Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5292. 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 28-Jan-2016 ****************************************** %chk=H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\CORRECT_butaD_ AM1_opt_freq.chk Default route: MaxDisk=10GB --------------------------------- # opt freq ram1 geom=connectivity --------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,116=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 -0.72474 0.57498 -0.0001 C 0.72474 0.57498 0.0001 H -1.18322 1.57683 -0.08781 H 1.18322 1.57683 0.08781 C -1.50305 -0.50572 0.09435 H -2.59842 -0.43442 0.08795 H -1.10591 -1.52515 0.18358 C 1.50305 -0.50572 -0.09434 H 2.59842 -0.43442 -0.08797 H 1.10591 -1.52515 -0.18359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 estimate D2E/DX2 ! ! R2 R(1,3) 1.1053 estimate D2E/DX2 ! ! R3 R(1,5) 1.3351 estimate D2E/DX2 ! ! R4 R(2,4) 1.1053 estimate D2E/DX2 ! ! R5 R(2,8) 1.3351 estimate D2E/DX2 ! ! R6 R(5,6) 1.0977 estimate D2E/DX2 ! ! R7 R(5,7) 1.0977 estimate D2E/DX2 ! ! R8 R(8,9) 1.0977 estimate D2E/DX2 ! ! R9 R(8,10) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.508 estimate D2E/DX2 ! ! A2 A(2,1,5) 125.657 estimate D2E/DX2 ! ! A3 A(3,1,5) 119.835 estimate D2E/DX2 ! ! A4 A(1,2,4) 114.508 estimate D2E/DX2 ! ! A5 A(1,2,8) 125.657 estimate D2E/DX2 ! ! A6 A(4,2,8) 119.835 estimate D2E/DX2 ! ! A7 A(1,5,6) 121.9186 estimate D2E/DX2 ! ! A8 A(1,5,7) 123.1319 estimate D2E/DX2 ! ! A9 A(6,5,7) 114.9495 estimate D2E/DX2 ! ! A10 A(2,8,9) 121.9186 estimate D2E/DX2 ! ! A11 A(2,8,10) 123.1319 estimate D2E/DX2 ! ! A12 A(9,8,10) 114.9495 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 10.0 estimate D2E/DX2 ! ! D2 D(3,1,2,8) -169.9997 estimate D2E/DX2 ! ! D3 D(5,1,2,4) -170.0003 estimate D2E/DX2 ! ! D4 D(5,1,2,8) 10.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -179.9995 estimate D2E/DX2 ! ! D6 D(2,1,5,7) -0.0002 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 0.0002 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 179.9995 estimate D2E/DX2 ! ! D9 D(1,2,8,9) 179.9995 estimate D2E/DX2 ! ! D10 D(1,2,8,10) 0.0002 estimate D2E/DX2 ! ! D11 D(4,2,8,9) -0.0002 estimate D2E/DX2 ! ! D12 D(4,2,8,10) -179.9995 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724743 0.574977 -0.000097 2 6 0 0.724743 0.574977 0.000100 3 1 0 -1.183217 1.576833 -0.087814 4 1 0 1.183217 1.576833 0.087809 5 6 0 -1.503045 -0.505718 0.094346 6 1 0 -2.598420 -0.434420 0.087951 7 1 0 -1.105906 -1.525150 0.183584 8 6 0 1.503045 -0.505718 -0.094344 9 1 0 2.598420 -0.434418 -0.087966 10 1 0 1.105906 -1.525149 -0.183591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449485 0.000000 3 H 1.105263 2.156792 0.000000 4 H 2.156792 1.105263 2.372941 0.000000 5 C 1.335132 2.477867 2.114827 3.398980 0.000000 6 H 2.130095 3.474192 2.465529 4.283213 1.097711 7 H 2.142326 2.792038 3.114792 3.856366 1.097690 8 C 2.477867 1.335132 3.398980 2.114827 3.012007 9 H 3.474192 2.130095 4.283212 2.465529 4.106135 10 H 2.792038 2.142326 3.856365 3.114792 2.814803 6 7 8 9 10 6 H 0.000000 7 H 1.851063 0.000000 8 C 4.106134 2.814803 0.000000 9 H 5.199817 3.871107 1.097711 0.000000 10 H 3.871106 2.242082 1.097690 1.851063 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723997 0.572790 0.032862 2 6 0 -0.723997 0.572789 -0.032864 3 1 0 1.178037 1.574645 0.141218 4 1 0 -1.178037 1.574645 -0.141210 5 6 0 1.505774 -0.507906 -0.026298 6 1 0 2.599740 -0.436607 0.029610 7 1 0 1.113076 -1.527337 -0.133400 8 6 0 -1.505774 -0.507906 0.026296 9 1 0 -2.599740 -0.436607 -0.029597 10 1 0 -1.113075 -1.527337 0.133405 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8332149 5.8741377 4.5921401 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9953232056 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.487929014580E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32711 -1.12549 -0.88791 -0.70144 -0.61920 Alpha occ. eigenvalues -- -0.55093 -0.51525 -0.45122 -0.43791 -0.43724 Alpha occ. eigenvalues -- -0.34419 Alpha virt. eigenvalues -- 0.01750 0.08424 0.14487 0.14562 0.15720 Alpha virt. eigenvalues -- 0.16955 0.18698 0.18959 0.20823 0.21072 Alpha virt. eigenvalues -- 0.21966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136462 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136462 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.880172 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880172 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.208065 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887365 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.887937 0.000000 0.000000 0.000000 8 C 0.000000 4.208065 0.000000 0.000000 9 H 0.000000 0.000000 0.887365 0.000000 10 H 0.000000 0.000000 0.000000 0.887937 Mulliken charges: 1 1 C -0.136462 2 C -0.136462 3 H 0.119828 4 H 0.119828 5 C -0.208065 6 H 0.112635 7 H 0.112063 8 C -0.208065 9 H 0.112635 10 H 0.112063 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016634 2 C -0.016634 5 C 0.016634 8 C 0.016634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0390 Z= 0.0000 Tot= 0.0390 N-N= 6.999532320559D+01 E-N=-1.116987708888D+02 KE=-1.339852562812D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278049 -0.000201828 -0.000598240 2 6 0.000278046 -0.000201737 0.000598133 3 1 0.000023401 0.000047475 0.000235972 4 1 -0.000023391 0.000047439 -0.000235571 5 6 0.000282291 0.000063049 -0.000169786 6 1 0.000002089 0.000023264 0.000075791 7 1 0.000095153 0.000068001 0.000154247 8 6 -0.000282302 0.000063194 0.000168020 9 1 -0.000002089 0.000023203 -0.000075078 10 1 -0.000095149 0.000067939 -0.000153489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598240 RMS 0.000214481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477389 RMS 0.000192889 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01434 0.02227 0.02227 0.02947 0.02947 Eigenvalues --- 0.02947 0.02947 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33107 0.33107 0.33936 0.33936 0.33939 Eigenvalues --- 0.33939 0.38312 0.58310 0.58310 RFO step: Lambda=-1.32625505D-05 EMin= 1.43416361D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00400256 RMS(Int)= 0.00001437 Iteration 2 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73913 -0.00012 0.00000 -0.00033 -0.00033 2.73880 R2 2.08864 0.00001 0.00000 0.00004 0.00004 2.08869 R3 2.52303 -0.00034 0.00000 -0.00059 -0.00059 2.52245 R4 2.08864 0.00001 0.00000 0.00004 0.00004 2.08869 R5 2.52303 -0.00034 0.00000 -0.00059 -0.00059 2.52245 R6 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 R7 2.07433 -0.00002 0.00000 -0.00005 -0.00005 2.07429 R8 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 R9 2.07433 -0.00002 0.00000 -0.00005 -0.00005 2.07429 A1 1.99854 0.00020 0.00000 0.00087 0.00086 1.99941 A2 2.19313 -0.00048 0.00000 -0.00217 -0.00218 2.19095 A3 2.09152 0.00027 0.00000 0.00130 0.00129 2.09280 A4 1.99854 0.00020 0.00000 0.00087 0.00086 1.99941 A5 2.19313 -0.00048 0.00000 -0.00217 -0.00218 2.19095 A6 2.09152 0.00027 0.00000 0.00130 0.00129 2.09280 A7 2.12788 0.00005 0.00000 0.00032 0.00032 2.12820 A8 2.14906 -0.00014 0.00000 -0.00086 -0.00087 2.14819 A9 2.00625 0.00009 0.00000 0.00054 0.00053 2.00678 A10 2.12788 0.00005 0.00000 0.00032 0.00032 2.12820 A11 2.14906 -0.00014 0.00000 -0.00086 -0.00087 2.14819 A12 2.00625 0.00009 0.00000 0.00054 0.00053 2.00678 D1 0.17453 -0.00018 0.00000 -0.00817 -0.00817 0.16636 D2 -2.96706 0.00000 0.00000 -0.00011 -0.00011 -2.96717 D3 -2.96706 0.00000 0.00000 -0.00010 -0.00010 -2.96716 D4 0.17453 0.00018 0.00000 0.00796 0.00796 0.18249 D5 -3.14158 -0.00016 0.00000 -0.00655 -0.00655 3.13505 D6 0.00000 0.00004 0.00000 0.00047 0.00047 0.00046 D7 0.00000 0.00003 0.00000 0.00192 0.00192 0.00192 D8 3.14158 0.00023 0.00000 0.00894 0.00894 -3.13266 D9 3.14158 -0.00016 0.00000 -0.00652 -0.00652 3.13506 D10 0.00000 0.00004 0.00000 0.00045 0.00045 0.00046 D11 0.00000 0.00003 0.00000 0.00193 0.00193 0.00193 D12 -3.14158 0.00023 0.00000 0.00891 0.00891 -3.13268 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.009376 0.001800 NO RMS Displacement 0.004006 0.001200 NO Predicted change in Energy=-6.627233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724650 0.575726 -0.003074 2 6 0 0.724650 0.575726 0.003066 3 1 0 -1.183657 1.577558 -0.088541 4 1 0 1.183656 1.577557 0.088542 5 6 0 -1.500806 -0.506020 0.092619 6 1 0 -2.596328 -0.436926 0.087775 7 1 0 -1.100945 -1.523815 0.187868 8 6 0 1.500806 -0.506019 -0.092629 9 1 0 2.596329 -0.436926 -0.087774 10 1 0 1.100945 -1.523814 -0.187875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449313 0.000000 3 H 1.105287 2.157241 0.000000 4 H 2.157242 1.105287 2.373927 0.000000 5 C 1.334822 2.476055 2.115348 3.398183 0.000000 6 H 2.130000 3.472972 2.466754 4.283273 1.097710 7 H 2.141525 2.788372 3.114764 3.853281 1.097665 8 C 2.476055 1.334822 3.398183 2.115348 3.007323 9 H 3.472972 2.130000 4.283274 2.466754 4.101686 10 H 2.788372 2.141525 3.853282 3.114764 2.807792 6 7 8 9 10 6 H 0.000000 7 H 1.851355 0.000000 8 C 4.101687 2.807792 0.000000 9 H 5.195624 3.863565 1.097710 0.000000 10 H 3.863566 2.233719 1.097665 1.851356 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723804 0.573389 0.035145 2 6 0 -0.723804 0.573389 -0.035144 3 1 0 1.178577 1.575221 0.140849 4 1 0 -1.178576 1.575220 -0.140854 5 6 0 1.503435 -0.508357 -0.026096 6 1 0 2.597669 -0.439263 0.027237 7 1 0 1.108182 -1.526152 -0.138954 8 6 0 -1.503435 -0.508356 0.026098 9 1 0 -2.597669 -0.439264 -0.027247 10 1 0 -1.108182 -1.526152 0.138950 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8035321 5.8885534 4.6000103 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0120597459 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\CORRECT_butaD_AM1_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.487891685646E-01 A.U. after 9 cycles NFock= 8 Conv=0.69D-08 -V/T= 1.0036 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 -0.000248312 0.000281833 0.000206690 2 6 0.000248319 0.000281755 -0.000206588 3 1 0.000030862 -0.000051009 -0.000074000 4 1 -0.000030881 -0.000050985 0.000073694 5 6 -0.000194482 -0.000171333 0.000271712 6 1 0.000004201 -0.000024844 -0.000141205 7 1 0.000003499 -0.000034611 -0.000076811 8 6 0.000194500 -0.000171449 -0.000270446 9 1 -0.000004203 -0.000024799 0.000140687 10 1 -0.000003503 -0.000034558 0.000076267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281833 RMS 0.000155140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000403439 RMS 0.000118397 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.73D-06 DEPred=-6.63D-06 R= 5.63D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 6.0000D-02 Trust test= 5.63D-01 RLast= 2.