Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8712. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\maleic2.chk Default route: MaxDisk=10GB --------------------------------------- # opt=calcfc freq am1 geom=connectivity --------------------------------------- 1/10=4,14=-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=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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=1,135=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 C 0.93192 1.32792 0.30284 C 2.3115 1.32792 0.30284 C 2.72624 2.71529 0.30284 C 1.57217 3.47138 0.30275 O 0.45267 2.6386 0.30262 H 2.97602 0.46922 0.30294 H 3.75282 3.06878 0.30283 O 1.26986 4.86906 0.30268 O -0.08741 0.32498 0.30282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3796 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3955 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.43 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.448 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0858 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3797 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0857 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3953 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.43 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 110.0851 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 135.4644 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 114.4505 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 106.6433 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 127.7352 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 125.6215 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 106.588 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 125.6441 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 127.768 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 110.1235 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 135.4359 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 114.4407 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 106.5602 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0097 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -179.9973 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 179.9992 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) -0.0078 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.0117 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) 179.9964 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -0.0039 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) -179.9997 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) -179.997 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,7) 0.0071 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.0034 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,8) -179.9989 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,5) 179.9924 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) -0.0031 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,1) 0.0092 calculate D2E/DX2 analytically ! ! D16 D(8,4,5,1) -179.9942 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 0.931920 1.327918 0.302837 2 6 0 2.311502 1.327918 0.302837 3 6 0 2.726236 2.715285 0.302837 4 6 0 1.572170 3.471384 0.302748 5 8 0 0.452668 2.638595 0.302615 6 1 0 2.976020 0.469222 0.302942 7 1 0 3.752823 3.068783 0.302833 8 8 0 1.269863 4.869065 0.302682 9 8 0 -0.087405 0.324985 0.302823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379582 0.000000 3 C 2.268118 1.448030 0.000000 4 C 2.237044 2.267390 1.379693 0.000000 5 O 1.395549 2.274453 2.274861 1.395286 0.000000 6 H 2.217139 1.085791 2.259910 3.314177 3.327685 7 H 3.314831 2.260092 1.085745 2.217507 3.328075 8 O 3.557235 3.691169 2.599959 1.430000 2.375458 9 O 1.430000 2.600122 3.691899 3.557249 2.375810 6 7 8 9 6 H 0.000000 7 H 2.713142 0.000000 8 O 4.719066 3.066937 0.000000 9 O 3.066819 4.719723 4.742451 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 1.118642 -0.051183 0.000071 2 6 0 0.723682 1.270654 0.000071 3 6 0 -0.724348 1.270840 0.000071 4 6 0 -1.118402 -0.051384 -0.000018 5 8 0 0.000030 -0.885608 -0.000151 6 1 0 1.356191 2.153193 0.000176 7 1 0 -1.356951 2.153254 0.000067 8 8 0 -2.371033 -0.741179 -0.000084 9 8 0 2.371418 -0.740713 0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4721137 2.2343529 1.6609477 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 173.9760928504 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) = 0.296320474589E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 1.0013 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 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= 27 RMS=2.47D-02 Max=1.54D-01 NDo= 27 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 27 RMS=5.95D-03 Max=4.88D-02 NDo= 30 LinEq1: Iter= 2 NonCon= 27 RMS=1.45D-03 Max=8.58D-03 NDo= 30 LinEq1: Iter= 3 NonCon= 27 RMS=3.08D-04 Max=1.80D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 27 RMS=8.22D-05 Max=5.00D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 27 RMS=1.43D-05 Max=6.48D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 27 RMS=2.14D-06 Max=1.19D-05 NDo= 30 LinEq1: Iter= 7 NonCon= 25 RMS=3.71D-07 Max=2.45D-06 NDo= 30 LinEq1: Iter= 8 NonCon= 17 RMS=5.48D-08 Max=2.87D-07 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=8.83D-09 Max=6.01D-08 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58765 -1.31280 -1.29514 -1.26713 -1.05500 Alpha occ. eigenvalues -- -0.86074 -0.84563 -0.69851 -0.64819 -0.62646 Alpha occ. eigenvalues -- -0.58343 -0.58274 -0.56866 -0.49189 -0.47284 Alpha occ. eigenvalues -- -0.44725 -0.44247 -0.40868 Alpha virt. eigenvalues -- -0.11982 0.00121 0.00833 0.02747 0.05589 Alpha virt. eigenvalues -- 0.07528 0.07791 0.11201 0.11549 0.15223 Alpha virt. eigenvalues -- 0.16475 0.17718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.739096 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123219 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122796 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.739292 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.151921 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.800059 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 0.799957 0.000000 0.000000 8 O 0.000000 6.261879 0.000000 9 O 0.000000 0.000000 6.261780 Mulliken charges: 1 1 C 0.260904 2 C -0.123219 3 C -0.122796 4 C 0.260708 5 O -0.151921 6 H 0.199941 7 H 0.200043 8 O -0.261879 9 O -0.261780 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.260904 2 C 0.076722 3 C 0.077247 4 C 0.260708 5 O -0.151921 8 O -0.261879 9 O -0.261780 APT charges: 1 1 C 0.260904 2 C -0.123219 3 C -0.122796 4 C 0.260708 5 O -0.151921 6 H 0.199941 7 H 0.200043 8 O -0.261879 9 O -0.261780 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.260904 2 C 0.076722 3 C 0.077247 4 C 0.260708 5 O -0.151921 8 O -0.261879 9 O -0.261780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 5.4051 Z= 0.0004 Tot= 5.4051 N-N= 1.739760928504D+02 E-N=-2.962358142161D+02 KE=-2.326666921406D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.762 -0.003 35.035 0.002 0.002 6.388 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.254612302 -0.171587547 -0.000023802 2 6 0.111036646 0.064454278 0.000019091 3 6 0.057056001 -0.114842112 0.000002295 4 6 -0.118608464 0.283309779 -0.000024084 5 8 -0.027488009 0.008081630 0.000010176 6 1 0.001729741 -0.003847801 -0.000003049 7 1 0.003553663 0.002277799 0.000001447 8 8 0.050819642 -0.244287522 0.000012278 9 8 0.176513082 0.176441495 0.000005646 ------------------------------------------------------------------- Cartesian Forces: Max 0.283309779 RMS 0.113355180 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.249568787 RMS 0.062262775 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 -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00968 0.01034 0.02087 0.02591 0.03973 Eigenvalues --- 