Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 244. 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 24-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Di els-Alder\3\iii_maleicanhydride_am1_opt+freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq am1 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 C -1.13661 -0.12362 -0.00021 C -0.67429 1.30041 0.00007 C 0.67429 1.30042 -0.00016 C 1.13659 -0.12365 -0.00026 O 0.00001 -0.95687 -0.00136 H -1.38122 2.13076 0.00009 H 1.38123 2.13075 -0.00028 O 2.22327 -0.67049 0.00095 O -2.22326 -0.6705 0.00085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4972 estimate D2E/DX2 ! ! R2 R(1,5) 1.4093 estimate D2E/DX2 ! ! R3 R(1,9) 1.2165 estimate D2E/DX2 ! ! R4 R(2,3) 1.3486 estimate D2E/DX2 ! ! R5 R(2,6) 1.0905 estimate D2E/DX2 ! ! R6 R(3,4) 1.4972 estimate D2E/DX2 ! ! R7 R(3,7) 1.0905 estimate D2E/DX2 ! ! R8 R(4,5) 1.4093 estimate D2E/DX2 ! ! R9 R(4,8) 1.2165 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.2588 estimate D2E/DX2 ! ! A2 A(2,1,9) 134.7007 estimate D2E/DX2 ! ! A3 A(5,1,9) 117.0404 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.987 estimate D2E/DX2 ! ! A5 A(1,2,6) 121.6039 estimate D2E/DX2 ! ! A6 A(3,2,6) 130.4091 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.9846 estimate D2E/DX2 ! ! A8 A(2,3,7) 130.4119 estimate D2E/DX2 ! ! A9 A(4,3,7) 121.6035 estimate D2E/DX2 ! ! A10 A(3,4,5) 108.2595 estimate D2E/DX2 ! ! A11 A(3,4,8) 134.6982 estimate D2E/DX2 ! ! A12 A(5,4,8) 117.0423 estimate D2E/DX2 ! ! A13 A(1,5,4) 107.5101 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.0321 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 179.9492 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 179.9333 estimate D2E/DX2 ! ! D4 D(9,1,2,6) -0.0855 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0659 estimate D2E/DX2 ! ! D6 D(9,1,5,4) -179.9064 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.0136 estimate D2E/DX2 ! ! D8 D(1,2,3,7) 179.9854 estimate D2E/DX2 ! ! D9 D(6,2,3,4) -179.9926 estimate D2E/DX2 ! ! D10 D(6,2,3,7) 0.0064 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0549 estimate D2E/DX2 ! ! D12 D(2,3,4,8) -179.9076 estimate D2E/DX2 ! ! D13 D(7,3,4,5) -179.9442 estimate D2E/DX2 ! ! D14 D(7,3,4,8) 0.0933 estimate D2E/DX2 ! ! D15 D(3,4,5,1) -0.074 estimate D2E/DX2 ! ! D16 D(8,4,5,1) 179.8961 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 6 0 -1.136606 -0.123623 -0.000207 2 6 0 -0.674290 1.300406 0.000070 3 6 0 0.674286 1.300424 -0.000159 4 6 0 1.136593 -0.123645 -0.000256 5 8 0 0.000005 -0.956869 -0.001357 6 1 0 -1.381220 2.130756 0.000093 7 1 0 1.381227 2.130750 -0.000283 8 8 0 2.223268 -0.670491 0.000947 9 8 0 -2.223261 -0.670500 0.000848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497196 0.000000 3 C 2.303745 1.348576 0.000000 4 C 2.273199 2.303740 1.497231 0.000000 5 O 1.409321 2.355837 2.355850 1.409289 0.000000 6 H 2.267611 1.090519 2.216880 3.379601 3.382486 7 H 3.379598 2.216895 1.090508 2.267629 3.382479 8 O 3.404089 3.504323 2.506761 1.216513 2.241632 9 O 1.216509 2.506747 3.504329 3.404067 2.241634 6 7 8 9 6 H 0.000000 7 H 2.762447 0.000000 8 O 4.565010 2.925062 0.000000 9 O 2.925076 4.565012 4.446529 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 6 0 1.136606 -0.123623 0.000207 2 6 0 0.674290 1.300406 -0.000070 3 6 0 -0.674286 1.300424 0.000159 4 6 0 -1.136593 -0.123645 0.000256 5 8 0 -0.000005 -0.956869 0.001357 6 1 0 1.381220 2.130756 -0.000093 7 1 0 -1.381227 2.130750 0.000283 8 8 0 -2.223268 -0.670491 -0.000947 9 8 0 2.223261 -0.670500 -0.000848 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4013302 2.4787490 1.7868419 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 177.0238903454 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) = -0.121823899039 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 -- -1.56147 -1.46444 -1.39467 -1.28151 -0.99115 Alpha occ. eigenvalues -- -0.85098 -0.84152 -0.69443 -0.65604 -0.65400 Alpha occ. eigenvalues -- -0.61335 -0.57422 -0.56928 -0.56433 -0.47706 Alpha occ. eigenvalues -- -0.45212 -0.44338 -0.44189 Alpha virt. eigenvalues -- -0.05952 0.03457 0.03504 0.04418 0.06290 Alpha virt. eigenvalues -- 0.08128 0.11907 0.12558 0.13331 0.17667 Alpha virt. eigenvalues -- 0.20775 0.21024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687677 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153071 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153048 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.687690 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.252349 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809185 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 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 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.809183 