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01430 0.02227 0.02282 0.02861 0.02947 Eigenvalues --- 0.02947 0.04212 0.15796 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.20733 0.22000 Eigenvalues --- 0.33107 0.33145 0.33936 0.33936 0.33939 Eigenvalues --- 0.33951 0.39672 0.58310 0.61199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.59182250D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69520 0.30480 Iteration 1 RMS(Cart)= 0.00087658 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73880 0.00040 0.00010 0.00061 0.00070 2.73951 R2 2.08869 -0.00005 -0.00001 -0.00009 -0.00011 2.08858 R3 2.52245 0.00030 0.00018 0.00013 0.00031 2.52276 R4 2.08869 -0.00005 -0.00001 -0.00009 -0.00011 2.08858 R5 2.52245 0.00030 0.00018 0.00013 0.00031 2.52276 R6 2.07437 -0.00001 0.00000 -0.00001 -0.00001 2.07436 R7 2.07429 0.00003 0.00001 0.00004 0.00005 2.07434 R8 2.07437 -0.00001 0.00000 -0.00001 -0.00001 2.07436 R9 2.07429 0.00003 0.00001 0.00004 0.00005 2.07434 A1 1.99941 -0.00002 -0.00026 0.00025 -0.00001 1.99940 A2 2.19095 0.00003 0.00066 -0.00076 -0.00010 2.19085 A3 2.09280 0.00000 -0.00039 0.00050 0.00011 2.09292 A4 1.99941 -0.00002 -0.00026 0.00025 -0.00001 1.99940 A5 2.19095 0.00003 0.00066 -0.00076 -0.00010 2.19085 A6 2.09280 0.00000 -0.00039 0.00050 0.00011 2.09292 A7 2.12820 0.00001 -0.00010 0.00018 0.00008 2.12828 A8 2.14819 0.00000 0.00027 -0.00033 -0.00006 2.14812 A9 2.00678 -0.00001 -0.00016 0.00016 -0.00001 2.00678 A10 2.12820 0.00001 -0.00010 0.00018 0.00008 2.12828 A11 2.14819 0.00000 0.00027 -0.00033 -0.00006 2.14812 A12 2.00678 -0.00001 -0.00016 0.00016 -0.00001 2.00678 D1 0.16636 0.00010 0.00249 0.00029 0.00277 0.16914 D2 -2.96717 0.00002 0.00003 0.00094 0.00098 -2.96619 D3 -2.96716 0.00002 0.00003 0.00094 0.00097 -2.96619 D4 0.18249 -0.00006 -0.00243 0.00160 -0.00083 0.18167 D5 3.13505 0.00017 0.00200 0.00172 0.00372 3.13877 D6 0.00046 -0.00003 -0.00014 -0.00015 -0.00029 0.00017 D7 0.00192 0.00008 -0.00059 0.00241 0.00182 0.00375 D8 -3.13266 -0.00011 -0.00272 0.00054 -0.00218 -3.13485 D9 3.13506 0.00017 0.00199 0.00172 0.00370 3.13877 D10 0.00046 -0.00003 -0.00014 -0.00015 -0.00029 0.00017 D11 0.00193 0.00008 -0.00059 0.00241 0.00182 0.00375 D12 -3.13268 -0.00011 -0.00271 0.00055 -0.00217 -3.13485 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.002327 0.001800 NO RMS Displacement 0.000877 0.001200 YES Predicted change in Energy=-1.444219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724839 0.576013 -0.002272 2 6 0 0.724839 0.576014 0.002269 3 1 0 -1.183906 1.577679 -0.088622 4 1 0 1.183905 1.577679 0.088620 5 6 0 -1.500877 -0.505980 0.093850 6 1 0 -2.596413 -0.437390 0.086814 7 1 0 -1.100736 -1.523800 0.187968 8 6 0 1.500877 -0.505980 -0.093855 9 1 0 2.596413 -0.437389 -0.086819 10 1 0 1.100737 -1.523799 -0.187975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449685 0.000000 3 H 1.105229 2.157522 0.000000 4 H 2.157522 1.105229 2.374436 0.000000 5 C 1.334985 2.476471 2.115514 3.398488 0.000000 6 H 2.130190 3.473450 2.467074 4.283843 1.097704 7 H 2.141659 2.788624 3.114897 3.853391 1.097692 8 C 2.476471 1.334985 3.398488 2.115514 3.007617 9 H 3.473450 2.130190 4.283843 2.467074 4.101845 10 H 2.788624 2.141659 3.853391 3.114897 2.807806 6 7 8 9 10 6 H 0.000000 7 H 1.851369 0.000000 8 C 4.101845 2.807806 0.000000 9 H 5.195729 3.863252 1.097704 0.000000 10 H 3.863252 2.233342 1.097692 1.851369 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724012 0.573567 0.034686 2 6 0 -0.724012 0.573567 -0.034686 3 1 0 1.178757 1.575233 0.141481 4 1 0 -1.178757 1.575233 -0.141481 5 6 0 1.503573 -0.508426 -0.026634 6 1 0 2.597698 -0.439835 0.029392 7 1 0 1.108042 -1.526245 -0.138555 8 6 0 -1.503573 -0.508426 0.026634 9 1 0 -2.597698 -0.439835 -0.029392 10 1 0 -1.108042 -1.526245 0.138555 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7962792 5.8873184 4.5989218 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0082194648 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\CORRECT_butaD_AM1_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.487876962258E-01 A.U. after 9 cycles NFock= 8 Conv=0.30D-08 -V/T= 1.0036 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 -0.000043969 0.000047699 0.000029595 2 6 0.000043969 0.000047697 -0.000029604 3 1 0.000029220 -0.000034860 -0.000013666 4 1 -0.000029219 -0.000034858 0.000013673 5 6 -0.000013525 -0.000011767 -0.000015893 6 1 0.000012754 0.000000800 0.000001161 7 1 -0.000001485 -0.000001873 0.000016813 8 6 0.000013524 -0.000011764 0.000015892 9 1 -0.000012755 0.000000799 -0.000001156 10 1 0.000001486 -0.000001875 -0.000016813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047699 RMS 0.000023618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042662 RMS 0.000015011 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.47D-06 DEPred=-1.44D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-03 DXNew= 5.0454D-01 2.2224D-02 Trust test= 1.02D+00 RLast= 7.41D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01326 0.02227 0.02329 0.02727 0.02947 Eigenvalues --- 0.02947 0.04571 0.15743 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16042 0.20844 0.22000 Eigenvalues --- 0.32891 0.33107 0.33922 0.33936 0.33939 Eigenvalues --- 0.33955 0.39419 0.58310 0.60781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.52428882D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00591 -0.01281 0.00690 Iteration 1 RMS(Cart)= 0.00081211 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73951 0.00002 0.00001 0.00008 0.00009 2.73960 R2 2.08858 -0.00004 0.00000 -0.00014 -0.00014 2.08844 R3 2.52276 0.00001 0.00001 0.00003 0.00003 2.52279 R4 2.08858 -0.00004 0.00000 -0.00014 -0.00014 2.08844 R5 2.52276 0.00001 0.00001 0.00003 0.00003 2.52279 R6 2.07436 -0.00001 0.00000 -0.00004 -0.00004 2.07432 R7 2.07434 0.00000 0.00000 0.00001 0.00001 2.07435 R8 2.07436 -0.00001 0.00000 -0.00004 -0.00004 2.07432 R9 2.07434 0.00000 0.00000 0.00001 0.00001 2.07435 A1 1.99940 -0.00002 -0.00001 -0.00007 -0.00008 1.99932 A2 2.19085 0.00000 0.00001 -0.00004 -0.00002 2.19083 A3 2.09292 0.00001 -0.00001 0.00011 0.00010 2.09302 A4 1.99940 -0.00002 -0.00001 -0.00007 -0.00008 1.99932 A5 2.19085 0.00000 0.00001 -0.00004 -0.00002 2.19083 A6 2.09292 0.00001 -0.00001 0.00011 0.00010 2.09302 A7 2.12828 0.00000 0.00000 -0.00001 -0.00001 2.12827 A8 2.14812 0.00000 0.00001 0.00000 0.00001 2.14813 A9 2.00678 0.00000 0.00000 0.00001 0.00000 2.00678 A10 2.12828 0.00000 0.00000 -0.00001 -0.00001 2.12827 A11 2.14812 0.00000 0.00001 0.00000 0.00001 2.14813 A12 2.00678 0.00000 0.00000 0.00001 0.00000 2.00678 D1 0.16914 0.00002 0.00007 0.00144 0.00151 0.17065 D2 -2.96619 0.00002 0.00001 0.00123 0.00124 -2.96495 D3 -2.96619 0.00002 0.00001 0.00123 0.00124 -2.96495 D4 0.18167 0.00001 -0.00006 0.00102 0.00096 0.18263 D5 3.13877 0.00000 0.00007 0.00020 0.00027 3.13904 D6 0.00017 0.00002 0.00000 0.00064 0.00063 0.00081 D7 0.00375 0.00000 0.00000 -0.00002 -0.00002 0.00373 D8 -3.13485 0.00001 -0.00007 0.00042 0.00035 -3.13450 D9 3.13877 0.00000 0.00007 0.00020 0.00027 3.13904 D10 0.00017 0.00002 0.00000 0.00064 0.00064 0.00081 D11 0.00375 0.00000 0.00000 -0.00002 -0.00002 0.00373 D12 -3.13485 0.00001 -0.00007 0.00042 0.00035 -3.13450 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002624 0.001800 NO RMS Displacement 0.000812 0.001200 YES Predicted change in Energy=-6.836705D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724863 0.576010 -0.002407 2 6 0 0.724863 0.576010 0.002404 3 1 0 -1.183800 1.577581 -0.089595 4 1 0 1.183799 1.577581 0.089594 5 6 0 -1.500906 -0.505968 0.094094 6 1 0 -2.596421 -0.437412 0.086573 7 1 0 -1.100772 -1.523689 0.189357 8 6 0 1.500907 -0.505967 -0.094099 9 1 0 2.596421 -0.437411 -0.086578 10 1 0 1.100772 -1.523688 -0.189364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449734 0.000000 3 H 1.105156 2.157452 0.000000 4 H 2.157452 1.105156 2.374370 0.000000 5 C 1.335002 2.476516 2.115531 3.398358 0.000000 6 H 2.130181 3.473476 2.467130 4.283721 1.097683 7 H 2.141685 2.788661 3.114897 3.853193 1.097697 8 C 2.476516 1.335002 3.398358 2.115531 3.007706 9 H 3.473476 2.130181 4.283721 2.467130 4.101882 10 H 2.788661 2.141685 3.853192 3.114897 2.807995 6 7 8 9 10 6 H 0.000000 7 H 1.851359 0.000000 8 C 4.101882 2.807995 0.000000 9 H 5.195728 3.863337 1.097683 0.000000 10 H 3.863337 2.233881 1.097697 1.851359 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724028 0.573561 0.034860 2 6 0 -0.724028 0.573561 -0.034860 3 1 0 1.178600 1.575132 0.142512 4 1 0 -1.178600 1.575132 -0.142512 5 6 0 1.503614 -0.508416 -0.026795 6 1 0 2.597693 -0.439860 0.029773 7 1 0 1.108147 -1.526138 -0.139881 8 6 0 -1.503614 -0.508416 0.026795 9 1 0 -2.597693 -0.439860 -0.029773 10 1 0 -1.108147 -1.526138 0.139881 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7961106 5.8869681 4.5988565 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0079388671 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\CORRECT_butaD_AM1_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.487875911166E-01 A.U. after 8 cycles NFock= 7 Conv=0.51D-08 -V/T= 1.0036 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 0.000000790 -0.000019384 -0.000011431 2 6 -0.000000790 -0.000019384 0.000011431 3 1 0.000001847 0.000002915 -0.000015016 4 1 -0.000001846 0.000002915 0.000015022 5 6 0.000017274 0.000012598 0.000013235 6 1 -0.000001047 0.000001414 0.000001534 7 1 0.000000656 0.000002456 0.000000658 8 6 -0.000017275 0.000012603 -0.000013268 9 1 0.000001047 0.000001412 -0.000001521 