 0.05494 -0.05320 3 1PY 0.02142 0.04132 0.07836 0.08472 -0.03932 4 1PZ 0.04675 0.06373 -0.03460 -0.03559 0.02064 5 2 C 1S 0.14371 0.00442 -0.15439 -0.20726 0.27539 6 1PX -0.04070 0.06718 -0.05752 -0.04601 0.07496 7 1PY 0.02076 -0.02017 0.08441 0.01415 -0.05767 8 1PZ 0.05324 -0.01298 -0.04577 -0.01521 0.03279 9 3 C 1S 0.09307 0.04230 -0.23324 -0.21482 0.31142 10 1PX -0.00234 0.03347 -0.04630 -0.06058 0.07201 11 1PY 0.04213 0.01269 -0.05304 -0.05596 0.07814 12 1PZ -0.01435 -0.01010 0.04270 0.04813 -0.07033 13 4 C 1S 0.06762 0.06860 -0.21916 -0.22736 0.30972 14 1PX -0.02410 -0.01278 0.06801 0.06500 -0.09125 15 1PY 0.03368 0.03636 -0.05437 -0.06149 0.08565 16 1PZ 0.00192 0.00216 0.00701 0.01061 -0.02246 17 5 H 1S 0.02417 0.03114 -0.03616 -0.03906 0.11418 18 6 H 1S 0.04419 0.00935 -0.04837 -0.09011 0.11466 19 7 H 1S 0.01465 0.01665 -0.06186 -0.06408 0.08731 20 8 H 1S 0.03159 0.00461 -0.07009 -0.05515 0.08522 21 9 C 1S 0.27695 0.42001 0.02473 0.03917 0.08408 22 1PX -0.03118 -0.03753 0.04009 0.05858 0.06566 23 1PY 0.02922 0.06087 0.14608 0.18347 0.03126 24 1PZ 0.13257 0.20814 -0.06470 -0.08879 -0.31269 25 10 C 1S 0.42708 -0.25865 0.03923 -0.08103 0.05178 26 1PX -0.16095 0.14000 0.02231 -0.12397 0.08652 27 1PY -0.01853 0.00644 0.23940 -0.15247 -0.02402 28 1PZ 0.14198 -0.10649 -0.13317 0.16413 -0.05274 29 11 O 1S 0.34303 0.53251 -0.05962 -0.08190 -0.38497 30 1PX 0.03626 0.06004 0.00612 0.01008 -0.01979 31 1PY -0.01367 -0.01612 0.04373 0.05442 0.02135 32 1PZ -0.17854 -0.27329 0.00879 0.01139 0.08144 33 12 O 1S 0.53426 -0.37546 -0.20279 0.27092 -0.08814 34 1PX 0.19144 -0.12386 -0.05831 0.04804 -0.00008 35 1PY 0.08075 -0.05701 0.04097 -0.01010 -0.01610 36 1PZ -0.19018 0.12840 0.02629 -0.03610 0.00953 37 13 O 1S 0.12064 0.20281 0.36381 0.48313 0.47249 38 1PX -0.02462 -0.03779 -0.02358 -0.02933 -0.03340 39 1PY -0.03093 -0.04537 0.02213 0.02698 -0.04397 40 1PZ 0.07384 0.11910 0.08985 0.11831 0.07766 41 14 O 1S 0.20605 -0.12864 0.60355 -0.47330 0.01647 42 1PX -0.05649 0.04625 -0.09783 0.04913 0.02271 43 1PY -0.08405 0.04530 -0.02699 0.05329 -0.03036 44 1PZ 0.08907 -0.05711 0.10048 -0.07077 -0.00325 45 15 C 1S 0.04767 0.07988 0.13999 0.18137 0.11750 46 1PX -0.00419 -0.00582 -0.00032 0.00169 0.00066 47 1PY -0.03743 -0.06209 -0.08369 -0.11114 -0.08989 48 1PZ 0.00249 0.00257 -0.02919 -0.03892 -0.03820 49 16 C 1S 0.07991 -0.05742 0.21416 -0.13614 -0.02167 50 1PX 0.02594 -0.01688 0.09144 -0.06665 -0.00153 51 1PY -0.05711 0.03857 -0.10339 0.07438 0.00329 52 1PZ 0.00198 -0.00049 -0.03538 0.02631 0.00096 53 17 H 1S 0.02082 0.03314 0.05345 0.06492 0.04129 54 18 H 1S 0.02606 0.04282 0.05293 0.06860 0.03799 55 19 H 1S 0.01092 0.01899 0.04843 0.06288 0.04044 56 20 H 1S 0.03546 -0.02435 0.07829 -0.04810 -0.00840 57 21 H 1S 0.01871 -0.01399 0.07471 -0.04633 -0.00822 58 22 H 1S 0.04105 -0.02936 0.07855 -0.04795 -0.00967 6 7 8 9 10 O O O O O Eigenvalues -- -0.99079 -0.97465 -0.90664 -0.87145 -0.79753 1 1 C 1S 0.29896 -0.12485 -0.29316 0.26388 -0.10391 2 1PX 0.05346 -0.03604 -0.06073 0.01969 -0.05591 3 1PY 0.05031 -0.18929 0.08609 0.14844 0.25147 4 1PZ 0.04265 -0.00548 -0.02622 -0.00080 0.06656 5 2 C 1S -0.32802 -0.07102 0.31521 0.20200 0.02029 6 1PX 0.12776 0.09051 -0.06275 -0.06513 0.10287 7 1PY -0.04262 -0.14016 -0.07015 0.12420 -0.17738 8 1PZ -0.03398 0.02468 0.05225 -0.04151 0.07733 9 3 C 1S -0.11450 0.22379 0.20317 -0.25678 0.28403 10 1PX 0.10358 0.08455 -0.16095 -0.11828 -0.13542 11 1PY -0.05400 -0.02954 0.06346 0.11358 0.00327 12 1PZ 0.02409 -0.01309 -0.02396 -0.03605 0.03996 13 4 C 1S 0.12967 0.22023 -0.23356 -0.23274 -0.26915 14 1PX 0.06808 -0.08361 -0.12890 0.11052 -0.20487 15 1PY 0.06589 -0.04141 -0.07222 0.14302 -0.01263 16 1PZ -0.02104 0.01605 0.04300 -0.06139 0.08617 17 5 H 1S 0.13369 -0.07693 -0.13004 0.13363 -0.07868 18 6 H 1S -0.12216 -0.04613 0.10666 0.11709 -0.03356 19 7 H 1S 0.05679 0.08822 -0.12247 -0.12605 -0.19608 20 8 H 1S -0.05567 0.08322 0.10885 -0.12978 0.18355 21 9 C 1S 0.21999 -0.24807 -0.02107 0.15918 0.23483 22 1PX 0.05322 -0.03831 -0.00812 -0.01133 0.00367 23 1PY -0.08091 0.02437 0.13281 -0.16935 -0.01281 24 1PZ -0.14524 0.16472 0.00367 -0.08117 -0.08759 25 10 C 1S -0.27789 -0.19404 0.05213 0.12986 -0.22371 26 1PX -0.17850 -0.08729 0.10448 0.09914 -0.03894 27 1PY 0.02886 -0.03061 -0.16056 -0.09695 -0.02853 28 1PZ 0.14790 0.09550 -0.01733 -0.04474 0.07509 29 11 O 1S -0.10549 0.10711 0.03746 -0.13086 -0.20360 30 1PX 0.01742 -0.01144 -0.00739 0.00368 0.02298 31 1PY -0.03198 0.01943 0.03302 -0.04584 -0.00182 32 1PZ -0.04377 0.05888 0.00030 -0.05497 -0.13158 33 12 O 1S 0.17571 0.08252 -0.10195 -0.10160 0.16640 34 1PX -0.05418 -0.03576 0.03189 0.04463 -0.06482 35 1PY 0.02255 -0.00319 -0.04676 -0.01685 -0.05583 36 1PZ 0.03822 0.03428 -0.00633 -0.03285 0.09434 37 13 O 1S -0.00611 -0.02265 0.13829 -0.25179 -0.21678 38 1PX -0.01411 0.03029 -0.01929 -0.00929 -0.05483 39 1PY -0.23686 0.32897 -0.13391 0.03934 -0.15593 40 1PZ -0.01716 0.01915 -0.00681 0.02409 0.09661 41 14 O 1S -0.00735 -0.02446 -0.17715 -0.19752 0.22808 42 1PX -0.14502 -0.12417 -0.07954 -0.02167 -0.00212 43 1PY 0.26066 0.23424 0.14373 0.01316 0.19022 44 1PZ 0.01230 0.00740 0.00492 0.01599 -0.07057 45 15 C 1S -0.26071 0.40168 -0.30104 0.33975 0.15861 46 1PX -0.00628 0.00886 -0.00666 -0.00637 -0.02326 47 1PY 0.01718 -0.00707 -0.05741 0.11846 0.11326 48 1PZ 0.02586 -0.03253 -0.00842 0.04976 0.10391 49 16 C 1S 0.33076 0.32535 0.38760 0.25899 -0.16357 50 1PX 0.02634 0.01928 -0.04218 -0.06624 0.12883 51 1PY -0.00628 0.00653 0.06445 0.07120 -0.06722 52 1PZ -0.02261 -0.01893 0.00743 0.03038 -0.08031 53 17 H 1S -0.10730 0.17332 -0.13907 0.17899 0.10798 54 18 H 1S -0.10547 0.16530 -0.13874 0.17262 0.11703 55 19 H 1S -0.11987 0.18885 -0.15333 0.17512 0.06948 56 20 H 1S 0.13724 0.13914 0.18198 0.13638 -0.11176 57 21 H 1S 0.15223 0.15467 0.19659 0.13477 -0.07015 58 22 H 1S 0.13634 0.13438 0.17925 0.13315 -0.12493 11 12 13 14 15 O O O O O Eigenvalues -- -0.75615 -0.69624 -0.66776 -0.65623 -0.62915 1 1 C 1S 0.16006 -0.19770 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-0.17815 0.12168 0.02678 21 9 C 1S -0.02492 -0.00608 0.00926 0.06999 -0.00159 22 1PX -0.18848 0.26800 0.15551 -0.04792 -0.00856 23 1PY -0.00942 0.02078 -0.12807 -0.05458 0.00050 24 1PZ -0.13517 0.14935 -0.13118 0.07213 0.01836 25 10 C 1S -0.03786 -0.04417 0.02192 -0.04417 0.06667 26 1PX 0.26797 0.18901 0.00929 -0.04348 -0.12912 27 1PY 0.07553 0.11049 0.00005 0.07242 -0.00207 28 1PZ 0.04830 0.07772 0.09131 0.10113 0.03412 29 11 O 1S 0.13690 -0.10992 0.19289 -0.12408 -0.01796 30 1PX -0.22813 0.29524 0.06811 0.01319 0.01102 31 1PY 0.00272 0.01489 -0.12183 -0.07262 0.03077 32 1PZ 0.10552 -0.05568 0.25586 -0.20099 -0.02944 33 12 O 1S 0.24401 0.15835 -0.07451 -0.06106 -0.14333 34 1PX -0.04339 -0.02135 0.11043 0.03903 0.16056 35 1PY -0.05599 0.01559 0.06260 0.13793 0.06480 36 1PZ 0.33400 0.28097 -0.01719 0.01461 -0.24646 37 13 O 1S 0.04316 -0.04785 0.13278 -0.00981 -0.05049 38 1PX -0.22726 0.35934 0.25814 -0.03333 0.02940 39 1PY -0.07765 0.06174 -0.30667 0.13988 0.11722 40 1PZ -0.18263 0.22812 -0.24807 -0.06583 0.08742 41 14 O 1S 0.07928 0.03565 -0.03410 -0.10280 0.02778 42 1PX 0.41266 0.28191 -0.02393 -0.11490 0.19855 43 1PY -0.03591 -0.03606 0.12474 0.15582 0.05724 44 1PZ 0.05477 0.15301 0.12260 0.31999 -0.08368 45 15 C 1S 0.02475 -0.03010 0.06372 -0.01289 -0.01421 46 1PX -0.19362 0.30254 0.22344 -0.02822 0.05444 47 1PY 0.12661 -0.15003 0.30857 -0.01475 -0.12089 48 1PZ -0.05269 0.10471 0.02895 -0.17539 -0.00302 49 16 C 1S 0.05527 0.03202 -0.01943 -0.03832 0.00063 50 1PX 0.03483 0.04862 0.13616 0.21490 0.20179 51 1PY 0.26313 0.14356 -0.03699 -0.18368 0.35824 52 1PZ 0.17343 0.22074 0.04274 0.21784 -0.08377 53 17 H 1S 0.16011 -0.22714 -0.04588 0.00198 -0.06442 54 18 H 1S -0.07327 0.13388 0.10747 -0.12239 0.00902 55 19 H 1S 0.01885 -0.01509 0.22266 0.05274 -0.03692 56 20 H 1S 0.19123 0.18538 0.02855 0.11172 0.05172 57 21 H 1S 0.08880 -0.00538 -0.04057 -0.20104 0.24574 58 22 H 1S -0.06275 -0.05412 -0.08446 -0.10587 -0.22617 21 22 23 24 25 O O O O O Eigenvalues -- 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56 20 H 1S 0.85080 57 21 H 1S 0.00000 0.84446 58 22 H 1S 0.00000 0.00000 0.84806 Gross orbital populations: 1 1 1 C 1S 1.14259 2 1PX 1.01453 3 1PY 0.98376 4 1PZ 1.06896 5 2 C 1S 1.15453 6 1PX 0.97432 7 1PY 0.99525 8 1PZ 1.10747 9 3 C 1S 1.11715 10 1PX 0.99129 11 1PY 0.97064 12 1PZ 0.99502 13 4 C 1S 1.11142 14 1PX 1.01076 15 1PY 1.00791 16 1PZ 1.00656 17 5 H 1S 0.81902 18 6 H 1S 0.80377 19 7 H 1S 0.82899 20 8 H 1S 0.82087 21 9 C 1S 1.08749 22 1PX 0.68602 23 1PY 0.81192 24 1PZ 0.79565 25 10 C 1S 1.09411 26 1PX 0.79075 27 1PY 0.77300 28 1PZ 0.73324 29 11 O 1S 1.85202 30 1PX 1.53134 31 1PY 1.82172 32 1PZ 1.29686 33 12 O 1S 1.85193 34 1PX 1.46167 35 1PY 1.76103 36 1PZ 1.41406 37 13 O 1S 1.85097 38 1PX 1.79976 39 1PY 1.26320 40 1PZ 1.52501 41 14 O 1S 1.85028 42 1PX 1.58478 43 1PY 1.34223 44 1PZ 1.65783 45 15 C 1S 1.10441 46 1PX 1.15277 47 1PY 0.81774 48 1PZ 1.09798 49 16 C 1S 1.10482 50 1PX 0.98927 51 1PY 0.95884 52 1PZ 1.12313 53 17 H 1S 0.85390 54 18 H 1S 0.84680 55 19 H 1S 0.84529 56 20 H 1S 0.85080 57 21 H 1S 0.84446 58 22 H 1S 0.84806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209826 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.231582 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.074108 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136662 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.819022 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.803768 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828991 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.820872 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.381086 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.391112 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.501946 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.488688 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.438937 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.435119 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.172904 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.176059 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853901 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846798 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.845291 0.000000 0.000000 0.000000 20 H 0.000000 0.850804 0.000000 0.000000 21 H 0.000000 0.000000 0.844462 0.000000 22 H 0.000000 0.000000 0.000000 0.848064 Mulliken charges: 1 1 C -0.209826 2 C -0.231582 3 C -0.074108 4 C -0.136662 5 H 0.180978 6 H 0.196232 7 H 0.171009 8 H 0.179128 9 C 0.618914 10 C 0.608888 11 O -0.501946 12 O -0.488688 13 O -0.438937 14 O -0.435119 15 C -0.172904 16 C -0.176059 17 H 0.146099 18 H 0.153202 19 H 0.154709 20 H 0.149196 21 H 0.155538 22 H 0.151936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028847 2 C -0.035350 3 C 0.105020 4 C 0.034347 9 C 0.618914 10 C 0.608888 11 O -0.501946 12 O -0.488688 13 O -0.438937 14 O -0.435119 15 C 0.281107 16 C 