0.000000 0.000000 8 O 0.000000 6.223905 0.000000 9 O 0.000000 0.000000 6.223891 Mulliken charges: 1 1 C 0.312323 2 C -0.153071 3 C -0.153048 4 C 0.312310 5 O -0.252349 6 H 0.190815 7 H 0.190817 8 O -0.223905 9 O -0.223891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312323 2 C 0.037744 3 C 0.037768 4 C 0.312310 5 O -0.252349 8 O -0.223905 9 O -0.223891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 4.5772 Z= 0.0017 Tot= 4.5772 N-N= 1.770238903454D+02 E-N=-3.014813960226D+02 KE=-2.375833747497D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036157 -0.000222934 0.000030959 2 6 -0.000184631 0.000189548 -0.000038241 3 6 0.000184304 0.000157370 0.000002423 4 6 -0.000022556 -0.000198558 0.000013807 5 8 -0.000010660 -0.000037606 0.000029733 6 1 0.000052452 0.000054106 0.000011639 7 1 -0.000050181 0.000059500 0.000007907 8 8 -0.000018844 -0.000000095 -0.000029740 9 8 0.000013962 -0.000001331 -0.000028486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222934 RMS 0.000094065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224089 RMS 0.000063633 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 --- 0.00950 0.00984 0.01241 0.01611 0.01799 Eigenvalues --- 0.02191 0.16000 0.16000 0.22738 0.24750 Eigenvalues --- 0.25000 0.25000 0.31143 0.32491 0.34753 Eigenvalues --- 0.34754 0.41737 0.42986 0.53390 0.96945 Eigenvalues --- 0.96947 RFO step: Lambda=-7.36387649D-07 EMin= 9.49886753D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064696 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82929 0.00022 0.00000 0.00070 0.00070 2.82999 R2 2.66323 -0.00002 0.00000 -0.00007 -0.00007 2.66316 R3 2.29887 -0.00001 0.00000 -0.00001 -0.00001 2.29886 R4 2.54844 0.00012 0.00000 0.00024 0.00024 2.54868 R5 2.06078 0.00001 0.00000 0.00002 0.00002 2.06080 R6 2.82936 0.00021 0.00000 0.00064 0.00064 2.83000 R7 2.06076 0.00001 0.00000 0.00004 0.00004 2.06080 R8 2.66317 -0.00001 0.00000 -0.00004 -0.00004 2.66313 R9 2.29888 -0.00002 0.00000 -0.00002 -0.00002 2.29886 A1 1.88947 0.00005 0.00000 0.00021 0.00021 1.88969 A2 2.35097 -0.00002 0.00000 -0.00007 -0.00007 2.35090 A3 2.04274 -0.00004 0.00000 -0.00014 -0.00014 2.04260 A4 1.88473 -0.00006 0.00000 -0.00018 -0.00018 1.88455 A5 2.12239 0.00011 0.00000 0.00057 0.00057 2.12296 A6 2.27607 -0.00005 0.00000 -0.00039 -0.00039 2.27568 A7 1.88469 -0.00005 0.00000 -0.00015 -0.00015 1.88454 A8 2.27612 -0.00005 0.00000 -0.00042 -0.00042 2.27570 A9 2.12238 0.00010 0.00000 0.00057 0.00057 2.12295 A10 1.88948 0.00005 0.00000 0.00021 0.00021 1.88969 A11 2.35093 -0.00002 0.00000 -0.00007 -0.00007 2.35086 A12 2.04277 -0.00004 0.00000 -0.00014 -0.00014 2.04263 A13 1.87640 0.00000 0.00000 -0.00009 -0.00009 1.87631 D1 -0.00056 0.00000 0.00000 -0.00011 -0.00011 -0.00067 D2 3.14071 0.00000 0.00000 0.00023 0.00023 3.14094 D3 3.14043 0.00001 0.00000 0.00147 0.00147 -3.14128 D4 -0.00149 0.00002 0.00000 0.00182 0.00182 0.00033 D5 0.00115 -0.00001 0.00000 -0.00034 -0.00034 0.00081 D6 -3.13996 -0.00002 0.00000 -0.00160 -0.00160 -3.14156 D7 -0.00024 0.00001 0.00000 0.00049 0.00049 0.00026 D8 3.14134 0.00000 0.00000 0.00015 0.00015 3.14149 D9 -3.14146 0.00000 0.00000 0.00011 0.00011 -3.14136 D10 0.00011 0.00000 0.00000 -0.00023 -0.00023 -0.00012 D11 0.00096 -0.00001 0.00000 -0.00071 -0.00071 0.00024 D12 -3.13998 -0.00002 0.00000 -0.00193 -0.00193 3.14128 D13 -3.14062 0.00000 0.00000 -0.00041 -0.00041 -3.14103 D14 0.00163 -0.00001 0.00000 -0.00163 -0.00163 0.00000 D15 -0.00129 0.00001 0.00000 0.00063 0.00063 -0.00066 D16 3.13978 0.00002 0.00000 0.00160 0.00160 3.14138 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.002033 0.001800 NO RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-3.681942D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136543 -0.123853 0.000292 2 6 0 -0.674353 1.300604 -0.000005 3 6 0 0.674350 1.300605 0.000087 4 6 0 1.136531 -0.123862 0.000084 5 8 0 0.000000 -0.957128 -0.000340 6 1 0 -1.380953 2.131249 -0.000229 7 1 0 1.380966 2.131234 -0.000141 8 8 0 2.223145 -0.670809 -0.000129 9 8 0 -2.223140 -0.670831 0.000077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497564 0.000000 3 C 2.304000 1.348703 0.000000 4 C 2.273074 2.303997 1.497571 0.000000 5 O 1.409282 2.356290 2.356291 1.409267 0.000000 6 H 2.268308 1.090530 2.216809 3.379830 3.383061 7 H 3.379833 2.216817 1.090527 2.268305 3.383052 8 O 3.403919 3.504563 2.507039 1.216504 2.241507 9 O 1.216503 2.507050 3.504571 3.403904 2.241499 6 7 8 9 6 H 0.000000 7 H 2.761919 0.000000 8 O 4.565200 2.925870 0.000000 9 O 2.925907 4.565211 4.446286 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 6 0 1.136543 -0.123713 -0.000307 2 6 0 0.674345 1.300741 -0.000010 3 6 0 -0.674358 1.300736 -0.000102 4 6 0 -1.136531 -0.123734 -0.000100 5 8 0 0.000004 -0.956994 