0.04977 0.09084 0.09684 0.10578 0.13067 Eigenvalues --- 0.17894 0.20162 0.26895 0.31632 0.37499 Eigenvalues --- 0.37907 0.40761 0.44490 0.51190 0.55353 Eigenvalues --- 0.81237 RFO step: Lambda=-2.82914814D-01 EMin= 9.67942389D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.04299335 RMS(Int)= 0.00056626 Iteration 2 RMS(Cart)= 0.00057539 RMS(Int)= 0.00002804 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00002804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60703 0.09297 0.00000 0.04968 0.04966 2.65669 R2 2.63721 0.00538 0.00000 0.00871 0.00875 2.64595 R3 2.70231 -0.24957 0.00000 -0.20239 -0.20239 2.49992 R4 2.73638 -0.06867 0.00000 -0.05098 -0.05103 2.68535 R5 2.05185 0.00410 0.00000 0.00214 0.00214 2.05399 R6 2.60724 0.09291 0.00000 0.04965 0.04963 2.65688 R7 2.05176 0.00410 0.00000 0.00214 0.00214 2.05391 R8 2.63671 0.00547 0.00000 0.00880 0.00883 2.64554 R9 2.70231 -0.24951 0.00000 -0.20232 -0.20232 2.49999 A1 1.92135 0.01030 0.00000 -0.00562 -0.00561 1.91574 A2 2.36430 -0.00248 0.00000 0.00217 0.00216 2.36646 A3 1.99754 -0.00781 0.00000 0.00345 0.00344 2.00098 A4 1.86128 -0.00110 0.00000 0.00661 0.00654 1.86782 A5 2.22940 -0.00046 0.00000 -0.00992 -0.00988 2.21952 A6 2.19251 0.00156 0.00000 0.00331 0.00334 2.19585 A7 1.86031 -0.00086 0.00000 0.00678 0.00672 1.86703 A8 2.19290 0.00145 0.00000 0.00323 0.00326 2.19617 A9 2.22997 -0.00059 0.00000 -0.01001 -0.00998 2.21999 A10 1.92202 0.01013 0.00000 -0.00576 -0.00575 1.91627 A11 2.36380 -0.00240 0.00000 0.00224 0.00223 2.36603 A12 1.99737 -0.00773 0.00000 0.00352 0.00351 2.00088 A13 1.85983 -0.01847 0.00000 -0.00200 -0.00190 1.85792 D1 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D2 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00014 0.00001 0.00000 0.00001 0.00001 -0.00013 D5 -0.00020 0.00001 0.00000 0.00001 0.00001 -0.00019 D6 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D7 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D10 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D11 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D12 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D13 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D14 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D15 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D16 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 Item Value Threshold Converged? Maximum Force 0.249569 0.000450 NO RMS Force 0.062263 0.000300 NO Maximum Displacement 0.178212 0.001800 NO RMS Displacement 0.043509 0.001200 NO Predicted change in Energy=-1.035824D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910097 1.331398 0.302833 2 6 0 2.315927 1.340656 0.302838 3 6 0 2.722866 2.702169 0.302836 4 6 0 1.551997 3.480491 0.302746 5 8 0 0.427970 2.645953 0.302615 6 1 0 2.978299 0.478877 0.302944 7 1 0 3.749350 3.059434 0.302833 8 8 0 1.278067 4.774759 0.302688 9 8 0 -0.028776 0.399420 0.302822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405861 0.000000 3 C 2.272695 1.421027 0.000000 4 C 2.242908 2.272110 1.405959 0.000000 5 O 1.400178 2.295252 2.295584 1.399961 0.000000 6 H 2.237019 1.086922 2.237917 3.323256 3.346699 7 H 3.323773 2.238057 1.086880 2.237331 3.347018 8 O 3.462966 3.587508 2.526475 1.322938 2.292265 9 O 1.322901 2.526571 3.588062 3.462924 2.292494 6 7 8 9 6 H 0.000000 7 H 2.693287 0.000000 8 O 4.620107 3.008252 0.000000 9 O 3.008125 4.620597 4.566336 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 1.121561 -0.074995 0.000067 2 6 0 0.710246 1.269351 0.000072 3 6 0 -0.710781 1.269500 0.000070 4 6 0 -1.121347 -0.075177 -0.000020 5 8 0 0.000040 -0.913260 -0.000151 6 1 0 1.346343 2.150702 0.000178 7 1 0 -1.346944 2.150751 0.000067 8 8 0 -2.283031 -0.708151 -0.000078 9 8 0 2.283306 -0.707779 0.000056 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5359521 2.3758681 1.7424678 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 175.9160734013 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\mkn112\Desktop\gaussian\diels alder 2\maleic2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 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) = -0.689165112733E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9971 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 -0.181912118 -0.124031324 -0.000022797 2 6 0.087111052 0.055290822 0.000018362 3 6 0.042163467 -0.094057167 0.000000994 4 6 -0.083937593 0.203669946 -0.000019073 5 8 -0.018036574 0.005278692 0.000010127 6 1 -0.000022172 -0.003901515 -0.000003137 7 1 0.002120983 0.003283210 0.000001298 8 8 0.034094412 -0.163903016 0.000008593 9 8 0.118418542 0.118370354 0.000005633 ------------------------------------------------------------------- Cartesian Forces: Max 0.203669946 RMS 0.080442636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.167434023 RMS 0.042761283 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.85D-02 DEPred=-1.04D-01 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.51D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00968 0.01034 0.02087 0.02591 0.03973 Eigenvalues --- 0.04976 0.09090 0.09684 0.10578 0.13075 Eigenvalues --- 0.17894 0.26894 0.27749 0.37293 0.37907 Eigenvalues --- 0.40760 0.41853 0.44878 0.50341 0.55353 Eigenvalues --- 0.80147 RFO step: Lambda=-3.69072860D-03 EMin= 9.67936070D-03 Quartic linear search produced a step of 1.00241. Iteration 1 RMS(Cart)= 0.04115737 RMS(Int)= 0.00062828 Iteration 2 RMS(Cart)= 0.00075648 RMS(Int)= 0.00012474 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00012473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65669 0.07177 0.04978 0.04628 0.09600 2.75269 R2 2.64595 0.00768 0.00877 0.00336 0.01230 2.65825 R3 2.49992 -0.16743 -0.20288 0.01423 -0.18864 2.31128 R4 2.68535 -0.05313 -0.05115 -0.04988 -0.10124 2.58411 R5 2.05399 0.00308 0.00214 0.00337 0.00551 2.05950 R6 2.65688 0.07173 0.04975 0.04626 0.09595 2.75283 R7 2.05391 0.00308 0.00215 0.00340 0.00555 2.05945 R8 2.64554 0.00775 0.00886 0.00354 0.01257 2.65811 R9 2.49999 -0.16741 -0.20280 0.01393 -0.18888 2.31111 A1 1.91574 0.00349 -0.00562 -0.00629 -0.01184 1.90390 A2 2.36646 -0.00101 0.00217 -0.00808 -0.00595 2.36052 A3 2.00098 -0.00247 0.00345 0.01437 0.01778 2.01877 A4 1.86782 0.00144 0.00656 0.00576 0.01202 1.87984 A5 2.21952 -0.00318 -0.00991 -0.02950 -0.03926 2.18026 A6 2.19585 0.00174 0.00335 0.02374 0.02724 2.22309 A7 1.86703 0.00164 0.00673 0.00602 0.01246 1.87949 A8 2.19617 0.00165 0.00327 0.02365 0.02707 2.22323 A9 2.21999 -0.00329 -0.01000 -0.02967 -0.03953 2.18046 A10 1.91627 0.00335 -0.00576 -0.00650 -0.01218 1.90409 A11 2.36603 -0.00095 0.00224 -0.00791 -0.00571 2.36033 A12 2.00088 -0.00240 0.00352 0.01441 0.01789 2.01877 A13 1.85792 -0.00992 -0.00191 0.00100 -0.00046 1.85746 D1 0.00016 -0.00001 -0.00001 -0.00005 -0.00005 0.00011 D2 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D3 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D4 -0.00013 0.00001 0.00001 0.00005 0.00006 -0.00006 D5 -0.00019 0.00001 0.00001 0.00005 0.00006 -0.00013 D6 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D7 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D9 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D10 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00009 D11 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00004 D12 -3.14158 0.00000 0.00000 -0.00001 -0.00002 3.14159 D13 3.14146 0.00000 0.00000 0.00004 0.00004 3.14150 D14 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D15 0.00015 0.00000 -0.00001 -0.00004 -0.00005 0.00011 D16 -3.14149 0.00000 0.00000 -0.00002 -0.00002 -3.14152 Item Value Threshold Converged? Maximum Force 0.167434 0.000450 NO RMS Force 0.042761 0.000300 NO Maximum Displacement 0.150757 0.001800 NO RMS Displacement 0.041171 0.001200 NO Predicted change in Energy=-6.296083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879641 1.335285 0.302814 2 6 0 2.336046 1.362539 0.302847 3 6 0 