0.280611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1028 Y= 0.8645 Z= -2.7493 Tot= 3.0857 N-N= 4.285014720228D+02 E-N=-7.723849210228D+02 KE=-3.962518523390D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185304 -0.988645 2 O -1.182453 -0.981389 3 O -1.124376 -0.964058 4 O -1.121818 -0.963708 5 O -1.116245 -1.002449 6 O -0.990791 -0.934741 7 O -0.974648 -0.918401 8 O -0.906643 -0.890837 9 O -0.871447 -0.849374 10 O -0.797528 -0.739425 11 O -0.756149 -0.685945 12 O -0.696242 -0.636560 13 O -0.667755 -0.587579 14 O -0.656232 -0.578988 15 O -0.629151 -0.534526 16 O -0.619714 -0.507103 17 O -0.607767 -0.502477 18 O -0.597720 -0.507042 19 O -0.585748 -0.529265 20 O -0.552686 -0.501636 21 O -0.536733 -0.483824 22 O -0.533697 -0.473641 23 O -0.524141 -0.452912 24 O -0.511507 -0.458386 25 O -0.504253 -0.466341 26 O -0.483963 -0.403272 27 O -0.480480 -0.400135 28 O -0.423357 -0.303777 29 O -0.418541 -0.291242 30 O -0.417408 -0.285192 31 O -0.408732 -0.262396 32 O -0.385598 -0.348031 33 O -0.378373 -0.379298 34 V -0.052288 -0.304024 35 V -0.002448 -0.280988 36 V 0.030794 -0.212932 37 V 0.036284 -0.216484 38 V 0.043981 -0.201087 39 V 0.050290 -0.199539 40 V 0.104686 -0.182737 41 V 0.108707 -0.182060 42 V 0.122782 -0.122076 43 V 0.124708 -0.124235 44 V 0.139411 -0.174531 45 V 0.143555 -0.186259 46 V 0.162158 -0.102484 47 V 0.162206 -0.103733 48 V 0.173813 -0.249119 49 V 0.183844 -0.234883 50 V 0.189962 -0.252615 51 V 0.190826 -0.242960 52 V 0.191656 -0.233266 53 V 0.192175 -0.248148 54 V 0.194572 -0.226045 55 V 0.198946 -0.236084 56 V 0.205159 -0.265208 57 V 0.206103 -0.253863 58 V 0.208190 -0.270938 Total kinetic energy from orbitals=-3.962518523390D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C8H10O4|LEM215|30-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.8009145519, 0.4664443518,-0.5892341158|C,0.0665708862,1.4372518427,-0.4434043917|C ,-0.8191339033,2.204735588,0.3641535211|C,-2.0712124636,1.7370555377,- 0.0039208563|H,-2.2887678557,0.1881622541,-1.5308153473|H,0.0270555132 ,1.4330062011,-1.5370732991|H,-3.0257850766,2.2324095067,0.0177053977| H,-0.5330743589,2.8960890122,1.1414152401|C,-1.2977753035,-0.692025952 ,0.1841685709|C,1.3813339974,1.036377639,0.1199971131|O,-1.0538376799, -0.8187630592,1.3611899872|O,2.0236781619,1.5496670653,1.0043130856|O, -1.1987231933,-1.7552073638,-0.6964698683|O,1.8370883214,-0.0695027135 ,-0.5682765435|C,-0.6809700783,-2.9989302526,-0.1544278613|C,3.0992643 004,-0.634812618,-0.122429649|H,0.4040749044,-2.9027459537,-0.04800294 92|H,-1.1501352526,-3.2210763629,0.8104582227|H,-0.9547871653,-3.72942 36528,-0.922444333|H,2.9487006781,-1.1136477613,0.8504166678|H,3.32747 26972,-1.3607730022,-0.9092792142|H,3.8604024226,0.1497556934,-0.05346 33773||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1507813|RMSD=4.417e-00 9|RMSF=1.518e-006|Dipole=-0.2490235,-0.3703067,-1.12903|PG=C01 [X(C8H1 0O4)]||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 30 18:38:31 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO 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=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8009145519,0.4664443518,-0.5892341158 C,0,0.0665708862,1.4372518427,-0.4434043917 C,0,-0.8191339033,2.204735588,0.3641535211 C,0,-2.0712124636,1.7370555377,-0.0039208563 H,0,-2.2887678557,0.1881622541,-1.5308153473 H,0,0.0270555132,1.4330062011,-1.5370732991 H,0,-3.0257850766,2.2324095067,0.0177053977 H,0,-0.5330743589,2.8960890122,1.1414152401 C,0,-1.2977753035,-0.692025952,0.1841685709 C,0,1.3813339974,1.036377639,0.1199971131 O,0,-1.0538376799,-0.8187630592,1.3611899872 O,0,2.0236781619,1.5496670653,1.0043130856 O,0,-1.1987231933,-1.7552073638,-0.6964698683 O,0,1.8370883214,-0.0695027135,-0.5682765435 C,0,-0.6809700783,-2.9989302526,-0.1544278613 C,0,3.0992643004,-0.634812618,-0.122429649 H,0,0.4040749044,-2.9027459537,-0.0480029492 H,0,-1.1501352526,-3.2210763629,0.8104582227 H,0,-0.9547871653,-3.7294236528,-0.922444333 H,0,2.9487006781,-1.1136477613,0.8504166678 H,0,3.3274726972,-1.3607730022,-0.9092792142 H,0,3.8604024226,0.1497556934,-0.0534633773 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4248 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0964 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.481 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4233 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0944 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4855 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3863 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0789 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0757 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.2087 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.3841 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.2075 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.38 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.4521 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.4531 calculate D2E/DX2 analytically ! ! R16 R(15,17) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0957 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.0947 calculate D2E/DX2 analytically ! ! R19 R(16,20) 1.0947 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.0946 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.0953 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 119.6526 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 123.1948 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 113.648 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 123.1375 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 118.7576 calculate D2E/DX2 analytically ! ! A6 A(6,2,10) 114.2002 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.2667 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 126.11 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 130.311 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 103.8023 calculate D2E/DX2 analytically ! ! A11 A(1,4,7) 125.9642 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 129.8514 calculate D2E/DX2 analytically ! ! A13 A(1,9,11) 131.2324 calculate D2E/DX2 analytically ! ! A14 A(1,9,13) 107.0322 calculate D2E/DX2 analytically ! ! A15 A(11,9,13) 121.6413 calculate D2E/DX2 analytically ! ! A16 A(2,10,12) 129.3353 calculate D2E/DX2 analytically ! ! A17 A(2,10,14) 108.6262 calculate D2E/DX2 analytically ! ! A18 A(12,10,14) 122.0201 calculate D2E/DX2 analytically ! ! A19 A(9,13,15) 116.482 calculate D2E/DX2 analytically ! ! A20 A(10,14,16) 116.4618 calculate D2E/DX2 analytically ! ! A21 A(13,15,17) 108.3304 calculate D2E/DX2 analytically ! ! A22 A(13,15,18) 110.4687 calculate D2E/DX2 analytically ! ! A23 A(13,15,19) 102.7359 calculate D2E/DX2 analytically ! ! A24 A(17,15,18) 110.8974 calculate D2E/DX2 analytically ! ! A25 A(17,15,19) 112.0133 calculate D2E/DX2 analytically ! ! A26 A(18,15,19) 112.0506 calculate D2E/DX2 analytically ! ! A27 A(14,16,20) 108.8672 calculate D2E/DX2 analytically ! ! A28 A(14,16,21) 102.6236 calculate D2E/DX2 analytically ! ! A29 A(14,16,22) 110.1372 calculate D2E/DX2 analytically ! ! A30 A(20,16,21) 112.1721 calculate D2E/DX2 analytically ! ! A31 A(20,16,22) 110.6676 calculate D2E/DX2 analytically ! ! A32 A(21,16,22) 112.0518 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -135.0709 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,7) 38.3952 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 67.4065 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,7) -119.1274 calculate D2E/DX2 analytically ! ! D5 D(4,1,9,11) 1.5207 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,13) 177.9492 calculate D2E/DX2 analytically ! ! D7 D(5,1,9,11) -157.2127 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,13) 19.2158 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 58.5947 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,8) -127.292 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,4) -144.9593 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,8) 29.154 calculate D2E/DX2 analytically ! ! D13 D(3,2,10,12) -24.1589 calculate D2E/DX2 analytically ! ! D14 D(3,2,10,14) 157.4053 calculate D2E/DX2 analytically ! ! D15 D(6,2,10,12) 134.319 calculate D2E/DX2 analytically ! ! D16 D(6,2,10,14) -44.1169 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,1) 20.2516 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,7) -152.8581 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,1) -153.5104 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,7) 33.3799 calculate D2E/DX2 analytically ! ! D21 D(1,9,13,15) 178.2041 calculate D2E/DX2 analytically ! ! D22 D(11,9,13,15) -4.9503 calculate D2E/DX2 analytically ! ! D23 D(2,10,14,16) -177.985 calculate D2E/DX2 analytically ! ! D24 D(12,10,14,16) 3.4418 calculate D2E/DX2 analytically ! ! D25 D(9,13,15,17) -76.478 calculate D2E/DX2 analytically ! ! D26 D(9,13,15,18) 45.1734 calculate D2E/DX2 analytically ! ! D27 D(9,13,15,19) 164.8562 calculate D2E/DX2 analytically ! ! D28 D(10,14,16,20) 70.5397 calculate D2E/DX2 analytically ! ! D29 D(10,14,16,21) -170.4326 calculate D2E/DX2 analytically ! ! D30 D(10,14,16,22) -50.9658 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 -1.800915 0.466444 -0.589234 2 6 0 0.066571 1.437252 -0.443404 3 6 0 -0.819134 2.204736 0.364154 4 6 0 -2.071212 1.737056 -0.003921 5 1 0 -2.288768 0.188162 -1.530815 6 1 0 0.027056 1.433006 -1.537073 7 1 0 -3.025785 2.232410 0.017705 8 1 0 -0.533074 2.896089 1.141415 9 6 0 -1.297775 -0.692026 0.184169 10 6 0 1.381334 1.036378 0.119997 11 8 0 -1.053838 -0.818763 1.361190 12 8 0 2.023678 1.549667 1.004313 13 8 0 -1.198723 -1.755207 -0.696470 14 8 0 1.837088 -0.069503 -0.568277 15 6 0 -0.680970 -2.998930 -0.154428 16 6 0 3.099264 -0.634813 -0.122430 17 1 0 0.404075 -2.902746 -0.048003 18 1 0 -1.150135 -3.221076 0.810458 19 1 0 -0.954787 -3.729424 -0.922444 20 1 0 2.948701 -1.113648 0.850417 21 1 0 3.327473 -1.360773 -0.909279 22 1 0 3.860402 0.149756 -0.053463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109795 0.000000 3 C 2.212351 1.423255 0.000000 4 C 1.424818 2.202986 1.386328 0.000000 5 H 1.096365 2.879289 3.133257 2.185820 0.000000 6 H 2.274668 1.094391 2.219519 2.616435 2.629204 7 H 2.233230 3.226076 2.233854 1.075664 2.668344 8 H 3.241256 2.235941 1.078858 2.240764 4.190005 9 C 1.480998 2.605592 2.941551 2.556173 2.167479 10 C 3.309764 1.485504 2.503344 3.525107 4.112700 11 O 2.452353 3.098625 3.192289 3.070959 3.301916 12 O 4.282555 2.436964 2.986721 4.221348 5.184377 13 O 2.304316 3.443371 4.117057 3.665619 2.379289 14 O 3.677328 2.328226 3.618992 4.342461 4.244474 15 C 3.667718 4.507997 5.231267 4.938116 3.825835 16 C 5.044049 3.686964 4.863501 5.689783 5.629541 17 H 4.062801 4.371022 5.268062 5.258968 4.359340 18 H 3.997557 4.975195 5.454190 5.108294 4.289633 19 H 4.293282 5.288401 6.073548 5.654422 4.182953 20 H 5.208467 4.060509 5.044274 5.835746 5.898818 21 H 5.453578 4.321974 5.615054 6.289834 5.858982 22 H 5.695424 4.025277 5.127905 6.140524 6.324266 6 7 8 9 10 6 H 