0.000325 6 1 0 1.380942 2.131390 0.000214 7 1 0 -1.380977 2.131361 0.000126 8 8 0 -2.223143 -0.670687 0.000114 9 8 0 2.223143 -0.670686 -0.000092 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3982566 2.4789946 1.7867292 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 177.0188418581 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_maleicanhydride_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 -0.000022 -0.000002 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) = -0.121824136632 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9949 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 0.000056804 0.000024958 -0.000109645 2 6 -0.000003091 -0.000098760 0.000049590 3 6 0.000001649 -0.000105945 -0.000008556 4 6 -0.000049456 0.000033264 -0.000046071 5 8 -0.000004112 0.000119519 0.000059812 6 1 0.000028558 -0.000007755 0.000002132 7 1 -0.000028853 -0.000005745 0.000005495 8 8 0.000005236 0.000018918 0.000015148 9 8 -0.000006734 0.000021546 0.000032097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119519 RMS 0.000049769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112669 RMS 0.000035097 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.38D-07 DEPred=-3.68D-07 R= 6.45D-01 Trust test= 6.45D-01 RLast= 4.55D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00943 0.01025 0.01250 0.01724 0.01819 Eigenvalues --- 0.02190 0.14060 0.16000 0.22735 0.24831 Eigenvalues --- 0.25000 0.25560 0.31138 0.34535 0.34753 Eigenvalues --- 0.38806 0.42979 0.44480 0.56307 0.96913 Eigenvalues --- 0.96946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.09127602D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73835 0.26165 Iteration 1 RMS(Cart)= 0.00038931 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82999 -0.00011 -0.00018 0.00017 -0.00001 2.82998 R2 2.66316 -0.00005 0.00002 -0.00013 -0.00012 2.66304 R3 2.29886 0.00000 0.00000 -0.00001 -0.00001 2.29885 R4 2.54868 -0.00005 -0.00006 0.00007 0.00001 2.54869 R5 2.06080 -0.00002 -0.00001 -0.00004 -0.00004 2.06076 R6 2.83000 -0.00011 -0.00017 0.00014 -0.00003 2.82997 R7 2.06080 -0.00002 -0.00001 -0.00003 -0.00004 2.06076 R8 2.66313 -0.00005 0.00001 -0.00011 -0.00010 2.66303 R9 2.29886 0.00000 0.00000 -0.00001 -0.00001 2.29885 A1 1.88969 -0.00003 -0.00006 0.00005 -0.00001 1.88967 A2 2.35090 -0.00001 0.00002 -0.00008 -0.00006 2.35084 A3 2.04260 0.00004 0.00004 0.00003 0.00007 2.04267 A4 1.88455 0.00001 0.00005 -0.00007 -0.00002 1.88453 A5 2.12296 0.00001 -0.00015 0.00041 0.00026 2.12322 A6 2.27568 -0.00002 0.00010 -0.00034 -0.00024 2.27544 A7 1.88454 0.00002 0.00004 -0.00005 -0.00001 1.88453 A8 2.27570 -0.00003 0.00011 -0.00036 -0.00026 2.27544 A9 2.12295 0.00001 -0.00015 0.00041 0.00026 2.12321 A10 1.88969 -0.00003 -0.00006 0.00004 -0.00002 1.88968 A11 2.35086 -0.00001 0.00002 -0.00006 -0.00004 2.35082 A12 2.04263 0.00004 0.00004 0.00002 0.00006 2.04269 A13 1.87631 0.00003 0.00002 0.00003 0.00006 1.87637 D1 -0.00067 0.00003 0.00003 0.00148 0.00151 0.00084 D2 3.14094 0.00002 -0.00006 0.00152 0.00146 -3.14079 D3 -3.14128 -0.00002 -0.00039 -0.00084 -0.00122 3.14068 D4 0.00033 -0.00003 -0.00048 -0.00080 -0.00127 -0.00094 D5 0.00081 -0.00003 0.00009 -0.00207 -0.00198 -0.00117 D6 -3.14156 0.00001 0.00042 -0.00022 0.00020 -3.14136 D7 0.00026 -0.00001 -0.00013 -0.00030 -0.00043 -0.00017 D8 3.14149 0.00000 -0.00004 0.00008 0.00004 3.14154 D9 -3.14136 -0.00001 -0.00003 -0.00034 -0.00037 3.14146 D10 -0.00012 0.00000 0.00006 0.00004 0.00010 -0.00002 D11 0.00024 -0.00001 0.00019 -0.00098 -0.00079 -0.00055 D12 3.14128 0.00002 0.00051 0.00020 0.00071 -3.14120 D13 -3.14103 -0.00002 0.00011 -0.00132 -0.00121 3.14094 D14 0.00000 0.00001 0.00043 -0.00014 0.00029 0.00029 D15 -0.00066 0.00002 -0.00016 0.00189 0.00173 0.00106 D16 3.14138 0.00000 -0.00042 0.00095 0.00053 -3.14128 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001441 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-1.621938D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4976 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.4093 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.2165 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3487 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4976 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.0905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4093 -DE/DX = 0.0 ! ! R9 R(4,8) 1.2165 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.271 -DE/DX = 0.0 ! ! A2 A(2,1,9) 134.6966 -DE/DX = 0.0 ! ! A3 A(5,1,9) 117.0324 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9766 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.6368 -DE/DX = 0.0 ! ! A6 A(3,2,6) 130.3866 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.976 -DE/DX = 0.0 ! ! A8 A(2,3,7) 130.3879 