Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1648. 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 25-Jan-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Die ls Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Maleic_A nhydride_OptFreq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. -0.95702 0.00082 C 0.6744 1.30063 0.00012 C -0.6744 1.30063 -0.00004 H 1.38098 2.13125 0.00032 H -1.38098 2.13125 0.00005 C -1.13666 -0.12378 0.00003 O -2.22346 -0.67053 -0.00044 C 1.13666 -0.12378 -0.00007 O 2.22346 -0.67053 -0.00046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4094 estimate D2E/DX2 ! ! R2 R(1,8) 1.4094 estimate D2E/DX2 ! ! R3 R(2,3) 1.3488 estimate D2E/DX2 ! ! R4 R(2,4) 1.0905 estimate D2E/DX2 ! ! R5 R(2,8) 1.4975 estimate D2E/DX2 ! ! R6 R(3,5) 1.0905 estimate D2E/DX2 ! ! R7 R(3,6) 1.4975 estimate D2E/DX2 ! ! R8 R(6,7) 1.2166 estimate D2E/DX2 ! ! R9 R(8,9) 1.2166 estimate D2E/DX2 ! ! A1 A(6,1,8) 107.5124 estimate D2E/DX2 ! ! A2 A(3,2,4) 130.3866 estimate D2E/DX2 ! ! A3 A(3,2,8) 107.9795 estimate D2E/DX2 ! ! A4 A(4,2,8) 121.6339 estimate D2E/DX2 ! ! A5 A(2,3,5) 130.3866 estimate D2E/DX2 ! ! A6 A(2,3,6) 107.9795 estimate D2E/DX2 ! ! A7 A(5,3,6) 121.6339 estimate D2E/DX2 ! ! A8 A(1,6,3) 108.2642 estimate D2E/DX2 ! ! A9 A(1,6,7) 117.0498 estimate D2E/DX2 ! ! A10 A(3,6,7) 134.686 estimate D2E/DX2 ! ! A11 A(1,8,2) 108.2642 estimate D2E/DX2 ! ! A12 A(1,8,9) 117.0498 estimate D2E/DX2 ! ! A13 A(2,8,9) 134.686 estimate D2E/DX2 ! ! D1 D(8,1,6,3) -0.0557 estimate D2E/DX2 ! ! D2 D(8,1,6,7) 179.9434 estimate D2E/DX2 ! ! D3 D(6,1,8,2) 0.0646 estimate D2E/DX2 ! ! D4 D(6,1,8,9) -179.9529 estimate D2E/DX2 ! ! D5 D(4,2,3,5) -0.0041 estimate D2E/DX2 ! ! D6 D(4,2,3,6) -179.9873 estimate D2E/DX2 ! ! D7 D(8,2,3,5) 179.9982 estimate D2E/DX2 ! ! D8 D(8,2,3,6) 0.015 estimate D2E/DX2 ! ! D9 D(3,2,8,1) -0.0501 estimate D2E/DX2 ! ! D10 D(3,2,8,9) 179.9719 estimate D2E/DX2 ! ! D11 D(4,2,8,1) 179.952 estimate D2E/DX2 ! ! D12 D(4,2,8,9) -0.026 estimate D2E/DX2 ! ! D13 D(2,3,6,1) 0.0247 estimate D2E/DX2 ! ! D14 D(2,3,6,7) -179.9741 estimate D2E/DX2 ! ! D15 D(5,3,6,1) -179.9602 estimate D2E/DX2 ! ! D16 D(5,3,6,7) 0.041 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.957022 0.000820 2 6 0 0.674404 1.300630 0.000122 3 6 0 -0.674404 1.300630 -0.000039 4 1 0 1.380978 2.131247 0.000317 5 1 0 -1.380978 2.131247 0.000047 6 6 0 -1.136660 -0.123779 0.000032 7 8 0 -2.223456 -0.670534 -0.000440 8 6 0 1.136660 -0.123779 -0.000070 9 8 0 2.223456 -0.670534 -0.000459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356229 0.000000 3 C 2.356229 1.348807 0.000000 4 H 3.382973 1.090492 2.216872 0.000000 5 H 3.382973 2.216872 1.090492 2.761957 0.000000 6 C 1.409358 2.304103 1.497538 3.379888 2.268223 7 O 2.241837 3.504722 2.507000 4.565295 2.925704 8 C 1.409358 1.497538 2.304103 2.268223 3.379888 9 O 2.241837 2.507000 3.504722 2.925704 4.565295 6 7 8 9 6 C 0.000000 7 O 1.216580 0.000000 8 C 2.273319 3.404308 0.000000 9 O 3.404308 4.446911 1.216580 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 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 8 0 0.000000 -0.957022 0.000820 2 6 0 0.674404 1.300630 0.000122 3 6 0 -0.674404 1.300630 -0.000039 4 1 0 1.380978 2.131247 0.000317 5 1 0 -1.380978 2.131247 0.000047 6 6 0 -1.136660 -0.123779 0.000032 7 8 0 -2.223456 -0.670534 -0.000440 8 6 0 1.136660 -0.123779 -0.000070 9 8 0 2.223456 -0.670534 -0.000459 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3993260 2.4783503 1.7864780 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0136180669 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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(RAM1) = -0.121824053497 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9949 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56130 -1.46436 -1.39462 -1.28141 -0.99104 Alpha occ. eigenvalues -- -0.85095 -0.84151 -0.69440 -0.65598 -0.65401 Alpha occ. eigenvalues -- -0.61329 -0.57422 -0.56929 -0.56429 -0.47706 Alpha