2.727503 2.672761 0.302831 4 6 0 1.524405 3.494119 0.302736 5 8 0 0.394892 2.655812 0.302635 6 1 0 2.976510 0.480748 0.302946 7 1 0 3.746646 3.058823 0.302839 8 8 0 1.292825 4.694982 0.302688 9 8 0 0.027328 0.458088 0.302820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456660 0.000000 3 C 2.281104 1.367450 0.000000 4 C 2.253061 2.280876 1.456734 0.000000 5 O 1.406688 2.332516 2.332672 1.406613 0.000000 6 H 2.264309 1.089840 2.206111 3.344999 3.375745 7 H 3.345190 2.206166 1.089815 2.264472 3.375895 8 O 3.385008 3.491917 2.479451 1.222988 2.228115 9 O 1.223075 2.479558 3.492237 3.385074 2.228248 6 7 8 9 6 H 0.000000 7 H 2.690647 0.000000 8 O 4.538124 2.949280 0.000000 9 O 2.949269 4.538407 4.421849 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 1.126561 -0.107371 0.000048 2 6 0 0.683572 1.280296 0.000081 3 6 0 -0.683878 1.280341 0.000065 4 6 0 -1.126500 -0.107520 -0.000030 5 8 0 0.000039 -0.949819 -0.000131 6 1 0 1.345145 2.146363 0.000180 7 1 0 -1.345502 2.146337 0.000073 8 8 0 -2.210830 -0.673141 -0.000078 9 8 0 2.211018 -0.672937 0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5092111 2.5056273 1.8092013 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 177.5532178652 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\mkn112\Desktop\gaussian\diels alder 2\maleic2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000018 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) = -0.118614137570 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9950 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 -0.038867214 -0.018433125 -0.000013850 2 6 0.036429805 0.016067228 0.000011942 3 6 0.021493023 -0.033440780 -0.000000493 4 6 -0.022274642 0.036619212 -0.000007811 5 8 -0.003820571 0.001086094 0.000007129 6 1 -0.001842126 -0.002750919 -0.000002334 7 1 -0.000028589 0.003315970 0.000000873 8 8 0.002784555 -0.006650073 0.000001356 9 8 0.006125758 0.004186393 0.000003188 ------------------------------------------------------------------- Cartesian Forces: Max 0.038867214 RMS 0.016099058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031924333 RMS 0.008141279 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.97D-02 DEPred=-6.30D-02 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 8.4853D-01 9.7754D-01 Trust test= 7.89D-01 RLast= 3.26D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00968 0.01034 0.02085 0.02589 0.03972 Eigenvalues --- 0.04964 0.09039 0.09684 0.10578 0.13062 Eigenvalues --- 0.17893 0.26883 0.29141 0.37385 0.37907 Eigenvalues --- 0.40755 0.43745 0.46401 0.55353 0.69557 Eigenvalues --- 0.93137 RFO step: Lambda=-3.85735205D-03 EMin= 9.67820163D-03 Quartic linear search produced a step of 0.11595. Iteration 1 RMS(Cart)= 0.01667498 RMS(Int)= 0.00037256 Iteration 2 RMS(Cart)= 0.00036056 RMS(Int)= 0.00005357 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75269 0.03192 0.01113 0.04771 0.05881 2.81150 R2 2.65825 0.00901 0.00143 0.00747 0.00896 2.66722 R3 2.31128 -0.00727 -0.02187 0.01385 -0.00802 2.30326 R4 2.58411 -0.00940 -0.01174 -0.03513 -0.04696 2.53715 R5 2.05950 0.00114 0.00064 0.00250 0.00314 2.06264 R6 2.75283 0.03190 0.01113 0.04761 0.05871 2.81154 R7 2.05945 0.00115 0.00064 0.00254 0.00318 2.06263 R8 2.65811 0.00905 0.00146 0.00739 0.00892 2.66703 R9 2.31111 -0.00706 -0.02190 0.01492 -0.00698 2.30413 A1 1.90390 -0.00388 -0.00137 -0.01435 -0.01569 1.88821 A2 2.36052 0.00023 -0.00069 -0.00704 -0.00774 2.35278 A3 2.01877 0.00364 0.00206 0.02139 0.02343 2.04220 A4 1.87984 0.00196 0.00139 0.00746 0.00873 1.88856 A5 2.18026 -0.00418 -0.00455 -0.04268 -0.04717 2.13309 A6 2.22309 0.00222 0.00316 0.03522 0.03844 2.26153 A7 1.87949 0.00205 0.00144 0.00769 0.00901 1.88850 A8 2.22323 0.00218 0.00314 0.03514 0.03834 2.26157 A9 2.18046 -0.00423 -0.00458 -0.04283 -0.04735 2.13312 A10 1.90409 -0.00393 -0.00141 -0.01443 -0.01581 1.88828 A11 2.36033 0.00026 -0.00066 -0.00700 -0.00768 2.35265 A12 2.01877 0.00367 0.00207 0.02143 0.02348 2.04225 A13 1.85746 0.00380 -0.00005 0.01362 0.01376 1.87122 D1 0.00011 0.00000 -0.00001 -0.00006 -0.00006 0.00004 D2 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D3 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D4 -0.00006 0.00000 0.00001 0.00005 0.00006 0.00000 D5 -0.00013 0.00000 0.00001 0.00006 0.00007 -0.00006 D6 3.14154 0.00000 0.00000 0.00001 0.00001 3.14154 D7 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D8 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14157 D9 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D10 0.00009 0.00000 0.00000 -0.00002 -0.00003 0.00006 D11 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D12 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D13 3.14150 0.00000 0.00000 0.00002 0.00003 3.14153 D14 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D15 0.00011 0.00000 -0.00001 -0.00004 -0.00005 0.00006 D16 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14153 Item Value Threshold Converged? Maximum Force 0.031924 0.000450 NO RMS Force 0.008141 0.000300 NO Maximum Displacement 0.044066 0.001800 NO RMS Displacement 0.016618 0.001200 NO Predicted change in Energy=-3.033915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866534 1.329166 0.302794 2 6 0 2.353751 1.370112 0.302861 3 6 0 2.737983 2.656557 0.302825 4 6 0 1.516758 3.506362 0.302725 5 8 0 0.389274 2.657459 0.302657 6 1 0 2.960857 0.463027 0.302955 7 1 0 3.743093 3.082142 0.302832 8 8 0 1.305781 4.707262 0.302692 9 8 0 0.031767 0.441070 0.302814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487781 0.000000 3 C 2.294404 1.342601 0.000000 4 C 2.272218 2.294367 1.487803 0.000000 5 O 1.411431 2.348709 2.348709 1.411332 0.000000 6 H 2.266359 1.091504 2.204824 3.368577 3.380616 7 H 3.368608 2.204840 1.091498 2.266391 3.380600 8 O 3.406534 3.497830 2.501319 1.219292 2.245369 9 O 1.218831 2.500945 3.497426 3.406055 2.245036 6 7 8 9 6 H 0.000000 7 H 2.733433 0.000000 8 O 4.555525 2.929421 0.000000 9 O 2.929172 4.555129 4.452359 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 1.136189 -0.120832 0.000027 2 6 0 0.671468 1.292507 0.000095 3 6 0 -0.671133 1.292632 0.000058 4 6 0 -1.136030 -0.120672 -0.000042 5 8 0 -0.000041 -0.958161 -0.000109 6 1 0 1.366947 2.133749 0.000189 7 1 0 -1.366486 2.133971 0.000065 8 8 0 -2.226373 -0.666404 -0.000075 9 8 0 2.225986 -0.666626 0.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4511500 2.4761828 1.7893616 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 177.1019287477 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\mkn112\Desktop\gaussian\diels alder 2\maleic2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 0.000070 Ang= 0.01 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) = -0.121561942644 A.U. after 12 cycles NFock= 11 Conv=0.95D-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 -0.010611172 -0.003315652 -0.000003826 2 6 0.005201993 -0.010344634 0.000004613 3 6 0.009982280 0.005834841 -0.000001799 4 6 -0.007206082 0.009472734 -0.000002109 5 8 0.000437031 -0.000076144 0.000003179 6 1 -0.000801086 -0.000581000 -0.000001175 7 1 -0.000349507 0.000926746 0.000001085 8 8 0.000519824 -0.005571521 -0.000000213 9 8 0.002826719 0.003654630 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.010611172 RMS 0.004665993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010682912 RMS 0.002820174 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.95D-03 DEPred=-3.03D-03 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.4270D+00 4.1222D-01 Trust test= 9.72D-01 RLast= 1.