10 1 -0.000000655 0.000002455 -0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019384 RMS 0.000009625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022047 RMS 0.000008920 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-07 DEPred=-6.84D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 2.74D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00348 0.02227 0.02410 0.02947 0.02947 Eigenvalues --- 0.03475 0.04585 0.15715 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16190 0.21035 0.22000 Eigenvalues --- 0.33107 0.33830 0.33936 0.33939 0.33950 Eigenvalues --- 0.36197 0.42278 0.58310 0.67812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.86515072D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.22776 -1.13184 -0.06298 -0.03293 Iteration 1 RMS(Cart)= 0.00252207 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73960 -0.00002 0.00017 -0.00005 0.00012 2.73972 R2 2.08844 0.00000 -0.00018 -0.00001 -0.00019 2.08825 R3 2.52279 -0.00002 0.00005 -0.00006 -0.00001 2.52278 R4 2.08844 0.00000 -0.00018 -0.00001 -0.00019 2.08825 R5 2.52279 -0.00002 0.00005 -0.00006 -0.00001 2.52278 R6 2.07432 0.00000 -0.00005 0.00000 -0.00005 2.07427 R7 2.07435 0.00000 0.00002 -0.00001 0.00001 2.07436 R8 2.07432 0.00000 -0.00005 0.00000 -0.00005 2.07427 R9 2.07435 0.00000 0.00002 -0.00001 0.00001 2.07436 A1 1.99932 0.00000 -0.00007 -0.00003 -0.00010 1.99922 A2 2.19083 -0.00001 -0.00011 -0.00007 -0.00018 2.19065 A3 2.09302 0.00001 0.00018 0.00010 0.00028 2.09330 A4 1.99932 0.00000 -0.00007 -0.00003 -0.00010 1.99922 A5 2.19083 -0.00001 -0.00011 -0.00007 -0.00018 2.19065 A6 2.09302 0.00001 0.00018 0.00010 0.00028 2.09330 A7 2.12827 0.00000 0.00000 -0.00001 -0.00001 2.12826 A8 2.14813 0.00000 -0.00002 -0.00002 -0.00004 2.14809 A9 2.00678 0.00000 0.00002 0.00002 0.00004 2.00682 A10 2.12827 0.00000 0.00000 -0.00001 -0.00001 2.12826 A11 2.14813 0.00000 -0.00002 -0.00002 -0.00004 2.14809 A12 2.00678 0.00000 0.00002 0.00002 0.00004 2.00682 D1 0.17065 0.00001 0.00185 0.00265 0.00450 0.17515 D2 -2.96495 0.00002 0.00161 0.00269 0.00430 -2.96066 D3 -2.96495 0.00002 0.00161 0.00269 0.00430 -2.96066 D4 0.18263 0.00002 0.00136 0.00274 0.00410 0.18673 D5 3.13904 0.00000 0.00047 0.00007 0.00054 3.13957 D6 0.00081 0.00000 0.00077 0.00002 0.00079 0.00160 D7 0.00373 0.00000 0.00022 0.00011 0.00033 0.00406 D8 -3.13450 0.00000 0.00051 0.00007 0.00058 -3.13392 D9 3.13904 0.00000 0.00047 0.00007 0.00054 3.13957 D10 0.00081 0.00000 0.00077 0.00002 0.00079 0.00160 D11 0.00373 0.00000 0.00021 0.00011 0.00033 0.00406 D12 -3.13450 0.00000 0.00051 0.00007 0.00058 -3.13392 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007721 0.001800 NO RMS Displacement 0.002522 0.001200 NO Predicted change in Energy=-1.399131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724891 0.575995 -0.003031 2 6 0 0.724891 0.575995 0.003027 3 1 0 -1.183599 1.577327 -0.092862 4 1 0 1.183598 1.577327 0.092861 5 6 0 -1.500833 -0.505912 0.095032 6 1 0 -2.596325 -0.437599 0.085948 7 1 0 -1.100570 -1.523288 0.193443 8 6 0 1.500833 -0.505911 -0.095037 9 1 0 2.596325 -0.437598 -0.085954 10 1 0 1.100570 -1.523287 -0.193450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449795 0.000000 3 H 1.105056 2.157358 0.000000 4 H 2.157358 1.105056 2.374472 0.000000 5 C 1.334999 2.476456 2.115614 3.397949 0.000000 6 H 2.130153 3.473431 2.467325 4.283433 1.097657 7 H 2.141664 2.788468 3.114912 3.852448 1.097702 8 C 2.476456 1.334999 3.397949 2.115615 3.007678 9 H 3.473431 2.130153 4.283432 2.467325 4.101723 10 H 2.788468 2.141664 3.852448 3.114912 2.808126 6 7 8 9 10 6 H 0.000000 7 H 1.851367 0.000000 8 C 4.101723 2.808126 0.000000 9 H 5.195495 3.863136 1.097657 0.000000 10 H 3.863136 2.234883 1.097702 1.851367 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724022 0.573532 0.035621 2 6 0 -0.724022 0.573532 -0.035621 3 1 0 1.178226 1.574864 0.145990 4 1 0 -1.178226 1.574864 -0.145990 5 6 0 1.503588 -0.508374 -0.027452 6 1 0 2.597564 -0.440061 0.030883 7 1 0 1.108155 -1.525750 -0.143762 8 6 0 -1.503588 -0.508374 0.027452 9 1 0 -2.597564 -0.440061 -0.030882 10 1 0 -1.108155 -1.525750 0.143762 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7953043 5.8868768 4.5993053 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0083953549 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\CORRECT_butaD_AM1_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.487873737161E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0036 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 0.000069092 -0.000078348 -0.000059511 2 6 -0.000069093 -0.000078340 0.000059514 3 1 -0.000039428 0.000048808 -0.000020437 4 1 0.000039428 0.000048804 0.000020449 5 6 0.000025753 0.000025728 0.000031979 6 1 -0.000018751 0.000000548 0.000012551 7 1 0.000000841 0.000003262 -0.000016085 8 6 -0.000025753 0.000025732 -0.000032042 9 1 0.000018752 0.000000546 -0.000012528 10 1 -0.000000842 0.000003261 0.000016111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078348 RMS 0.000038243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062254 RMS 0.000021462 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.17D-07 DEPred=-1.40D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 8.78D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00108 0.02227 0.02412 0.02947 0.02947 Eigenvalues --- 0.04555 0.04816 0.15905 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.17070 0.21408 0.22000 Eigenvalues --- 0.33107 0.33860 0.33936 0.33939 0.33952 Eigenvalues --- 0.38497 0.49829 0.58310 0.70907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.07492616D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.93587 -0.34104 -0.53068 -0.03006 -0.03410 Iteration 1 RMS(Cart)= 0.00515580 RMS(Int)= 0.00001205 Iteration 2 RMS(Cart)= 0.00001668 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 2.73972 -0.00004 0.00020 0.00008 0.00028 2.74000 R2 2.08825 0.00006 -0.00026 0.00003 -0.00024 2.08802 R3 2.52278 -0.00003 0.00001 0.00002 0.00003 2.52281 R4 2.08825 0.00006 -0.00026 0.00003 -0.00024 2.08802 R5 2.52278 -0.00003 0.00001 0.00002 0.00003 2.52281 R6 2.07427 0.00002 -0.00007 0.00001 -0.00006 2.07422 R7 2.07436 0.00000 0.00002 0.00001 0.00002 2.07438 R8 2.07427 0.00002 -0.00007 0.00001 -0.00006 2.07422 R9 2.07436 0.00000 0.00002 0.00001 0.00002 2.07438 A1 1.99922 0.00002 -0.00011 0.00001 -0.00011 1.99911 A2 2.19065 0.00000 -0.00026 -0.00007 -0.00033 2.19032 A3 2.09330 -0.00002 0.00038 0.00006 0.00044 2.09374 A4 1.99922 0.00002 -0.00011 0.00001 -0.00011 1.99911 A5 2.19065 0.00000 -0.00026 -0.00007 -0.00033 2.19032 A6 2.09330 -0.00002 0.00038 0.00006 0.00044 2.09374 A7 2.12826 0.00000 0.00000 0.00002 0.00003 2.12829 A8 2.14809 0.00000 -0.00007 -0.00004 -0.00010 2.14799 A9 2.00682 0.00000 0.00006 0.00001 0.00007 2.00690 A10 2.12826 0.00000 0.00000 0.00002 0.00003 2.12829 A11 2.14809 0.00000 -0.00007 -0.00004 -0.00010 2.14799 A12 2.00682 0.00000 0.00006 0.00001 0.00007 2.00690 D1 0.17515 0.00000 0.00501 0.00397 0.00898 0.18412 D2 -2.96066 0.00002 0.00482 0.00418 0.00899 -2.95166 D3 -2.96066 0.00002 0.00482 0.00418 0.00900 -2.95166 D4 0.18673 0.00003 0.00463 0.00439 0.00901 0.19574 D5 3.13957 -0.00002 0.00068 -0.00016 0.00052 3.14009 D6 0.00160 -0.00002 0.00112 -0.00007 0.00105 0.00264 D7 0.00406 0.00000 0.00048 0.00006 0.00054 0.00460 D8 -3.13392 -0.00001 0.00092 0.00015 0.00107 -3.13285 D9 3.13957 -0.00002 0.00068 -0.00016 0.00052 3.14009 D10 0.00160 -0.00002 0.00112 -0.00007 0.00105 0.00264 D11 0.00406 0.00000 0.00048 0.00006 0.00054 0.00460 D12 -3.13392 -0.00001 0.00092 0.00015 0.00107 -3.13285 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.015541 0.001800 NO RMS Displacement 0.005156 0.001200 NO Predicted change in Energy=-2.362186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724958 0.575919 -0.004486 2 6 0 0.724958 0.575920 0.004483 3 1 0 -1.183297 1.576782 -0.099725 4 1 0 1.183297 1.576783 0.099723 5 6 0 -1.500777 -0.505787 0.096923 6 1 0 -2.596239 -0.437933 0.084890 7 1 0 -1.100301 -1.522459 0.201666 8 6 0 1.500777 -0.505786 -0.096928 9 1 0 2.596239 -0.437932 -0.084896 10 1 0 1.100301 -1.522458 -0.201674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449944 0.000000 3 H 1.104931 2.157319 0.000000 4 H 2.157319 1.104931 2.374984 0.000000 5 C 1.335016 2.476395 2.115788 3.397257 0.000000 6 H 2.130159 3.473430 2.467705 4.283012 1.097628 7 H 2.141629 2.788126 3.114968 3.851040 1.097713 8 C 2.476395 1.335016 3.397257 2.115788 3.007808 9 H 3.473430 2.130159 4.283012 2.467705 4.101610 10 H 2.788126 2.141629 3.851040 3.114968 2.808628 6 7 8 9 10 6 H 0.000000 7 H 1.851395 0.000000 8 C 4.101610 2.808628 0.000000 9 H 5.195254 3.862994 1.097628 0.000000 10 H 3.862995 2.237260 1.097713 1.851395 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724010 0.573440 0.037334 2 6 0 -0.724010 0.573440 -0.037334 3 1 0 1.177562 1.574303 0.153246 4 1 0 -1.177562 1.574303 -0.153246 5 6 0 1.503628 -0.508266 -0.028813 6 1 0 2.597419 -0.440412 0.032851 7 1 0 1.108310 -1.524938 -0.151599 8 6 0 -1.503628 -0.508266 0.028813 9 1 0 -2.597419 -0.440412 -0.032851 10 1 0 -1.108310 -1.524938 0.151600 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7944608 5.8860139 4.5999167 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0081944421 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\CORRECT_butaD_AM1_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.487870783594E-01 A.U. after 10 cycles NFock= 9 Conv=0.16D-08 -V/T= 1.0036 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 0.000188306 -0.000178677 -0.000100413 2 6 -0.000188307 -0.000178662 0.000100427 3 1 -0.000087162 0.000099764 -0.000034068 4 1 0.000087163 0.000099757 0.000034082 5 6 0.000060662 0.000071231 0.000061389 6 1 -0.000036424 0.000000998 0.000022498 7 1 0.000001391 0.000006679 -0.000043941 8 6 -0.000060659 0.000071236 -0.000061499 9 1 0.000036425 0.000000996 -0.000022462 10 1 -0.000001393 0.000006678 0.000043988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188307 RMS 0.000086610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129460 RMS 0.000049147 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.95D-07 