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.6361 -DE/DX = 0.0 ! ! A10 A(3,4,5) 108.2715 -DE/DX = 0.0 ! ! A11 A(3,4,8) 134.6945 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.034 -DE/DX = 0.0 ! ! A13 A(1,5,4) 107.5048 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0386 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -180.0376 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 180.0177 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 0.0187 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0467 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -179.9983 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0146 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 179.9942 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 180.0135 -DE/DX = 0.0 ! ! D10 D(6,2,3,7) -0.0069 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.014 -DE/DX = 0.0 ! ! D12 D(2,3,4,8) -180.0182 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) 180.0323 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 0.0001 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) -0.038 -DE/DX = 0.0 ! ! D16 D(8,4,5,1) -180.0123 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136543 -0.123853 0.000292 2 6 0 -0.674353 1.300604 -0.000005 3 6 0 0.674350 1.300605 0.000087 4 6 0 1.136531 -0.123862 0.000084 5 8 0 0.000000 -0.957128 -0.000340 6 1 0 -1.380953 2.131249 -0.000229 7 1 0 1.380966 2.131234 -0.000141 8 8 0 2.223145 -0.670809 -0.000129 9 8 0 -2.223140 -0.670831 0.000077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497564 0.000000 3 C 2.304000 1.348703 0.000000 4 C 2.273074 2.303997 1.497571 0.000000 5 O 1.409282 2.356290 2.356291 1.409267 0.000000 6 H 2.268308 1.090530 2.216809 3.379830 3.383061 7 H 3.379833 2.216817 1.090527 2.268305 3.383052 8 O 3.403919 3.504563 2.507039 1.216504 2.241507 9 O 1.216503 2.507050 3.504571 3.403904 2.241499 6 7 8 9 6 H 0.000000 7 H 2.761919 0.000000 8 O 4.565200 2.925870 0.000000 9 O 2.925907 4.565211 4.446286 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 6 0 1.136543 -0.123713 -0.000307 2 6 0 0.674345 1.300741 -0.000010 3 6 0 -0.674358 1.300736 -0.000102 4 6 0 -1.136531 -0.123734 -0.000100 5 8 0 0.000004 -0.956994 0.000325 6 1 0 1.380942 2.131390 0.000214 7 1 0 -1.380977 2.131361 0.000126 8 8 0 -2.223143 -0.670687 0.000114 9 8 0 2.223143 -0.670686 -0.000092 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3982566 2.4789946 1.7867292 ********************************************************************** 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 -- -1.56139 -1.46442 -1.39464 -1.28146 -0.99100 Alpha occ. eigenvalues -- -0.85097 -0.84153 -0.69440 -0.65602 -0.65401 Alpha occ. eigenvalues -- -0.61330 -0.57424 -0.56927 -0.56432 -0.47706 Alpha occ. eigenvalues -- -0.45212 -0.44337 -0.44186 Alpha virt. eigenvalues -- -0.05948 0.03455 0.03504 0.04415 0.06283 Alpha virt. eigenvalues -- 0.08131 0.11908 0.12557 0.13333 0.17666 Alpha virt. eigenvalues -- 0.20775 0.21026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687721 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153079 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153074 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.687726 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.252226 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809164 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 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 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.809163 0.000000 0.000000 8 O 0.000000 6.223927 0.000000 9 O 0.000000 0.000000 6.223919 Mulliken charges: 1 1 C 0.312279 2 C -0.153079 3 C -0.153074 4 C 0.312274 5 O -0.252226 6 H 0.190836 7 H 0.190837 8 O -0.223927 9 O -0.223919 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312279 2 C 0.037757 3 C 0.037762 4 C 0.312274 5 O -0.252226 8 O -0.223927 9 O -0.223919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 4.5780 Z= -0.0010 Tot= 4.5780 N-N= 1.770188418581D+02 E-N=-3.014726540925D+02 KE=-2.375791088290D+01 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RAM1|ZDO|C4H2O3|KL1111|24-Mar-2015 |0||# opt=noeigen freq am1 geom=connectivity integral=grid=ultrafine|| Title Card Required||0,1|C,-1.1365431356,-0.1238531936,0.0002921741|C, -0.6743526587,1.3006039279,-0.0000052287|C,0.6743501215,1.3006054278,0 .0000870196|C,1.136530576,-0.1238624893,0.0000843801|O,-0.0000000434,- 0.9571275404,-0.0003398312|H,-1.3809532368,2.1312486284,-0.0002291812| H,1.3809657003,2.1312338929,-0.0001409808|O,2.2231451607,-0.6708093891 ,-0.0001289757|O,-2.223140484,-0.6708312646,0.0000766238||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.1218241|RMSD=7.906e-009|RMSF=4.977e-005|D ipole=-0.0000372,1.8011057,0.0003955|PG=C01 [X(C4H2O3)]||@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 24 11:43:59 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 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=1,25=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_maleicanhydride_am1_opt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1365431356,-0.1238531936,0.0002921741 C,0,-0.6743526587,1.3006039279,-0.0000052287 C,0,0.6743501215,1.3006054278,0.0000870196 C,0,1.136530576,-0.1238624893,0.0000843801 O,0,-0.0000000434,-0.9571275404,-0.0003398312 H,0,-1.3809532368,2.1312486284,-0.0002291812 H,0,1.3809657003,2.1312338929,-0.0001409808 O,0,2.2231451607,-0.6708093891,-0.0001289757 O,0,-2.223140484,-0.6708312646,0.0000766238 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4976 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4093 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2165 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3487 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4976 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4093 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.271 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 134.6966 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 117.0324 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.9766 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.6368 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 130.3866 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.976 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 130.3879 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.6361 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 108.2715 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 134.6945 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.034 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 107.5048 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.0386 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 179.9624 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -179.9823 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) 0.0187 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0467 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -179.9983 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0146 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) 179.9942 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) -179.9865 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,7) -0.0069 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.014 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,8) 179.9818 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,5) -179.9677 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) 0.0001 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,1) -0.038 calculate D2E/DX2 analytically ! ! D16 D(8,4,5,1) 179.9877 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136543 -0.123853 0.000292 2 6 0 -0.674353 1.300604 -0.000005 3 6 0 0.674350 1.300605 0.000087 4 6 0 1.136531 -0.123862 0.000084 5 8 0 0.000000 -0.957128 -0.000340 6 1 0 -1.380953 2.131249 -0.000229 7 1 0 1.380966 2.131234 -0.000141 8 8 0 2.223145 -0.670809 -0.000129 9 8 0 -2.223140 -0.670831 0.000077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497564 0.000000 3 C 2.304000 1.348703 0.000000 4 C 2.273074 2.303997 1.497571 0.000000 5 O 1.409282 2.356290 2.356291 1.409267 0.000000 6 H 2.268308 1.090530 2.216809 3.379830 3.383061 7 H 3.379833 2.216817 1.090527 2.268305 3.383052 8 O 3.403919 3.504563 2.507039 1.216504 2.241507 9 O 1.216503 2.507050 3.504571 3.403904 2.241499 6 7 8 9 6 H 0.000000 7 H 2.761919 0.000000 8 O 4.565200 2.925870 0.000000 9 O 2.925907 4.565211 4.446286 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 6 0 1.136543 -0.123713 -0.000307 2 6 0 0.674345 1.300741 -0.000010 3 6 0 -0.674358 1.300736 -0.000102 4 6 0 -1.136531 -0.123734 -0.000100 5 8 0 0.000004 -0.956994 0.000325 6 1 0 1.380942 2.131390 0.000214 7 1 0 -1.380977 2.131361 0.000126 8 8 0 -2.223143 -0.670687 0.000114 9 8 0 2.223143 -0.670686 -0.000092 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3982566 2.4789946 1.7867292 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 177.0188418581 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_maleicanhydride_am1_opt+freq.