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00967 0.01034 0.02079 0.02583 0.03971 Eigenvalues --- 0.04942 0.09170 0.09684 0.10579 0.13102 Eigenvalues --- 0.17891 0.26868 0.31577 0.36982 0.37907 Eigenvalues --- 0.40753 0.43150 0.52437 0.55354 0.58073 Eigenvalues --- 0.93658 RFO step: Lambda=-6.16116091D-04 EMin= 9.67385693D-03 Quartic linear search produced a step of 0.11585. Iteration 1 RMS(Cart)= 0.00941791 RMS(Int)= 0.00005924 Iteration 2 RMS(Cart)= 0.00005768 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81150 0.00743 0.00681 0.01169 0.01851 2.83000 R2 2.66722 0.00022 0.00104 -0.00437 -0.00333 2.66389 R3 2.30326 -0.00460 -0.00093 -0.00584 -0.00677 2.29649 R4 2.53715 0.01068 -0.00544 0.02448 0.01904 2.55619 R5 2.06264 0.00004 0.00036 -0.00218 -0.00182 2.06082 R6 2.81154 0.00738 0.00680 0.01187 0.01867 2.83021 R7 2.06263 0.00004 0.00037 -0.00218 -0.00181 2.06082 R8 2.66703 0.00017 0.00103 -0.00335 -0.00232 2.66471 R9 2.30413 -0.00558 -0.00081 -0.01118 -0.01199 2.29214 A1 1.88821 0.00067 -0.00182 0.00314 0.00132 1.88953 A2 2.35278 0.00017 -0.00090 0.00003 -0.00086 2.35191 A3 2.04220 -0.00085 0.00271 -0.00317 -0.00045 2.04174 A4 1.88856 -0.00202 0.00101 -0.00565 -0.00464 1.88392 A5 2.13309 -0.00001 -0.00546 -0.00531 -0.01078 2.12231 A6 2.26153 0.00203 0.00445 0.01097 0.01542 2.27695 A7 1.88850 -0.00202 0.00104 -0.00545 -0.00440 1.88409 A8 2.26157 0.00203 0.00444 0.01092 0.01536 2.27693 A9 2.13312 -0.00001 -0.00548 -0.00547 -0.01095 2.12216 A10 1.88828 0.00071 -0.00183 0.00266 0.00083 1.88911 A11 2.35265 0.00017 -0.00089 0.00067 -0.00022 2.35243 A12 2.04225 -0.00087 0.00272 -0.00333 -0.00061 2.04165 A13 1.87122 0.00266 0.00159 0.00531 0.00690 1.87812 D1 0.00004 0.00000 -0.00001 -0.00003 -0.00004 0.00000 D2 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14158 D3 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D4 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 D5 -0.00006 0.00000 0.00001 0.00005 0.00006 -0.00001 D6 3.14154 0.00000 0.00000 0.00003 0.00003 3.14158 D7 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D8 -3.14157 0.00000 0.00000 -0.00003 -0.00002 -3.14159 D9 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D10 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D11 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 D12 3.14156 0.00000 0.00000 0.00003 0.00003 3.14158 D13 3.14153 0.00000 0.00000 0.00005 0.00006 3.14159 D14 -0.00006 0.00000 0.00000 0.00006 0.00006 -0.00001 D15 0.00006 0.00000 -0.00001 -0.00004 -0.00005 0.00001 D16 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14158 Item Value Threshold Converged? Maximum Force 0.010683 0.000450 NO RMS Force 0.002820 0.000300 NO Maximum Displacement 0.033029 0.001800 NO RMS Displacement 0.009389 0.001200 NO Predicted change in Energy=-3.369379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863658 1.328729 0.302792 2 6 0 2.360840 1.362967 0.302867 3 6 0 2.747983 2.659059 0.302823 4 6 0 1.514912 3.509113 0.302721 5 8 0 0.391432 2.656950 0.302697 6 1 0 2.953346 0.447426 0.302939 7 1 0 3.745573 3.099620 0.302851 8 8 0 1.300064 4.702881 0.302661 9 8 0 0.027988 0.446412 0.302804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497573 0.000000 3 C 2.306612 1.352677 0.000000 4 C 2.275567 2.306845 1.497683 0.000000 5 O 1.409669 2.356472 2.356552 1.410103 0.000000 6 H 2.267927 1.090541 2.221148 3.382753 3.383105 7 H 3.382527 2.221137 1.090541 2.267935 3.383226 8 O 3.402257 3.504322 2.504732 1.212948 2.238626 9 O 1.215248 2.506446 3.506306 3.404568 2.240216 6 7 8 9 6 H 0.000000 7 H 2.767988 0.000000 8 O 4.565331 2.924203 0.000000 9 O 2.925358 4.567269 4.442489 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 1.137388 -0.123151 0.000025 2 6 0 0.675542 1.301427 0.000101 3 6 0 -0.677135 1.300916 0.000057 4 6 0 -1.138179 -0.124038 -0.000045 5 8 0 0.000198 -0.956197 -0.000069 6 1 0 1.382893 2.131448 0.000172 7 1 0 -1.385095 2.130416 0.000085 8 8 0 -2.220312 -0.671971 -0.000105 9 8 0 2.222177 -0.670930 0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3957470 2.4804605 1.7872946 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 177.0340534012 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\mkn112\Desktop\gaussian\diels alder 2\maleic2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000002 -0.000229 Ang= 0.03 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) = -0.121770058714 A.U. after 11 cycles NFock= 10 Conv=0.67D-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 0.002194568 0.002992746 0.000000814 2 6 0.001099644 0.005141649 -0.000000940 3 6 -0.001844399 -0.005004519 0.000000431 4 6 0.001119019 -0.008273533 0.000000146 5 8 0.000345016 -0.000381358 0.000000203 6 1 0.000109790 0.000332786 0.000000168 7 1 -0.000090631 -0.000346381 0.000000059 8 8 -0.001147676 0.007703314 -0.000000474 9 8 -0.001785331 -0.002164703 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.008273533 RMS 0.002779662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007784793 RMS 0.001654387 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.08D-04 DEPred=-3.37D-04 R= 6.18D-01 TightC=F SS= 1.41D+00 RLast= 4.55D-02 DXNew= 1.4270D+00 1.3643D-01 Trust test= 6.18D-01 RLast= 4.55D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00967 0.01034 0.02076 0.02580 0.03972 Eigenvalues --- 0.04935 0.08761 0.09684 0.10605 0.13098 Eigenvalues --- 0.18030 0.26716 0.31104 0.36348 0.37978 Eigenvalues --- 0.40077 0.41149 0.52492 0.55334 0.72994 Eigenvalues --- 0.99849 RFO step: Lambda=-6.38955064D-05 EMin= 9.67210330D-03 Quartic linear search produced a step of -0.27756. Iteration 1 RMS(Cart)= 0.00228663 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83000 -0.00040 -0.00514 0.00654 0.00140 2.83141 R2 2.66389 -0.00087 0.00092 -0.00050 0.00042 2.66431 R3 2.29649 0.00280 0.00188 -0.00608 -0.00420 2.29229 R4 2.55619 -0.00561 -0.00529 -0.00175 -0.00703 2.54915 R5 2.06082 -0.00022 0.00051 -0.00060 -0.00009 2.06073 R6 2.83021 -0.00028 -0.00518 0.00581 0.00063 2.83084 R7 2.06082 -0.00022 0.00050 -0.00058 -0.00008 2.06075 R8 2.66471 -0.00061 0.00064 -0.00350 -0.00285 2.66186 R9 2.29214 0.00778 0.00333 0.01005 0.01338 2.30552 A1 1.88953 0.00002 -0.00037 -0.00014 -0.00050 1.88902 A2 2.35191 -0.00023 0.00024 -0.00013 0.00011 2.35202 A3 2.04174 0.00021 0.00013 0.00027 0.00040 2.04214 A4 1.88392 0.00056 0.00129 -0.00056 0.00072 1.88464 A5 2.12231 0.00000 0.00299 -0.00332 -0.00033 2.12198 A6 2.27695 -0.00056 -0.00428 0.00389 -0.00039 2.27656 A7 1.88409 0.00056 0.00122 -0.00112 0.00010 1.88420 A8 2.27693 -0.00057 -0.00426 0.00395 -0.00031 2.27662 A9 2.12216 0.00001 0.00304 -0.00284 0.00021 2.12237 A10 1.88911 -0.00011 -0.00023 0.00134 0.00111 1.89022 A11 2.35243 -0.00021 0.00006 -0.00202 -0.00196 2.35047 A12 2.04165 0.00032 0.00017 0.00069 0.00086 2.04250 A13 1.87812 -0.00103 -0.00191 0.00049 -0.00142 1.87670 D1 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D2 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D3 -3.14158 0.00000 0.00000 -0.00002 -0.00001 -3.14159 D4 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D5 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 D6 3.14158 0.00000 -0.00001 0.00002 0.00001 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D9 3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D10 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 D11 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 D12 3.14158 0.00000 -0.00001 0.00001 0.00001 3.14159 D13 3.14159 0.00000 -0.00002 0.00002 0.00000 3.14159 D14 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 D15 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D16 -3.14158 0.00000 0.00001 -0.00002 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.007785 0.000450 NO RMS Force 0.001654 0.000300 NO Maximum Displacement 0.009494 0.001800 NO RMS Displacement 0.002287 0.001200 NO Predicted change in Energy=-6.760434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863444 1.328441 0.302794 2 6 0 2.361339 1.363974 0.302867 3 6 0 2.747243 2.656551 0.302823 4 6 0 1.513872 3.506753 0.302722 5 8 0 0.390680 2.656709 0.302704 6 1 0 2.954300 0.448785 0.302941 7 1 0 3.744873 3.096922 0.302849 8 8 0 1.300087 4.707906 0.302658 9 8 0 0.029958 0.447116 0.302797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498316 0.000000 3 C 2.304902 1.348954 