occ. eigenvalues -- -0.45211 -0.44338 -0.44184 Alpha virt. eigenvalues -- -0.05950 0.03454 0.03502 0.04412 0.06283 Alpha virt. eigenvalues -- 0.08129 0.11907 0.12557 0.13333 0.17666 Alpha virt. eigenvalues -- 0.20774 0.21022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.252254 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153089 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153089 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809173 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809173 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687681 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.223930 0.000000 0.000000 8 C 0.000000 3.687681 0.000000 9 O 0.000000 0.000000 6.223930 Mulliken charges: 1 1 O -0.252254 2 C -0.153089 3 C -0.153089 4 H 0.190827 5 H 0.190827 6 C 0.312319 7 O -0.223930 8 C 0.312319 9 O -0.223930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.252254 2 C 0.037738 3 C 0.037738 6 C 0.312319 7 O -0.223930 8 C 0.312319 9 O -0.223930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.5771 Z= 0.0002 Tot= 4.5771 N-N= 1.770136180669D+02 E-N=-3.014633532292D+02 KE=-2.375744729796D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000024 0.000124352 -0.000052115 2 6 -0.000147315 -0.000107989 -0.000035856 3 6 0.000147302 -0.000107996 0.000019042 4 1 -0.000018935 0.000016688 -0.000003821 5 1 0.000018938 0.000016682 -0.000005269 6 6 0.000024513 -0.000036242 0.000008577 7 8 0.000198467 0.000065372 0.000007211 8 6 -0.000024483 -0.000036234 0.000071386 9 8 -0.000198463 0.000065365 -0.000009155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198467 RMS 0.000082624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219276 RMS 0.000078094 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00946 0.00981 0.01239 0.01607 0.01795 Eigenvalues --- 0.02188 0.16000 0.16000 0.22738 0.24750 Eigenvalues --- 0.25000 0.25000 0.31116 0.32457 0.34756 Eigenvalues --- 0.34756 0.41729 0.42977 0.53345 0.96915 Eigenvalues --- 0.96915 RFO step: Lambda=-6.30597692D-07 EMin= 9.46340967D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043687 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66330 -0.00017 0.00000 -0.00039 -0.00039 2.66291 R2 2.66330 -0.00017 0.00000 -0.00039 -0.00039 2.66291 R3 2.54888 -0.00022 0.00000 -0.00040 -0.00040 2.54848 R4 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R5 2.82994 -0.00010 0.00000 -0.00032 -0.00032 2.82962 R6 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R7 2.82994 -0.00010 0.00000 -0.00032 -0.00032 2.82962 R8 2.29900 -0.00021 0.00000 -0.00021 -0.00021 2.29879 R9 2.29900 -0.00021 0.00000 -0.00021 -0.00021 2.29879 A1 1.87645 -0.00005 0.00000 -0.00017 -0.00017 1.87627 A2 2.27567 -0.00002 0.00000 -0.00013 -0.00013 2.27554 A3 1.88460 -0.00001 0.00000 -0.00006 -0.00006 1.88454 A4 2.12291 0.00003 0.00000 0.00019 0.00019 2.12310 A5 2.27567 -0.00002 0.00000 -0.00013 -0.00013 2.27554 A6 1.88460 -0.00001 0.00000 -0.00006 -0.00006 1.88454 A7 2.12291 0.00003 0.00000 0.00019 0.00019 2.12310 A8 1.88957 0.00004 0.00000 0.00015 0.00015 1.88971 A9 2.04290 -0.00005 0.00000 -0.00021 -0.00021 2.04269 A10 2.35071 0.00002 0.00000 0.00007 0.00007 2.35078 A11 1.88957 0.00004 0.00000 0.00015 0.00014 1.88971 A12 2.04290 -0.00005 0.00000 -0.00021 -0.00021 2.04269 A13 2.35071 0.00002 0.00000 0.00007 0.00007 2.35078 D1 -0.00097 0.00002 0.00000 0.00145 0.00145 0.00048 D2 3.14060 0.00001 0.00000 0.00094 0.00094 3.14154 D3 0.00113 -0.00002 0.00000 -0.00193 -0.00193 -0.00080 D4 -3.14077 0.00000 0.00000 0.00003 0.00003 -3.14074 D5 -0.00007 0.00000 0.00000 0.00022 0.00022 0.00015 D6 -3.14137 0.00000 0.00000 -0.00037 -0.00037 3.14144 D7 3.14156 -0.00001 0.00000 -0.00022 -0.00022 3.14134 D8 0.00026 -0.00001 0.00000 -0.00081 -0.00081 -0.00055 D9 -0.00087 0.00002 0.00000 0.00173 0.00173 0.00086 D10 3.14110 0.00000 0.00000 -0.00073 -0.00073 3.14038 D11 3.14075 0.00002 0.00000 0.00134 0.00134 -3.14109 D12 -0.00045 -0.00001 0.00000 -0.00111 -0.00111 -0.00157 