DEPred=-2.36D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.82D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00062 0.02227 0.02431 0.02947 0.02947 Eigenvalues --- 0.04223 0.05407 0.15878 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.17575 0.21283 0.22000 Eigenvalues --- 0.33107 0.33867 0.33936 0.33939 0.33956 Eigenvalues --- 0.39564 0.53823 0.58310 0.84164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.57403183D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.17896 -0.99108 -1.57962 1.32467 0.06707 Iteration 1 RMS(Cart)= 0.00767171 RMS(Int)= 0.00002606 Iteration 2 RMS(Cart)= 0.00003887 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74000 -0.00013 0.00018 -0.00008 0.00010 2.74010 R2 2.08802 0.00013 -0.00011 -0.00001 -0.00012 2.08789 R3 2.52281 -0.00008 -0.00003 -0.00002 -0.00005 2.52277 R4 2.08802 0.00013 -0.00011 -0.00001 -0.00012 2.08789 R5 2.52281 -0.00008 -0.00003 -0.00002 -0.00005 2.52277 R6 2.07422 0.00004 -0.00002 -0.00001 -0.00003 2.07418 R7 2.07438 -0.00001 0.00001 0.00001 0.00002 2.07439 R8 2.07422 0.00004 -0.00002 -0.00001 -0.00003 2.07418 R9 2.07438 -0.00001 0.00001 0.00001 0.00002 2.07439 A1 1.99911 0.00004 -0.00003 0.00004 0.00000 1.99912 A2 2.19032 0.00000 -0.00038 -0.00005 -0.00043 2.18989 A3 2.09374 -0.00004 0.00042 0.00001 0.00042 2.09416 A4 1.99911 0.00004 -0.00003 0.00004 0.00000 1.99911 A5 2.19032 0.00000 -0.00038 -0.00005 -0.00043 2.18989 A6 2.09374 -0.00004 0.00042 0.00001 0.00042 2.09416 A7 2.12829 0.00001 0.00005 0.00002 0.00007 2.12836 A8 2.14799 -0.00001 -0.00014 -0.00003 -0.00017 2.14782 A9 2.00690 0.00000 0.00009 0.00001 0.00010 2.00700 A10 2.12829 0.00001 0.00005 0.00002 0.00007 2.12836 A11 2.14799 -0.00001 -0.00014 -0.00003 -0.00017 2.14782 A12 2.00690 0.00000 0.00009 0.00001 0.00010 2.00700 D1 0.18412 -0.00001 0.00914 0.00446 0.01360 0.19772 D2 -2.95166 0.00001 0.00963 0.00431 0.01394 -2.93772 D3 -2.95166 0.00001 0.00963 0.00431 0.01394 -2.93772 D4 0.19574 0.00003 0.01012 0.00416 0.01428 0.21002 D5 3.14009 -0.00003 0.00009 -0.00013 -0.00005 3.14004 D6 0.00264 -0.00005 0.00052 -0.00003 0.00049 0.00314 D7 0.00460 -0.00001 0.00060 -0.00029 0.00031 0.00491 D8 -3.13285 -0.00003 0.00103 -0.00018 0.00085 -3.13200 D9 3.14009 -0.00003 0.00009 -0.00013 -0.00004 3.14004 D10 0.00264 -0.00005 0.00052 -0.00003 0.00049 0.00314 D11 0.00460 -0.00001 0.00060 -0.00029 0.00031 0.00491 D12 -3.13285 -0.00003 0.00103 -0.00018 0.00085 -3.13200 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.022363 0.001800 NO RMS Displacement 0.007672 0.001200 NO Predicted change in Energy=-1.188234D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724966 0.575687 -0.006862 2 6 0 0.724966 0.575687 0.006859 3 1 0 -1.182903 1.575836 -0.110398 4 1 0 1.182903 1.575836 0.110397 5 6 0 -1.500704 -0.505546 0.099759 6 1 0 -2.596134 -0.438272 0.083752 7 1 0 -1.100029 -1.521182 0.213500 8 6 0 1.500704 -0.505545 -0.099764 9 1 0 2.596134 -0.438272 -0.083757 10 1 0 1.100030 -1.521181 -0.213508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449996 0.000000 3 H 1.104865 2.157316 0.000000 4 H 2.157316 1.104865 2.376087 0.000000 5 C 1.334991 2.476146 2.115967 3.396176 0.000000 6 H 2.130163 3.473288 2.468106 4.282343 1.097611 7 H 2.141516 2.787501 3.115012 3.848887 1.097722 8 C 2.476146 1.334991 3.396176 2.115967 3.008032 9 H 3.473288 2.130163 4.282343 2.468106 4.101498 10 H 2.787502 2.141516 3.848887 3.115012 2.809531 6 7 8 9 10 6 H 0.000000 7 H 1.851448 0.000000 8 C 4.101498 2.809531 0.000000 9 H 5.194970 3.862988 1.097611 0.000000 10 H 3.862989 2.241114 1.097722 1.851447 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723890 0.573205 0.040074 2 6 0 -0.723890 0.573205 -0.040074 3 1 0 1.176602 1.573354 0.164486 4 1 0 -1.176602 1.573354 -0.164486 5 6 0 1.503699 -0.508028 -0.030890 6 1 0 2.597245 -0.440754 0.035297 7 1 0 1.108657 -1.523663 -0.162872 8 6 0 -1.503699 -0.508028 0.030890 9 1 0 -2.597245 -0.440754 -0.035297 10 1 0 -1.108657 -1.523663 0.162873 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7969092 5.8847202 4.6011459 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0086753070 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\CORRECT_butaD_AM1_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.487865384322E-01 A.U. after 10 cycles NFock= 9 Conv=0.22D-08 -V/T= 1.0036 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 0.000220998 -0.000197233 -0.000113686 2 6 -0.000220999 -0.000197218 0.000113711 3 1 -0.000112035 0.000122759 -0.000040713 4 1 0.000112035 0.000122751 0.000040713 5 6 0.000050248 0.000071126 0.000084505 6 1 -0.000045358 -0.000000991 0.000022018 7 1 0.000002229 0.000004335 -0.000059957 8 6 -0.000050244 0.000071123 -0.000084569 9 1 0.000045360 -0.000000990 -0.000022007 10 1 -0.000002233 0.000004337 0.000059985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220999 RMS 0.000100279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161375 RMS 0.000055858 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.40D-07 DEPred=-1.19D-07 R= 4.54D+00 Trust test= 4.54D+00 RLast= 2.79D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.00026 0.02228 0.02427 0.02947 0.02947 Eigenvalues --- 0.04149 0.05679 0.15866 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.17973 0.21332 0.22000 Eigenvalues --- 0.33107 0.33874 0.33936 0.33939 0.33958 Eigenvalues --- 0.39621 0.56113 0.58310 0.75990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.48207818D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.46290 -3.83743 -2.05140 1.62724 0.79870 Iteration 1 RMS(Cart)= 0.01925137 RMS(Int)= 0.00016165 Iteration 2 RMS(Cart)= 0.00025607 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74010 -0.00012 -0.00012 0.00012 0.00000 2.74010 R2 2.08789 0.00016 0.00023 -0.00001 0.00022 2.08811 R3 2.52277 -0.00006 -0.00019 0.00007 -0.00011 2.52265 R4 2.08789 0.00016 0.00023 -0.00001 0.00022 2.08811 R5 2.52277 -0.00006 -0.00019 0.00007 -0.00011 2.52265 R6 2.07418 0.00004 0.00006 -0.00002 0.00004 2.07423 R7 2.07439 -0.00001 0.00002 0.00002 0.00004 2.07443 R8 2.07418 0.00004 0.00006 -0.00002 0.00004 2.07423 R9 2.07439 -0.00001 0.00002 0.00002 0.00004 2.07443 A1 1.99912 0.00005 0.00037 0.00006 0.00043 1.99955 A2 2.18989 0.00001 -0.00092 0.00001 -0.00092 2.18898 A3 2.09416 -0.00006 0.00054 -0.00007 0.00047 2.09464 A4 1.99911 0.00005 0.00037 0.00006 0.00043 1.99955 A5 2.18989 0.00001 -0.00092 0.00001 -0.00092 2.18898 A6 2.09416 -0.00006 0.00054 -0.00007 0.00047 2.09464 A7 2.12836 0.00001 0.00025 0.00004 0.00029 2.12865 A8 2.14782 -0.00001 -0.00046 -0.00004 -0.00050 2.14732 A9 2.00700 0.00000 0.00021 0.00000 0.00021 2.00721 A10 2.12836 0.00001 0.00025 0.00004 0.00029 2.12865 A11 2.14782 -0.00001 -0.00046 -0.00004 -0.00050 2.14732 A12 2.00700 0.00000 0.00021 0.00000 0.00021 2.00721 D1 0.19772 -0.00001 0.03161 0.00319 0.03480 0.23252 D2 -2.93772 0.00001 0.03348 0.00280 0.03627 -2.90145 D3 -2.93772 0.00001 0.03348 0.00280 0.03627 -2.90145 D4 0.21002 0.00003 0.03535 0.00240 0.03775 0.24777 D5 3.14004 -0.00003 -0.00187 0.00036 -0.00151 3.13854 D6 0.00314 -0.00006 -0.00111 -0.00026 -0.00138 0.00176 D7 0.00491 -0.00001 0.00010 -0.00005 0.00005 0.00495 D8 -3.13200 -0.00004 0.00085 -0.00068 0.00017 -3.13182 D9 3.14004 -0.00003 -0.00186 0.00036 -0.00151 3.13854 D10 0.00314 -0.00006 -0.00112 -0.00026 -0.00138 0.00176 D11 0.00491 -0.00001 0.00010 -0.00006 0.00005 0.00495 D12 -3.13200 -0.00004 0.00085 -0.00067 0.00017 -3.13182 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.054235 0.001800 NO RMS Displacement 0.019255 0.001200 NO Predicted change in Energy=-5.855054D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724878 0.574790 -0.013206 2 6 0 0.724878 0.574790 0.013202 3 1 0 -1.182058 1.572969 -0.138125 4 1 0 1.182057 1.572969 0.138124 5 6 0 -1.500862 -0.504753 0.107108 6 1 0 -2.596217 -0.438739 0.081802 7 1 0 -1.100065 -1.517744 0.242200 8 6 0 1.500862 -0.504753 -0.107114 9 1 0 2.596217 -0.438738 -0.081806 10 1 0 1.100066 -1.517743 -0.242208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449997 0.000000 3 H 1.104980 2.157699 0.000000 4 H 2.157699 1.104980 2.380200 0.000000 5 C 1.334930 2.475510 2.116295 3.393516 0.000000 6 H 2.130300 3.472984 2.468843 4.280829 1.097634 7 H 2.141190 2.785957 3.115104 3.843361 1.097742 8 C 2.475510 1.334930 3.393516 2.116295 3.009358 9 H 3.472984 2.130300 4.280830 2.468843 4.101963 10 H 2.785957 2.141190 3.843361 3.115104 2.813005 6 7 8 9 10 6 H 0.000000 7 H 1.851607 0.000000 8 C 4.101963 2.813005 0.000000 9 H 5.195011 3.864161 1.097634 0.000000 10 H 3.864161 2.252827 1.097742 1.851607 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723451 0.572343 0.047346 2 6 0 -0.723451 0.572343 -0.047345 3 1 0 1.174236 1.570522 0.193670 4 1 0 -1.174236 1.570522 -0.193670 5 6 0 1.504242 -0.507200 -0.036271 6 1 0 2.597188 -0.441186 0.040620 7 1 0 1.110256 -1.520190 -0.190100 8 6 0 -1.504242 -0.507200 0.036271 9 1 0 -2.597188 -0.441186 -0.040621 10 1 0 -1.110257 -1.520190 0.190100 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8117577 5.8789377 4.6037813 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0077061255 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\CORRECT_butaD_AM1_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.487854358076E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0036 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 0.000092099 -0.000082300 -0.000036459 2 6 -0.000092098 -0.000082288 0.000036464 3 1 -0.000045978 0.000049859 -0.000017449 4 1 0.000045978 0.000049854 0.000017446 5 6 0.000021938 0.000032161 0.000037508 6 1 -0.000017410 -0.000000728 0.000006790 7 1 0.000005522 0.000001005 -0.000031164 8 6 -0.000021934 0.000032155 -0.000037499 9 1 0.000017410 -0.000000725 -0.000006803 10 1 -0.000005525 0.000001007 0.000031166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092099 RMS 0.000041443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066035 RMS 0.000024660 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.10D-06 DEPred=-5.86D-07 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 7.27D-02 DXNew= 5.0454D-01 2.1798D-01 Trust test= 1.88D+00 RLast= 7.