0.000000 4 C 2.273345 2.304279 1.498014 0.000000 5 O 1.409894 2.356832 2.356563 1.408594 0.000000 6 H 2.268364 1.090493 2.217455 3.380237 3.383353 7 H 3.380851 2.217493 1.090500 2.268331 3.382957 8 O 3.407556 3.508295 2.510441 1.220029 2.243754 9 O 1.213027 2.505188 3.502177 3.400497 2.238843 6 7 8 9 6 H 0.000000 7 H 2.763628 0.000000 8 O 4.569084 2.927839 0.000000 9 O 2.924343 4.563120 4.446072 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 1.137865 -0.125085 0.000028 2 6 0 0.676940 1.300573 0.000101 3 6 0 -0.672014 1.302121 0.000057 4 6 0 -1.135479 -0.122396 -0.000044 5 8 0 -0.000599 -0.956771 -0.000062 6 1 0 1.385200 2.129754 0.000175 7 1 0 -1.378425 2.132887 0.000083 8 8 0 -2.225901 -0.669616 -0.000108 9 8 0 2.220169 -0.672853 0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3938457 2.4789781 1.7863764 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 177.0087006418 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\mkn112\Desktop\gaussian\diels alder 2\maleic2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000774 Ang= 0.09 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) = -0.121773935765 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 0.005350219 0.005177995 0.000000064 2 6 -0.000324169 0.000542691 -0.000000204 3 6 -0.000725432 0.000059146 0.000000019 4 6 -0.001114530 0.006452540 -0.000000426 5 8 0.000405965 0.000733335 0.000000113 6 1 0.000059060 0.000085779 0.000000031 7 1 -0.000000041 -0.000083768 0.000000064 8 8 0.001355940 -0.007433362 0.000000350 9 8 -0.005007013 -0.005534357 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.007433362 RMS 0.002807110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007555950 RMS 0.001736058 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -3.88D-06 DEPred=-6.76D-05 R= 5.73D-02 Trust test= 5.73D-02 RLast= 1.63D-02 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00967 0.01034 0.02076 0.02580 0.03971 Eigenvalues --- 0.04934 0.07893 0.09686 0.10815 0.13008 Eigenvalues --- 0.23697 0.25351 0.33221 0.36149 0.38256 Eigenvalues --- 0.39444 0.50043 0.54010 0.72689 0.84002 Eigenvalues --- 1.16694 RFO step: Lambda=-5.79485040D-05 EMin= 9.67214930D-03 Quartic linear search produced a step of -0.48618. Iteration 1 RMS(Cart)= 0.00166401 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83141 -0.00040 -0.00068 0.00256 0.00188 2.83328 R2 2.66431 0.00025 -0.00021 -0.00216 -0.00236 2.66195 R3 2.29229 0.00746 0.00204 0.00757 0.00961 2.30190 R4 2.54915 -0.00057 0.00342 -0.00643 -0.00301 2.54614 R5 2.06073 -0.00004 0.00004 -0.00021 -0.00016 2.06057 R6 2.83084 -0.00079 -0.00030 0.00288 0.00257 2.83341 R7 2.06075 -0.00003 0.00004 -0.00021 -0.00018 2.06057 R8 2.66186 -0.00055 0.00139 -0.00068 0.00071 2.66256 R9 2.30552 -0.00756 -0.00651 -0.00014 -0.00665 2.29887 A1 1.88902 -0.00023 0.00025 0.00062 0.00086 1.88989 A2 2.35202 -0.00007 -0.00005 -0.00177 -0.00182 2.35020 A3 2.04214 0.00030 -0.00019 0.00115 0.00096 2.04310 A4 1.88464 0.00011 -0.00035 0.00006 -0.00029 1.88435 A5 2.12198 0.00004 0.00016 -0.00098 -0.00082 2.12117 A6 2.27656 -0.00015 0.00019 0.00092 0.00111 2.27767 A7 1.88420 0.00007 -0.00005 0.00033 0.00028 1.88447 A8 2.27662 -0.00011 0.00015 0.00088 0.00103 2.27765 A9 2.12237 0.00004 -0.00010 -0.00120 -0.00130 2.12107 A10 1.89022 0.00019 -0.00054 -0.00009 -0.00062 1.88959 A11 2.35047 -0.00013 0.00095 -0.00081 0.00015 2.35061 A12 2.04250 -0.00006 -0.00042 0.00089 0.00048 2.04298 A13 1.87670 -0.00014 0.00069 -0.00092 -0.00022 1.87647 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D3 -3.14159 0.00000 0.00001 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D6 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D12 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D13 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D15 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D16 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.007556 0.000450 NO RMS Force 0.001736 0.000300 NO Maximum Displacement 0.005651 0.001800 NO RMS Displacement 0.001664 0.001200 NO Predicted change in Energy=-5.966002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863424 1.330318 0.302796 2 6 0 2.362326 1.365242 0.302868 3 6 0 2.747942 2.656241 0.302823 4 6 0 1.513796 3.507715 0.302722 5 8 0 0.390491 2.657199 0.302713 6 1 0 2.954106 0.449391 0.302938 7 1 0 3.745091 3.097467 0.302853 8 8 0 1.300935 4.705458 0.302651 9 8 0 0.027686 0.444126 0.302793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499309 0.000000 3 C 2.304231 1.347359 0.000000 4 C 2.272453 2.304386 1.499375 0.000000 5 O 1.408644 2.357389 2.357451 1.408969 0.000000 6 H 2.268696 1.090407 2.216459 3.380509 3.383273 7 H 3.380358 2.216448 1.090407 2.268695 3.383367 8 O 3.403379 3.504795 2.508609 1.216510 2.241489 9 O 1.218111 2.509781 3.506173 3.405012 2.242614 6 7 8 9 6 H 0.000000 7 H 2.763687 0.000000 8 O 4.565860 2.925667 0.000000 9 O 2.926425 4.567201 4.447484 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 1.135943 -0.123926 0.000030 2 6 0 0.673132 1.302164 0.000102 3 6 0 -0.674227 1.301824 0.000057 4 6 0 -1.136510 -0.124507 -0.000044 5 8 0 0.000131 -0.957118 -0.000053 6 1 0 1.381096 2.131486 0.000172 7 1 0 -1.382591 2.130803 0.000087 8 8 0 -2.223091 -0.671534 -0.000115 9 8 0 2.224393 -0.670801 0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3898565 2.4783682 1.7857483 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 176.9917011991 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\mkn112\Desktop\gaussian\diels alder 2\maleic2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000715 Ang= 0.08 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) = -0.121811815786 A.U. after 11 cycles NFock= 10 Conv=0.30D-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 -0.001149047 -0.002554773 0.000000148 2 6 -0.001861128 -0.001389362 -0.000000436 3 6 -0.000753190 0.002111802 0.000000133 4 6 0.001047489 -0.000366927 0.000000210 5 8 -0.000034497 -0.000173534 -0.000000223 6 1 0.000088506 -0.000004517 0.000000167 7 1 0.000077014 -0.000049451 -0.000000126 8 8 0.000086205 -0.000199806 0.000000041 9 8 0.002498648 0.002626568 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626568 RMS 0.001101130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003625170 RMS 0.000702584 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -3.79D-05 DEPred=-5.97D-05 R= 6.35D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 7.1352D-01 3.9388D-02 Trust test= 6.35D-01 RLast= 1.31D-02 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00967 0.01034 0.02076 0.02580 0.03971 Eigenvalues --- 0.04933 0.09094 0.09686 0.10820 0.12905 Eigenvalues --- 0.24105 0.29618 0.36087 0.36142 0.39423 Eigenvalues --- 0.41408 0.49068 0.54071 0.70998 1.11318 Eigenvalues --- 1.19139 RFO step: Lambda=-1.30508879D-05 EMin= 9.67199696D-03 Quartic linear search produced a step of -0.26804. Iteration 1 RMS(Cart)= 0.00097330 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83328 -0.00139 -0.00050 -0.00300 -0.00350 2.82978 R2 2.66195 0.00001 0.00063 0.00051 0.00114 2.66309 R3 2.30190 -0.00363 -0.00258 -0.00042 -0.00300 2.29890 R4 2.54614 0.00136 0.00081 0.00181 0.00262 2.54876 R5 2.06057 0.00005 0.00004 0.00013 0.00017 2.06075 R6 2.83341 -0.00130 -0.00069 -0.00293 -0.00362 2.82979 R7 2.06057 0.00005 0.00005 0.00013 0.00018 2.06074 R8 2.66256 0.00018 -0.00019 0.00070 0.00051 2.66308 R9 2.29887 -0.00021 0.00178 -0.00176 0.00002 2.29889 A1 1.88989 0.00002 -0.00023 -0.00001 -0.00024 1.88964 A2 2.35020 -0.00003 0.00049 0.00007 0.00056 2.35076 A3 2.04310 0.00001 -0.00026 -0.00006 -0.00031 2.04279 A4 1.88435 -0.00004 0.00008 0.00013 0.00020 1.88456 A5 2.12117 0.00009 0.00022 0.00181 0.00203 2.12319 A6 2.27767 -0.00006 -0.00030 -0.00194 -0.00223 2.27543 A7 1.88447 -0.00003 -0.00007 0.00015 0.00008 1.88455 A8 2.27765 -0.00006 -0.00027 -0.00194 -0.00221 2.27544 A9 2.12107 0.00009 0.00035 0.00178 0.00213 2.12320 A10 1.88959 -0.00007 