0.000000 7 H 3.517985 0.000000 8 H 3.103008 2.813681 0.000000 9 C 3.038686 3.400890 3.791524 0.000000 10 C 2.176526 4.567675 2.857758 3.188906 0.000000 11 O 3.826059 3.873394 3.757608 1.208697 3.303357 12 O 3.234000 5.190049 2.892859 4.090217 1.207513 13 O 3.517649 4.444017 5.045341 1.384085 3.887964 14 O 2.544075 5.411997 4.163586 3.283455 1.380001 15 C 4.696283 5.735390 6.037577 2.411826 4.540057 16 C 3.964285 6.764380 5.220963 4.408087 2.408928 17 H 4.599807 6.175604 5.993284 2.799550 4.062014 18 H 5.343891 5.821257 6.157110 2.609623 5.001099 19 H 5.290791 6.380938 6.952322 3.250849 5.408975 20 H 4.552095 6.898115 5.318405 4.319052 2.759123 21 H 4.369449 7.357591 6.101643 4.799559 3.254719 22 H 4.306086 7.194588 5.317210 5.231813 2.638554 11 12 13 14 15 11 O 0.000000 12 O 3.899734 0.000000 13 O 2.265366 4.919220 0.000000 14 O 3.555515 2.264854 3.474793 0.000000 15 C 2.681279 5.417337 1.452145 3.885027 0.000000 16 C 4.413980 2.682981 4.478560 1.453081 4.458727 17 H 2.907631 4.853294 2.075166 3.217371 1.094486 18 H 2.466513 5.733294 2.102847 4.555966 1.095660 19 H 3.700911 6.360224 2.002024 4.616820 1.094735 20 H 4.045758 2.823579 4.472760 2.082933 4.211711 21 H 4.964341 3.719190 4.548331 2.001226 4.395563 22 H 5.204712 2.540118 5.443996 2.099263 5.527068 16 17 18 19 20 16 C 0.000000 17 H 3.523224 0.000000 18 H 5.061268 1.803846 0.000000 19 H 5.162555 1.815089 1.816461 0.000000 20 H 1.094707 3.237769 4.609046 5.022204 0.000000 21 H 1.094637 3.415513 5.144628 4.893713 1.816884 22 H 1.095279 4.611290 6.100357 6.244134 1.801218 21 22 21 H 0.000000 22 H 1.816076 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.573112 -1.046619 -0.611448 2 6 0 -0.524973 -1.268568 -0.608277 3 6 0 -0.030250 -2.369653 0.145723 4 6 0 1.325716 -2.369228 -0.142826 5 1 0 2.184116 -0.894590 -1.508988 6 1 0 -0.421454 -1.193024 -1.695138 7 1 0 2.030615 -3.181736 -0.143171 8 1 0 -0.594675 -2.965725 0.845764 9 6 0 1.482180 0.150923 0.255142 10 6 0 -1.633920 -0.456838 -0.044313 11 8 0 1.231543 0.265509 1.432002 12 8 0 -2.470800 -0.765040 0.769769 13 8 0 1.830622 1.241537 -0.522572 14 8 0 -1.612802 0.789706 -0.635993 15 6 0 1.771023 2.541659 0.121521 16 6 0 -2.605874 1.743604 -0.171957 17 1 0 0.721417 2.844325 0.189505 18 1 0 2.230429 2.498354 1.115272 19 1 0 2.337803 3.177768 -0.565917 20 1 0 -2.349308 2.054901 0.845712 21 1 0 -2.506077 2.562132 -0.891875 22 1 0 -3.603466 1.292210 -0.198212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0989597 0.8902837 0.5732273 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.972751797924 -1.977823281361 -1.155469476810 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.992055652346 -2.397246823707 -1.149476230481 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.057163842045 -4.477994866043 0.275377060347 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.505240129179 -4.477191454536 -0.269902157785 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 4.127381746817 -1.690529558295 -2.851574609212 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.796433193183 -2.254489530435 -3.203346979268 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 3.837305690378 -6.012609667887 -0.270554019861 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.123773345003 -5.604407960591 1.598262736170 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 2.800914425102 0.285203326664 0.482148555495 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -3.087660490849 -0.863298399327 -0.083739371876 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 2.327279793215 0.501739120541 2.706090989807 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 -4.669134538157 -1.445715878790 1.454653376526 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 3.459374816721 2.346165760029 -0.987517167858 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O14 Shell 14 SP 6 bf 41 - 44 -3.047753689351 1.492328866270 -1.201852861200 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 3.346747753716 4.803039842008 0.229642092495 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 49 - 52 -4.924388646308 3.294933638495 -0.324950947094 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 53 - 53 1.363280344390 5.374994572964 0.358111818178 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 54 - 54 4.214900374054 4.721204915018 2.107558580951 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 4.417807050327 6.005111017394 -1.069428427287 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -4.439549221839 3.883200964922 1.598164690492 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -4.735799329185 4.841727093708 -1.685399538681 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -6.809564022404 2.441923315636 -0.374566095419 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5014720228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Further Work\tsfinal_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150781283432 A.U. after 2 cycles NFock= 1 Conv=0.46D-09 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.23D-01 Max=3.54D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.72D-02 Max=3.55D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.18D-02 Max=1.69D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.71D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-04 Max=4.96D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=1.01D-04 Max=9.49D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=2.16D-05 Max=2.59D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=4.59D-06 Max=6.79D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 37 RMS=1.17D-06 Max=1.69D-05 NDo= 69 LinEq1: Iter= 9 NonCon= 7 RMS=1.82D-07 Max=2.00D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=2.37D-08 Max=1.17D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=3.44D-09 Max=2.33D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 87.29 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18530 -1.18245 -1.12438 -1.12182 -1.11625 Alpha occ. eigenvalues -- -0.99079 -0.97465 -0.90664 -0.87145 -0.79753 Alpha occ. eigenvalues -- -0.75615 -0.69624 -0.66776 -0.65623 -0.62915 Alpha occ. eigenvalues -- -0.61971 -0.60777 -0.59772 -0.58575 -0.55269 Alpha occ. eigenvalues -- -0.53673 -0.53370 -0.52414 -0.51151 -0.50425 Alpha occ. eigenvalues -- -0.48396 -0.48048 -0.42336 -0.41854 -0.41741 Alpha occ. eigenvalues -- -0.40873 -0.38560 -0.37837 Alpha virt. eigenvalues -- -0.05229 -0.00245 0.03079 0.03628 0.04398 Alpha virt. eigenvalues -- 0.05029 0.10469 0.10871 0.12278 0.12471 Alpha virt. eigenvalues -- 0.13941 0.14356 0.16216 0.16221 0.17381 Alpha virt. eigenvalues -- 0.18384 0.18996 0.19083 0.19166 0.19217 Alpha virt. eigenvalues -- 0.19457 0.19895 0.20516 0.20610 0.20819 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18530 -1.18245 -1.12438 -1.12182 -1.11625 1 1 C 1S 0.09547 0.11889 -0.14859 -0.16322 0.30431 2 1PX -0.02226 -0.01677 0.04513 0.05494 -0.05320 3 1PY 0.02142 0.04132 0.07836 0.08472 -0.03932 4 1PZ 0.04675 0.06373 -0.03460 -0.03559 0.02064 5 2 C 1S 0.14371 0.00442 -0.15439 -0.20726 0.27539 6 1PX -0.04070 0.06718 -0.05752 -0.04601 0.07496 7 1PY 0.02076 -0.02017 0.08441 0.01415 -0.05767 8 1PZ 0.05324 -0.01298 -0.04577 -0.01521 0.03279 9 3 C 1S 0.09307 0.04230 -0.23324 -0.21482 0.31142 10 1PX -0.00234 0.03347 -0.04630 -0.06058 0.07201 11 1PY 0.04213 0.01269 -0.05304 -0.05596 0.07814 12 1PZ -0.01435 -0.01010 0.04270 0.04813 -0.07033 13 4 C 1S 0.06762 0.06860 -0.21916 -0.22736 0.30972 14 1PX -0.02410 -0.01278 0.06801 0.06500 -0.09125 15 1PY 0.03368 0.03636 -0.05437 -0.06149 0.08565 16 1PZ 0.00192 0.00216 0.00701 0.01061 -0.02246 17 5 H 1S 0.02417 0.03114 -0.03616 -0.03906 0.11418 18 6 H 1S 0.04419 0.00935 -0.04837 -0.09011 0.11466 19 7 H 1S 0.01465 0.01665 -0.06186 -0.06408 0.08731 20 8 H 1S 0.03159 0.00461 -0.07009 -0.05515 0.08522 21 9 C 1S 0.27695 0.42001 0.02473 0.03917 0.08408 22 1PX -0.03118 -0.03753 0.04009 0.05858 0.06566 23 1PY 0.02922 0.06087 0.14608 0.18347 0.03126 24 1PZ 0.13257 0.20814 -0.06470 -0.08879 -0.31269 25 10 C 1S 0.42708 -0.25865 0.03923 -0.08103 0.05178 26 1PX -0.16095 0.14000 0.02231 -0.12397 0.08652 27 1PY -0.01853 0.00644 0.23940 -0.15247 -0.02402 28 1PZ 0.14198 -0.10649 -0.13317 0.16413 -0.05274 29 11 O 1S 0.34303 0.53251 -0.05962 -0.08190 -0.38497 30 1PX 0.03626 0.06004 0.00612 0.01008 -0.01979 31 1PY -0.01367 -0.01612 0.04373 0.05442 0.02135 32 1PZ -0.17854 -0.27329 0.00879 0.01139 0.08144 33 12 O 1S 0.53426 -0.37546 -0.20279 0.27092 -0.08814 34 1PX 0.19144 -0.12386 -0.05831 0.04804 -0.00008 35 1PY 0.08075 -0.05701 0.04097 -0.01010 -0.01610 36 1PZ -0.19018 0.12840 0.02629 -0.03610 0.00953 37 13 O 1S 0.12064 0.20281 0.36381 0.48313 0.47249 38 1PX -0.02462 -0.03779 -0.02358 -0.02933 -0.03340 39 1PY -0.03093 -0.04537 0.02213 0.02698 -0.04397 40 1PZ 0.07384 0.11910 0.08985 0.11831 0.07766 41 14 O 1S 0.20605 -0.12864 0.60355 -0.47330 0.01647 42 1PX -0.05649 0.04625 -0.09783 0.04913 0.02271 43 1PY -0.08405 0.04530 -0.02699 0.05329 -0.03036 44 1PZ 0.08907 -0.05711 0.10048 -0.07077 -0.00325 45 15 C 1S 0.04767 0.07988 0.13999 0.18137 0.11750 46 1PX -0.00419 -0.00582 -0.00032 0.00169 0.00066 47 1PY -0.03743 -0.06209 -0.08369 -0.11114 -0.08989 48 1PZ 0.00249 0.00257 -0.02919 -0.03892 -0.03820 49 16 C 1S 0.07991 -0.05742 0.21416 -0.13614 -0.02167 50 1PX 0.02594 -0.01688 0.09144 -0.06665 -0.00153 51 1PY -0.05711 0.03857 -0.10339 0.07438 0.00329 52 1PZ 0.00198 -0.00049 -0.03538 0.02631 0.00096 53 17 H 1S 0.02082 0.03314 0.05345 0.06492 0.04129 54 18 H 1S 0.02606 0.04282 0.05293 0.06860 0.03799 55 19 H 1S 0.01092 0.01899 0.04843 0.06288 0.04044 56 20 H 1S 0.03546 -0.02435 0.07829 -0.04810 -0.00840 57 21 H 1S 0.01871 -0.01399 0.07471 -0.04633 -0.00822 58 22 H 1S 0.04105 -0.02936 0.07855 -0.04795 -0.00967 6 7 8 9 10 O O O O O Eigenvalues -- -0.99079 -0.97465 -0.90664 -0.87145 -0.79753 1 1 C 1S 0.29896 -0.12485 -0.29316 0.26388 -0.10391 2 1PX 0.05346 -0.03604 -0.06073 0.01969 -0.05591 3 1PY 0.05031 -0.18929 0.08609 0.14844 0.25147 4 1PZ 0.04265 -0.00548 -0.02622 -0.00080 0.06656 5 2 C 1S -0.32802 -0.07102 0.31521 0.20200 0.02029 6 1PX 0.12776 0.09051 -0.06275 -0.06513 0.10287 7 1PY -0.04262 -0.14016 -0.07015 0.12420 -0.17738 8 1PZ -0.03398 0.02468 0.05225 -0.04151 0.07733 9 3 C 1S -0.11450 0.22379 0.20317 -0.25678 0.28403 10 1PX 0.10358 0.08455 -0.16095 -0.11828 -0.13542 11 1PY -0.05400 -0.02954 0.06346 0.11358 0.00327 12 1PZ 0.02409 -0.01309 -0.02396 -0.03605 0.03996 13 4 C 1S 0.12967 0.22023 -0.23356 -0.23274 -0.26915 14 1PX 0.06808 -0.08361 -0.12890 0.11052 -0.20487 15 1PY 0.06589 -0.04141 -0.07222 0.14302 -0.01263 16 1PZ -0.02104 0.01605 0.04300 -0.06139 0.08617 17 5 H 1S 0.13369 -0.07693 -0.13004 0.13363 -0.07868 18 6 H 1S -0.12216 -0.04613 0.10666 0.11709 -0.03356 19 7 H 1S 0.05679 0.08822 -0.12247 -0.12605 -0.19608 20 8 H 1S -0.05567 0.08322 0.10885 -0.12978 0.18355 21 9 C 1S 0.21999 -0.24807 -0.02107 0.15918 0.23483 22 1PX 0.05322 -0.03831 -0.00812 -0.01133 0.00367 23 1PY -0.08091 0.02437 0.13281 -0.16935 -0.01281 24 1PZ -0.14524 