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) = -0.121824136632 A.U. after 2 cycles NFock= 1 Conv=0.81D-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=4.00D-02 Max=2.25D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=6.66D-03 Max=6.14D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-03 Max=9.64D-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= 27 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=4.38D-09 Max=2.41D-08 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.41 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 -- -1.56139 -1.46442 -1.39464 -1.28146 -0.99100 Alpha occ. eigenvalues -- -0.85097 -0.84153 -0.69440 -0.65602 -0.65401 Alpha occ. eigenvalues -- -0.61330 -0.57424 -0.56927 -0.56432 -0.47706 Alpha occ. eigenvalues -- -0.45212 -0.44337 -0.44186 Alpha virt. eigenvalues -- -0.05948 0.03455 0.03504 0.04415 0.06283 Alpha virt. eigenvalues -- 0.08131 0.11908 0.12557 0.13333 0.17666 Alpha virt. eigenvalues -- 0.20775 0.21026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687721 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153079 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153074 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.687726 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.252226 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809164 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 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 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.809163 0.000000 0.000000 8 O 0.000000 6.223927 0.000000 9 O 0.000000 0.000000 6.223919 Mulliken charges: 1 1 C 0.312279 2 C -0.153079 3 C -0.153074 4 C 0.312274 5 O -0.252226 6 H 0.190836 7 H 0.190837 8 O -0.223927 9 O -0.223919 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312279 2 C 0.037757 3 C 0.037762 4 C 0.312274 5 O -0.252226 8 O -0.223927 9 O -0.223919 APT charges: 1 1 C 1.146889 2 C -0.227382 3 C -0.227361 4 C 1.146882 5 O -0.869080 6 H 0.204176 7 H 0.204176 8 O -0.689148 9 O -0.689145 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.146889 2 C -0.023206 3 C -0.023185 4 C 1.146882 5 O -0.869080 8 O -0.689148 9 O -0.689145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 4.5780 Z= -0.0010 Tot= 4.5780 N-N= 1.770188418581D+02 E-N=-3.014726540951D+02 KE=-2.375791088294D+01 Exact polarizability: 78.555 0.000 37.657 0.001 -0.003 8.027 Approx polarizability: 71.440 0.000 28.185 0.001 -0.004 6.096 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 --- -0.0878 -0.0122 -0.0008 3.3079 5.4989 8.9681 Low frequencies --- 155.6591 265.9578 382.6928 Diagonal vibrational polarizability: 11.9080254 7.3216097 5.1687170 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 -- 155.6590 265.9578 382.6928 Red. masses -- 15.8567 3.6775 13.5037 Frc consts -- 0.2264 0.1533 1.1652 IR Inten -- 1.0505 0.0000 23.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.14 0.01 0.19 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 6 0.00 0.00 0.11 0.00 0.00 -0.14 -0.01 0.19 0.00 5 8 0.00 0.00 0.72 0.00 0.00 0.00 0.00 0.30 0.00 6 1 0.00 0.00 -0.03 0.00 0.00 0.62 -0.03 0.25 0.00 7 1 0.00 0.00 -0.03 0.00 0.00 -0.62 0.03 0.25 0.00 8 8 0.00 0.00 -0.47 0.00 0.00 0.14 0.31 -0.47 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 -- 522.1646 597.9833 696.9302 Red. masses -- 6.3636 3.2339 11.6614 Frc consts -- 1.0223 0.6813 3.3372 IR Inten -- 12.1302 3.3055 0.0829 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.23 0.00 0.00 0.00 0.28 -0.38 -0.02 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 6 0.15 -0.23 0.00 0.00 0.00 0.28 0.38 -0.02 0.00 5 8 0.21 0.00 0.00 0.00 0.00 -0.16 0.00 -0.40 0.00 6 1 -0.39 0.37 0.00 0.00 0.00 -0.64 0.28 -0.15 0.00 7 1 -0.39 -0.37 0.00 0.00 0.00 -0.64 -0.28 -0.15 0.00 8 8 -0.09 0.25 0.00 0.00 0.00 -0.07 0.37 0.14 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 -- 703.8772 761.2439 913.0184 Red. masses -- 3.6153 8.2804 1.5781 Frc consts -- 1.0553 2.8272 0.7751 IR Inten -- 0.0000 9.4960 116.2592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.32 -0.09 0.24 0.00 0.00 0.00 -0.11 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 6 0.00 0.00 -0.32 -0.09 -0.24 0.00 0.00 0.00 -0.11 5 8 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.04 6 1 0.00 0.00 -0.62 0.39 0.20 0.00 0.00 0.00 -0.69 7 1 0.00 0.00 0.62 0.39 -0.20 0.00 0.00 0.00 -0.69 8 8 0.00 0.00 0.08 -0.21 -0.12 0.00 0.00 0.00 0.02 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 -- 977.0137 1051.5885 1085.9226 Red. masses -- 1.6990 2.3632 4.8084 Frc consts -- 0.9556 1.5397 3.3408 IR Inten -- 0.0000 22.5314 0.8609 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.03 0.07 0.00 0.06 -0.08 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 6 0.00 0.00 -0.06 -0.03 -0.07 0.00 -0.06 -0.08 0.00 5 8 0.00 0.00 0.00 0.20 0.00 0.00 0.00 -0.19 0.00 6 1 0.00 0.00 0.68 0.42 -0.52 0.00 0.57 -0.15 0.00 7 1 0.00 0.00 -0.68 0.42 0.52 0.00 -0.57 -0.15 0.00 8 8 0.00 0.00 0.01 -0.08 -0.01 0.00 -0.14 -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 -- 1098.0853 1198.8652 1300.5916 Red. masses -- 1.2306 5.0963 2.4804 Frc consts -- 0.8743 4.3157 2.4721 IR Inten -- 19.0492 274.4558 0.3522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.19 -0.22 0.00 -0.03 -0.08 