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 0 1 1 0 Eigenvalues --- 0.00037 0.02228 0.02418 0.02947 0.02947 Eigenvalues --- 0.03937 0.05267 0.15746 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.17408 0.20537 0.22000 Eigenvalues --- 0.33107 0.33871 0.33936 0.33939 0.33957 Eigenvalues --- 0.39598 0.48574 0.58310 0.67274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.99296908D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10448 -0.62694 -0.24183 1.02033 -0.25604 Iteration 1 RMS(Cart)= 0.00527480 RMS(Int)= 0.00001255 Iteration 2 RMS(Cart)= 0.00001755 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 2.74010 -0.00006 -0.00024 0.00003 -0.00021 2.73989 R2 2.08811 0.00007 0.00022 0.00000 0.00022 2.08833 R3 2.52265 -0.00003 -0.00001 0.00000 -0.00001 2.52264 R4 2.08811 0.00007 0.00022 0.00000 0.00022 2.08833 R5 2.52265 -0.00003 -0.00001 0.00000 -0.00001 2.52264 R6 2.07423 0.00002 0.00005 0.00000 0.00005 2.07428 R7 2.07443 0.00000 -0.00002 0.00001 -0.00001 2.07442 R8 2.07423 0.00002 0.00005 0.00000 0.00005 2.07428 R9 2.07443 0.00000 -0.00002 0.00001 -0.00001 2.07442 A1 1.99955 0.00003 0.00010 0.00003 0.00012 1.99967 A2 2.18898 -0.00001 0.00034 -0.00008 0.00026 2.18923 A3 2.09464 -0.00002 -0.00043 0.00005 -0.00038 2.09426 A4 1.99955 0.00003 0.00010 0.00003 0.00012 1.99967 A5 2.18898 -0.00001 0.00034 -0.00008 0.00026 2.18923 A6 2.09464 -0.00002 -0.00043 0.00005 -0.00038 2.09426 A7 2.12865 0.00001 -0.00003 0.00002 0.00000 2.12865 A8 2.14732 -0.00001 0.00011 -0.00004 0.00006 2.14738 A9 2.00721 0.00000 -0.00008 0.00002 -0.00006 2.00715 A10 2.12865 0.00001 -0.00003 0.00002 0.00000 2.12865 A11 2.14732 -0.00001 0.00011 -0.00004 0.00006 2.14738 A12 2.00721 0.00000 -0.00008 0.00002 -0.00006 2.00715 D1 0.23252 -0.00001 -0.00918 0.00007 -0.00910 0.22341 D2 -2.90145 0.00000 -0.00927 0.00007 -0.00920 -2.91065 D3 -2.90145 0.00000 -0.00927 0.00007 -0.00920 -2.91065 D4 0.24777 0.00000 -0.00936 0.00006 -0.00929 0.23848 D5 3.13854 -0.00001 -0.00039 -0.00001 -0.00040 3.13814 D6 0.00176 -0.00003 -0.00100 -0.00004 -0.00104 0.00072 D7 0.00495 0.00000 -0.00049 -0.00001 -0.00050 0.00445 D8 -3.13182 -0.00002 -0.00109 -0.00005 -0.00114 -3.13296 D9 3.13854 -0.00001 -0.00039 -0.00001 -0.00040 3.13814 D10 0.00176 -0.00003 -0.00100 -0.00004 -0.00104 0.00072 D11 0.00495 0.00000 -0.00049 -0.00001 -0.00050 0.00445 D12 -3.13182 -0.00002 -0.00109 -0.00005 -0.00114 -3.13296 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.015871 0.001800 NO RMS Displacement 0.005275 0.001200 NO Predicted change in Energy=-2.051685D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724849 0.575017 -0.011693 2 6 0 0.724849 0.575017 0.011690 3 1 0 -1.182535 1.573765 -0.131123 4 1 0 1.182534 1.573765 0.131121 5 6 0 -1.500774 -0.504939 0.105194 6 1 0 -2.596199 -0.438573 0.082814 7 1 0 -1.099932 -1.518747 0.233802 8 6 0 1.500774 -0.504938 -0.105199 9 1 0 2.596199 -0.438572 -0.082819 10 1 0 1.099933 -1.518746 -0.233809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449887 0.000000 3 H 1.105096 2.157778 0.000000 4 H 2.157778 1.105096 2.379564 0.000000 5 C 1.334925 2.475570 2.116160 3.394382 0.000000 6 H 2.130316 3.473008 2.468546 4.281432 1.097662 7 H 2.141215 2.786217 3.115064 3.844974 1.097735 8 C 2.475570 1.334925 3.394382 2.116160 3.008913 9 H 3.473008 2.130316 4.281432 2.468546 4.101822 10 H 2.786217 2.141215 3.844974 3.115064 2.811833 6 7 8 9 10 6 H 0.000000 7 H 1.851591 0.000000 8 C 4.101822 2.811833 0.000000 9 H 5.195039 3.863731 1.097662 0.000000 10 H 3.863731 2.249015 1.097735 1.851591 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723510 0.572556 0.045570 2 6 0 -0.723510 0.572556 -0.045570 3 1 0 1.175110 1.571304 0.186270 4 1 0 -1.175110 1.571304 -0.186270 5 6 0 1.504051 -0.507400 -0.034910 6 1 0 2.597232 -0.441033 0.038663 7 1 0 1.109661 -1.521208 -0.182121 8 6 0 -1.504051 -0.507400 0.034910 9 1 0 -2.597232 -0.441033 -0.038664 10 1 0 -1.109661 -1.521208 0.182121 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8088199 5.8808543 4.6032861 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0083762157 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\CORRECT_butaD_AM1_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.487853655778E-01 A.U. after 9 cycles NFock= 8 Conv=0.82D-08 -V/T= 1.0036 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 0.000004184 0.000004293 -0.000005649 2 6 -0.000004185 0.000004295 0.000005650 3 1 -0.000000978 -0.000001455 -0.000000134 4 1 0.000000978 -0.000001456 0.000000135 5 6 -0.000008311 -0.000001711 0.000001480 6 1 0.000000467 -0.000000197 0.000000698 7 1 -0.000002545 -0.000000929 0.000001433 8 6 0.000008312 -0.000001711 -0.000001490 9 1 -0.000000467 -0.000000198 -0.000000694 10 1 0.000002545 -0.000000930 -0.000001429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008312 RMS 0.000003218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013390 RMS 0.000005038 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -7.02D-08 DEPred=-2.05D-07 R= 3.42D-01 Trust test= 3.42D-01 RLast= 1.86D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 0 1 1 0 Eigenvalues --- 0.00037 0.02228 0.02327 0.02532 0.02947 Eigenvalues --- 0.02947 0.04801 0.15169 0.15976 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.21687 0.22000 Eigenvalues --- 0.33107 0.33556 0.33936 0.33939 0.33948 Eigenvalues --- 0.34758 0.40738 0.58310 0.64603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.91807163D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.63871 0.49922 -0.33532 0.09797 0.09942 Iteration 1 RMS(Cart)= 0.00253228 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73989 0.00001 0.00003 0.00000 0.00003 2.73991 R2 2.08833 0.00000 0.00000 -0.00001 -0.00001 2.08832 R3 2.52264 0.00001 -0.00001 0.00000 -0.00001 2.52264 R4 2.08833 0.00000 0.00000 -0.00001 -0.00001 2.08832 R5 2.52264 0.00001 -0.00001 0.00000 -0.00001 2.52264 R6 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 R7 2.07442 0.00000 0.00000 0.00000 0.00001 2.07442 R8 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 R9 2.07442 0.00000 0.00000 0.00000 0.00001 2.07442 A1 1.99967 -0.00001 0.00002 0.00000 0.00002 1.99969 A2 2.18923 0.00001 -0.00010 0.00000 -0.00010 2.18913 A3 2.09426 -0.00001 0.00008 0.00000 0.00008 2.09433 A4 1.99967 -0.00001 0.00002 0.00000 0.00002 1.99969 A5 2.18923 0.00001 -0.00010 0.00000 -0.00010 2.18913 A6 2.09426 -0.00001 0.00008 0.00000 0.00008 2.09433 A7 2.12865 0.00000 0.00003 0.00000 0.00003 2.12868 A8 2.14738 0.00000 -0.00005 0.00000 -0.00005 2.14733 A9 2.00715 0.00000 0.00002 0.00000 0.00002 2.00717 A10 2.12865 0.00000 0.00003 0.00000 0.00003 2.12868 A11 2.14738 0.00000 -0.00005 0.00000 -0.00005 2.14733 A12 2.00715 0.00000 0.00002 0.00000 0.00002 2.00717 D1 0.22341 0.00000 0.00451 0.00001 0.00452 0.22794 D2 -2.91065 0.00000 0.00468 0.00001 0.00469 -2.90596 D3 -2.91065 0.00000 0.00468 0.00001 0.00469 -2.90596 D4 0.23848 0.00000 0.00485 0.00001 0.00486 0.24334 D5 3.13814 0.00000 -0.00011 0.00000 -0.00011 3.13803 D6 0.00072 0.00000 -0.00002 -0.00001 -0.00003 0.00069 D7 0.00445 0.00000 0.00007 0.00000 0.00007 0.00452 D8 -3.13296 0.00000 0.00016 -0.00001 0.00015 -3.13282 D9 3.13814 0.00000 -0.00011 0.00000 -0.00011 3.13803 D10 0.00072 0.00000 -0.00002 -0.00001 -0.00003 0.00069 D11 0.00445 0.00000 0.00007 0.00000 0.00007 0.00452 D12 -3.13296 0.00000 0.00016 -0.00001 0.00015 -3.13282 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007254 0.001800 NO RMS Displacement 0.002532 0.001200 NO Predicted change in Energy=-2.702283D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724842 0.574880 -0.012501 2 6 0 0.724842 0.574880 0.012498 3 1 0 -1.182375 1.573359 -0.134697 4 1 0 1.182374 1.573359 0.134696 5 6 0 -1.500834 -0.504831 0.106154 6 1 0 -2.596238 -0.438600 0.082507 7 1 0 -1.100024 -1.518286 0.237641 8 6 0 1.500834 -0.504830 -0.106159 9 1 0 2.596238 -0.438599 -0.082512 10 1 0 1.100025 -1.518285 -0.237648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449900 0.000000 3 H 1.105091 2.157800 0.000000 4 H 2.157800 1.105091 2.380044 0.000000 5 C 1.334922 2.475517 2.116199 3.394008 0.000000 6 H 2.130327 3.472984 2.468637 4.281193 1.097659 7 H 2.141186 2.786067 3.115073 3.844243 1.097738 8 C 2.475517 1.334922 3.394008 2.116199 3.009167 9 H 3.472984 2.130327 4.281193 2.468637 4.101949 10 H 2.786067 2.141186 3.844243 3.115073 2.812429 6 7 8 9 10 6 H 0.000000 7 H 1.851605 0.000000 8 C 4.101949 2.812429 0.000000 9 H 5.195098 3.864011 1.097659 0.000000 10 H 3.864011 2.250804 1.097738 1.851605 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723457 0.572429 0.046504 2 6 0 -0.723457 0.572429 -0.046504 3 1 0 1.174750 1.570907 0.190038 4 1 0 -1.174750 1.570907 -0.190038 5 6 0 1.504162 -0.507282 -0.035604 6 1 0 2.597250 -0.441051 0.039426 7 1 0 1.109966 -1.520737 -0.185757 8 6 0 -1.504162 -0.507282 0.035604 9 1 0 -2.597250 -0.441051 -0.039426 10 1 0 -1.109966 -1.520737 0.185757 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8112503 5.8798324 4.6035240 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0080186971 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\CORRECT_butaD_AM1_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.487853390702E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 1.0036 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 0.000000843 0.000000626 -0.000000394 2 6 -0.000000843 0.000000628 0.000000397 3 1 -0.000000269 -0.000000011 -0.000000067 4 1 0.000000269 -0.000000011 0.000000066 5 6 -0.000001775 -0.000000463 -0.000000084 6 1 0.000000069 -0.000000006 0.000000073 7 1 -0.000000344 -0.000000147 0.000000486 8 6 0.000001775 -0.000000464 0.000000084 9 1 -0.000000069 -0.000000006 -0.000000076 10 1 0.000000344 -0.000000147 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002491 RMS 0.000000949 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.65D-08 DEPred=-2.70D-08 R= 9.81D-01 Trust test= 9.81D-01 RLast= 9.39D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 0 0 0 1 1 0 Eigenvalues --- 0.00038 0.02228 0.02357 0.02553 0.02947 Eigenvalues --- 0.02947 0.04875 0.15249 