0.16472 0.00367 -0.08117 -0.08759 25 10 C 1S -0.27789 -0.19404 0.05213 0.12986 -0.22371 26 1PX -0.17850 -0.08729 0.10448 0.09914 -0.03894 27 1PY 0.02886 -0.03061 -0.16056 -0.09695 -0.02853 28 1PZ 0.14790 0.09550 -0.01733 -0.04474 0.07509 29 11 O 1S -0.10549 0.10711 0.03746 -0.13086 -0.20360 30 1PX 0.01742 -0.01144 -0.00739 0.00368 0.02298 31 1PY -0.03198 0.01943 0.03302 -0.04584 -0.00182 32 1PZ -0.04377 0.05888 0.00030 -0.05497 -0.13158 33 12 O 1S 0.17571 0.08252 -0.10195 -0.10160 0.16640 34 1PX -0.05418 -0.03576 0.03189 0.04463 -0.06482 35 1PY 0.02255 -0.00319 -0.04676 -0.01685 -0.05583 36 1PZ 0.03822 0.03428 -0.00633 -0.03285 0.09434 37 13 O 1S -0.00611 -0.02265 0.13829 -0.25179 -0.21678 38 1PX -0.01411 0.03029 -0.01929 -0.00929 -0.05483 39 1PY -0.23686 0.32897 -0.13391 0.03934 -0.15593 40 1PZ -0.01716 0.01915 -0.00681 0.02409 0.09661 41 14 O 1S -0.00735 -0.02446 -0.17715 -0.19752 0.22808 42 1PX -0.14502 -0.12417 -0.07954 -0.02167 -0.00212 43 1PY 0.26066 0.23424 0.14373 0.01316 0.19022 44 1PZ 0.01230 0.00740 0.00492 0.01599 -0.07057 45 15 C 1S -0.26071 0.40168 -0.30104 0.33975 0.15861 46 1PX -0.00628 0.00886 -0.00666 -0.00637 -0.02326 47 1PY 0.01718 -0.00707 -0.05741 0.11846 0.11326 48 1PZ 0.02586 -0.03253 -0.00842 0.04976 0.10391 49 16 C 1S 0.33076 0.32535 0.38760 0.25899 -0.16357 50 1PX 0.02634 0.01928 -0.04218 -0.06624 0.12883 51 1PY -0.00628 0.00653 0.06445 0.07120 -0.06722 52 1PZ -0.02261 -0.01893 0.00743 0.03038 -0.08031 53 17 H 1S -0.10730 0.17332 -0.13907 0.17899 0.10798 54 18 H 1S -0.10547 0.16530 -0.13874 0.17262 0.11703 55 19 H 1S -0.11987 0.18885 -0.15333 0.17512 0.06948 56 20 H 1S 0.13724 0.13914 0.18198 0.13638 -0.11176 57 21 H 1S 0.15223 0.15467 0.19659 0.13477 -0.07015 58 22 H 1S 0.13634 0.13438 0.17925 0.13315 -0.12493 11 12 13 14 15 O O O O O Eigenvalues -- -0.75615 -0.69624 -0.66776 -0.65623 -0.62915 1 1 C 1S 0.16006 -0.19770 -0.08706 -0.12793 0.02912 2 1PX -0.03275 -0.04892 -0.23113 -0.15201 -0.07934 3 1PY -0.06384 -0.14169 0.00685 -0.01271 -0.17059 4 1PZ -0.12158 -0.03838 0.09568 0.35874 -0.05719 5 2 C 1S 0.25338 0.18542 0.03100 0.00972 -0.03096 6 1PX 0.10457 -0.03529 0.26823 -0.05300 0.11790 7 1PY -0.06415 0.06371 -0.05348 0.13516 -0.05994 8 1PZ -0.15136 -0.24116 -0.20131 0.11339 0.21159 9 3 C 1S -0.15976 -0.19773 -0.02610 -0.13981 -0.06189 10 1PX -0.09699 0.13530 0.17704 0.11924 0.02879 11 1PY 0.18206 0.02157 0.10552 0.09698 0.21121 12 1PZ -0.16096 -0.16363 -0.15948 0.01795 -0.10959 13 4 C 1S -0.17014 0.21979 -0.07273 0.10372 -0.02038 14 1PX 0.03769 0.11363 -0.23642 0.05107 -0.04291 15 1PY 0.18800 -0.17481 0.12133 0.02334 0.19665 16 1PZ -0.13381 -0.05784 -0.00485 0.10182 -0.09259 17 5 H 1S 0.11743 -0.10476 -0.17301 -0.30481 -0.00392 18 6 H 1S 0.21391 0.23000 0.14739 -0.07531 -0.14734 19 7 H 1S -0.14995 0.23351 -0.19266 0.06184 -0.12612 20 8 H 1S -0.16166 -0.20758 -0.17243 -0.13536 -0.16270 21 9 C 1S -0.18371 0.05273 0.03916 0.15008 -0.06996 22 1PX -0.03762 0.01463 -0.12364 -0.12954 -0.10649 23 1PY -0.07709 0.31039 -0.01868 -0.21036 0.19132 24 1PZ 0.03426 0.01276 0.01230 0.10601 -0.02560 25 10 C 1S -0.22120 -0.05830 -0.11048 0.04644 0.06612 26 1PX 0.00589 0.02332 -0.13342 0.12826 0.07252 27 1PY -0.12275 -0.10566 0.33115 -0.14180 0.04409 28 1PZ 0.01638 -0.08011 -0.04050 0.05359 0.29007 29 11 O 1S 0.19402 -0.11905 -0.09253 -0.29427 0.03124 30 1PX -0.04549 0.03979 -0.06805 -0.02631 -0.11184 31 1PY -0.03536 0.19772 -0.02760 -0.20799 0.16428 32 1PZ 0.13901 -0.10778 -0.09920 -0.29573 0.02869 33 12 O 1S 0.23612 0.14078 0.13570 -0.01462 -0.22204 34 1PX -0.10115 -0.08758 -0.21731 0.11197 0.31675 35 1PY -0.11050 -0.09328 0.21228 -0.09755 0.13935 36 1PZ 0.11137 0.03681 0.07707 0.02750 0.00616 37 13 O 1S 0.16304 -0.17344 0.00221 0.05018 -0.05982 38 1PX 0.05121 -0.11175 -0.08081 -0.02473 -0.17961 39 1PY 0.18031 -0.24116 0.07578 0.27892 -0.06595 40 1PZ -0.13801 0.24832 0.00421 -0.03161 0.11901 41 14 O 1S 0.20421 0.06640 -0.13076 0.06741 -0.04717 42 1PX -0.00012 0.02387 -0.00643 0.07039 0.01270 43 1PY 0.25818 0.08956 -0.31249 0.17483 0.21898 44 1PZ -0.14098 -0.12882 0.14433 -0.05429 0.30159 45 15 C 1S -0.07889 0.02444 -0.01837 -0.05412 -0.01044 46 1PX 0.02475 -0.06427 -0.03632 -0.00044 -0.13936 47 1PY -0.07569 0.03315 -0.04233 -0.12762 -0.03928 48 1PZ -0.11836 0.20784 -0.04194 -0.18787 0.11565 49 16 C 1S -0.09345 0.00189 0.02749 -0.00333 -0.04943 50 1PX 0.13321 0.02886 -0.18212 0.10786 0.23911 51 1PY -0.03603 0.03175 -0.03470 0.05634 -0.06453 52 1PZ -0.11452 -0.07018 0.17547 -0.07229 0.11157 53 17 H 1S -0.06728 0.06279 0.00132 -0.05694 0.07995 54 18 H 1S -0.09058 0.10999 -0.04329 -0.13707 0.02646 55 19 H 1S -0.01359 -0.07567 -0.02060 -0.00173 -0.11473 56 20 H 1S -0.09414 -0.02784 0.08345 -0.01827 0.06420 57 21 H 1S -0.01097 0.04586 -0.08420 0.06129 -0.09189 58 22 H 1S -0.10335 -0.02049 0.12662 -0.07822 -0.15376 16 17 18 19 20 O O O O O Eigenvalues -- -0.61971 -0.60777 -0.59772 -0.58575 -0.55269 1 1 C 1S 0.00265 0.01339 -0.14327 -0.02468 0.05067 2 1PX -0.02186 0.08367 -0.09578 0.09538 -0.02760 3 1PY 0.09821 -0.09466 0.15375 0.13887 0.10660 4 1PZ -0.04115 -0.00481 0.17919 -0.15550 -0.16095 5 2 C 1S -0.00715 0.03554 0.05617 0.12152 -0.10499 6 1PX -0.01705 0.00452 0.04638 0.00282 0.04102 7 1PY 0.16408 -0.01317 0.03068 -0.06810 0.11345 8 1PZ 0.03998 0.07151 -0.07631 -0.26788 -0.30513 9 3 C 1S 0.01142 0.01403 -0.07141 0.01687 0.04274 10 1PX 0.02019 -0.07721 0.20488 -0.15728 0.26759 11 1PY -0.07957 0.05281 0.06135 -0.16235 -0.23380 12 1PZ 0.11330 0.00645 -0.10624 -0.01150 0.02230 13 4 C 1S 0.02936 -0.02382 0.06771 -0.00328 -0.04092 14 1PX 0.02385 0.05264 -0.09794 0.16515 -0.33423 15 1PY -0.11677 0.07355 -0.12067 -0.30672 -0.01853 16 1PZ 0.04996 -0.02356 0.10175 -0.03850 0.03029 17 5 H 1S 0.02788 0.02930 -0.18278 0.12452 0.11822 18 6 H 1S -0.01674 -0.02917 0.07185 0.24204 0.16803 19 7 H 1S 0.08510 -0.02674 0.05394 0.23191 -0.17144 20 8 H 1S 0.07696 0.01764 -0.17815 0.12168 0.02678 21 9 C 1S -0.02492 -0.00608 0.00926 0.06999 -0.00159 22 1PX -0.18848 0.26800 0.15551 -0.04792 -0.00856 23 1PY -0.00942 0.02078 -0.12807 -0.05458 0.00050 24 1PZ -0.13517 0.14935 -0.13118 0.07213 0.01836 25 10 C 1S -0.03786 -0.04417 0.02192 -0.04417 0.06667 26 1PX 0.26797 0.18901 0.00929 -0.04348 -0.12912 27 1PY 0.07553 0.11049 0.00005 0.07242 -0.00207 28 1PZ 0.04830 0.07772 0.09131 0.10113 0.03412 29 11 O 1S 0.13690 -0.10992 0.19289 -0.12408 -0.01796 30 1PX -0.22813 0.29524 0.06811 0.01319 0.01102 31 1PY 0.00272 0.01489 -0.12183 -0.07262 0.03077 32 1PZ 0.10552 -0.05568 0.25586 -0.20099 -0.02944 33 12 O 1S 0.24401 0.15835 -0.07451 -0.06106 -0.14333 34 1PX -0.04339 -0.02135 0.11043 0.03903 0.16056 35 1PY -0.05599 0.01559 0.06260 0.13793 0.06480 36 1PZ 0.33400 0.28097 -0.01719 0.01461 -0.24646 37 13 O 1S 0.04316 -0.04785 0.13278 -0.00981 -0.05049 38 1PX -0.22726 0.35934 0.25814 -0.03333 0.02940 39 1PY -0.07765 0.06174 -0.30667 0.13988 0.11722 40 1PZ -0.18263 0.22812 -0.24807 -0.06583 0.08742 41 14 O 1S 0.07928 0.03565 -0.03410 -0.10280 0.02778 42 1PX 0.41266 0.28191 -0.02393 -0.11490 0.19855 43 1PY -0.03591 -0.03606 0.12474 0.15582 0.05724 44 1PZ 0.05477 0.15301 0.12260 0.31999 -0.08368 45 15 C 1S 0.02475 -0.03010 0.06372 -0.01289 -0.01421 46 1PX -0.19362 0.30254 0.22344 -0.02822 0.05444 47 1PY 0.12661 -0.15003 0.30857 -0.01475 -0.12089 48 1PZ -0.05269 0.10471 0.02895 -0.17539 -0.00302 49 16 C 1S 0.05527 0.03202 -0.01943 -0.03832 0.00063 50 1PX 0.03483 0.04862 0.13616 0.21490 0.20179 51 1PY 0.26313 0.14356 -0.03699 -0.18368 0.35824 52 1PZ 0.17343 0.22074 0.04274 0.21784 -0.08377 53 17 H 1S 0.16011 -0.22714 -0.04588 0.00198 -0.06442 54 18 H 1S -0.07327 0.13388 0.10747 -0.12239 0.00902 55 19 H 1S 0.01885 -0.01509 0.22266 0.05274 -0.03692 56 20 H 1S 0.19123 0.18538 0.02855 0.11172 0.05172 57 21 H 1S 0.08880 -0.00538 -0.04057 -0.20104 0.24574 58 22 H 1S -0.06275 -0.05412 -0.08446 -0.10587 -0.22617 21 22 23 24 25 O O O O O Eigenvalues -- 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0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14 O 1S 1.85028 42 1PX 0.00000 1.58478 43 1PY 0.00000 0.00000 1.34223 44 1PZ 0.00000 0.00000 0.00000 1.65783 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.10441 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.15277 47 1PY 0.00000 0.81774 48 1PZ 0.00000 0.00000 1.09798 49 16 C 1S 0.00000 0.00000 0.00000 1.10482 50 1PX 0.00000 0.00000 0.00000 0.00000 0.98927 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.95884 52 1PZ 0.00000 1.12313 53 17 H 1S 0.00000 0.00000 0.85390 54 18 H 1S 0.00000 0.00000 0.00000 0.84680 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.84529 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.85080 57 21 H 1S 0.00000 0.84446 58 22 H 1S 0.00000 0.00000 0.84806 Gross orbital populations: 1 1 1 C 1S 1.14259 2 1PX 1.01453 3 1PY 0.98376 4 1PZ 1.06896 5 2 C 1S 1.15453 6 1PX 0.97433 7 1PY 0.99525 8 1PZ 1.10747 9 3 C 1S 1.11715 10 1PX 0.99129 11 1PY 0.97064 12 1PZ 0.99502 13 4 C 1S 1.11142 14 1PX 1.01076 15 1PY 1.00791 16 1PZ 1.00656 17 5 H 1S 0.81902 18 6 H 1S 0.80377 19 7 H 1S 0.82899 20 8 H 1S 0.82087 21 9 C 1S 1.08749 22 1PX 0.68602 23 1PY 0.81192 24 1PZ 0.79565 25 10 C 1S 1.09411 26 1PX 0.79075 27 1PY 0.77300 28 1PZ 0.73324 29 11 O 1S 1.85202 30 1PX 1.53134 31 1PY 1.82172 32 1PZ 1.29686 33 12 O 1S 1.85193 34 1PX 1.46167 35 1PY 1.76103 36 1PZ 1.41406 37 13 O 1S 1.85097 38 1PX 1.79976 39 1PY 1.26320 40 1PZ 1.52501 41 14 O 1S 1.85028 42 1PX 1.58478 43 1PY 1.34223 44 1PZ 1.65783 45 15 C 1S 1.10441 46 1PX 1.15277 47 1PY 0.81774 48 1PZ 1.09798 49 16 C 1S 1.10482 50 1PX 0.98927 51 1PY 0.95884 52 1PZ 1.12313 53 17 H 1S 0.85390 54 18 H 1S 0.84680 55 19 H 1S 0.84529 56 20 H 1S 0.85080 57 21 H 1S 0.84446 58 22 H 1S 0.84806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209826 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.231582 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.074108 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136662 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.819022 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.803768 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828991 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.820872 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.381086 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.391112 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.501946 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.488688 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.438937 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.435119 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.172904 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.176059 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853901 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846798 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.845291 0.000000 0.000000 0.000000 20 H 0.000000 0.850804 0.000000 0.000000 21 H 0.000000 0.000000 0.844462 0.000000 22 H 0.000000 0.000000 0.000000 0.848064 Mulliken charges: 1 1 C -0.209826 