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 6 0.02 -0.01 0.00 -0.19 0.22 0.00 -0.03 0.08 0.00 5 8 0.00 0.11 0.00 0.36 0.00 0.00 0.01 0.00 0.00 6 1 0.52 -0.47 0.00 -0.39 0.43 0.00 0.57 -0.34 0.00 7 1 -0.52 -0.48 0.00 -0.39 -0.43 0.00 0.57 0.34 0.00 8 8 0.01 0.01 0.00 -0.06 -0.01 0.00 0.04 0.02 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 -- 1383.5869 1771.6732 2113.1766 Red. masses -- 8.2010 8.1930 13.1813 Frc consts -- 9.2498 15.1517 34.6800 IR Inten -- 135.5216 3.7268 711.4850 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.42 0.00 -0.03 -0.01 0.00 0.50 -0.31 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 6 -0.22 0.42 0.00 0.03 -0.01 0.00 0.50 0.31 0.00 5 8 0.00 -0.35 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 6 1 0.29 -0.33 0.00 0.20 0.36 0.00 0.01 -0.03 0.00 7 1 -0.29 -0.33 0.00 -0.20 0.36 0.00 0.01 0.03 0.00 8 8 0.02 -0.03 0.00 0.00 0.01 0.00 -0.35 -0.18 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 -- 2195.4169 3240.1982 3252.4804 Red. masses -- 12.8638 1.0817 1.0972 Frc consts -- 36.5304 6.6912 6.8384 IR Inten -- 50.3384 112.8647 107.7242 Atom AN X Y Z X Y Z X Y Z 1 6 0.54 -0.27 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 6 -0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.07 0.04 0.00 0.46 0.54 0.00 0.46 0.54 0.00 7 1 -0.07 0.04 0.00 0.46 -0.54 0.00 -0.46 0.54 0.00 8 8 0.32 0.16 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 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 8 and mass 15.99491 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 8 and mass 15.99491 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 -- 282.06765 728.013381010.08101 X 1.00000 0.00000 0.00005 Y 0.00000 1.00000 0.00007 Z -0.00005 -0.00007 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30707 0.11897 0.08575 Rotational constants (GHZ): 6.39826 2.47899 1.78673 Zero-point vibrational energy 153529.5 (Joules/Mol) 36.69443 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.96 382.65 550.61 751.28 860.36 (Kelvin) 1002.73 1012.72 1095.26 1313.63 1405.70 1513.00 1562.40 1579.90 1724.90 1871.26 1990.67 2549.04 3040.39 3158.71 4661.92 4679.59 Zero-point correction= 0.058476 (Hartree/Particle) Thermal correction to Energy= 0.063630 Thermal correction to Enthalpy= 0.064574 Thermal correction to Gibbs Free Energy= 0.029326 Sum of electronic and zero-point Energies= -0.063348 Sum of electronic and thermal Energies= -0.058195 Sum of electronic and thermal Enthalpies= -0.057250 Sum of electronic and thermal Free Energies= -0.092498 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.928 18.002 74.185 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.831 Vibrational 38.151 12.040 7.696 Vibration 1 0.620 1.896 2.602 Vibration 2 0.672 1.736 1.622 Vibration 3 0.752 1.507 1.029 Vibration 4 0.877 1.201 0.605 Vibration 5 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.324334D-13 -13.489007 -31.059588 Total V=0 0.255955D+14 13.408163 30.873437 Vib (Bot) 0.521705D-26 -26.282575 -60.517866 Vib (Bot) 1 0.130048D+01 0.114105 0.262737 Vib (Bot) 2 0.728151D+00 -0.137779 -0.317247 Vib (Bot) 3 0.471565D+00 -0.326459 -0.751699 Vib (Bot) 4 0.308511D+00 -0.510730 -1.175999 Vib (Bot) 5 0.250223D+00 -0.601672 -1.385401 Vib (V=0) 0.411714D+01 0.614596 1.415159 Vib (V=0) 1 0.189329D+01 0.277217 0.638316 Vib (V=0) 2 0.138329D+01 0.140914 0.324466 Vib (V=0) 3 0.118729D+01 0.074558 0.171677 Vib (V=0) 4 0.108752D+01 0.036437 0.083899 Vib (V=0) 5 0.105912D+01 0.024944 0.057435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163031D+06 5.212271 12.001697 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056804 0.000024959 -0.000109642 2 6 -0.000003091 -0.000098760 0.000049588 3 6 0.000001650 -0.000105944 -0.000008556 4 6 -0.000049456 0.000033264 -0.000046069 5 8 -0.000004112 0.000119519 0.000059809 6 1 0.000028558 -0.000007755 0.000002131 7 1 -0.000028853 -0.000005745 0.000005495 8 8 0.000005236 0.000018917 0.000015148 9 8 -0.000006734 0.000021545 0.000032097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119519 RMS 0.000049769 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112668 RMS 0.000035097 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 0.02073 0.02678 0.04406 Eigenvalues --- 0.05434 0.09035 0.09528 0.12227 0.16715 Eigenvalues --- 0.23832 0.29590 0.32976 0.36215 0.38104 Eigenvalues --- 0.39417 0.42048 0.51519 0.77568 1.19071 Eigenvalues --- 1.20360 Angle between quadratic step and forces= 57.