0.00017 -0.00011 0.00006 1.88965 A11 2.35061 -0.00002 -0.00004 0.00016 0.00012 2.35074 A12 2.04298 0.00009 -0.00013 -0.00005 -0.00018 2.04280 A13 1.87647 0.00012 0.00006 -0.00016 -0.00010 1.87638 D1 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D16 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.003625 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.002933 0.001800 NO RMS Displacement 0.000974 0.001200 YES Predicted change in Energy=-1.232281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863731 1.329627 0.302795 2 6 0 2.360774 1.364852 0.302866 3 6 0 2.746754 2.657187 0.302823 4 6 0 1.514230 3.507639 0.302722 5 8 0 0.390615 2.657082 0.302706 6 1 0 2.954671 0.450262 0.302940 7 1 0 3.744949 3.096270 0.302851 8 8 0 1.301282 4.705375 0.302656 9 8 0 0.028791 0.444863 0.302797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497457 0.000000 3 C 2.303951 1.348743 0.000000 4 C 2.273078 2.303946 1.497459 0.000000 5 O 1.409247 2.356137 2.356138 1.409240 0.000000 6 H 2.268328 1.090499 2.216697 3.379707 3.382963 7 H 3.379711 2.216698 1.090499 2.268332 3.382963 8 O 3.403987 3.504514 2.506883 1.216520 2.241611 9 O 1.216524 2.506895 3.504525 3.403986 2.241613 6 7 8 9 6 H 0.000000 7 H 2.761503 0.000000 8 O 4.565050 2.925872 0.000000 9 O 2.925884 4.565061 4.446481 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 1.136542 -0.123750 0.000029 2 6 0 0.674365 1.300599 0.000100 3 6 0 -0.674378 1.300595 0.000057 4 6 0 -1.136537 -0.123762 -0.000044 5 8 0 0.000002 -0.956970 -0.000060 6 1 0 1.380742 2.131394 0.000174 7 1 0 -1.380761 2.131385 0.000085 8 8 0 -2.223237 -0.670572 -0.000110 9 8 0 2.223244 -0.670567 0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3994124 2.4788302 1.7867338 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 177.0198441770 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\mkn112\Desktop\gaussian\diels alder 2\maleic2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000129 Ang= -0.01 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) = -0.121824234951 A.U. after 9 cycles NFock= 8 Conv=0.96D-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 -0.000007313 -0.000026976 -0.000000050 2 6 -0.000002523 0.000072551 0.000000006 3 6 -0.000044135 -0.000061250 -0.000000002 4 6 0.000014939 0.000021365 -0.000000047 5 8 0.000021102 -0.000009687 0.000000098 6 1 -0.000000136 0.000000528 0.000000003 7 1 -0.000000531 -0.000000265 0.000000019 8 8 -0.000005049 -0.000036083 -0.000000017 9 8 0.000023646 0.000039816 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072551 RMS 0.000024677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065986 RMS 0.000016559 Search for a local minimum. Step number 8 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 2 3 4 5 6 7 8 DE= -1.24D-05 DEPred=-1.23D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.87D-03 DXNew= 7.1352D-01 2.3608D-02 Trust test= 1.01D+00 RLast= 7.87D-03 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00967 0.01034 0.02076 0.02581 0.03971 Eigenvalues --- 0.04935 0.09061 0.09686 0.10820 0.12961 Eigenvalues --- 0.24105 0.30707 0.36112 0.36428 0.39423 Eigenvalues --- 0.41771 0.51582 0.54070 0.69984 1.11152 Eigenvalues --- 1.19032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.35855758D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00404 -0.00404 Iteration 1 RMS(Cart)= 0.00004936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82978 -0.00002 -0.00001 -0.00003 -0.00004 2.82974 R2 2.66309 -0.00002 0.00000 -0.00002 -0.00002 2.66307 R3 2.29890 -0.00005 -0.00001 -0.00004 -0.00005 2.29885 R4 2.54876 -0.00007 0.00001 -0.00013 -0.00012 2.54864 R5 2.06075 0.00000 0.00000 0.00001 0.00001 2.06075 R6 2.82979 -0.00002 -0.00001 -0.00003 -0.00004 2.82975 R7 2.06074 0.00000 0.00000 0.00001 0.00001 2.06075 R8 2.66308 -0.00002 0.00000 -0.00001 -0.00001 2.66307 R9 2.29889 -0.00003 0.00000 -0.00004 -0.00004 2.29885 A1 1.88964 -0.00001 0.00000 -0.00004 -0.00004 1.88961 A2 2.35076 0.00001 0.00000 0.00011 0.00011 2.35087 A3 2.04279 -0.00001 0.00000 -0.00008 -0.00008 2.04271 A4 1.88456 0.00001 0.00000 0.00002 0.00003 1.88458 A5 2.12319 0.00000 0.00001 -0.00002 -0.00001 2.12318 A6 2.27543 0.00000 -0.00001 0.00000 -0.00001 2.27542 A7 1.88455 0.00001 0.00000 0.00003 0.00003 1.88458 A8 2.27544 0.00000 -0.00001 0.00000 -0.00001 2.27542 A9 2.12320 0.00000 0.00001 -0.00003 -0.00002 2.12318 A10 1.88965 -0.00001 0.00000 -0.00004 -0.00004 1.88961 A11 2.35074 0.00002 0.00000 0.00013 0.00013 2.35087 A12 2.04280 -0.00001 0.00000 -0.00009 -0.00009 2.04271 A13 1.87638 0.00000 0.00000 0.00002 0.00002 1.87640 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000156 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-1.002714D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4975 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4092 -DE/DX = 0.0 ! ! 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) 1.4975 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4092 -DE/DX = 0.0 ! ! R9 R(4,8) 1.2165 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.2685 -DE/DX = 0.0 ! ! A2 A(2,1,9) 134.6884 -DE/DX = 0.0 ! ! A3 A(5,1,9) 117.0431 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9772 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.6501 -DE/DX = 0.0 ! ! A6 A(3,2,6) 130.3727 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.9768 -DE/DX = 0.0 ! ! A8 A(2,3,7) 130.3728 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.6504 -DE/DX = 0.0 ! ! A10 A(3,4,5) 108.2689 -DE/DX = 0.0 ! ! A11 A(3,4,8) 134.6874 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.0437 -DE/DX = 0.0 ! ! A13 A(1,5,4) 107.5086 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -179.9999 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -179.9999 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.0001 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) 179.9999 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) -180.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D12 D(2,3,4,8) 179.9999 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) 179.9999 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) -0.0001 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) 0.0001 -DE/DX = 0.0 ! ! D16 D(8,4,5,1) -179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863731 1.329627 0.302795 2 6 0 2.360774 1.364852 0.302866 3 6 0 2.746754 2.657187 0.302823 4 6 0 1.514230 3.507639 0.302722 5 8 0 0.390615 2.657082 0.302706 6 1 0 2.954671 0.450262 0.302940 7 1 0 3.744949 3.096270 0.302851 8 8 0 1.301282 4.705375 0.302656 9 8 0 0.028791 0.444863 0.302797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497457 0.000000 3 C 2.303951 1.348743 0.000000 4 C 2.273078 2.303946 1.497459 0.000000 5 O 1.409247 2.356137 2.356138 1.409240 0.000000 6 H 2.268328 1.090499 2.216697 3.379707 3.382963 7 H 3.379711 2.216698 1.090499 2.268332 3.382963 8 O 3.403987 3.504514 2.506883 1.216520 2.241611 9 O 1.216524 2.506895 3.504525 3.403986 2.241613 6 7 8 9 6 H 0.000000 7 H 2.761503 0.000000 8 O 4.565050 2.925872 0.000000 9 O 2.925884 4.565061 4.446481 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 1.136542 -0.123750 0.000029 2 6 0 0.674365 1.300599 0.000100 3 6 0 -0.674378 1.300595 0.000057 4 6 0 -1.136537 -0.123762 -0.000044 5 8 0 0.000002 -0.956970 -0.000060 6 1 0 1.380742 2.131394 0.000174 7 1 0 -1.380761 2.131385 0.000085 8 8 0 -2.223237 -0.670572 -0.000110 9 8 0 2.223244 -0.670567 0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3994124 2.4788302 1.7867338 ********************************************************************** 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 -- -1.56143 -1.46442 -1.39466 -1.28147 -0.99104 Alpha occ. eigenvalues -- -0.85099 -0.84154 -0.69441 -0.65604 -0.65402 Alpha occ. eigenvalues -- -0.61330 -0.57422 -0.56929 -0.56432 -0.47707 Alpha occ. eigenvalues -- -0.45212 -0.44339 -0.44185 Alpha virt. eigenvalues -- -0.05950 