2 C -0.231582 3 C -0.074108 4 C -0.136662 5 H 0.180978 6 H 0.196232 7 H 0.171009 8 H 0.179128 9 C 0.618914 10 C 0.608888 11 O -0.501946 12 O -0.488688 13 O -0.438937 14 O -0.435119 15 C -0.172904 16 C -0.176059 17 H 0.146099 18 H 0.153202 19 H 0.154709 20 H 0.149196 21 H 0.155538 22 H 0.151936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028847 2 C -0.035350 3 C 0.105020 4 C 0.034347 9 C 0.618914 10 C 0.608888 11 O -0.501946 12 O -0.488688 13 O -0.438937 14 O -0.435119 15 C 0.281107 16 C 0.280611 APT charges: 1 1 C -0.325618 2 C -0.368266 3 C -0.176375 4 C -0.246775 5 H 0.207750 6 H 0.161635 7 H 0.213441 8 H 0.203997 9 C 1.380050 10 C 1.452097 11 O -0.742053 12 O -0.799361 13 O -0.806708 14 O -0.809674 15 C -0.114065 16 C -0.095397 17 H 0.125732 18 H 0.150520 19 H 0.156723 20 H 0.133907 21 H 0.147126 22 H 0.151343 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.117868 2 C -0.206631 3 C 0.027622 4 C -0.033334 9 C 1.380050 10 C 1.452097 11 O -0.742053 12 O -0.799361 13 O -0.806708 14 O -0.809674 15 C 0.318910 16 C 0.336979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1028 Y= 0.8645 Z= -2.7493 Tot= 3.0857 N-N= 4.285014720228D+02 E-N=-7.723849210185D+02 KE=-3.962518523573D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185304 -0.988645 2 O -1.182453 -0.981389 3 O -1.124376 -0.964058 4 O -1.121818 -0.963708 5 O -1.116245 -1.002449 6 O -0.990791 -0.934741 7 O -0.974648 -0.918401 8 O -0.906643 -0.890837 9 O -0.871447 -0.849374 10 O -0.797528 -0.739425 11 O -0.756149 -0.685945 12 O -0.696242 -0.636560 13 O -0.667755 -0.587579 14 O -0.656232 -0.578988 15 O -0.629151 -0.534526 16 O -0.619714 -0.507103 17 O -0.607767 -0.502477 18 O -0.597720 -0.507042 19 O -0.585748 -0.529265 20 O -0.552686 -0.501636 21 O -0.536733 -0.483824 22 O -0.533697 -0.473641 23 O -0.524141 -0.452912 24 O -0.511507 -0.458386 25 O -0.504253 -0.466341 26 O -0.483963 -0.403272 27 O -0.480480 -0.400135 28 O -0.423357 -0.303777 29 O -0.418541 -0.291242 30 O -0.417408 -0.285192 31 O -0.408732 -0.262396 32 O -0.385598 -0.348031 33 O -0.378373 -0.379298 34 V -0.052288 -0.304024 35 V -0.002448 -0.280988 36 V 0.030794 -0.212932 37 V 0.036284 -0.216484 38 V 0.043981 -0.201087 39 V 0.050290 -0.199539 40 V 0.104686 -0.182737 41 V 0.108707 -0.182060 42 V 0.122782 -0.122076 43 V 0.124708 -0.124235 44 V 0.139411 -0.174531 45 V 0.143555 -0.186259 46 V 0.162158 -0.102484 47 V 0.162206 -0.103733 48 V 0.173813 -0.249119 49 V 0.183844 -0.234883 50 V 0.189962 -0.252615 51 V 0.190826 -0.242959 52 V 0.191656 -0.233266 53 V 0.192175 -0.248148 54 V 0.194572 -0.226045 55 V 0.198946 -0.236084 56 V 0.205159 -0.265208 57 V 0.206103 -0.253863 58 V 0.208190 -0.270938 Total kinetic energy from orbitals=-3.962518523573D+01 Exact polarizability: 101.176 0.899 97.886 -13.708 -12.576 62.799 Approx polarizability: 71.338 1.607 69.931 -17.874 -14.866 55.804 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 --- -687.6713 -1.2593 -0.8635 -0.6259 0.0661 0.7345 Low frequencies --- 1.1077 31.0911 39.2768 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 65.0803733 33.7667090 47.0836894 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 -- -687.6713 31.0911 39.2768 Red. masses -- 3.0747 5.8995 5.2557 Frc consts -- 0.8567 0.0034 0.0048 IR Inten -- 25.1059 0.9738 1.8912 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.06 0.06 -0.01 0.02 -0.04 -0.04 0.05 -0.02 2 6 -0.18 -0.09 0.04 -0.02 0.04 0.01 -0.04 -0.03 0.01 3 6 -0.06 0.11 0.00 0.00 0.01 -0.04 0.01 0.02 0.04 4 6 0.04 0.06 -0.10 -0.01 0.01 -0.09 0.01 0.06 0.02 5 1 0.54 -0.04 0.23 -0.04 0.05 -0.06 -0.06 0.04 -0.03 6 1 0.33 0.33 0.12 -0.04 0.07 0.01 -0.04 -0.05 0.01 7 1 -0.15 -0.12 -0.32 -0.02 0.00 -0.14 0.04 0.08 0.03 8 1 0.10 0.19 0.21 0.01 0.00 -0.04 0.04 0.02 0.06 9 6 -0.02 -0.01 -0.03 0.03 -0.02 0.01 -0.03 0.07 -0.04 10 6 -0.08 -0.03 -0.01 0.01 0.04 0.05 -0.08 -0.07 0.00 11 8 -0.01 -0.01 -0.02 0.05 -0.06 0.02 -0.17 0.12 -0.07 12 8 -0.04 0.01 0.03 0.17 0.12 0.25 -0.12 -0.14 -0.08 13 8 -0.01 0.00 -0.01 0.05 0.01 0.06 0.21 0.02 -0.01 14 8 -0.01 -0.01 0.00 -0.19 -0.06 -0.18 -0.06 -0.04 0.07 15 6 0.00 0.00 0.00 0.16 -0.02 0.14 0.38 0.02 -0.01 16 6 0.00 0.00 0.00 -0.23 -0.08 -0.22 -0.09 -0.07 0.09 17 1 0.00 0.00 0.00 0.19 0.04 0.21 0.42 0.18 -0.02 18 1 0.00 -0.01 0.00 0.20 -0.11 0.12 0.35 -0.05 0.00 19 1 0.00 0.00 0.00 0.17 -0.02 0.16 0.48 -0.06 0.01 20 1 0.00 0.00 0.00 -0.27 -0.02 -0.23 -0.08 -0.07 0.08 21 1 0.01 0.00 0.00 -0.26 -0.11 -0.26 -0.12 -0.06 0.09 22 1 0.00 0.01 0.00 -0.21 -0.13 -0.22 -0.08 -0.10 0.10 4 5 6 A A A Frequencies -- 43.4889 54.8225 73.5118 Red. masses -- 1.0343 1.0477 6.3107 Frc consts -- 0.0012 0.0019 0.0201 IR Inten -- 0.0099 0.0372 1.1492 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 0.02 -0.02 0.03 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.09 0.03 3 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.04 0.06 0.03 4 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.04 -0.01 0.04 5 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 6 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.05 0.10 0.03 7 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.08 -0.04 0.05 8 1 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.08 0.08 0.01 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.15 -0.02 0.04 10 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.04 -0.03 11 8 -0.02 0.00 0.00 0.02 0.00 0.00 0.41 -0.04 0.10 12 8 0.01 0.00 0.00 -0.02 -0.01 -0.02 -0.16 -0.09 -0.18 13 8 0.00 0.00 0.01 -0.02 0.01 0.00 -0.05 -0.01 -0.04 14 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.05 0.09 0.09 15 6 -0.01 0.00 0.01 0.02 -0.01 0.02 0.05 0.00 -0.04 16 6 0.03 0.01 0.01 0.00 0.00 -0.01 -0.25 -0.06 -0.04 17 1 0.00 0.03 -0.09 0.00 -0.20 0.56 0.08 0.13 -0.21 18 1 -0.10 -0.01 0.05 0.53 0.07 -0.21 -0.10 -0.05 0.03 19 1 0.08 -0.02 0.06 -0.45 0.10 -0.26 0.24 -0.08 0.04 20 1 0.39 0.40 -0.20 0.06 0.08 -0.05 -0.29 0.14 -0.09 21 1 -0.36 -0.22 -0.32 -0.07 -0.05 -0.08 -0.43 -0.14 -0.16 22 1 0.07 -0.12 0.56 0.01 -0.03 0.09 -0.16 -0.26 0.05 7 8 9 A A A Frequencies -- 96.4554 130.1782 167.4231 Red. masses -- 3.9338 4.2796 4.1157 Frc consts -- 0.0216 0.0427 0.0680 IR Inten -- 0.6215 6.8277 4.6022 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.13 0.01 -0.02 -0.10 0.00 -0.03 -0.08 2 6 0.07 0.10 -0.10 0.02 0.03 0.09 0.00 0.00 0.00 3 6 -0.08 -0.01 -0.15 0.06 0.03 0.07 0.02 0.12 0.17 4 6 -0.05 -0.06 0.06 0.03 -0.02 -0.08 0.00 0.03 0.11 5 1 0.20 -0.09 0.20 -0.06 0.00 -0.14 -0.06 -0.10 -0.13 6 1 0.16 0.21 -0.08 -0.07 -0.01 0.08 -0.03 -0.17 -0.01 7 1 -0.08 -0.09 0.13 0.01 -0.03 -0.14 -0.02 0.02 0.19 8 1 -0.22 -0.04 -0.28 0.11 0.06 0.13 0.03 0.25 0.29 9 6 0.03 -0.02 0.07 0.03 -0.04 -0.06 0.09 -0.02 -0.08 10 6 0.07 0.06 -0.05 0.04 0.06 0.10 -0.04 0.01 -0.09 11 8 -0.09 0.07 0.03 -0.12 -0.07 -0.09 0.05 -0.07 -0.08 12 8 0.14 -0.02 0.00 -0.05 0.03 -0.01 -0.01 0.01 -0.05 13 8 0.11 -0.09 0.01 0.20 -0.03 0.03 0.19 0.01 0.02 14 8 -0.07 0.08 0.00 0.13 0.10 0.18 -0.16 -0.02 -0.16 15 6 -0.05 -0.02 -0.15 -0.14 -0.04 0.01 -0.13 -0.03 0.09 16 6 -0.14 -0.04 0.13 -0.14 -0.02 -0.14 0.01 0.01 0.15 17 1 -0.09 -0.16 -0.11 -0.22 -0.29 -0.03 -0.20 -0.26 0.04 18 1 0.03 0.18 -0.19 -0.17 0.08 0.03 -0.18 0.01 0.12 19 1 -0.20 -0.02 -0.28 -0.27 0.09 0.02 -0.22 0.13 0.16 20 1 -0.11 -0.09 0.14 -0.34 0.21 -0.16 0.19 -0.19 0.17 21 1 -0.27 0.02 0.18 -0.21 -0.14 -0.27 -0.01 0.13 0.28 22 1 -0.10 -0.14 0.16 -0.04 -0.23 -0.19 -0.04 0.12 0.22 10 11 12 A A A Frequencies -- 175.8918 239.2139 275.2441 Red. masses -- 4.5928 4.2820 4.7679 Frc consts -- 0.0837 0.1444 0.2128 IR Inten -- 3.7217 6.9567 15.3060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.03 0.00 0.06 -0.06 -0.05 0.01 0.03 2 6 -0.08 -0.02 0.03 0.06 0.02 0.09 -0.09 -0.17 -0.01 3 6 -0.02 -0.09 -0.12 0.15 0.06 0.10 -0.02 -0.13 -0.01 4 6 -0.03 0.02 -0.13 0.11 0.02 -0.13 -0.02 -0.01 -0.04 5 1 -0.12 0.15 -0.01 -0.11 0.22 -0.09 -0.03 0.02 0.04 6 1 -0.06 0.11 0.04 -0.02 -0.08 0.07 -0.04 -0.19 -0.01 7 1 0.00 0.04 -0.27 0.10 0.02 -0.30 0.01 0.01 -0.13 8 1 0.01 -0.22 -0.20 0.25 0.10 0.21 0.05 -0.18 -0.01 9 6 0.08 0.03 0.11 -0.06 -0.05 0.12 -0.01 0.04 0.00 10 6 -0.11 -0.08 0.06 0.02 0.05 -0.02 0.03 -0.01 -0.07 11 8 0.11 0.06 0.11 -0.09 -0.18 0.12 0.06 0.10 0.01 12 8 -0.12 -0.03 0.06 -0.04 0.09 -0.07 -0.06 0.30 -0.03 13 8 0.24 -0.01 0.10 -0.08 -0.09 0.09 0.04 0.03 0.01 14 8 -0.06 -0.12 -0.03 -0.05 0.03 -0.09 0.15 0.02 -0.06 15 6 -0.08 0.08 -0.13 0.06 0.03 -0.20 -0.01 0.03 0.03 16 6 0.10 0.06 -0.07 -0.03 -0.01 0.08 -0.05 -0.25 0.12 17 1 -0.16 -0.15 -0.20 0.09 0.13 -0.19 -0.03 -0.01 0.02 18 1 -0.08 0.35 -0.12 0.15 0.22 -0.23 -0.03 0.03 0.04 19 1 -0.23 0.09 -0.23 0.05 -0.17 -0.39 -0.03 0.06 0.05 20 1 0.14 0.04 -0.07 0.05 -0.11 0.09 -0.04 -0.33 0.15 21 1 0.26 0.02 -0.09 -0.09 0.06 0.15 -0.33 -0.14 0.22 22 1 0.03 0.23 -0.07 -0.03 -0.02 0.11 0.06 -0.51 0.18 13 14 15 A A A Frequencies -- 299.4827 351.0512 411.4214 Red. masses -- 5.2950 3.7768 4.4868 Frc consts -- 0.2798 0.2742 0.4475 IR Inten -- 11.6971 4.5595 5.0597 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.06 -0.10 0.02 -0.01 0.01 0.11 -0.06 2 6 0.15 0.11 0.23 -0.02 -0.04 -0.03 -0.09 -0.04 -0.15 3 6 0.12 -0.13 -0.05 -0.02 0.10 0.15 0.12 0.07 -0.11 4 6 0.10 -0.13 -0.10 -0.07 -0.02 -0.19 0.16 0.17 0.12 5 1 -0.01 -0.01 0.00 -0.13 0.16 -0.01 -0.01 0.18 -0.06 6 1 0.10 0.22 0.21 -0.07 -0.22 -0.05 -0.08 -0.01 -0.14 7 1 0.10 -0.13 -0.25 -0.17 -0.11 -0.53 0.30 0.29 0.44 8 1 0.10 -0.32 -0.23 0.09 0.34 0.43 0.15 0.02 -0.12 9 6 0.05 -0.03 -0.01 -0.05 -0.02 0.08 -0.05 -0.04 0.06 10 6 0.02 0.06 0.10 0.04 0.01 -0.07 -0.09 -0.05 -0.05 11 8 -0.03 0.21 -0.05 0.03 0.23 0.08 0.02 0.06 0.07 12 8 -0.15 0.07 -0.07 0.13 -0.11 -0.03 -0.04 0.09 0.06 13 8 -0.05 -0.05 -0.11 0.00 -0.09 0.00 0.01 -0.17 -0.06 14 8 -0.13 -0.01 -0.08 0.04 0.03 -0.01 -0.01 0.01 0.07 15 6 -0.03 -0.15 0.10 -0.03 -0.11 0.04 -0.02 -0.24 0.00 16 6 -0.02 0.06 0.04 0.01 0.00 -0.01 -0.03 0.04 0.00 17 1 -0.03 -0.14 0.14 -0.04 -0.14 0.03 -0.04 -0.28 0.02 18 1 -0.07 -0.33 0.12 -0.06 -0.15 0.05 -0.06 -0.31 0.02 19 1 0.01 -0.03 0.25 -0.02 -0.06 0.09 -0.03 -0.14 0.10 20 1 0.08 -0.02 0.04 0.00 0.00 -0.01 -0.06 0.09 -0.01 21 1 0.03 0.10 0.08 -0.01 0.01 -0.01 0.02 -0.01 -0.05 22 1 -0.06 0.16 0.07 0.02 -0.03 -0.02 -0.03 0.05 -0.02 16 17 18 A A A Frequencies -- 438.8163 563.4148 623.3212 Red. masses -- 4.6528 4.8609 7.9232 Frc consts -- 0.5279 0.9091 1.8137 IR Inten -- 2.5821 8.8847 8.5092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.03 0.16 0.05 0.07 0.13 -0.01 2 6 0.10 0.28 -0.01 -0.08 -0.01 0.21 -0.10 -0.07 0.03 3 6 -0.08 0.23 -0.03 -0.08 -0.12 0.02 -0.06 -0.06 0.05 4 6 -0.09 0.06 -0.01 -0.06 0.21 0.03 -0.10 0.14 -0.01 5 1 -0.07 0.03 -0.07 0.14 0.14 0.15 -0.27 0.02 -0.25 6 1 0.08 0.47 0.00 0.16 0.20 0.23 -0.11 -0.24 0.02 7 1 -0.18 0.00 0.04 0.04 0.28 -0.07 -0.10 0.13 -0.17 8 1 -0.22 0.31 -0.07 -0.01 -0.43 -0.20 -0.03 -0.26 -0.10 9 6 0.02 -0.01 0.02 -0.17 0.11 -0.03 0.64 -0.02 0.18 10 6 0.00 -0.03 0.12 0.06 0.12 0.05 -0.05 0.02 -0.05 11 8 -0.03 -0.01 0.01 0.04 -0.13 0.03 -0.20 -0.03 0.01 12 8 -0.10 0.01 0.04 0.08 -0.14 -0.04 0.03 -0.04 0.02 13 8 -0.02 -0.04 -0.03 0.08 -0.03 -0.12 -0.12 0.01 -0.12 14 8 0.11 -0.15 -0.06 0.06 0.08 -0.12 0.03 0.03 -0.02 15 6 -0.01 -0.07 0.00 -0.01 -0.12 -0.02 0.00 -0.05 -0.02 16 6 0.13 -0.24 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 17 1 -0.01 -0.07 0.01 -0.03 -0.20 0.02 0.01 -0.03 0.05 18 1 -0.01 -0.10 0.00 -0.03 -0.23 0.00 -0.02 -0.18 -0.01 19 1 0.00 -0.04 0.03 -0.04 0.06 0.13 0.02 0.04 0.09 20 1 0.14 -0.30 0.02 0.04 -0.11 0.02 0.00 -0.02 0.01 21 1 0.01 -0.17 0.07 -0.14 0.08 0.10 -0.05 0.02 0.03 22 1 0.15 -0.30 0.03 0.06 -0.13 0.01 0.02 -0.05 0.00 19 20 21 A A A Frequencies -- 640.7595 671.8275 722.7922 Red. masses -- 4.5903 3.7687 4.1093 Frc consts -- 1.1104 1.0022 1.2649 IR Inten -- 3.6041 29.6572 26.5703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.22 0.05 0.05 0.02 -0.07 -0.06 0.18 2 6 0.17 0.02 -0.05 0.00 -0.09 -0.14 -0.16 0.01 -0.07 3 6 0.00 0.02 0.06 -0.05 -0.01 -0.01 0.12 0.09 -0.11 4 6 -0.01 -0.05 -0.05 -0.07 0.06 -0.03 0.14 -0.18 0.00 5 1 -0.03 0.07 0.23 0.39 0.02 0.24 -0.17 -0.02 0.11 6 1 0.26 -0.01 -0.05 -0.43 -0.40 -0.19 -0.50 -0.17 -0.10 7 1 -0.09 -0.11 -0.52 -0.05 0.07 0.03 0.13 -0.17 0.03 8 1 -0.05 0.12 0.09 0.01 0.21 0.22 0.19 0.33 0.16 9 6 -0.02 0.17 0.02 0.01 0.04 0.02 0.03 0.06 0.03 10 6 -0.05 -0.15 -0.15 0.28 0.06 0.25 -0.06 0.12 0.11 11 8 -0.03 -0.16 0.05 0.00 -0.02 0.03 -0.02 -0.06 0.04 12 8 0.01 0.12 0.01 -0.06 0.05 -0.11 -0.05 -0.11 0.06 13 8 0.06 0.05 -0.20 0.01 0.00 -0.04 0.03 0.05 -0.11 14 8 -0.05 -0.06 0.12 -0.10 -0.09 0.02 0.07 0.08 -0.12 15 6 0.00 -0.04 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.00 16 6 -0.02 0.03 0.01 -0.01 0.01 0.01 0.02 -0.02 -0.01 17 1 -0.03 -0.13 0.06 -0.01 -0.04 0.01 -0.01 -0.02 0.04 18 1 -0.03 -0.26 0.00 -0.01 -0.07 0.00 -0.01 -0.10 0.00 19 1 -0.03 0.22 0.22 -0.01 0.03 0.04 -0.02 0.17 0.13 20 1 -0.04 0.12 -0.02 0.00 0.06 -0.02 0.03 -0.13 0.02 21 1 0.15 -0.08 -0.11 0.15 -0.07 -0.07 -0.22 0.13 0.14 22 1 -0.06 0.14 -0.01 -0.06 0.13 0.00 0.08 -0.18 0.01 22 23 24 A A A Frequencies -- 814.4756 868.1111 899.2569 Red. masses -- 1.5043 1.3612 1.7218 Frc consts -- 0.5879 0.6044 0.8203 IR Inten -- 22.7572 67.7525 4.6667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.02 -0.01 0.00 -0.04 -0.11 0.04 0.03 2 6 -0.06 -0.08 -0.03 0.01 -0.02 0.04 0.08 0.01 0.00 3 6 -0.01 0.01 -0.03 -0.02 -0.04 -0.02 -0.02 -0.09 -0.06 4 6 0.06 0.00 0.07 -0.04 -0.06 -0.11 0.02 0.05 0.03 5 1 -0.43 0.01 -0.21 0.06 0.07 0.02 0.46 -0.10 0.37 6 1 0.46 0.64 0.07 0.19 0.25 0.07 0.04 0.10 0.00 7 1 0.00 -0.05 -0.23 0.21 0.17 0.75 0.15 0.16 -0.24 8 1 0.03 0.15 0.13 0.13 0.23 0.35 0.15 0.37 0.47 9 6 0.03 -0.01 0.00 0.01 0.01 0.04 0.07 0.00 -0.04 10 6 0.10 0.00 0.05 0.00 -0.01 -0.02 -0.04 -0.01 0.00 11 8 -0.01 0.00 -0.01 -0.02 0.00 0.05 0.01 0.00 -0.07 12 8 0.02 0.01 -0.05 0.01 0.00 -0.01 -0.03 -0.01 0.04 13 8 -0.01 0.00 0.00 0.01 0.02 -0.05 -0.03 -0.02 0.06 14 8 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 15 6 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 -0.04 0.01 16 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 17 1 0.00 0.00 0.00 -0.01 -0.02 0.02 0.01 0.01 -0.04 18 1 0.00 0.02 0.00 -0.01 -0.06 0.00 0.01 0.10 0.00 19 1 0.00 -0.01 -0.01 -0.01 0.12 0.08 0.02 -0.19 -0.13 20 1 -0.02 0.04 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 21 1 0.04 -0.02 -0.03 0.01 -0.01 -0.01 -0.11 0.08 0.06 22 1 -0.02 0.04 -0.01 -0.01 0.01 0.00 0.02 -0.05 0.01 25 26 27 A A A Frequencies -- 946.4409 958.5535 977.8105 Red. masses -- 1.9850 2.6281 2.4227 Frc consts -- 1.0476 1.4227 1.3648 IR Inten -- 14.3584 41.9195 7.1249 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 -0.07 0.02 0.02 0.11 0.10 0.07 0.17 2 6 0.09 0.01 0.01 -0.09 0.08 0.13 0.04 -0.03 -0.06 3 6 -0.07 -0.12 -0.09 -0.02 -0.01 -0.12 -0.01 0.01 0.05 4 6 -0.01 0.04 0.09 0.02 0.01 0.01 -0.05 -0.02 -0.10 5 1 -0.41 0.08 -0.40 -0.30 0.02 -0.12 -0.55 0.15 -0.26 6 1 -0.15 -0.19 -0.02 -0.33 -0.22 0.07 0.07 -0.06 -0.05 7 1 -0.20 -0.14 -0.23 0.07 0.06 0.06 0.10 0.12 0.32 8 1 0.02 0.40 0.43 0.19 0.22 0.27 -0.06 -0.01 -0.01 9 6 -0.06 0.00 0.02 0.01 0.02 -0.04 0.00 0.09 -0.07 10 6 -0.02 -0.03 0.01 -0.01 0.10 -0.10 0.01 -0.05 0.04 11 8 0.00 0.01 0.06 0.01 -0.01 -0.05 0.02 -0.02 -0.08 12 8 -0.03 -0.01 0.03 0.08 0.03 -0.07 -0.03 -0.01 0.03 13 8 0.02 0.01 -0.03 -0.01 0.00 0.04 -0.02 0.01 0.08 14 8 0.02 0.01 -0.02 -0.07 -0.04 0.08 0.03 0.01 -0.03 15 6 0.00 0.03 -0.01 -0.01 -0.05 0.00 -0.02 -0.12 0.01 16 6 -0.02 0.04 0.00 0.06 -0.14 0.01 -0.03 0.07 0.00 17 1 0.00 -0.01 0.03 0.01 0.03 -0.02 0.02 0.05 -0.06 18 1 0.00 -0.09 -0.01 0.01 0.08 0.00 0.03 0.15 -0.01 19 1 -0.01 0.14 0.10 0.02 -0.18 -0.12 0.04 -0.40 -0.25 20 1 0.00 -0.03 0.01 0.03 0.08 -0.04 -0.01 -0.04 0.02 21 1 -0.12 0.10 0.07 0.41 -0.33 -0.22 -0.19 0.16 0.10 22 1 0.02 -0.04 0.01 -0.07 0.16 -0.01 0.03 -0.08 0.01 28 29 30 A A A Frequencies -- 1067.0239 1068.5814 1078.4729 Red. masses -- 1.2759 1.2656 2.1889 Frc consts -- 0.8559 0.8515 1.5000 IR Inten -- 4.2688 4.3946 14.1634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.11 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.04 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.03 5 1 0.03 0.01 0.02 0.00 0.00 0.00 0.18 -0.11 0.04 6 1 0.02 0.02 0.00 -0.02 0.01 0.00 -0.04 0.08 0.04 7 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.57 -0.54 0.19 8 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.23 -0.09 0.04 9 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 0.16 0.01 10 6 0.00 0.01 0.00 0.01 0.00 0.00 0.02 -0.04 -0.01 11 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 12 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 13 8 0.06 0.02 0.01 0.00 0.00 0.00 -0.01 0.12 0.03 14 8 0.00 0.00 0.00 0.04 0.00 0.04 0.01 -0.01 0.00 15 6 -0.13 -0.01 -0.04 0.01 0.00 0.00 0.01 -0.18 -0.02 16 6 -0.01 -0.01 -0.01 -0.10 -0.02 -0.09 -0.01 0.02 0.01 17 1 0.15 0.66 0.34 -0.01 -0.06 -0.03 0.00 -0.08 -0.11 18 1 0.23 -0.45 -0.18 -0.02 0.04 0.01 -0.01 0.16 0.00 19 1 0.23 -0.24 0.01 -0.02 0.02 0.00 -0.01 -0.24 -0.16 20 1 0.05 -0.03 -0.01 0.59 -0.43 -0.08 -0.02 0.01 0.01 21 1 0.02 0.01 0.01 0.07 0.20 0.21 -0.03 0.02 0.01 22 1 -0.03 0.04 0.03 -0.26 0.42 0.33 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 1096.8717 1104.6443 1121.3304 Red. masses -- 4.6248 1.7519 1.7592 Frc consts -- 3.2783 1.2595 1.3033 IR Inten -- 13.4673 26.7427 63.2812 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.08 0.00 0.00 0.03 -0.01 0.02 0.06 2 6 0.07 -0.07 -0.12 0.03 0.01 -0.06 0.03 0.01 -0.05 3 6 0.00 -0.10 0.10 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.02 -0.07 0.00 -0.03 0.04 0.00 -0.02 0.02 0.00 5 1 0.04 0.05 -0.07 -0.05 -0.04 -0.01 -0.05 0.11 0.03 6 1 0.33 0.07 -0.06 0.08 0.04 -0.05 0.10 0.00 -0.04 7 1 0.28 0.16 -0.17 -0.31 -0.20 0.13 -0.18 -0.12 0.07 8 1 -0.51 0.20 -0.06 0.68 -0.39 0.20 0.41 -0.24 0.12 9 6 -0.01 0.05 0.01 0.00 0.00 -0.01 -0.01 -0.07 -0.01 10 6 -0.07 0.12 0.04 0.00 -0.01 0.01 -0.02 0.03 0.01 11 8 0.00 0.00 0.04 0.00 0.00 -0.01 0.01 0.01 -0.05 12 8 -0.06 -0.03 0.06 -0.01 0.00 0.01 -0.02 -0.01 0.02 13 8 0.00 0.13 0.04 0.00 -0.08 -0.03 -0.02 0.06 0.10 14 8 -0.14 0.21 0.04 -0.08 0.08 0.04 0.04 0.00 -0.03 15 6 0.02 -0.14 -0.06 -0.01 0.08 0.05 0.04 -0.04 -0.14 16 6 0.17 -0.24 -0.08 0.10 -0.06 -0.07 -0.04 -0.01 0.04 17 1 0.00 -0.13 -0.06 0.00 0.08 0.01 -0.02 -0.21 0.11 18 1 -0.03 0.03 -0.01 0.03 0.06 0.02 -0.07 -0.40 -0.05 19 1 -0.03 0.00 0.00 0.02 -0.08 -0.06 -0.02 0.45 0.32 20 1 0.14 -0.06 -0.09 0.05 -0.14 -0.01 0.00 0.11 -0.02 21 1 0.19 -0.14 -0.04 -0.16 0.12 0.10 0.18 -0.13 -0.08 22 1 -0.02 0.14 0.02 0.10 -0.11 0.02 -0.09 0.13 -0.01 34 35 36 A A A Frequencies -- 1124.4286 1149.2773 1162.5039 Red. masses -- 1.7857 1.2367 2.6894 Frc consts -- 1.3302 0.9624 2.1414 IR Inten -- 52.4442 41.3171 67.0963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.02 0.05 0.02 -0.02 0.04 -0.01 2 6 -0.05 0.02 0.05 0.00 -0.03 0.02 -0.01 -0.04 0.06 3 6 0.00 0.02 -0.02 0.01 -0.01 -0.01 0.04 0.00 -0.02 4 6 0.01 -0.01 0.00 0.04 0.00 0.01 0.03 0.00 -0.03 5 1 0.00 -0.09 -0.01 0.05 0.76 0.17 0.04 -0.14 0.00 6 1 -0.11 0.00 0.03 0.09 -0.08 0.03 -0.15 0.04 0.05 7 1 0.16 0.12 -0.05 -0.32 -0.31 0.17 -0.27 -0.26 0.19 8 1 -0.09 0.07 -0.04 -0.27 0.17 -0.07 -0.42 0.30 -0.13 9 6 0.00 0.00 0.00 0.01 -0.09 0.00 0.04 0.19 -0.05 10 6 0.03 -0.03 -0.02 -0.01 0.03 0.00 0.03 -0.12 0.01 11 8 0.00 0.00 -0.01 0.01 0.00 -0.05 0.01 0.00 -0.04 12 8 0.04 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.04 0.07 0.00 0.01 -0.02 -0.04 -0.17 0.09 14 8 -0.07 -0.04 0.08 -0.02 -0.01 0.02 -0.01 0.10 -0.03 15 6 0.02 -0.04 -0.09 0.00 0.01 0.01 0.00 0.11 -0.04 16 6 0.08 0.06 -0.09 0.02 0.00 -0.02 0.02 -0.05 0.00 17 1 -0.01 -0.12 0.08 0.01 0.03 -0.02 -0.06 -0.17 0.18 18 1 -0.04 -0.27 -0.04 0.01 0.06 0.00 -0.05 -0.42 -0.01 19 1 0.00 0.24 0.18 -0.01 -0.01 -0.02 0.08 0.15 0.15 20 1 0.01 -0.29 0.05 0.01 -0.06 0.01 -0.01 0.11 -0.04 21 1 -0.46 0.33 0.22 -0.06 0.04 0.03 0.07 -0.04 -0.02 22 1 0.24 -0.40 0.02 0.05 -0.08 0.01 -0.08 0.18 -0.01 37 38 39 A A A Frequencies -- 1198.3893 1235.8537 1238.0857 Red. masses -- 2.3936 1.3012 1.0873 Frc consts -- 2.0254 1.1709 0.9819 IR Inten -- 350.1025 72.1353 46.0636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.03 0.04 0.00 -0.01 0.01 0.00 0.00 2 6 0.02 -0.03 -0.04 0.02 -0.01 -0.05 0.01 0.00 -0.02 3 6 0.01 -0.02 -0.01 0.02 -0.05 0.07 0.01 -0.02 0.02 4 6 0.03 -0.02 -0.02 -0.01 -0.02 0.01 0.00 -0.01 0.00 5 1 0.00 -0.28 -0.07 0.03 0.20 0.02 0.01 0.04 0.00 6 1 0.67 -0.40 0.01 -0.50 0.54 -0.04 -0.16 0.18 -0.01 7 1 -0.11 -0.13 0.07 0.00 -0.02 -0.04 -0.01 -0.01 -0.01 8 1 -0.06 0.06 0.00 0.01 -0.07 0.04 0.00 -0.02 0.01 9 6 0.01 0.11 -0.02 0.00 0.04 -0.01 0.00 0.01 0.00 10 6 -0.07 0.25 -0.01 -0.04 0.06 -0.03 -0.01 0.03 -0.01 11 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 13 8 -0.01 -0.08 0.02 0.00 -0.02 0.01 0.00 -0.01 0.00 14 8 0.01 -0.13 0.04 0.01 -0.04 0.01 0.00 -0.02 0.00 15 6 0.00 0.04 0.00 -0.01 0.02 -0.01 -0.02 0.01 -0.01 16 6 -0.01 0.05 0.00 0.02 0.04 0.01 -0.04 -0.01 -0.04 17 1 -0.03 -0.09 0.07 -0.03 -0.11 0.11 -0.05 -0.16 0.08 18 1 -0.02 -0.09 0.01 -0.02 0.02 0.01 0.12 0.13 -0.06 19 1 0.05 -0.02 0.01 0.12 -0.07 0.03 0.24 -0.06 0.14 20 1 -0.02 -0.25 0.09 -0.10 -0.36 0.15 -0.12 0.28 -0.08 21 1 -0.01 -0.06 -0.09 -0.16 -0.22 -0.28 0.50 0.23 0.32 22 1 0.08 -0.19 0.08 -0.03 0.10 0.04 0.13 -0.36 0.38 40 41 42 A A A Frequencies -- 1239.0779 1246.1838 1249.1377 Red. masses -- 1.0761 1.1475 1.1768 Frc consts -- 0.9735 1.0500 1.0819 IR Inten -- 35.7105 21.6193 80.3339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.01 -0.03 -0.03 0.01 0.02 0.01 2 6 -0.01 0.01 0.01 -0.02 0.02 0.00 0.01 -0.01 -0.02 3 6 -0.01 0.02 -0.02 -0.03 0.01 -0.01 0.02 -0.03 0.03 4 6 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 0.01 -0.01 5 1 0.00 0.01 0.00 0.02 0.31 0.04 0.00 -0.09 -0.01 6 1 0.12 -0.14 0.01 0.11 -0.11 0.00 -0.17 0.21 -0.01 7 1 0.02 0.02 0.00 0.15 0.09 -0.09 -0.07 -0.06 0.03 8 1 0.02 0.00 -0.01 0.11 -0.09 0.03 -0.05 0.02 0.01 9 6 0.00 -0.01 0.00 0.01 0.04 0.00 0.00 0.00 0.00 10 6 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.03 