D13 0.00043 0.00000 0.00000 -0.00037 -0.00037 0.00006 D14 -3.14114 0.00000 0.00000 0.00027 0.00027 -3.14087 D15 -3.14090 -0.00001 0.00000 -0.00090 -0.00090 3.14139 D16 0.00072 0.00000 0.00000 -0.00026 -0.00026 0.00046 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.001531 0.001800 YES RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-3.153035D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4094 -DE/DX = -0.0002 ! ! R2 R(1,8) 1.4094 -DE/DX = -0.0002 ! ! R3 R(2,3) 1.3488 -DE/DX = -0.0002 ! ! R4 R(2,4) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4975 -DE/DX = -0.0001 ! ! R6 R(3,5) 1.0905 -DE/DX = 0.0 ! ! R7 R(3,6) 1.4975 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.2166 -DE/DX = -0.0002 ! ! R9 R(8,9) 1.2166 -DE/DX = -0.0002 ! ! A1 A(6,1,8) 107.5124 -DE/DX = 0.0 ! ! A2 A(3,2,4) 130.3866 -DE/DX = 0.0 ! ! A3 A(3,2,8) 107.9795 -DE/DX = 0.0 ! ! A4 A(4,2,8) 121.6339 -DE/DX = 0.0 ! ! A5 A(2,3,5) 130.3866 -DE/DX = 0.0 ! ! A6 A(2,3,6) 107.9795 -DE/DX = 0.0 ! ! A7 A(5,3,6) 121.6339 -DE/DX = 0.0 ! ! A8 A(1,6,3) 108.2642 -DE/DX = 0.0 ! ! A9 A(1,6,7) 117.0498 -DE/DX = -0.0001 ! ! A10 A(3,6,7) 134.686 -DE/DX = 0.0 ! ! A11 A(1,8,2) 108.2642 -DE/DX = 0.0 ! ! A12 A(1,8,9) 117.0498 -DE/DX = -0.0001 ! ! A13 A(2,8,9) 134.686 -DE/DX = 0.0 ! ! D1 D(8,1,6,3) -0.0557 -DE/DX = 0.0 ! ! D2 D(8,1,6,7) 179.9434 -DE/DX = 0.0 ! ! D3 D(6,1,8,2) 0.0646 -DE/DX = 0.0 ! ! D4 D(6,1,8,9) -179.9529 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) -0.0041 -DE/DX = 0.0 ! ! D6 D(4,2,3,6) 180.0127 -DE/DX = 0.0 ! ! D7 D(8,2,3,5) 179.9982 -DE/DX = 0.0 ! ! D8 D(8,2,3,6) 0.015 -DE/DX = 0.0 ! ! D9 D(3,2,8,1) -0.0501 -DE/DX = 0.0 ! ! D10 D(3,2,8,9) 179.9719 -DE/DX = 0.0 ! ! D11 D(4,2,8,1) -180.048 -DE/DX = 0.0 ! ! D12 D(4,2,8,9) -0.026 -DE/DX = 0.0 ! ! D13 D(2,3,6,1) 0.0247 -DE/DX = 0.0 ! ! D14 D(2,3,6,7) -179.9741 -DE/DX = 0.0 ! ! D15 D(5,3,6,1) 180.0398 -DE/DX = 0.0 ! ! D16 D(5,3,6,7) 0.041 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.957022 0.000820 2 6 0 0.674404 1.300630 0.000122 3 6 0 -0.674404 1.300630 -0.000039 4 1 0 1.380978 2.131247 0.000317 5 1 0 -1.380978 2.131247 0.000047 6 6 0 -1.136660 -0.123779 0.000032 7 8 0 -2.223456 -0.670534 -0.000440 8 6 0 1.136660 -0.123779 -0.000070 9 8 0 2.223456 -0.670534 -0.000459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356229 0.000000 3 C 2.356229 1.348807 0.000000 4 H 3.382973 1.090492 2.216872 0.000000 5 H 3.382973 2.216872 1.090492 2.761957 0.000000 6 C 1.409358 2.304103 1.497538 3.379888 2.268223 7 O 2.241837 3.504722 2.507000 4.565295 2.925704 8 C 1.409358 1.497538 2.304103 2.268223 3.379888 9 O 2.241837 2.507000 3.504722 2.925704 4.565295 6 7 8 9 6 C 0.000000 7 O 1.216580 0.000000 8 C 2.273319 3.404308 0.000000 9 O 3.404308 4.446911 1.216580 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 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 8 0 0.000000 -0.957022 0.000820 2 6 0 0.674404 1.300630 0.000122 3 6 0 -0.674404 1.300630 -0.000039 4 1 0 1.380978 2.131247 0.000317 5 1 0 -1.380978 2.131247 0.000047 6 6 0 -1.136660 -0.123779 0.000032 7 8 0 -2.223456 -0.670534 -0.000440 8 6 0 1.136660 -0.123779 -0.000070 9 8 0 2.223456 -0.670534 -0.000459 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3993260 2.4783503 1.7864780 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RAM1|ZDO|C4H2O3|MM5713|25-Jan-2016 |0||# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|O,0.00000002,-0.95702193,0.00081951|C,0.67440353,1.30 063013,0.00012197|C,-0.67440351,1.30063015,-0.00003896|H,1.38097835,2. 