0.03455 0.03504 0.04415 0.06284 Alpha virt. eigenvalues -- 0.08132 0.11909 0.12557 0.13333 0.17667 Alpha virt. eigenvalues -- 0.20775 0.21024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687676 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153119 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153118 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.687676 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.252207 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809176 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 0.809176 0.000000 0.000000 8 O 0.000000 6.223927 0.000000 9 O 0.000000 0.000000 6.223926 Mulliken charges: 1 1 C 0.312324 2 C -0.153119 3 C -0.153118 4 C 0.312324 5 O -0.252207 6 H 0.190824 7 H 0.190824 8 O -0.223927 9 O -0.223926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312324 2 C 0.037705 3 C 0.037707 4 C 0.312324 5 O -0.252207 8 O -0.223927 9 O -0.223926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.5771 Z= 0.0003 Tot= 4.5771 N-N= 1.770198441770D+02 E-N=-3.014741885867D+02 KE=-2.375801680011D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RAM1|ZDO|C4H2O3|MKN112|18-Nov-2015 |0||# opt=calcfc freq am1 geom=connectivity||Title Card Required||0,1| C,0.8637309905,1.3296266844,0.302794536|C,2.3607737379,1.3648523343,0. 3028664558|C,2.7467536419,2.6571868147,0.302823328|C,1.5142300648,3.50 76385954,0.3027221838|O,0.3906152649,2.6570822406,0.3027059249|H,2.954 6706036,0.4502619002,0.3029395213|H,3.7449491384,3.096270332,0.3028508 497|O,1.3012819677,4.7053753697,0.3026558419|O,0.0287914603,0.44486345 87,0.3027969586||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1218242|RMSD =9.639e-009|RMSF=2.468e-005|Dipole=1.7254703,-0.5153508,0.0001089|PG=C 01 [X(C4H2O3)]||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 18 11:31:23 2015. 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=2,116=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\mkn112\Desktop\gaussian\diels alder 2\maleic2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8637309905,1.3296266844,0.302794536 C,0,2.3607737379,1.3648523343,0.3028664558 C,0,2.7467536419,2.6571868147,0.302823328 C,0,1.5142300648,3.5076385954,0.3027221838 O,0,0.3906152649,2.6570822406,0.3027059249 H,0,2.9546706036,0.4502619002,0.3029395213 H,0,3.7449491384,3.096270332,0.3028508497 O,0,1.3012819677,4.7053753697,0.3026558419 O,0,0.0287914603,0.4448634587,0.3027969586 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4975 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4092 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) 1.4975 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4092 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.2685 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 134.6884 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 117.0431 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.9772 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.6501 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 130.3727 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.9768 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 130.3728 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.6504 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 108.2689 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 134.6874 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.0437 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 107.5086 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -179.9999 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -179.9999 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) -180.0 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) -180.0 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,8) 179.9999 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,5) 179.9999 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) -0.0001 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,1) 0.0001 calculate D2E/DX2 analytically ! ! D16 D(8,4,5,1) -179.9999 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 0.863731 1.329627 0.302795 2 6 0 2.360774 1.364852 0.302866 3 6 0 2.746754 2.657187 0.302823 4 6 0 1.514230 3.507639 0.302722 5 8 0 0.390615 2.657082 0.302706 6 1 0 2.954671 0.450262 0.302940 7 1 0 3.744949 3.096270 0.302851 8 8 0 1.301282 4.705375 0.302656 9 8 0 0.028791 0.444863 0.302797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497457 0.000000 3 C 2.303951 1.348743 0.000000 4 C 2.273078 2.303946 1.497459 0.000000 5 O 1.409247 2.356137 2.356138 1.409240 0.000000 6 H 2.268328 1.090499 2.216697 3.379707 3.382963 7 H 3.379711 2.216698 1.090499 2.268332 3.382963 8 O 3.403987 3.504514 2.506883 1.216520 2.241611 9 O 1.216524 2.506895 3.504525 3.403986 2.241613 6 7 8 9 6 H 0.000000 7 H 2.761503 0.000000 8 O 4.565050 2.925872 0.000000 9 O 2.925884 4.565061 4.446481 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 1.136542 -0.123750 0.000029 2 6 0 0.674365 1.300599 0.000100 3 6 0 -0.674378 1.300595 0.000057 4 6 0 -1.136537 -0.123762 -0.000044 5 8 0 0.000002 -0.956970 -0.000060 6 1 0 1.380742 2.131394 0.000174 7 1 0 -1.380761 2.131385 0.000085 8 8 0 -2.223237 -0.670572 -0.000110 9 8 0 2.223244 -0.670567 0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3994124 2.4788302 1.7867338 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 177.0198441770 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\mkn112\Desktop\gaussian\diels alder 2\maleic2.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) = -0.121824234952 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -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= 26 RMS=2.67D-07 Max=1.21D-06 NDo= 30 LinEq1: Iter= 8 NonCon= 8 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 41.41 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 -- -1.56143 -1.46442 -1.39466 -1.28147 -0.99104 Alpha occ. eigenvalues -- -0.85099 -0.84154 -0.69441 -0.65604 -0.65402 Alpha occ. eigenvalues -- -0.61330 -0.57422 -0.56929 -0.56432 -0.47707 Alpha occ. eigenvalues -- -0.45212 -0.44339 -0.44185 Alpha virt. eigenvalues -- -0.05950 0.03455 0.03504 0.04415 0.06284 Alpha virt. eigenvalues -- 0.08132 0.11909 0.12557 0.13333 0.17667 Alpha virt. eigenvalues -- 0.20775 0.21024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687676 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153119 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153118 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.687676 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.252207 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809176 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 0.809176 0.000000 0.000000 8 O 0.000000 6.223927 0.000000 9 O 0.000000 0.000000 6.223926 Mulliken charges: 1 1 C 0.312324 2 C -0.153119 3 C -0.153118 4 C 0.312324 5 O -0.252207 6 H 0.190824 7 H 0.190824 8 O -0.223927 9 O -0.223926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312324 2 C 0.037705 3 C 0.037707 4 C 0.312324 5 O -0.252207 8 O -0.223927 9 O -0.223926 APT charges: 1 1 C 1.146939 2 C -0.227439 3 C -0.227433 4 C 1.146941 5 O -0.869063 6 H 0.204162 7 H 0.204163 8 O -0.689133 9 O -0.689130 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.146939 2 C -0.023277 3 C -0.023270 4 C 1.146941 5 O -0.869063 8 O -0.689133 9 O -0.689130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.5771 Z= 0.0003 Tot= 4.5771 N-N= 1.770198441770D+02 E-N=-3.014741885916D+02 KE=-2.375801679974D+01 Exact polarizability: 78.562 0.000 37.651 0.002 0.002 8.027 Approx polarizability: 71.448 0.000 28.180 0.002 0.001 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 --- -0.0228 -0.0171 -0.0008 3.6613 3.9256 4.3534 Low frequencies --- 155.7103 265.9163 382.7070 Diagonal vibrational polarizability: 11.9034965 7.3209579 5.1685589 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 -- 155.7102 265.9163 382.7070 Red. masses -- 