0.06 -0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 13 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 15 6 -0.06 0.00 -0.01 0.02 0.03 -0.05 0.00 0.00 0.01 16 6 0.01 0.00 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.04 17 1 -0.12 -0.32 0.03 -0.01 -0.17 0.58 0.00 0.03 -0.10 18 1 0.41 0.32 -0.20 -0.46 0.06 0.20 0.06 -0.03 -0.02 19 1 0.53 -0.08 0.38 0.17 -0.25 -0.13 -0.04 0.04 0.01 20 1 0.08 -0.05 0.00 0.13 0.12 -0.07 0.51 0.34 -0.22 21 1 -0.19 -0.06 -0.08 -0.04 0.06 0.07 -0.13 0.16 0.21 22 1 -0.05 0.13 -0.18 0.00 0.01 -0.16 0.04 -0.10 -0.59 43 44 45 A A A Frequencies -- 1254.0787 1333.1100 1334.4816 Red. masses -- 1.5044 1.1725 1.1833 Frc consts -- 1.3940 1.2277 1.2416 IR Inten -- 187.8754 24.7631 87.4796 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.06 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 -0.03 0.04 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 3 6 -0.06 0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.01 4 6 -0.01 -0.08 0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.04 0.57 0.07 0.00 0.03 0.00 0.00 -0.04 0.00 6 1 0.09 -0.08 -0.01 0.00 -0.03 0.00 0.00 -0.02 0.00 7 1 0.25 0.15 -0.15 0.01 0.01 0.00 -0.01 0.00 0.01 8 1 0.19 -0.17 0.05 0.01 0.00 0.00 -0.01 0.01 -0.01 9 6 0.03 0.12 -0.01 0.00 0.02 0.00 -0.01 -0.04 0.00 10 6 0.01 -0.01 0.00 0.02 -0.04 0.00 0.01 -0.03 0.00 11 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 12 8 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 13 8 -0.01 -0.04 0.03 0.00 -0.03 0.00 0.01 0.06 0.00 14 8 0.01 -0.01 0.00 -0.02 0.05 0.00 -0.01 0.03 0.00 15 6 -0.01 0.00 0.04 0.00 -0.04 -0.02 0.00 0.07 0.02 16 6 -0.01 0.00 0.01 -0.04 0.05 0.02 -0.03 0.03 0.01 17 1 -0.02 0.05 -0.45 0.10 0.26 0.11 -0.15 -0.42 -0.18 18 1 0.32 -0.24 -0.14 -0.05 0.30 0.02 0.08 -0.49 -0.03 19 1 -0.15 0.12 0.02 -0.06 0.22 0.19 0.10 -0.36 -0.30 20 1 0.04 0.07 -0.03 0.37 -0.31 0.02 0.23 -0.19 0.01 21 1 0.03 0.03 0.04 0.35 -0.22 -0.25 0.21 -0.14 -0.16 22 1 0.00 -0.01 -0.03 0.18 -0.44 -0.14 0.11 -0.27 -0.08 46 47 48 A A A Frequencies -- 1417.0222 1471.2946 1524.6538 Red. masses -- 6.9846 7.6352 6.3523 Frc consts -- 8.2632 9.7380 8.7001 IR Inten -- 39.3671 28.8383 75.2822 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.38 -0.04 0.06 0.37 -0.06 0.01 -0.21 0.01 2 6 -0.27 0.25 -0.09 0.21 -0.35 0.15 0.04 -0.13 0.06 3 6 0.23 -0.18 0.09 -0.12 0.31 -0.17 0.43 0.06 -0.15 4 6 -0.18 -0.27 0.12 -0.11 -0.30 0.13 -0.44 0.10 0.07 5 1 0.24 -0.18 -0.03 0.11 -0.16 -0.08 -0.07 0.33 0.09 6 1 0.46 -0.01 -0.03 -0.28 0.13 0.13 0.15 0.06 0.08 7 1 -0.04 -0.15 -0.22 0.24 0.06 -0.21 -0.14 0.36 -0.19 8 1 0.00 0.17 0.22 0.32 -0.14 -0.15 0.07 0.37 -0.18 9 6 -0.04 -0.08 0.00 -0.02 -0.06 0.00 0.00 0.05 -0.01 10 6 0.05 -0.11 0.02 -0.04 0.06 -0.01 -0.02 0.05 -0.01 11 8 0.01 0.00 -0.03 0.01 0.00 -0.02 0.00 0.00 0.01 12 8 0.02 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.01 13 8 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.01 14 8 0.01 0.00 -0.01 -0.02 0.02 0.01 -0.01 0.00 0.01 15 6 0.00 0.02 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 16 6 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 17 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 0.01 0.00 0.02 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 20 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 21 1 0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.01 22 1 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1799.5690 1818.3371 2671.8520 Red. masses -- 11.9707 12.0137 1.0907 Frc consts -- 22.8406 23.4032 4.5876 IR Inten -- 229.4051 569.0216 104.4259 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.06 0.02 -0.05 -0.05 0.00 0.00 0.00 2 6 -0.04 0.01 0.03 0.05 -0.03 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 5 1 -0.03 -0.23 -0.01 -0.03 -0.16 0.00 0.00 0.00 0.00 6 1 -0.09 0.11 -0.02 0.15 -0.14 0.05 0.00 0.00 0.01 7 1 0.02 0.02 0.01 0.01 0.02 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 9 6 -0.13 0.11 0.62 -0.09 0.08 0.45 0.00 0.00 0.00 10 6 0.33 0.09 -0.31 -0.46 -0.11 0.44 0.00 0.00 0.00 11 8 0.09 -0.04 -0.41 0.06 -0.03 -0.29 0.00 0.00 0.00 12 8 -0.21 -0.08 0.20 0.29 0.11 -0.28 0.00 0.00 0.00 13 8 0.01 0.01 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 14 8 -0.01 -0.01 0.01 0.02 0.01 -0.02 0.00 0.00 0.00 15 6 0.00 0.01 0.02 0.00 0.01 0.01 0.05 -0.01 0.04 16 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.03 0.03 17 1 -0.02 -0.05 0.01 -0.01 -0.03 0.01 -0.45 0.14 0.06 18 1 -0.03 -0.05 0.01 -0.02 -0.03 0.01 -0.23 0.00 -0.54 19 1 0.01 -0.08 -0.06 0.01 -0.06 -0.03 0.05 0.02 -0.01 20 1 0.00 0.03 -0.01 0.01 -0.05 0.01 -0.08 -0.12 -0.40 21 1 -0.05 0.04 0.03 0.07 -0.06 -0.04 0.02 -0.01 0.04 22 1 -0.01 0.03 -0.02 0.02 -0.04 0.03 -0.44 -0.19 0.00 52 53 54 A A A Frequencies -- 2672.5474 2689.3024 2690.1012 Red. masses -- 1.0908 1.0916 1.0920 Frc consts -- 4.5905 4.6514 4.6558 IR Inten -- 12.2023 51.4153 69.8209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 0.01 -0.04 -0.06 -0.02 0.06 0.00 0.00 -0.01 16 6 0.05 0.03 0.04 0.00 0.00 -0.01 0.02 0.04 -0.07 17 1 0.37 -0.11 -0.05 0.51 -0.18 -0.01 -0.04 0.01 0.00 18 1 0.20 0.00 0.47 -0.19 -0.01 -0.31 0.02 0.00 0.04 19 1 -0.05 -0.03 0.02 0.38 0.46 -0.45 -0.03 -0.04 0.04 20 1 -0.10 -0.15 -0.48 0.01 0.01 0.02 0.13 0.18 0.44 21 1 0.02 0.00 0.03 0.00 -0.05 0.04 -0.04 -0.58 0.48 22 1 -0.52 -0.22 0.00 -0.05 -0.02 0.00 -0.38 -0.15 -0.05 55 56 57 A A A Frequencies -- 2708.3834 2718.7056 2755.8096 Red. masses -- 1.0705 1.0698 1.0225 Frc consts -- 4.6265 4.6589 4.5751 IR Inten -- 119.2602 170.9015 23.7570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.04 0.01 -0.06 0.00 0.00 0.00 2 6 0.01 0.01 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.21 0.05 -0.31 -0.50 -0.12 0.76 0.00 0.00 0.00 6 1 -0.08 -0.06 0.91 -0.03 -0.03 0.38 0.00 0.00 0.02 7 1 0.01 -0.01 0.00 0.05 -0.05 0.00 0.01 -0.01 0.00 8 1 0.07 0.07 -0.08 0.00 0.00 0.00 -0.03 -0.03 0.03 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 17 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.52 -0.15 -0.04 18 1 0.00 0.00 0.01 0.01 0.00 0.01 -0.21 0.02 -0.45 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.37 0.38 20 1 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.04 0.14 21 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.13 -0.11 22 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.13 -0.06 0.00 58 59 60 A A A Frequencies -- 2756.3598 2758.3415 2772.1560 Red. masses -- 1.0229 1.0771 1.0830 Frc consts -- 4.5790 4.8286 4.9036 IR Inten -- 46.3093 105.4950 164.9040 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 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.04 0.04 -0.05 -0.01 -0.02 0.02 4 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.05 -0.06 0.00 5 1 0.01 0.00 -0.01 0.01 0.00 -0.02 -0.04 -0.01 0.06 6 1 0.00 0.00 -0.02 -0.01 -0.01 0.12 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.21 0.25 0.00 -0.62 0.71 0.00 8 1 0.06 0.06 -0.07 -0.48 -0.52 0.60 0.16 0.18 -0.21 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.14 0.04 0.01 -0.04 0.01 0.00 0.02 -0.01 0.00 18 1 0.06 0.00 0.12 0.02 0.00 0.03 -0.01 0.00 -0.02 19 1 0.09 0.10 -0.10 0.02 0.03 -0.03 -0.01 -0.02 0.02 20 1 0.12 0.15 0.49 0.01 0.01 0.05 0.00 -0.01 -0.02 21 1 0.05 0.47 -0.40 0.00 0.04 -0.04 0.00 -0.02 0.01 22 1 -0.46 -0.21 -0.01 -0.05 -0.02 0.00 0.02 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1642.226912027.152873148.38682 X 0.99792 -0.06434 -0.00272 Y 0.06436 0.99791 0.00626 Z 0.00231 -0.00642 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05274 0.04273 0.02751 Rotational constants (GHZ): 1.09896 0.89028 0.57323 1 imaginary frequencies ignored. Zero-point vibrational energy 406970.2 (Joules/Mol) 97.26821 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.73 56.51 62.57 78.88 105.77 (Kelvin) 138.78 187.30 240.88 253.07 344.17 396.01 430.89 505.08 591.94 631.36 810.63 896.82 921.91 966.61 1039.94 1171.85 1249.02 1293.83 1361.72 1379.14 1406.85 1535.21 1537.45 1551.68 1578.15 1589.33 1613.34 1617.80 1653.55 1672.58 1724.21 1778.12 1781.33 1782.75 1792.98 1797.23 1804.34 1918.05 1920.02 2038.78 2116.86 2193.63 2589.18 2616.18 3844.19 3845.19 3869.30 3870.45 3896.75 3911.61 3964.99 3965.78 3968.63 3988.51 Zero-point correction= 0.155007 (Hartree/Particle) Thermal correction to Energy= 0.168345 Thermal correction to Enthalpy= 0.169289 Thermal correction to Gibbs Free Energy= 0.112499 Sum of electronic and zero-point Energies= 0.004225 Sum of electronic and thermal Energies= 0.017564 Sum of electronic and thermal Enthalpies= 0.018508 Sum of electronic and thermal Free Energies= -0.038283 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.638 45.020 119.526 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.728 Vibrational 103.861 39.059 47.497 Vibration 1 0.594 1.983 5.759 Vibration 2 0.594 1.981 5.295 Vibration 3 0.595 1.980 5.093 Vibration 4 0.596 1.976 4.635 Vibration 5 0.599 1.966 4.057 Vibration 6 0.603 1.952 3.525 Vibration 7 0.612 1.923 2.943 Vibration 8 0.624 1.883 2.464 Vibration 9 0.628 1.872 2.372 Vibration 10 0.657 1.780 1.809 Vibration 11 0.677 1.719 1.563 Vibration 12 0.692 1.675 1.420 Vibration 13 0.728 1.573 1.161 Vibration 14 0.775 1.445 0.922 Vibration 15 0.799 1.386 0.830 Vibration 16 0.919 1.110 0.517 Q Log10(Q) Ln(Q) Total Bot 0.179619D-51 -51.745648 -119.148757 Total V=0 0.356745D+20 19.552358 45.020969 Vib (Bot) 0.177808D-65 -65.750048 -151.395081 Vib (Bot) 1 0.665884D+01 0.823398 1.895945 Vib (Bot) 2 0.526813D+01 0.721656 1.661675 Vib (Bot) 3 0.475627D+01 0.677266 1.559464 Vib (Bot) 4 0.376892D+01 0.576217 1.326789 Vib (Bot) 5 0.280420D+01 0.447810 1.031120 Vib (Bot) 6 0.212913D+01 0.328202 0.755713 Vib (Bot) 7 0.156598D+01 0.194786 0.448511 Vib (Bot) 8 0.120470D+01 0.080878 0.186229 Vib (Bot) 9 0.114350D+01 0.058237 0.134095 Vib (Bot) 10 0.819982D+00 -0.086196 -0.198473 Vib (Bot) 11 0.700254D+00 -0.154744 -0.356312 Vib (Bot) 12 0.635202D+00 -0.197088 -0.453812 Vib (Bot) 13 0.525204D+00 -0.279672 -0.643968 Vib (Bot) 14 0.429569D+00 -0.366967 -0.844973 Vib (Bot) 15 0.394320D+00 -0.404152 -0.930593 Vib (Bot) 16 0.274940D+00 -0.560762 -1.291203 Vib (V=0) 0.353149D+06 5.547958 12.774645 Vib (V=0) 1 0.717758D+01 0.855978 1.970963 Vib (V=0) 2 0.579180D+01 0.762814 1.756443 Vib (V=0) 3 0.528248D+01 0.722838 1.664395 Vib (V=0) 4 0.430194D+01 0.633665 1.459067 Vib (V=0) 5 0.334843D+01 0.524841 1.208492 Vib (V=0) 6 0.268705D+01 0.429276 0.988444 Vib (V=0) 7 0.214386D+01 0.331197 0.762610 Vib (V=0) 8 0.180434D+01 0.256318 0.590194 Vib (V=0) 9 0.174804D+01 0.242550 0.558493 Vib (V=0) 10 0.146040D+01 0.164472 0.378711 Vib (V=0) 11 0.136044D+01 0.133679 0.307808 Vib (V=0) 12 0.130838D+01 0.116735 0.268791 Vib (V=0) 13 0.122515D+01 0.088189 0.203062 Vib (V=0) 14 0.115919D+01 0.064154 0.147720 Vib (V=0) 15 0.113678D+01 0.055676 0.128199 Vib (V=0) 16 0.107061D+01 0.029630 0.068225 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.115891D+07 6.064050 13.962992 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004617 -0.000001282 0.000004923 2 