13124734,0.00031694|H,-1.38097831,2.13124741,0.00004721|C,-1.13665973, -0.1237787,0.00003212|O,-2.22345557,-0.67053354,-0.00044027|C,1.136659 68,-0.12377872,-0.00006986|O,2.22345557,-0.67053352,-0.00045871||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.1218241|RMSD=4.398e-009|RMSF=8.262 e-005|Dipole=0.,1.8007766,0.0000947|PG=C01 [X(C4H2O3)]||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 25 19:15:50 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Maleic_Anhydride_OptFreq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.00000002,-0.95702193,0.00081951 C,0,0.67440353,1.30063013,0.00012197 C,0,-0.67440351,1.30063015,-0.00003896 H,0,1.38097835,2.13124734,0.00031694 H,0,-1.38097831,2.13124741,0.00004721 C,0,-1.13665973,-0.1237787,0.00003212 O,0,-2.22345557,-0.67053354,-0.00044027 C,0,1.13665968,-0.12377872,-0.00006986 O,0,2.22345557,-0.67053352,-0.00045871 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4094 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.4094 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.3488 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0905 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4975 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.4975 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.2166 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.2166 calculate D2E/DX2 analytically ! ! A1 A(6,1,8) 107.5124 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 130.3866 calculate D2E/DX2 analytically ! ! A3 A(3,2,8) 107.9795 calculate D2E/DX2 analytically ! ! A4 A(4,2,8) 121.6339 calculate D2E/DX2 analytically ! ! A5 A(2,3,5) 130.3866 calculate D2E/DX2 analytically ! ! A6 A(2,3,6) 107.9795 calculate D2E/DX2 analytically ! ! A7 A(5,3,6) 121.6339 calculate D2E/DX2 analytically ! ! A8 A(1,6,3) 108.2642 calculate D2E/DX2 analytically ! ! A9 A(1,6,7) 117.0498 calculate D2E/DX2 analytically ! ! A10 A(3,6,7) 134.686 calculate D2E/DX2 analytically ! ! A11 A(1,8,2) 108.2642 calculate D2E/DX2 analytically ! ! A12 A(1,8,9) 117.0498 calculate D2E/DX2 analytically ! ! A13 A(2,8,9) 134.686 calculate D2E/DX2 analytically ! ! D1 D(8,1,6,3) -0.0557 calculate D2E/DX2 analytically ! ! D2 D(8,1,6,7) 179.9434 calculate D2E/DX2 analytically ! ! D3 D(6,1,8,2) 0.0646 calculate D2E/DX2 analytically ! ! D4 D(6,1,8,9) -179.9529 calculate D2E/DX2 analytically ! ! D5 D(4,2,3,5) -0.0041 calculate D2E/DX2 analytically ! ! D6 D(4,2,3,6) -179.9873 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,5) 179.9982 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,6) 0.015 calculate D2E/DX2 analytically ! ! D9 D(3,2,8,1) -0.0501 calculate D2E/DX2 analytically ! ! D10 D(3,2,8,9) 179.9719 calculate D2E/DX2 analytically ! ! D11 D(4,2,8,1) 179.952 calculate D2E/DX2 analytically ! ! D12 D(4,2,8,9) -0.026 calculate D2E/DX2 analytically ! ! D13 D(2,3,6,1) 0.0247 calculate D2E/DX2 analytically ! ! D14 D(2,3,6,7) -179.9741 calculate D2E/DX2 analytically ! ! D15 D(5,3,6,1) -179.9602 calculate D2E/DX2 analytically ! ! D16 D(5,3,6,7) 0.041 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.957022 0.000820 2 6 0 0.674404 1.300630 0.000122 3 6 0 -0.674404 1.300630 -0.000039 4 1 0 1.380978 2.131247 0.000317 5 1 0 -1.380978 2.131247 0.000047 6 6 0 -1.136660 -0.123779 0.000032 7 8 0 -2.223456 -0.670534 -0.000440 8 6 0 1.136660 -0.123779 -0.000070 9 8 0 2.223456 -0.670534 -0.000459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356229 0.000000 3 C 2.356229 1.348807 0.000000 4 H 3.382973 1.090492 2.216872 0.000000 5 H 3.382973 2.216872 1.090492 2.761957 0.000000 6 C 1.409358 2.304103 1.497538 3.379888 2.268223 7 O 2.241837 3.504722 2.507000 4.565295 2.925704 8 C 1.409358 1.497538 2.304103 2.268223 3.379888 9 O 2.241837 2.507000 3.504722 2.925704 4.565295 6 7 8 9 6 C 0.000000 7 O 1.216580 0.000000 8 C 2.273319 3.404308 0.000000 9 O 3.404308 4.446911 1.216580 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 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 8 0 0.000000 -0.957022 0.000820 2 6 0 0.674404 1.300630 0.000122 3 6 0 -0.674404 1.300630 -0.000039 4 1 0 1.380978 2.131247 0.000317 5 1 0 -1.380978 2.131247 0.000047 6 6 0 -1.136660 -0.123779 0.000032 7 8 0 -2.223456 -0.670534 -0.000440 8 6 0 1.136660 -0.123779 -0.000070 9 8 0 2.223456 -0.670534 -0.000459 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3993260 2.4783503 1.7864780 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0136180669 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= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Maleic_Anhydride_OptFreq.