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16060 0.22000 0.22535 Eigenvalues --- 0.33107 0.33576 0.33936 0.33939 0.33948 Eigenvalues --- 0.34831 0.40583 0.58310 0.64408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.61562227D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.08393 -0.11950 0.05257 -0.03761 0.02060 Iteration 1 RMS(Cart)= 0.00056931 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73991 0.00000 0.00001 0.00000 0.00001 2.73992 R2 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 R3 2.52264 0.00000 0.00000 0.00000 0.00000 2.52264 R4 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 R5 2.52264 0.00000 0.00000 0.00000 0.00000 2.52264 R6 2.07428 0.00000 0.00000 0.00000 0.00000 2.07427 R7 2.07442 0.00000 0.00000 0.00000 0.00000 2.07443 R8 2.07428 0.00000 0.00000 0.00000 0.00000 2.07427 R9 2.07442 0.00000 0.00000 0.00000 0.00000 2.07443 A1 1.99969 0.00000 0.00000 0.00000 0.00000 1.99970 A2 2.18913 0.00000 -0.00002 0.00000 -0.00002 2.18911 A3 2.09433 0.00000 0.00002 0.00000 0.00002 2.09435 A4 1.99969 0.00000 0.00000 0.00000 0.00000 1.99970 A5 2.18913 0.00000 -0.00002 0.00000 -0.00002 2.18911 A6 2.09433 0.00000 0.00002 0.00000 0.00002 2.09435 A7 2.12868 0.00000 0.00001 0.00000 0.00001 2.12868 A8 2.14733 0.00000 -0.00001 0.00000 -0.00001 2.14732 A9 2.00717 0.00000 0.00001 0.00000 0.00001 2.00718 A10 2.12868 0.00000 0.00001 0.00000 0.00001 2.12868 A11 2.14733 0.00000 -0.00001 0.00000 -0.00001 2.14732 A12 2.00717 0.00000 0.00001 0.00000 0.00001 2.00718 D1 0.22794 0.00000 0.00102 0.00000 0.00102 0.22895 D2 -2.90596 0.00000 0.00105 0.00000 0.00105 -2.90491 D3 -2.90596 0.00000 0.00105 0.00000 0.00105 -2.90491 D4 0.24334 0.00000 0.00109 0.00000 0.00108 0.24442 D5 3.13803 0.00000 -0.00002 0.00000 -0.00002 3.13801 D6 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D7 0.00452 0.00000 0.00002 0.00000 0.00002 0.00454 D8 -3.13282 0.00000 0.00004 0.00000 0.00004 -3.13278 D9 3.13803 0.00000 -0.00002 0.00000 -0.00002 3.13801 D10 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D11 0.00452 0.00000 0.00002 0.00000 0.00002 0.00454 D12 -3.13282 0.00000 0.00004 0.00000 0.00004 -3.13278 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001636 0.001800 YES RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-9.829640D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4499 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1051 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3349 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1051 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3349 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0977 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0977 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5739 -DE/DX = 0.0 ! ! A2 A(2,1,5) 125.4282 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.9964 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.5739 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.4282 -DE/DX = 0.0 ! ! A6 A(4,2,8) 119.9964 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.9642 -DE/DX = 0.0 ! ! A8 A(1,5,7) 123.0328 -DE/DX = 0.0 ! ! A9 A(6,5,7) 115.0025 -DE/DX = 0.0 ! ! A10 A(2,8,9) 121.9642 -DE/DX = 0.0 ! ! A11 A(2,8,10) 123.0328 -DE/DX = 0.0 ! ! A12 A(9,8,10) 115.0025 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 13.0598 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -166.499 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -166.499 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 13.9421 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 179.7959 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.0396 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 0.2592 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -179.4972 -DE/DX = 0.0 ! ! D9 D(1,2,8,9) 179.7959 -DE/DX = 0.0 ! ! D10 D(1,2,8,10) 0.0396 -DE/DX = 0.0 ! ! D11 D(4,2,8,9) 0.2592 -DE/DX = 0.0 ! ! D12 D(4,2,8,10) -179.4972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724842 0.574880 -0.012501 2 6 0 0.724842 0.574880 0.012498 3 1 0 -1.182375 1.573359 -0.134697 4 1 0 1.182374 1.573359 0.134696 5 6 0 -1.500834 -0.504831 0.106154 6 1 0 -2.596238 -0.438600 0.082507 7 1 0 -1.100024 -1.518286 0.237641 8 6 0 1.500834 -0.504830 -0.106159 9 1 0 2.596238 -0.438599 -0.082512 10 1 0 1.100025 -1.518285 -0.237648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449900 0.000000 3 H 1.105091 2.157800 0.000000 4 H 2.157800 1.105091 2.380044 0.000000 5 C 1.334922 2.475517 2.116199 3.394008 0.000000 6 H 2.130327 3.472984 2.468637 4.281193 1.097659 7 H 2.141186 2.786067 3.115073 3.844243 1.097738 8 C 2.475517 1.334922 3.394008 2.116199 3.009167 9 H 3.472984 2.130327 4.281193 2.468637 4.101949 10 H 2.786067 2.141186 3.844243 3.115073 2.812429 6 7 8 9 10 6 H 0.000000 7 H 1.851605 0.000000 8 C 4.101949 2.812429 0.000000 9 H 5.195098 3.864011 1.097659 0.000000 10 H 3.864011 2.250804 1.097738 1.851605 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723457 0.572429 0.046504 2 6 0 -0.723457 0.572429 -0.046504 3 1 0 1.174750 1.570907 0.190038 4 1 0 -1.174750 1.570907 -0.190038 5 6 0 1.504162 -0.507282 -0.035604 6 1 0 2.597250 -0.441051 0.039426 7 1 0 1.109966 -1.520737 -0.185757 8 6 0 -1.504162 -0.507282 0.035604 9 1 0 -2.597250 -0.441051 -0.039426 10 1 0 -1.109966 -1.520737 0.185757 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8112503 5.8798324 4.6035240 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32748 -1.12529 -0.88743 -0.70174 -0.61903 Alpha occ. eigenvalues -- -0.55060 -0.51612 -0.45256 -0.43705 -0.43601 Alpha occ. eigenvalues -- -0.34455 Alpha virt. eigenvalues -- 0.01795 0.08358 0.14490 0.14594 0.15715 Alpha virt. eigenvalues -- 0.16973 0.18687 0.18992 0.20824 0.21069 Alpha virt. eigenvalues -- 0.21956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136757 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136757 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.879737 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.879737 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.208330 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887338 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.887838 0.000000 0.000000 0.000000 8 C 0.000000 4.208330 0.000000 0.000000 9 H 0.000000 0.000000 0.887338 0.000000 10 H 0.000000 0.000000 0.000000 0.887838 Mulliken charges: 1 1 C -0.136757 2 C -0.136757 3 H 0.120263 4 H 0.120263 5 C -0.208330 6 H 0.112662 7 H 0.112162 8 C -0.208330 9 H 0.112662 10 H 0.112162 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016495 2 C -0.016495 5 C 0.016495 8 C 0.016495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0355 Z= 0.0000 Tot= 0.0355 N-N= 7.000801869707D+01 E-N=-1.117239190547D+02 KE=-1.339884189905D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RAM1|ZDO|C4H6|ZH2613|28-Jan-2016|0 ||# opt freq ram1 geom=connectivity||Title Card Required||0,1|C,-0.724 8424148,0.5748802595,-0.0125012882|C,0.724842227,0.5748804373,0.012498 0347|H,-1.1823745631,1.5733586703,-0.1346973499|H,1.1823740898,1.57335 87431,0.1346960362|C,-1.5008340435,-0.5048305182,0.1061539788|H,-2.596 2381618,-0.4386002961,0.0825068014|H,-1.1000244822,-1.5182855712,0.237 6407019|C,1.5008341688,-0.5048298952,-0.1061592234|H,2.5962382666,-0.4 385994084,-0.0825118005|H,1.1000249132,-1.5182848112,-0.237647931||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.0487853|RMSD=3.854e-009|RMSF=5.82 8e-007|Dipole=0.,-0.0139524,0.|PG=C01 [X(C4H6)]||@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 14:39:05 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\CORRECT_butaD_AM1_opt_freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7248424148,0.5748802595,-0.0125012882 C,0,0.724842227,0.5748804373,0.0124980347 H,0,-1.1823745631,1.5733586703,-0.1346973499 H,0,1.1823740898,1.5733587431,0.1346960362 C,0,-1.5008340435,-0.5048305182,0.1061539788 H,0,-2.5962381618,-0.4386002961,0.0825068014 H,0,-1.1000244822,-1.5182855712,0.2376407019 C,0,1.5008341688,-0.5048298952,-0.1061592234 H,0,2.5962382666,-0.4385994084,-0.0825118005 H,0,1.1000249132,-1.5182848112,-0.237647931 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4499 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1051 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3349 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1051 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3349 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0977 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0977 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0977 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.5739 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 125.4282 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 119.9964 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 114.5739 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.4282 calculate D2E/DX2 analytically ! ! A6 A(4,2,8) 119.9964 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.9642 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 123.0328 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 115.0025 calculate D2E/DX2 analytically ! ! A10 A(2,8,9) 121.9642 calculate D2E/DX2 analytically ! ! A11 A(2,8,10) 123.0328 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 115.0025 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 13.0598 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -166.499 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) -166.499 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 13.9421 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 179.7959 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 0.0396 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 0.2592 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) -179.4972 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,9) 179.7959 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,10) 0.0396 calculate D2E/DX2 analytically ! ! D11 D(4,2,8,9) 0.2592 calculate D2E/DX2 analytically ! ! D12 D(4,2,8,10) -179.4972 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 -0.724842 