6 0.000001455 0.000002589 -0.000001314 3 6 0.000000503 -0.000002147 0.000002099 4 6 0.000002485 -0.000001160 -0.000004715 5 1 0.000000159 0.000000224 0.000000228 6 1 -0.000000171 -0.000000609 0.000001623 7 1 -0.000000647 -0.000001140 -0.000000287 8 1 0.000001512 0.000000166 -0.000000580 9 6 0.000002528 0.000003026 -0.000003607 10 6 -0.000000304 -0.000000811 0.000000846 11 8 -0.000000762 -0.000000573 0.000001020 12 8 0.000000134 0.000000557 0.000000446 13 8 -0.000001117 -0.000000527 -0.000000094 14 8 -0.000002100 0.000000746 -0.000002047 15 6 0.000000180 0.000000205 0.000000298 16 6 0.000001021 0.000000650 0.000000973 17 1 -0.000000165 0.000000094 -0.000000272 18 1 0.000000027 0.000000086 -0.000000025 19 1 -0.000000027 0.000000052 -0.000000016 20 1 0.000000286 0.000000198 0.000000250 21 1 -0.000000670 0.000000512 0.000000120 22 1 0.000000289 -0.000000857 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004923 RMS 0.000001518 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005191 RMS 0.000001320 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 --- -0.31593 0.00029 0.00047 0.00210 0.00416 Eigenvalues --- 0.01132 0.01307 0.01501 0.01808 0.02763 Eigenvalues --- 0.03345 0.04820 0.05188 0.05772 0.06017 Eigenvalues --- 0.06031 0.06043 0.06056 0.06738 0.08879 Eigenvalues --- 0.09079 0.10023 0.10195 0.11219 0.11437 Eigenvalues --- 0.12213 0.13408 0.13721 0.14113 0.14296 Eigenvalues --- 0.14373 0.14876 0.14915 0.16468 0.17943 Eigenvalues --- 0.18534 0.20354 0.21501 0.21830 0.25871 Eigenvalues --- 0.25924 0.26292 0.26301 0.26613 0.26965 Eigenvalues --- 0.27118 0.27690 0.27702 0.28773 0.35894 Eigenvalues --- 0.36340 0.39598 0.40151 0.48720 0.50146 Eigenvalues --- 0.50790 0.57679 0.74814 0.91225 0.91899 Eigenvectors required to have negative eigenvalues: A10 A7 D3 R7 R4 1 -0.42205 -0.41318 0.26926 -0.26735 0.25521 R1 D9 A9 A12 D4 1 0.24410 0.22099 0.21652 0.21354 0.20611 Angle between quadratic step and forces= 86.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036644 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69252 0.00000 0.00000 0.00000 0.00000 2.69252 R2 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R3 2.79868 0.00000 0.00000 -0.00001 -0.00001 2.79867 R4 2.68956 0.00000 0.00000 0.00001 0.00001 2.68957 R5 2.06810 0.00000 0.00000 -0.00001 -0.00001 2.06809 R6 2.80720 0.00000 0.00000 0.00000 0.00000 2.80720 R7 2.61978 0.00000 0.00000 -0.00001 -0.00001 2.61977 R8 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 R9 2.03271 0.00000 0.00000 0.00000 0.00000 2.03271 R10 2.28411 0.00000 0.00000 0.00000 0.00000 2.28411 R11 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R12 2.28187 0.00000 0.00000 0.00000 0.00000 2.28187 R13 2.60782 0.00000 0.00000 0.00000 0.00000 2.60783 R14 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R15 2.74592 0.00000 0.00000 0.00000 0.00000 2.74593 R16 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 R17 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R18 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R19 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R20 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R21 2.06978 0.00000 0.00000 -0.00001 -0.00001 2.06977 A1 2.08833 0.00000 0.00000 -0.00001 -0.00001 2.08832 A2 2.15015 0.00000 0.00000 0.00002 0.00002 2.15017 A3 1.98353 0.00000 0.00000 0.00000 0.00000 1.98353 A4 2.14915 0.00000 0.00000 0.00000 0.00000 2.14916 A5 2.07271 0.00000 0.00000 -0.00001 -0.00001 2.07270 A6 1.99317 0.00000 0.00000 0.00001 0.00001 1.99318 A7 1.80234 0.00000 0.00000 -0.00001 -0.00001 1.80233 A8 2.20103 0.00000 0.00000 -0.00001 -0.00001 2.20102 A9 2.27436 0.00000 0.00000 0.00003 0.00003 2.27438 A10 1.81169 0.00001 0.00000 0.00000 0.00000 1.81169 A11 2.19849 0.00000 0.00000 -0.00002 -0.00002 2.19847 A12 2.26633 0.00000 0.00000 0.00002 0.00002 2.26635 A13 2.29044 0.00000 0.00000 0.00000 0.00000 2.29044 A14 1.86806 0.00000 0.00000 0.00000 0.00000 1.86806 A15 2.12304 0.00000 0.00000 0.00000 0.00000 2.12304 A16 2.25733 0.00000 0.00000 0.00000 0.00000 2.25733 A17 1.89588 0.00000 0.00000 0.00000 0.00000 1.89588 A18 2.12965 0.00000 0.00000 0.00000 0.00000 2.12965 A19 2.03299 0.00000 0.00000 0.00001 0.00001 2.03300 A20 2.03264 0.00000 0.00000 -0.00002 -0.00002 2.03262 A21 1.89072 0.00000 0.00000 -0.00003 -0.00003 1.89070 A22 1.92804 0.00000 0.00000 0.00002 0.00002 1.92806 A23 1.79308 0.00000 0.00000 0.00001 0.00001 1.79309 A24 1.93553 0.00000 0.00000 0.00000 0.00000 1.93553 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A27 1.90009 0.00000 0.00000 0.00006 0.00006 1.90016 A28 1.79112 0.00000 0.00000 -0.00002 -0.00002 1.79110 A29 1.92226 0.00000 0.00000 -0.00004 -0.00004 1.92221 A30 1.95777 0.00000 0.00000 0.00000 0.00000 1.95778 A31 1.93151 0.00000 0.00000 -0.00001 -0.00001 1.93151 A32 1.95567 0.00000 0.00000 0.00000 0.00000 1.95568 D1 -2.35743 0.00000 0.00000 0.00001 0.00001 -2.35742 D2 0.67012 0.00000 0.00000 0.00004 0.00004 0.67016 D3 1.17647 0.00000 0.00000 -0.00001 -0.00001 1.17646 D4 -2.07917 0.00000 0.00000 0.00002 0.00002 -2.07914 D5 0.02654 0.00000 0.00000 -0.00001 -0.00001 0.02653 D6 3.10580 0.00000 0.00000 -0.00004 -0.00004 3.10576 D7 -2.74388 0.00000 0.00000 -0.00003 -0.00003 -2.74391 D8 0.33538 0.00000 0.00000 -0.00006 -0.00006 0.33532 D9 1.02267 0.00000 0.00000 0.00002 0.00002 1.02269 D10 -2.22166 0.00000 0.00000 0.00005 0.00005 -2.22162 D11 -2.53002 0.00000 0.00000 0.00002 0.00002 -2.52999 D12 0.50883 0.00000 0.00000 0.00005 0.00005 0.50888 D13 -0.42165 0.00000 0.00000 0.00008 0.00008 -0.42157 D14 2.74724 0.00000 0.00000 0.00007 0.00007 2.74731 D15 2.34431 0.00000 0.00000 0.00008 0.00008 2.34439 D16 -0.76999 0.00000 0.00000 0.00007 0.00007 -0.76992 D17 0.35346 0.00000 0.00000 0.00000 0.00000 0.35346 D18 -2.66788 0.00000 0.00000 -0.00003 -0.00003 -2.66790 D19 -2.67926 0.00000 0.00000 -0.00002 -0.00002 -2.67928 D20 0.58259 0.00000 0.00000 -0.00005 -0.00005 0.58254 D21 3.11025 0.00000 0.00000 -0.00002 -0.00002 3.11023 D22 -0.08640 0.00000 0.00000 -0.00005 -0.00005 -0.08645 D23 -3.10642 0.00000 0.00000 -0.00001 -0.00001 -3.10644 D24 0.06007 0.00000 0.00000 -0.00003 -0.00003 0.06005 D25 -1.33479 0.00000 0.00000 -0.00034 -0.00034 -1.33513 D26 0.78842 0.00000 0.00000 -0.00034 -0.00034 0.78809 D27 2.87728 0.00000 0.00000 -0.00033 -0.00033 2.87695 D28 1.23115 0.00000 0.00000 -0.00098 -0.00098 1.23017 D29 -2.97461 0.00000 0.00000 -0.00096 -0.00096 -2.97557 D30 -0.88952 0.00000 0.00000 -0.00098 -0.00098 -0.89050 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001568 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-7.457611D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4248 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,9) 1.481 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4233 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0944 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4855 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3863 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0789 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0757 -DE/DX = 0.0 ! ! R10 R(9,11) 1.2087 -DE/DX = 0.0 ! ! R11 R(9,13) 1.3841 -DE/DX = 0.0 ! ! R12 R(10,12) 1.2075 -DE/DX = 0.0 ! ! R13 R(10,14) 1.38 -DE/DX = 0.0 ! ! R14 R(13,15) 1.4521 -DE/DX = 0.0 ! ! R15 R(14,16) 1.4531 -DE/DX = 0.0 ! ! R16 R(15,17) 1.0945 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0957 -DE/DX = 0.0 ! ! R18 R(15,19) 1.0947 -DE/DX = 0.0 ! ! R19 R(16,20) 1.0947 -DE/DX = 0.0 ! ! R20 R(16,21) 1.0946 -DE/DX = 0.0 ! ! R21 R(16,22) 1.0953 -DE/DX = 0.0 ! ! A1 A(4,1,5) 119.6526 -DE/DX = 0.0 ! ! A2 A(4,1,9) 123.1948 -DE/DX = 0.0 ! ! A3 A(5,1,9) 113.648 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.1375 -DE/DX = 0.0 ! ! A5 A(3,2,10) 118.7576 -DE/DX = 0.0 ! ! A6 A(6,2,10) 114.2002 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.2667 -DE/DX = 0.0 ! ! A8 A(2,3,8) 126.11 -DE/DX = 0.0 ! ! A9 A(4,3,8) 130.311 -DE/DX = 0.0 ! ! A10 A(1,4,3) 103.8023 -DE/DX = 0.0 ! ! A11 A(1,4,7) 125.9642 -DE/DX = 0.0 ! ! A12 A(3,4,7) 129.8514 -DE/DX = 0.0 ! ! A13 A(1,9,11) 131.2324 -DE/DX = 0.0 ! ! A14 A(1,9,13) 107.0322 -DE/DX = 0.0 ! ! A15 A(11,9,13) 121.6413 -DE/DX = 0.0 ! ! A16 A(2,10,12) 129.3353 -DE/DX = 0.0 ! ! A17 A(2,10,14) 108.6262 -DE/DX = 0.0 ! ! A18 A(12,10,14) 122.0201 -DE/DX = 0.0 ! ! A19 A(9,13,15) 116.482 -DE/DX = 0.0 ! ! A20 A(10,14,16) 116.4618 -DE/DX = 0.0 ! ! A21 A(13,15,17) 108.3304 -DE/DX = 0.0 ! ! A22 A(13,15,18) 110.4687 -DE/DX = 0.0 ! ! A23 A(13,15,19) 102.7359 -DE/DX = 0.0 ! ! A24 A(17,15,18) 110.8974 -DE/DX = 0.0 ! ! A25 A(17,15,19) 112.0133 -DE/DX = 0.0 ! ! A26 A(18,15,19) 112.0506 -DE/DX = 0.0 ! ! A27 A(14,16,20) 108.8672 -DE/DX = 0.0 ! ! A28 A(14,16,21) 102.6236 -DE/DX = 0.0 ! ! A29 A(14,16,22) 110.1372 -DE/DX = 0.0 ! ! A30 A(20,16,21) 112.1721 -DE/DX = 0.0 ! ! A31 A(20,16,22) 110.6676 -DE/DX = 0.0 ! ! A32 A(21,16,22) 112.0518 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -135.0709 -DE/DX = 0.0 ! ! D2 D(5,1,4,7) 38.3952 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 67.4065 -DE/DX = 0.0 ! ! D4 D(9,1,4,7) -119.1274 -DE/DX = 0.0 ! ! D5 D(4,1,9,11) 1.5207 -DE/DX = 0.0 ! ! D6 D(4,1,9,13) 177.9492 -DE/DX = 0.0 ! ! D7 D(5,1,9,11) -157.2127 -DE/DX = 0.0 ! ! D8 D(5,1,9,13) 19.2158 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 58.5947 -DE/DX = 0.0 ! ! D10 D(6,2,3,8) -127.292 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) -144.9593 -DE/DX = 0.0 ! ! D12 D(10,2,3,8) 29.154 -DE/DX = 0.0 ! ! D13 D(3,2,10,12) -24.1589 -DE/DX = 0.0 ! ! D14 D(3,2,10,14) 157.4053 -DE/DX = 0.0 ! ! D15 D(6,2,10,12) 134.319 -DE/DX = 0.0 ! ! D16 D(6,2,10,14) -44.1169 -DE/DX = 0.0 ! ! D17 D(2,3,4,1) 20.2516 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) -152.8581 -DE/DX = 0.0 ! ! D19 D(8,3,4,1) -153.5104 -DE/DX = 0.0 ! ! D20 D(8,3,4,7) 33.3799 -DE/DX = 0.0 ! ! D21 D(1,9,13,15) 178.2041 -DE/DX = 0.0 ! ! D22 D(11,9,13,15) -4.9503 -DE/DX = 0.0 ! ! D23 D(2,10,14,16) -177.985 -DE/DX = 0.0 ! ! D24 D(12,10,14,16) 3.4418 -DE/DX = 0.0 ! ! D25 D(9,13,15,17) -76.478 -DE/DX = 0.0 ! ! D26 D(9,13,15,18) 45.1734 -DE/DX = 0.0 ! ! D27 D(9,13,15,19) 164.8562 -DE/DX = 0.0 ! ! D28 D(10,14,16,20) 70.5397 -DE/DX = 0.0 ! ! D29 D(10,14,16,21) -170.4326 -DE/DX = 0.0 ! ! D30 D(10,14,16,22) -50.9658 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C8H10O4|LEM215|30-Jan-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.8009145519,0.4664443518,-0.5892341158|C,0. 0665708862,1.4372518427,-0.4434043917|C,-0.8191339033,2.204735588,0.36 41535211|C,-2.0712124636,1.7370555377,-0.0039208563|H,-2.2887678557,0. 1881622541,-1.5308153473|H,0.0270555132,1.4330062011,-1.5370732991|H,- 3.0257850766,2.2324095067,0.0177053977|H,-0.5330743589,2.8960890122,1. 1414152401|C,-1.2977753035,-0.692025952,0.1841685709|C,1.3813339974,1. 036377639,0.1199971131|O,-1.0538376799,-0.8187630592,1.3611899872|O,2. 0236781619,1.5496670653,1.0043130856|O,-1.1987231933,-1.7552073638,-0. 6964698683|O,1.8370883214,-0.0695027135,-0.5682765435|C,-0.6809700783, 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