15.8571 3.6763 13.5036 Frc consts -- 0.2265 0.1532 1.1653 IR Inten -- 1.0499 0.0000 23.8369 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 -- 522.1631 597.9079 696.9269 Red. masses -- 6.3632 3.2325 11.6599 Frc consts -- 1.0222 0.6809 3.3367 IR Inten -- 12.1056 3.3013 0.0836 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 -- 703.8517 761.3262 912.8895 Red. masses -- 3.6146 8.2800 1.5785 Frc consts -- 1.0550 2.8276 0.7751 IR Inten -- 0.0000 9.4758 116.2744 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 -- 976.9295 1051.6571 1086.1490 Red. masses -- 1.6994 2.3610 4.6977 Frc consts -- 0.9556 1.5385 3.2652 IR Inten -- 0.0000 22.5403 0.8008 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 -- 1098.0788 1198.9577 1300.7876 Red. masses -- 1.2380 5.0859 2.4855 Frc consts -- 0.8795 4.3075 2.4778 IR Inten -- 19.1083 274.3973 0.3361 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 -0.48 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 0.02 0.01 0.00 -0.06 -0.01 0.00 0.04 0.02 0.00 9 8 -0.02 0.01 0.00 -0.06 0.01 0.00 0.04 -0.02 0.00 16 17 18 A A A Frequencies -- 1383.7816 1771.5746 2113.1276 Red. masses -- 8.2057 8.1959 13.1811 Frc consts -- 9.2576 15.1553 34.6779 IR Inten -- 135.5328 3.7297 711.6427 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 -- 2195.3860 3240.4177 3252.6942 Red. masses -- 12.8634 1.0817 1.0972 Frc consts -- 36.5282 6.6921 6.8392 IR Inten -- 50.3261 112.7947 107.7523 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 -- 282.01670 728.061661010.07837 X 1.00000 0.00000 -0.00003 Y 0.00000 1.00000 -0.00006 Z 0.00003 0.00006 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30712 0.11896 0.08575 Rotational constants (GHZ): 6.39941 2.47883 1.78673 Zero-point vibrational energy 153534.4 (Joules/Mol) 36.69559 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.03 382.59 550.63 751.28 860.25 (Kelvin) 1002.72 1012.68 1095.38 1313.44 1405.58 1513.10 1562.72 1579.89 1725.03 1871.54 1990.95 2548.90 3040.32 3158.67 4662.23 4679.90 Zero-point correction= 0.058478 (Hartree/Particle) Thermal correction to Energy= 0.063631 Thermal correction to Enthalpy= 0.064576 Thermal correction to Gibbs Free Energy= 0.029328 Sum of electronic and zero-point Energies= -0.063346 Sum of electronic and thermal Energies= -0.058193 Sum of electronic and thermal Enthalpies= -0.057249 Sum of electronic and thermal Free Energies= -0.092496 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.929 18.001 74.185 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.831 Vibrational 38.152 12.040 7.696 Vibration 1 0.620 1.896 2.601 Vibration 2 0.672 1.736 1.623 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 0.323633D-13 -13.489947 -31.061751 Total V=0 0.255904D+14 13.408077 30.873238 Vib (Bot) 0.520608D-26 -26.283489 -60.519971 Vib (Bot) 1 0.130004D+01 0.113955 0.262392 Vib (Bot) 2 0.728279D+00 -0.137702 -0.317071 Vib (Bot) 3 0.471543D+00 -0.326479 -0.751746 Vib (Bot) 4 0.308512D+00 -0.510728 -1.175995 Vib (Bot) 5 0.250274D+00 -0.601584 -1.385198 Vib (V=0) 0.411656D+01 0.614534 1.415018 Vib (V=0) 1 0.189287D+01 0.277121 0.638095 Vib (V=0) 2 0.138340D+01 0.140947 0.324542 Vib (V=0) 3 0.118728D+01 0.074553 0.171664 Vib (V=0) 4 0.108752D+01 0.036437 0.083900 Vib (V=0) 5 0.105914D+01 0.024953 0.057457 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163022D+06 5.212245 12.001639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007314 -0.000026975 -0.000000049 2 6 -0.000002523 0.000072552 0.000000006 3 6 -0.000044136 -0.000061250 -0.000000001 4 6 0.000014943 0.000021365 -0.000000046 5 8 0.000021101 -0.000009687 0.000000096 6 1 -0.000000136 0.000000528 0.000000002 7 1 -0.000000531 -0.000000265 0.000000019 8 8 -0.000005052 -0.000036083 -0.000000018 9 8 0.000023648 0.000039815 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072552 RMS 0.000024677 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065986 RMS 0.000016559 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 0.01018 0.02073 0.02678 0.04407 Eigenvalues --- 0.05434 0.09036 0.09529 0.12228 0.16715 Eigenvalues --- 0.23835 0.29596 0.32988 0.36221 0.38111 Eigenvalues --- 0.39425 0.42058 0.51531 0.77565 1.19060 Eigenvalues --- 1.20349 Angle between quadratic step and forces= 41.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82978 -0.00002 0.00000 -0.00004 -0.00004 2.82975 R2 2.66309 -0.00002 0.00000 -0.00002 -0.00002 2.66307 R3 2.29890 -0.00005 0.00000 -0.00004 -0.00004 2.29886 R4 2.54876 -0.00007 0.00000 -0.00009 -0.00009 2.54867 R5 2.06075 0.00000 0.00000 0.00001 0.00001 2.06075 R6 2.82979 -0.00002 0.00000 -0.00004 -0.00004 2.82975 R7 2.06074 0.00000 0.00000 0.00001 0.00001 2.06075 R8 2.66308 -0.00002 0.00000 -0.00001 -0.00001 2.66307 R9 2.29889 -0.00003 0.00000 -0.00003 -0.00003 2.29886 A1 1.88964 -0.00001 0.00000 -0.00003 -0.00003 1.88961 A2 2.35076 0.00001 0.00000 0.00008 0.00008 2.35084 A3 2.04279 -0.00001 0.00000 -0.00005 -0.00005 2.04274 A4 1.88456 0.00001 0.00000 0.00002 0.00002 1.88458 A5 2.12319 0.00000 0.00000 -0.00001 -0.00001 2.12318 A6 2.27543 0.00000 0.00000 -0.00001 -0.00001 2.27542 A7 1.88455 0.00001 0.00000 0.00003 0.00003 1.88458 A8 2.27544 0.00000 0.00000 -0.00001 -0.00001 2.27542 A9 2.12320 0.00000 0.00000 -0.00002 -0.00002 2.12318 A10 1.88965 -0.00001 0.00000 -0.00004 -0.00004 1.88961 A11 2.35074 0.00002 0.00000 0.00010 0.00010 2.35084 A12 2.04280 -0.00001 0.00000 -0.00006 -0.00006 2.04274 A13 1.87638 0.00000 0.00000 0.00003 0.00003 1.87640 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-7.823755D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4975 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4092 -DE/DX = 0.0 ! ! 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) 1.4975 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4092 -DE/DX = 0.0 ! ! R9 R(4,8) 1.2165 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.2685 -DE/DX = 0.0 ! ! A2 A(2,1,9) 134.6884 -DE/DX = 0.0 ! ! A3 A(5,1,9) 117.0431 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9772 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.6501 -DE/DX = 0.0 ! ! A6 A(3,2,6) 130.3727 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.9768 -DE/DX = 0.0 ! ! A8 A(2,3,7) 130.3728 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.6504 -DE/DX = 0.0 ! ! A10 A(3,4,5) 108.2689 -DE/DX = 0.0 ! ! A11 A(3,4,8) 134.6874 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.0437 -DE/DX = 0.0 ! ! A13 A(1,5,4) 107.5086 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 180.0001 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 180.0001 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.0001 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -180.0001 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) -180.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D12 D(2,3,4,8) 179.9999 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) -180.0001 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) -0.0001 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) 0.0001 -DE/DX = 0.0 ! ! D16 D(8,4,5,1) 180.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RAM1|ZDO|C4H2O3|MKN112|18-Nov-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Tit le Card Required||0,1|C,0.8637309905,1.3296266844,0.302794536|C,2.3607 737379,1.3648523343,0.3028664558|C,2.7467536419,2.6571868147,0.3028233 28|C,1.5142300648,3.5076385954,0.3027221838|O,0.3906152649,2.657082240 6,0.3027059249|H,2.9546706036,0.4502619002,0.3029395213|H,3.7449491384 ,3.096270332,0.3028508497|O,1.3012819677,4.7053753697,0.3026558419|O,0 .0287914603,0.4448634587,0.3027969586||Version=EM64W-G09RevD.01|State= 1-A|HF=-0.1218242|RMSD=1.517e-009|RMSF=2.468e-005|ZeroPoint=0.0584781| Thermal=0.0636313|Dipole=1.7254703,-0.5153508,0.0001089|DipoleDeriv=1. 1000945,0.448807,0.0000094,0.3101015,1.8834884,-0.0000552,0.0000175,-0 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 18 11:31:29 2015.