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=890485. 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(RAM1) = -0.121824053497 A.U. after 2 cycles NFock= 1 Conv=0.41D-09 -V/T= 0.9949 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=873303. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=4.16D-01 Max=4.35D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=4.01D-02 Max=2.26D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=6.65D-03 Max=6.13D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-03 Max=9.65D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.83D-04 Max=8.33D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.85D-05 Max=9.00D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=2.01D-06 Max=1.04D-05 NDo= 30 LinEq1: Iter= 7 NonCon= 28 RMS=2.67D-07 Max=1.21D-06 NDo= 30 LinEq1: Iter= 8 NonCon= 9 RMS=3.13D-08 Max=1.95D-07 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=4.35D-09 Max=2.40D-08 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.42 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56130 -1.46436 -1.39462 -1.28141 -0.99104 Alpha occ. eigenvalues -- -0.85095 -0.84151 -0.69440 -0.65598 -0.65401 Alpha occ. eigenvalues -- -0.61329 -0.57422 -0.56929 -0.56429 -0.47706 Alpha occ. eigenvalues -- -0.45211 -0.44338 -0.44184 Alpha virt. eigenvalues -- -0.05950 0.03454 0.03502 0.04412 0.06283 Alpha virt. eigenvalues -- 0.08129 0.11907 0.12557 0.13333 0.17666 Alpha virt. eigenvalues -- 0.20774 0.21022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.252254 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153089 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153089 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809173 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809173 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687681 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.223930 0.000000 0.000000 8 C 0.000000 3.687681 0.000000 9 O 0.000000 0.000000 6.223930 Mulliken charges: 1 1 O -0.252254 2 C -0.153089 3 C -0.153089 4 H 0.190827 5 H 0.190827 6 C 0.312319 7 O -0.223930 8 C 0.312319 9 O -0.223930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.252254 2 C 0.037738 3 C 0.037738 6 C 0.312319 7 O -0.223930 8 C 0.312319 9 O -0.223930 APT charges: 1 1 O -0.869067 2 C -0.227413 3 C -0.227413 4 H 0.204163 5 H 0.204163 6 C 1.146939 7 O -0.689153 8 C 1.146939 9 O -0.689153 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.869067 2 C -0.023250 3 C -0.023250 6 C 1.146939 7 O -0.689153 8 C 1.146939 9 O -0.689153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.5771 Z= 0.0002 Tot= 4.5771 N-N= 1.770136180669D+02 E-N=-3.014633532312D+02 KE=-2.375744729828D+01 Exact polarizability: 78.576 0.000 37.651 0.004 0.001 8.028 Approx polarizability: 71.463 0.000 28.180 0.004 0.000 6.097 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 --- -0.0285 -0.0076 -0.0008 8.6036 8.8777 9.0354 Low frequencies --- 156.1680 266.2935 382.7686 Diagonal vibrational polarizability: 11.9123828 7.3191962 5.1595290 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 -- 156.1680 266.2935 382.7686 Red. masses -- 15.8573 3.6749 13.5041 Frc consts -- 0.2279 0.1535 1.1657 IR Inten -- 1.0487 0.0000 23.8273 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.72 0.00 0.00 0.00 0.00 -0.30 0.00 2 6 0.00 0.00 0.04 0.00 0.00 0.27 -0.02 -0.21 0.00 3 6 0.00 0.00 0.04 0.00 0.00 -0.27 0.02 -0.21 0.00 4 1 0.00 0.00 -0.03 0.00 0.00 0.62 0.03 -0.25 0.00 5 1 0.00 0.00 -0.03 0.00 0.00 -0.62 -0.03 -0.25 0.00 6 6 0.00 0.00 0.11 0.00 0.00 -0.14 0.01 -0.19 0.00 7 8 0.00 0.00 -0.47 0.00 0.00 0.14 -0.31 0.47 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.14 -0.01 -0.19 0.00 9 8 0.00 0.00 -0.47 0.00 0.00 -0.14 0.31 0.47 0.00 4 5 6 A A A Frequencies -- 522.2073 598.0241 696.8338 Red. masses -- 6.3630 3.2306 11.6590 Frc consts -- 1.0223 0.6807 3.3356 IR Inten -- 12.1006 3.2908 0.0856 Atom AN X Y Z X Y Z X Y Z 1 8 -0.21 0.00 0.00 0.00 0.00 0.16 0.00 -0.40 0.00 2 6 0.14 -0.16 0.00 0.00 0.00 0.02 -0.03 0.12 0.00 3 6 0.14 0.16 0.00 0.00 0.00 0.02 0.03 0.12 0.00 4 1 0.39 -0.37 0.00 0.00 0.00 0.64 0.28 -0.15 0.00 5 1 0.39 0.37 0.00 0.00 0.00 0.64 -0.28 -0.15 0.00 6 6 -0.15 0.23 0.00 0.00 0.00 -0.28 0.38 -0.02 0.00 7 8 0.09 -0.25 0.00 0.00 0.00 0.07 0.37 0.14 0.00 8 6 -0.15 -0.23 0.00 0.00 0.00 -0.28 -0.38 -0.02 0.00 9 8 0.09 0.25 0.00 0.00 0.00 0.07 -0.37 0.14 0.00 7 8 9 A A A Frequencies -- 703.9783 761.2549 912.9125 Red. masses -- 3.6136 8.2803 1.5789 Frc consts -- 1.0552 2.8272 0.7753 IR Inten -- 0.0000 9.4942 116.2783 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.04 2 6 0.00 0.00 0.10 0.37 0.21 0.00 0.00 0.00 0.12 3 6 0.00 0.00 -0.10 0.37 -0.21 0.00 0.00 0.00 0.12 4 1 0.00 0.00 0.62 0.39 0.20 0.00 0.00 0.00 -0.69 5 1 0.00 0.00 -0.62 0.39 -0.20 0.00 0.00 0.00 -0.69 6 6 0.00 0.00 0.32 -0.09 -0.24 0.00 0.00 0.00 -0.11 7 8 0.00 0.00 -0.08 -0.21 -0.12 0.00 0.00 0.00 0.02 8 6 0.00 0.00 -0.32 -0.09 0.24 0.00 0.00 0.00 -0.11 9 8 0.00 0.00 0.08 -0.21 0.12 0.00 0.00 0.00 0.02 10 11 12 A A A Frequencies -- 976.9041 1051.4717 1085.9013 Red. masses -- 1.6999 2.3658 4.7735 Frc consts -- 0.9558 1.5411 3.3164 IR Inten -- 0.0000 22.8360 0.8488 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.20 0.00 0.00 0.00 -0.19 0.00 2 6 0.00 0.00 -0.17 -0.04 -0.13 0.00 0.01 0.32 0.00 3 6 0.00 0.00 0.17 -0.04 0.13 0.00 -0.01 0.32 0.00 4 1 0.00 0.00 0.68 0.42 -0.52 0.00 0.57 -0.15 0.00 5 1 0.00 0.00 -0.68 0.42 0.52 0.00 -0.57 -0.15 0.00 6 6 0.00 0.00 -0.06 -0.03 -0.07 0.00 -0.06 -0.08 0.00 7 8 0.00 0.00 0.01 -0.08 -0.01 0.00 -0.14 -0.08 0.00 8 6 0.00 0.00 0.06 -0.03 0.07 0.00 0.06 -0.08 0.00 9 8 0.00 0.00 -0.01 -0.08 0.01 0.00 0.14 -0.08 0.00 13 14 15 A A A Frequencies -- 1098.0016 1198.3766 1300.6044 Red. masses -- 1.2331 5.0771 2.4822 Frc consts -- 0.8759 4.2959 2.4739 IR Inten -- 19.0941 274.0745 0.3583 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.11 0.00 0.35 0.00 0.00 0.01 0.00 0.00 2 6 0.01 -0.04 0.00 0.06 0.06 0.00 -0.08 0.23 0.00 3 6 -0.01 -0.04 0.00 0.06 -0.06 0.00 -0.08 -0.23 0.00 4 1 0.52 -0.48 0.00 -0.39 0.43 0.00 0.57 -0.34 0.00 5 1 -0.52 -0.48 0.00 -0.39 -0.43 0.00 0.57 0.34 0.00 6 6 0.02 -0.01 0.00 -0.19 0.22 0.00 -0.03 0.08 0.00 7 8 0.01 0.01 0.00 -0.06 -0.01 0.00 0.04 0.02 0.00 8 6 -0.02 -0.01 0.00 -0.19 -0.22 0.00 -0.03 -0.08 0.00 9 8 -0.01 0.01 0.00 -0.06 0.01 0.00 0.04 -0.02 0.00 16 17 18 A A A Frequencies -- 1383.4086 1771.2883 2112.7750 Red. masses -- 8.1966 8.1943 13.1811 Frc consts -- 9.2424 15.1474 34.6663 IR Inten -- 135.4955 3.7271 711.7040 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.35 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 2 6 -0.02 0.13 0.00 0.57 -0.03 0.00 -0.04 0.04 0.00 3 6 0.02 0.13 0.00 -0.57 -0.03 0.00 -0.04 -0.04 0.00 4 1 -0.29 0.33 0.00 0.20 0.36 0.00 0.01 -0.03 0.00 5 1 0.29 0.33 0.00 -0.20 0.36 0.00 0.01 0.03 0.00 6 6 0.22 -0.42 0.00 0.03 -0.01 0.00 0.50 0.31 0.00 7 8 -0.02 0.03 0.00 0.00 0.01 0.00 -0.35 -0.18 0.00 8 6 -0.22 -0.42 0.00 -0.03 -0.01 0.00 0.50 -0.31 0.00 9 8 0.02 0.03 0.00 0.00 0.01 0.00 -0.35 0.18 0.00 19 20 21 A A A Frequencies -- 2195.0215 3240.4495 3252.7200 Red. masses -- 12.8637 1.0817 1.0971 Frc consts -- 36.5167 6.6923 6.8393 IR Inten -- 50.3242 112.8571 107.7093 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.06 0.00 -0.04 -0.04 0.00 -0.04 -0.05 0.00 3 6 -0.02 0.06 0.00 -0.04 0.04 0.00 0.04 -0.05 0.00 4 1 0.07 0.04 0.00 0.46 0.54 0.00 0.46 0.54 0.00 5 1 -0.07 0.04 0.00 0.46 -0.54 0.00 -0.46 0.54 0.00 6 6 -0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.32 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.32 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 282.02051 728.202631010.22302 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30712 0.11894 0.08574 Rotational constants (GHZ): 6.39933 2.47835 1.78648 Zero-point vibrational energy 153524.9 (Joules/Mol) 36.69334 