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020819 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82999 -0.00011 0.00000 -0.00024 -0.00024 2.82975 R2 2.66316 -0.00005 0.00000 -0.00009 -0.00009 2.66307 R3 2.29886 0.00000 0.00000 0.00000 0.00000 2.29886 R4 2.54868 -0.00005 0.00000 -0.00001 -0.00001 2.54867 R5 2.06080 -0.00002 0.00000 -0.00005 -0.00005 2.06075 R6 2.83000 -0.00011 0.00000 -0.00025 -0.00025 2.82975 R7 2.06080 -0.00002 0.00000 -0.00004 -0.00004 2.06075 R8 2.66313 -0.00005 0.00000 -0.00006 -0.00006 2.66307 R9 2.29886 0.00000 0.00000 0.00000 0.00000 2.29886 A1 1.88969 -0.00003 0.00000 -0.00008 -0.00008 1.88961 A2 2.35090 -0.00001 0.00000 -0.00006 -0.00006 2.35084 A3 2.04260 0.00004 0.00000 0.00014 0.00014 2.04274 A4 1.88455 0.00001 0.00000 0.00003 0.00003 1.88458 A5 2.12296 0.00001 0.00000 0.00022 0.00022 2.12318 A6 2.27568 -0.00002 0.00000 -0.00025 -0.00025 2.27542 A7 1.88454 0.00002 0.00000 0.00004 0.00004 1.88458 A8 2.27570 -0.00003 0.00000 -0.00027 -0.00027 2.27542 A9 2.12295 0.00001 0.00000 0.00023 0.00023 2.12318 A10 1.88969 -0.00003 0.00000 -0.00009 -0.00009 1.88961 A11 2.35086 -0.00001 0.00000 -0.00002 -0.00002 2.35084 A12 2.04263 0.00004 0.00000 0.00011 0.00011 2.04274 A13 1.87631 0.00003 0.00000 0.00009 0.00009 1.87640 D1 -0.00067 0.00003 0.00000 0.00067 0.00067 0.00000 D2 3.14094 0.00002 0.00000 0.00066 0.00066 -3.14159 D3 -3.14128 -0.00002 0.00000 -0.00031 -0.00031 -3.14159 D4 0.00033 -0.00003 0.00000 -0.00033 -0.00033 0.00000 D5 0.00081 -0.00003 0.00000 -0.00081 -0.00081 0.00000 D6 -3.14156 0.00001 0.00000 -0.00003 -0.00003 3.14159 D7 0.00026 -0.00001 0.00000 -0.00026 -0.00026 0.00000 D8 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D9 -3.14136 -0.00001 0.00000 -0.00024 -0.00024 3.14159 D10 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D11 0.00024 -0.00001 0.00000 -0.00024 -0.00024 0.00000 D12 3.14128 0.00002 0.00000 0.00032 0.00032 -3.14159 D13 -3.14103 -0.00002 0.00000 -0.00056 -0.00056 3.14159 D14 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 D15 -0.00066 0.00002 0.00000 0.00066 0.00066 0.00000 D16 3.14138 0.00000 0.00000 0.00021 0.00021 -3.14159 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000628 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.061722D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4976 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.4093 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.2165 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3487 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4976 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.0905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4093 -DE/DX = 0.0 ! ! R9 R(4,8) 1.2165 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.271 -DE/DX = 0.0 ! ! A2 A(2,1,9) 134.6966 -DE/DX = 0.0 ! ! A3 A(5,1,9) 117.0324 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9766 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.6368 -DE/DX = 0.0 ! ! A6 A(3,2,6) 130.3866 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.976 -DE/DX = 0.0 ! ! A8 A(2,3,7) 130.3879 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.6361 -DE/DX = 0.0 ! ! A10 A(3,4,5) 108.2715 -DE/DX = 0.0 ! ! A11 A(3,4,8) 134.6945 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.034 -DE/DX = 0.0 ! ! A13 A(1,5,4) 107.5048 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0386 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -180.0376 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -179.9823 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 0.0187 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0467 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) 180.0017 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0146 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 179.9942 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 180.0135 -DE/DX = 0.0 ! ! D10 D(6,2,3,7) -0.0069 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.014 -DE/DX = 0.0 ! ! D12 D(2,3,4,8) -180.0182 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) 180.0323 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 0.0001 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) -0.038 -DE/DX = 0.0 ! ! D16 D(8,4,5,1) -180.0123 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RAM1|ZDO|C4H2O3|KL1111|24-Mar-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Tit le Card Required||0,1|C,-1.1365431356,-0.1238531936,0.0002921741|C,-0. 6743526587,1.3006039279,-0.0000052287|C,0.6743501215,1.3006054278,0.00 00870196|C,1.136530576,-0.1238624893,0.0000843801|O,-0.0000000434,-0.9 571275404,-0.0003398312|H,-1.3809532368,2.1312486284,-0.0002291812|H,1 .3809657003,2.1312338929,-0.0001409808|O,2.2231451607,-0.6708093891,-0 .0001289757|O,-2.223140484,-0.6708312646,0.0000766238||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.1218241|RMSD=8.074e-010|RMSF=4.977e-005|Zero Point=0.0584763|Thermal=0.0636295|Dipole=-0.0000372,1.8011057,0.000395 5|DipoleDeriv=2.0273846,0.0331023,-0.0004516,0.1717609,0.9561054,-0.00 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 24 11:44:02 2015.