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.69 383.14 550.72 751.34 860.42 (Kelvin) 1002.59 1012.87 1095.27 1313.48 1405.55 1512.83 1562.37 1579.78 1724.19 1871.28 1990.41 2548.49 3039.81 3158.14 4662.28 4679.93 Zero-point correction= 0.058475 (Hartree/Particle) Thermal correction to Energy= 0.063626 Thermal correction to Enthalpy= 0.064571 Thermal correction to Gibbs Free Energy= 0.029327 Sum of electronic and zero-point Energies= -0.063349 Sum of electronic and thermal Energies= -0.058198 Sum of electronic and thermal Enthalpies= -0.057253 Sum of electronic and thermal Free Energies= -0.092497 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.926 18.001 74.177 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.831 Vibrational 38.149 12.039 7.688 Vibration 1 0.620 1.896 2.596 Vibration 2 0.672 1.735 1.620 Vibration 3 0.752 1.507 1.028 Vibration 4 0.877 1.201 0.605 Vibration 5 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.324034D-13 -13.489409 -31.060513 Total V=0 0.255248D+14 13.406962 30.870671 Vib (Bot) 0.521161D-26 -26.283028 -60.518908 Vib (Bot) 1 0.129605D+01 0.112621 0.259319 Vib (Bot) 2 0.727110D+00 -0.138400 -0.318678 Vib (Bot) 3 0.471446D+00 -0.326568 -0.751950 Vib (Bot) 4 0.308473D+00 -0.510783 -1.176120 Vib (Bot) 5 0.250196D+00 -0.601720 -1.385511 Vib (V=0) 0.410529D+01 0.613343 1.412276 Vib (V=0) 1 0.188915D+01 0.276266 0.636127 Vib (V=0) 2 0.138243D+01 0.140644 0.323845 Vib (V=0) 3 0.118721D+01 0.074529 0.171609 Vib (V=0) 4 0.108750D+01 0.036429 0.083881 Vib (V=0) 5 0.105910D+01 0.024939 0.057424 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163050D+06 5.212322 12.001814 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000024 0.000124352 -0.000052115 2 6 -0.000147315 -0.000107988 -0.000035856 3 6 0.000147302 -0.000107995 0.000019042 4 1 -0.000018935 0.000016688 -0.000003821 5 1 0.000018938 0.000016682 -0.000005269 6 6 0.000024512 -0.000036241 0.000008577 7 8 0.000198468 0.000065371 0.000007211 8 6 -0.000024482 -0.000036233 0.000071386 9 8 -0.000198464 0.000065364 -0.000009155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198468 RMS 0.000082624 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000219275 RMS 0.000078094 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00916 0.01017 0.02072 0.02678 0.04406 Eigenvalues --- 0.05433 0.09035 0.09528 0.12218 0.16707 Eigenvalues --- 0.23828 0.29587 0.32968 0.36217 0.38110 Eigenvalues --- 0.39393 0.42036 0.51499 0.77535 1.19015 Eigenvalues --- 1.20304 Angle between quadratic step and forces= 73.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037856 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66330 -0.00017 0.00000 -0.00023 -0.00023 2.66307 R2 2.66330 -0.00017 0.00000 -0.00023 -0.00023 2.66307 R3 2.54888 -0.00022 0.00000 -0.00021 -0.00021 2.54867 R4 2.06073 0.00000 0.00000 0.00002 0.00002 2.06075 R5 2.82994 -0.00010 0.00000 -0.00019 -0.00019 2.82975 R6 2.06073 0.00000 0.00000 0.00002 0.00002 2.06075 R7 2.82994 -0.00010 0.00000 -0.00019 -0.00019 2.82975 R8 2.29900 -0.00021 0.00000 -0.00014 -0.00014 2.29886 R9 2.29900 -0.00021 0.00000 -0.00014 -0.00014 2.29886 A1 1.87645 -0.00005 0.00000 -0.00004 -0.00004 1.87640 A2 2.27567 -0.00002 0.00000 -0.00025 -0.00025 2.27542 A3 1.88460 -0.00001 0.00000 -0.00002 -0.00002 1.88458 A4 2.12291 0.00003 0.00000 0.00027 0.00027 2.12318 A5 2.27567 -0.00002 0.00000 -0.00025 -0.00025 2.27542 A6 1.88460 -0.00001 0.00000 -0.00002 -0.00002 1.88458 A7 2.12291 0.00003 0.00000 0.00027 0.00027 2.12318 A8 1.88957 0.00004 0.00000 0.00004 0.00004 1.88961 A9 2.04290 -0.00005 0.00000 -0.00017 -0.00017 2.04274 A10 2.35071 0.00002 0.00000 0.00012 0.00012 2.35084 A11 1.88957 0.00004 0.00000 0.00004 0.00004 1.88961 A12 2.04290 -0.00005 0.00000 -0.00017 -0.00017 2.04274 A13 2.35071 0.00002 0.00000 0.00012 0.00012 2.35084 D1 -0.00097 0.00002 0.00000 0.00097 0.00097 0.00000 D2 3.14060 0.00001 0.00000 0.00099 0.00099 -3.14159 D3 0.00113 -0.00002 0.00000 -0.00113 -0.00113 0.00000 D4 -3.14077 0.00000 0.00000 -0.00082 -0.00082 3.14159 D5 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D6 -3.14137 0.00000 0.00000 -0.00022 -0.00022 3.14159 D7 3.14156 -0.00001 0.00000 0.00003 0.00003 3.14159 D8 0.00026 -0.00001 0.00000 -0.00026 -0.00026 0.00000 D9 -0.00087 0.00002 0.00000 0.00087 0.00087 0.00000 D10 3.14110 0.00000 0.00000 0.00049 0.00049 -3.14159 D11 3.14075 0.00002 0.00000 0.00084 0.00084 -3.14159 D12 -0.00045 -0.00001 0.00000 0.00045 0.00045 0.00000 D13 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D14 -3.14114 0.00000 0.00000 -0.00045 -0.00045 3.14159 D15 -3.14090 -0.00001 0.00000 -0.00070 -0.00070 3.14159 D16 0.00072 0.00000 0.00000 -0.00072 -0.00072 0.00000 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.001602 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-1.893420D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4094 -DE/DX = -0.0002 ! ! R2 R(1,8) 1.4094 -DE/DX = -0.0002 ! ! R3 R(2,3) 1.3488 -DE/DX = -0.0002 ! ! R4 R(2,4) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4975 -DE/DX = -0.0001 ! ! R6 R(3,5) 1.0905 -DE/DX = 0.0 ! ! R7 R(3,6) 1.4975 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.2166 -DE/DX = -0.0002 ! ! R9 R(8,9) 1.2166 -DE/DX = -0.0002 ! ! A1 A(6,1,8) 107.5124 -DE/DX = 0.0 ! ! A2 A(3,2,4) 130.3866 -DE/DX = 0.0 ! ! A3 A(3,2,8) 107.9795 -DE/DX = 0.0 ! ! A4 A(4,2,8) 121.6339 -DE/DX = 0.0 ! ! A5 A(2,3,5) 130.3866 -DE/DX = 0.0 ! ! A6 A(2,3,6) 107.9795 -DE/DX = 0.0 ! ! A7 A(5,3,6) 121.6339 -DE/DX = 0.0 ! ! A8 A(1,6,3) 108.2642 -DE/DX = 0.0 ! ! A9 A(1,6,7) 117.0498 -DE/DX = -0.0001 ! ! A10 A(3,6,7) 134.686 -DE/DX = 0.0 ! ! A11 A(1,8,2) 108.2642 -DE/DX = 0.0 ! ! A12 A(1,8,9) 117.0498 -DE/DX = -0.0001 ! ! A13 A(2,8,9) 134.686 -DE/DX = 0.0 ! ! D1 D(8,1,6,3) -0.0557 -DE/DX = 0.0 ! ! D2 D(8,1,6,7) -180.0566 -DE/DX = 0.0 ! ! D3 D(6,1,8,2) 0.0646 -DE/DX = 0.0 ! ! D4 D(6,1,8,9) 180.0471 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) -0.0041 -DE/DX = 0.0 ! ! D6 D(4,2,3,6) 180.0127 -DE/DX = 0.0 ! ! D7 D(8,2,3,5) 179.9982 -DE/DX = 0.0 ! ! D8 D(8,2,3,6) 0.015 -DE/DX = 0.0 ! ! D9 D(3,2,8,1) -0.0501 -DE/DX = 0.0 ! ! D10 D(3,2,8,9) -180.0281 -DE/DX = 0.0 ! ! D11 D(4,2,8,1) -180.048 -DE/DX = 0.0 ! ! D12 D(4,2,8,9) -0.026 -DE/DX = 0.0 ! ! D13 D(2,3,6,1) 0.0247 -DE/DX = 0.0 ! ! D14 D(2,3,6,7) 180.0259 -DE/DX = 0.0 ! ! D15 D(5,3,6,1) 180.0398 -DE/DX = 0.0 ! ! D16 D(5,3,6,7) 0.041 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RAM1|ZDO|C4H2O3|MM5713|25-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Tit le Card Required||0,1|O,0.00000002,-0.95702193,0.00081951|C,0.67440353 ,1.30063013,0.00012197|C,-0.67440351,1.30063015,-0.00003896|H,1.380978 35,2.13124734,0.00031694|H,-1.38097831,2.13124741,0.00004721|C,-1.1366 5973,-0.1237787,0.00003212|O,-2.22345557,-0.67053354,-0.00044027|C,1.1 3665968,-0.12377872,-0.00006986|O,2.22345557,-0.67053352,-0.00045871|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.1218241|RMSD=4.148e-010|RMSF= 8.262e-005|ZeroPoint=0.0584746|Thermal=0.0636264|Dipole=0.,1.8007766,0 .0000947|DipoleDeriv=-1.5536788,0.,0.0000537,0.,-0.7323821,-0.0000362, 0.0000906,0.0002562,-0.3211391,-0.2786635,-0.0096299,0.0000401,0.12627 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0183,0.39590387,-0.26421807,-0.00014269,-0.43566958,0.28035753,0.00006 441,-0.00001217,0.01112337,0.00001811,-0.00000894,0.01826630,0.0000003 3,-0.00000244,0.00000773,-0.00000075,0.00000146,-0.00061205,0.00000016 ,0.00000014,-0.00149201,-0.00000488,0.00001513,0.00436456,0.00000741,- 0.00000166,-0.00080241,0.00027532,-0.00014844,-0.05369870,-0.00036010, 0.00015692,0.02284326||0.00000002,-0.00012435,0.00005211,0.00014732,0. 00010799,0.00003586,-0.00014730,0.00010800,-0.00001904,0.00001893,-0.0 0001669,0.00000382,-0.00001894,-0.00001668,0.00000527,-0.00002451,0.00 003624,-0.00000858,-0.00019847,-0.00006537,-0.00000721,0.00002448,0.00 003623,-0.00007139,0.00019846,-0.00006536,0.00000916|||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 25 19:15:55 2016.