0.574880 -0.012501 2 6 0 0.724842 0.574880 0.012498 3 1 0 -1.182375 1.573359 -0.134697 4 1 0 1.182374 1.573359 0.134696 5 6 0 -1.500834 -0.504831 0.106154 6 1 0 -2.596238 -0.438600 0.082507 7 1 0 -1.100024 -1.518286 0.237641 8 6 0 1.500834 -0.504830 -0.106159 9 1 0 2.596238 -0.438599 -0.082512 10 1 0 1.100025 -1.518285 -0.237648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449900 0.000000 3 H 1.105091 2.157800 0.000000 4 H 2.157800 1.105091 2.380044 0.000000 5 C 1.334922 2.475517 2.116199 3.394008 0.000000 6 H 2.130327 3.472984 2.468637 4.281193 1.097659 7 H 2.141186 2.786067 3.115073 3.844243 1.097738 8 C 2.475517 1.334922 3.394008 2.116199 3.009167 9 H 3.472984 2.130327 4.281193 2.468637 4.101949 10 H 2.786067 2.141186 3.844243 3.115073 2.812429 6 7 8 9 10 6 H 0.000000 7 H 1.851605 0.000000 8 C 4.101949 2.812429 0.000000 9 H 5.195098 3.864011 1.097659 0.000000 10 H 3.864011 2.250804 1.097738 1.851605 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723457 0.572429 0.046504 2 6 0 -0.723457 0.572429 -0.046504 3 1 0 1.174750 1.570907 0.190038 4 1 0 -1.174750 1.570907 -0.190038 5 6 0 1.504162 -0.507282 -0.035604 6 1 0 2.597250 -0.441051 0.039426 7 1 0 1.109966 -1.520737 -0.185757 8 6 0 -1.504162 -0.507282 0.035604 9 1 0 -2.597250 -0.441051 -0.039426 10 1 0 -1.109966 -1.520737 0.185757 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8112503 5.8798324 4.6035240 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0080186971 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\CORRECT_butaD_AM1_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.487853390702E-01 A.U. after 2 cycles NFock= 1 Conv=0.41D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.98D-01 Max=3.61D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.36D-02 Max=2.39D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=5.11D-03 Max=2.18D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=4.14D-04 Max=2.27D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=4.25D-05 Max=1.72D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=4.49D-06 Max=2.10D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=6.60D-07 Max=2.76D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 5 RMS=8.49D-08 Max=2.98D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=9.19D-09 Max=3.74D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.27 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32748 -1.12529 -0.88743 -0.70174 -0.61903 Alpha occ. eigenvalues -- -0.55060 -0.51612 -0.45256 -0.43705 -0.43601 Alpha occ. eigenvalues -- -0.34455 Alpha virt. eigenvalues -- 0.01795 0.08358 0.14490 0.14594 0.15715 Alpha virt. eigenvalues -- 0.16973 0.18687 0.18992 0.20824 0.21069 Alpha virt. eigenvalues -- 0.21956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136757 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136757 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.879737 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.879737 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.208330 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887338 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.887838 0.000000 0.000000 0.000000 8 C 0.000000 4.208330 0.000000 0.000000 9 H 0.000000 0.000000 0.887338 0.000000 10 H 0.000000 0.000000 0.000000 0.887838 Mulliken charges: 1 1 C -0.136757 2 C -0.136757 3 H 0.120263 4 H 0.120263 5 C -0.208330 6 H 0.112662 7 H 0.112162 8 C -0.208330 9 H 0.112662 10 H 0.112162 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016495 2 C -0.016495 5 C 0.016495 8 C 0.016495 APT charges: 1 1 C -0.086202 2 C -0.086202 3 H 0.093616 4 H 0.093616 5 C -0.194398 6 H 0.104440 7 H 0.082543 8 C -0.194398 9 H 0.104440 10 H 0.082543 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007414 2 C 0.007414 5 C -0.007415 8 C -0.007415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0355 Z= 0.0000 Tot= 0.0355 N-N= 7.000801869707D+01 E-N=-1.117239190553D+02 KE=-1.339884189894D+01 Exact polarizability: 54.995 0.000 43.447 -0.443 0.000 7.377 Approx polarizability: 34.614 0.000 33.529 -0.417 0.000 5.304 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 --- -1.3279 -0.5635 -0.2954 0.0063 0.3582 2.8414 Low frequencies --- 53.2625 304.5109 480.3403 Diagonal vibrational polarizability: 0.2596957 0.5043693 4.3086927 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 -- 53.2625 304.5109 480.3403 Red. masses -- 1.4972 2.5661 1.1700 Frc consts -- 0.0025 0.1402 0.1591 IR Inten -- 0.0250 0.0411 7.6887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.12 0.00 -0.10 -0.01 0.02 0.03 0.07 2 6 0.01 -0.01 -0.12 0.00 -0.10 0.01 0.02 -0.03 0.07 3 1 -0.05 -0.05 0.49 -0.11 -0.03 -0.04 0.04 0.06 -0.21 4 1 0.05 -0.05 -0.49 0.11 -0.03 0.04 0.04 -0.06 -0.21 5 6 0.01 0.01 -0.08 0.23 0.07 0.00 -0.01 0.01 -0.04 6 1 0.00 -0.01 0.11 0.22 0.36 -0.03 0.02 0.00 -0.54 7 1 0.02 0.06 -0.46 0.48 -0.03 0.05 -0.11 -0.02 0.37 8 6 -0.01 0.01 0.08 -0.23 0.07 0.00 -0.01 -0.01 -0.04 9 1 0.00 -0.01 -0.11 -0.22 0.36 0.03 0.02 0.00 -0.54 10 1 -0.02 0.06 0.46 -0.48 -0.03 -0.05 -0.11 0.02 0.37 4 5 6 A A A Frequencies -- 593.5371 696.4460 942.5371 Red. masses -- 2.0395 1.3090 1.1504 Frc consts -- 0.4233 0.3741 0.6021 IR Inten -- 0.6018 0.2114 39.3280 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.17 -0.01 -0.01 -0.01 0.12 0.00 -0.01 0.08 2 6 0.11 -0.17 -0.01 0.01 -0.01 -0.12 0.00 0.01 0.08 3 1 0.01 0.19 0.04 -0.03 0.00 0.14 0.06 0.06 -0.61 4 1 0.01 -0.19 0.04 0.03 0.00 -0.14 0.06 -0.06 -0.61 5 6 -0.07 0.05 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.02 6 1 -0.06 -0.36 0.14 0.03 0.05 -0.56 -0.02 0.01 0.19 7 1 -0.45 0.21 -0.13 -0.05 -0.04 0.39 0.05 0.02 -0.27 8 6 -0.07 -0.05 0.01 0.01 0.01 0.01 0.00 0.00 -0.02 9 1 -0.06 0.36 0.14 -0.03 0.05 0.56 -0.02 -0.01 0.19 10 1 -0.45 -0.21 -0.13 0.05 -0.04 -0.39 0.05 -0.02 -0.27 7 8 9 A A A Frequencies -- 957.6633 996.7072 1052.0696 Red. masses -- 1.3899 1.4289 1.3793 Frc consts -- 0.7510 0.8363 0.8995 IR Inten -- 0.0125 0.5938 1.1863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.01 0.02 0.02 -0.14 0.00 0.00 -0.05 2 6 0.06 0.00 0.01 -0.02 0.02 0.14 0.00 0.00 0.05 3 1 0.07 -0.07 0.05 -0.03 -0.08 0.65 0.00 0.00 0.02 4 1 -0.07 -0.07 -0.05 0.03 -0.08 -0.65 0.00 0.00 -0.02 5 6 -0.12 -0.02 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.12 6 1 -0.13 0.54 0.05 0.02 -0.04 -0.03 0.03 0.06 -0.48 7 1 0.36 -0.18 0.02 -0.03 -0.02 0.23 0.03 0.06 -0.50 8 6 0.12 -0.02 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.12 9 1 0.13 0.54 -0.05 -0.02 -0.04 0.03 -0.03 0.06 0.48 10 1 -0.36 -0.18 -0.02 0.03 -0.02 -0.23 -0.03 0.06 0.50 10 11 12 A A A Frequencies -- 1054.5879 1085.0771 1186.2943 Red. masses -- 1.3377 1.6535 1.4406 Frc consts -- 0.8765 1.1470 1.1945 IR Inten -- 91.6990 2.8027 0.0443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.08 -0.09 0.00 0.10 0.07 0.03 2 6 0.00 0.00 0.03 -0.08 0.09 0.00 -0.10 0.07 -0.03 3 1 0.01 0.00 0.02 -0.25 0.01 -0.06 0.63 -0.17 0.01 4 1 0.01 0.00 0.02 -0.25 -0.01 -0.06 -0.63 -0.17 -0.01 5 6 0.01 0.01 -0.12 0.12 0.03 0.01 0.04 -0.05 0.00 6 1 -0.03 -0.05 0.48 0.13 -0.48 -0.04 0.05 -0.05 -0.02 7 1 -0.02 -0.06 0.50 -0.35 0.18 0.00 0.21 -0.10 0.00 8 6 0.01 -0.01 -0.12 0.12 -0.03 0.01 -0.04 -0.05 0.00 9 1 -0.03 0.05 0.48 0.13 0.48 -0.04 -0.05 -0.05 0.02 10 1 -0.02 0.06 0.50 -0.35 -0.18 0.00 -0.21 -0.10 0.00 13 14 15 A A A Frequencies -- 1288.1777 1355.0143 1401.6652 Red. masses -- 1.1440 1.4207 1.0908 Frc consts -- 1.1184 1.5369 1.2626 IR Inten -- 0.0459 0.0001 0.8623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.09 -0.07 -0.01 -0.03 0.04 0.00 2 6 -0.04 0.02 -0.01 0.09 -0.07 0.01 -0.03 -0.04 0.00 3 1 0.60 -0.30 0.01 0.43 -0.30 0.00 0.12 -0.03 0.01 4 1 0.60 0.30 0.01 -0.43 -0.30 0.00 0.12 0.03 0.01 5 6 0.00 0.06 0.01 0.01 0.07 0.01 -0.02 0.03 0.00 6 1 0.00 0.03 0.01 -0.02 0.15 0.02 0.03 -0.50 -0.06 7 1 -0.17 0.13 0.01 -0.37 0.21 0.01 0.45 -0.16 0.01 8 6 0.00 -0.06 0.01 -0.01 0.07 -0.01 -0.02 -0.03 0.00 9 1 0.00 -0.03 0.01 0.02 0.15 -0.02 0.03 0.50 -0.06 10 1 -0.17 -0.13 0.01 0.37 0.21 -0.01 0.45 0.16 0.01 16 17 18 A A A Frequencies -- 1449.5066 1836.1758 1867.6730 Red. masses -- 1.4059 7.6933 9.5348 Frc consts -- 1.7404 15.2825 19.5958 IR Inten -- 4.1006 0.7202 0.3936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 -0.01 0.25 -0.33 -0.02 0.42 -0.29 -0.01 2 6 0.10 -0.02 0.01 0.25 0.33 -0.02 -0.42 -0.29 0.01 3 1 0.09 -0.10 0.00 -0.29 -0.06 -0.03 -0.01 -0.15 -0.03 4 1 -0.09 -0.10 0.00 -0.29 0.06 -0.03 0.01 -0.15 0.03 5 6 -0.04 0.08 0.01 -0.22 0.30 0.02 -0.22 0.29 0.02 6 1 0.01 -0.52 -0.06 -0.20 -0.10 -0.03 -0.20 -0.01 -0.01 7 1 0.42 -0.11 0.01 0.16 0.16 0.03 0.16 0.16 0.02 8 6 0.04 0.08 -0.01 -0.22 -0.30 0.02 0.22 0.29 -0.02 9 1 -0.01 -0.52 0.06 -0.20 0.10 -0.03 0.20 -0.01 0.01 10 1 -0.42 -0.11 -0.01 0.16 -0.16 0.03 -0.16 0.16 -0.02 19 20 21 A A A Frequencies -- 3142.4261 3150.0190 3178.5257 Red. masses -- 1.0756 1.0807 1.1033 Frc consts -- 6.2581 6.3180 6.5675 IR Inten -- 0.3566 15.3689 9.1752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.01 -0.02 -0.05 -0.01 0.01 0.02 0.00 2 6 -0.02 0.05 -0.01 0.02 -0.05 0.01 0.01 -0.02 0.00 3 1 0.27 0.60 0.09 0.26 0.57 0.08 -0.09 -0.22 -0.03 4 1 0.27 -0.60 0.09 -0.26 0.57 -0.08 -0.09 0.22 -0.03 5 6 0.02 0.01 0.00 0.02 0.02 0.00 0.05 0.04 0.01 6 1 -0.14 0.00 -0.01 -0.20 0.00 -0.01 -0.47 -0.01 -0.03 7 1 -0.07 -0.18 -0.03 -0.08 -0.23 -0.03 -0.15 -0.44 -0.06 8 6 0.02 -0.01 0.00 -0.02 0.02 0.00 0.05 -0.04 0.01 9 1 -0.14 0.00 -0.01 0.20 0.00 0.01 -0.47 0.01 -0.03 10 1 -0.07 0.18 -0.03 0.08 -0.23 0.03 -0.15 0.44 -0.06 22 23 24 A A A Frequencies -- 3180.4330 3214.1327 3215.5298 Red. masses -- 1.1038 1.0541 1.0533 Frc consts -- 6.5786 6.4157 6.4166 IR Inten -- 20.1163 41.3183 17.8605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.13 0.29 0.04 -0.01 -0.03 0.00 0.01 0.02 0.00 4 1 -0.13 0.29 -0.04 -0.01 0.03 0.00 -0.01 0.02 0.00 5 6 -0.05 -0.04 -0.01 -0.03 0.04 0.00 0.03 -0.03 0.00 6 1 0.43 0.01 0.03 0.51 0.04 0.04 -0.52 -0.04 -0.04 7 1 0.15 0.43 0.06 -0.18 -0.45 -0.07 0.18 0.44 0.07 8 6 0.05 -0.04 0.01 -0.03 -0.04 0.00 -0.03 -0.03 0.00 9 1 -0.43 0.01 -0.03 0.51 -0.04 0.04 0.52 -0.04 0.04 10 1 -0.15 0.43 -0.06 -0.18 0.45 -0.07 -0.18 0.44 -0.07 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 86.71950 306.93753 392.03471 X 1.00000 0.00000 0.00277 Y 0.00000 1.00000 0.00000 Z -0.00277 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99878 0.28219 0.22093 Rotational constants (GHZ): 20.81125 5.87983 4.60352 Zero-point vibrational energy 225390.3 (Joules/Mol) 53.86957 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.63 438.12 691.10 853.97 1002.03 (Kelvin) 1356.10 1377.86 1434.04 1513.69 1517.31 1561.18 1706.81 1853.40 1949.56 2016.68 2085.51 2641.84 2687.16 4521.24 4532.17 4573.18 4575.93 4624.41 4626.42 Zero-point correction= 0.085847 (Hartree/Particle) Thermal correction to Energy= 0.090705 Thermal correction to Enthalpy= 0.091650 Thermal correction to Gibbs Free Energy= 0.058399 Sum of electronic and zero-point Energies= 0.134632 Sum of electronic and thermal Energies= 0.139491 Sum of electronic and thermal Enthalpies= 0.140435 Sum of electronic and thermal Free Energies= 0.107185 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.919 15.695 69.981 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.860 Vibrational 55.141 9.734 8.237 Vibration 1 0.596 1.976 4.692 Vibration 2 0.695 1.665 1.392 Vibration 3 0.837 1.294 0.709 Vibration 4 0.951 1.046 0.461 Q Log10(Q) Ln(Q) Total Bot 0.137480D-26 -26.861759 -61.851486 Total V=0 0.421563D+13 12.624862 29.069820 Vib (Bot) 0.240734D-38 -38.618463 -88.922298 Vib (Bot) 1 0.387994D+01 0.588826 1.355821 Vib (Bot) 2 0.622937D+00 -0.205556 -0.473310 Vib (Bot) 3 0.348082D+00 -0.458318 -1.055317 Vib (Bot) 4 0.253247D+00 -0.596456 -1.373390 Vib (V=0) 0.738173D+01 0.868158 1.999009 Vib (V=0) 1 0.441203D+01 0.644638 1.484335 Vib (V=0) 2 0.129878D+01 0.113536 0.261426 Vib (V=0) 3 0.110923D+01 0.045022 0.103666 Vib (V=0) 4 0.106048D+01 0.025501 0.058718 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.365672D+05 4.563092 10.506908 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000843 0.000000627 -0.000000393 2 6 -0.000000843 0.000000628 0.000000396 3 1 -0.000000269 -0.000000011 -0.000000068 4 1 0.000000269 -0.000000011 0.000000066 5 6 -0.000001775 -0.000000463 -0.000000084 6 1 0.000000069 -0.000000006 0.000000074 7 1 -0.000000344 -0.000000147 0.000000486 8 6 0.000001775 -0.000000464 0.000000084 9 1 -0.000000069 -0.000000006 -0.000000076 10 1 0.000000344 -0.000000147 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000583 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002491 RMS 0.000000949 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 --- 0.00039 0.01998 0.02176 0.02722 0.02805 Eigenvalues --- 0.04942 0.04995 0.09815 0.09993 0.11314 Eigenvalues --- 0.11628 0.12274 0.12501 0.15963 0.19650 Eigenvalues --- 0.35400 0.35417 0.35922 0.35957 0.37608 Eigenvalues --- 0.37615 0.52596 0.81959 0.84159 Angle between quadratic step and forces= 80.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058029 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73991 0.00000 0.00000 0.00001 0.00001 2.73992 R2 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 R3 2.52264 0.00000 0.00000 0.00000 0.00000 2.52264 R4 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 R5 2.52264 0.00000 0.00000 0.00000 0.00000 2.52264 R6 2.07428 0.00000 0.00000 0.00000 0.00000 2.07427 R7 2.07442 0.00000 0.00000 0.00000 0.00000 2.07443 R8 2.07428 0.00000 0.00000 0.00000 0.00000 2.07427 R9 2.07442 0.00000 0.00000 0.00000 0.00000 2.07443 A1 1.99969 0.00000 0.00000 0.00000 0.00000 1.99970 A2 2.18913 0.00000 0.00000 -0.00002 -0.00002 2.18911 A3 2.09433 0.00000 0.00000 0.00002 0.00002 2.09435 A4 1.99969 0.00000 0.00000 0.00000 0.00000 1.99970 A5 2.18913 0.00000 0.00000 -0.00002 -0.00002 2.18911 A6 2.09433 0.00000 0.00000 0.00002 0.00002 2.09435 A7 2.12868 0.00000 0.00000 0.00001 0.00001 2.12868 A8 2.14733 0.00000 0.00000 -0.00001 -0.00001 2.14731 A9 2.00717 0.00000 0.00000 0.00001 0.00001 2.00718 A10 2.12868 0.00000 0.00000 0.00001 0.00001 2.12868 A11 2.14733 0.00000 0.00000 -0.00001 -0.00001 2.14731 A12 2.00717 0.00000 0.00000 0.00001 0.00001 2.00718 D1 0.22794 0.00000 0.00000 0.00104 0.00104 0.22897 D2 -2.90596 0.00000 0.00000 0.00107 0.00107 -2.90489 D3 -2.90596 0.00000 0.00000 0.00107 0.00107 -2.90489 D4 0.24334 0.00000 0.00000 0.00110 0.00110 0.24444 D5 3.13803 0.00000 0.00000 -0.00002 -0.00002 3.13801 D6 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D7 0.00452 0.00000 0.00000 0.00002 0.00002 0.00454 D8 -3.13282 0.00000 0.00000 0.00004 0.00004 -3.13278 D9 3.13803 0.00000 0.00000 -0.00002 -0.00002 3.13801 D10 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 D11 0.00452 0.00000 0.00000 0.00002 0.00002 0.00454 D12 -3.13282 0.00000 0.00000 0.00004 0.00004 -3.13278 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001668 0.001800 YES RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-9.587238D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4499 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1051 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3349 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1051 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3349 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0977 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0977 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5739 -DE/DX = 0.0 ! ! A2 A(2,1,5) 125.4282 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.9964 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.5739 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.4282 -DE/DX = 0.0 ! ! A6 A(4,2,8) 119.9964 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.9642 -DE/DX = 0.0 ! ! A8 A(1,5,7) 123.0328 -DE/DX = 0.0 ! ! A9 A(6,5,7) 115.0025 -DE/DX = 0.0 ! ! A10 A(2,8,9) 121.9642 -DE/DX = 0.0 ! ! A11 A(2,8,10) 123.0328 -DE/DX = 0.0 ! ! A12 A(9,8,10) 115.0025 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 13.0598 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -166.499 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -166.499 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 13.9421 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 179.7959 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.0396 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 0.2592 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -179.4972 -DE/DX = 0.0 ! ! D9 D(1,2,8,9) 179.7959 -DE/DX = 0.0 ! ! D10 D(1,2,8,10) 0.0396 -DE/DX = 0.0 ! ! D11 D(4,2,8,9) 0.2592 -DE/DX = 0.0 ! ! D12 D(4,2,8,10) -179.4972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RAM1|ZDO|C4H6|ZH2613|28-Jan-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-0.7248424148,0.5748802595,-0.0125012882|C,0.724 842227,0.5748804373,0.0124980347|H,-1.1823745631,1.5733586703,-0.13469 73499|H,1.1823740898,1.5733587431,0.1346960362|C,-1.5008340435,-0.5048 305182,0.1061539788|H,-2.5962381618,-0.4386002961,0.0825068014|H,-1.10 00244822,-1.5182855712,0.2376407019|C,1.5008341688,-0.5048298952,-0.10 61592234|H,2.5962382666,-0.4385994084,-0.0825118005|H,1.1000249132,-1. 5182848112,-0.237647931||Version=EM64W-G09RevD.01|State=1-A|HF=0.04878 53|RMSD=4.144e-010|RMSF=5.828e-007|ZeroPoint=0.0858466|Thermal=0.09070 55|Dipole=0.,-0.0139524,0.|DipoleDeriv=0.0094102,-0.057852,-0.0018885, -0.1059701,-0.1254864,-0.0108902,0.0028368,-0.0293317,-0.1425302,0.009 4102,0.0578521,-0.0018884,0.1059701,-0.1254864,0.0108902,0.002837,0.02 93318,-0.1425302,0.0231124,-0.0483624,0.0020285,-0.0057144,0.1158386,0 .0031991,-0.0009915,-0.0046074,0.1418968,0.0231124,0.0483623,0.0020286 ,0.0057144,0.1158386,-0.0031992,-0.0009915,0.0046074,0.1418968,-0.1729 665,-0.0094623,0.0070561,-0.0140302,-0.1179612,-0.0243814,0.0130771,-0 .019915,-0.2922659,0.1433925,0.0353623,-0.0100946,-0.0124216,0.0299681 ,0.015166,-0.0028187,0.0181257,0.1399587,-0.0029487,-0.0172824,0.00289 87,0.0568227,0.097641,0.0025075,-0.0121039,0.004086,0.1529379,-0.17296 65,0.0094622,0.0070562,0.0140302,-0.1179613,0.0243818,0.0130771,0.0199 153,-0.2922658,0.1433925,-0.0353623,-0.0100947,0.0124217,0.0299682,-0. 0151662,-0.0028186,-0.0181259,0.1399586,-0.0029487,0.0172824,0.0028987 ,-0.0568227,0.097641,-0.0025076,-0.012104,-0.0040861,0.1529379|Polar=5 4.8482445,0.000004,43.4474064,-2.6737205,0.0000334,7.5231344|HyperPola r=0.000006,-11.7852643,-0.0000062,11.945135,-0.0000091,0.3828257,0.000 0126,0.000001,-1.6756377,-0.0000052|PG=C01 [X(C4H6)]|NImag=0||0.803494 58,0.17716562,0.83122952,-0.01359820,-0.07263476,0.15383725,-0.3482491 9,0.01114867,-0.00688570,0.80349469,-0.01114873,-0.07130365,-0.0006371 9,-0.17716561,0.83122915,-0.00688573,0.00063719,-0.07278373,-0.0135985 3,0.07263603,0.15383753,-0.08244786,0.10015310,-0.01275099,-0.02727044 ,0.02811580,-0.00363992,0.10833555,0.09924616,-0.25510944,0.02565844,0 .01116231,-0.00375706,0.00135346,-0.11014751,0.30025672,-0.01324045,0. 02497351,-0.04759269,-0.00072562,0.00145429,0.00772505,0.01440964,-0.0 3351055,0.02769027,-0.02727042,-0.02811580,-0.00363997,-0.08244780,-0. 10015303,-0.01275118,-0.00120964,-0.00028588,-0.00019351,0.10833549,-0 .01116232,-0.00375706,-0.00135348,-0.09924609,-0.25510939,-0.02565885, 0.00028588,0.00044334,0.00010545,0.11014742,0.30025665,-0.00072564,-0. 00145431,0.00772505,-0.01324063,-0.02497392,-0.04759279,-0.00019351,-0 .00010545,0.00008015,0.01440984,0.03351108,0.02769040,-0.26524546,-0.2 6918163,0.03005427,-0.05787409,-0.03494832,0.00370701,0.00745113,0.002 62222,-0.00001201,-0.00348988,0.00036599,-0.00043611,0.71376589,-0.259 92272,-0.45766255,0.04436395,-0.03293091,0.00000146,0.00090143,-0.0157 0565,-0.04075186,0.00583593,0.00089551,0.00034034,-0.00029692,0.189724 03,0.81647271,0.02984624,0.04459764,-0.06461981,0.00180667,0.00091931, 0.00588174,0.00183810,0.00563260,0.00636414,-0.00022597,-0.00023280,0. 00082561,-0.01482098,-0.08102010,0.14127456,-0.02990365,-0.00935656,0. 00069958,-0.00051527,-0.00180271,-0.00001512,0.00015856,-0.00051156,0. 00012952,-0.00033292,-0.00000041,-0.00000495,-0.31578165,0.01716993,-0 .00596834,0.36283797,-0.03084151,-0.00199429,0.00059732,-0.00118074,-0 .00236639,0.00146941,-0.00066026,-0.00020310,-0.00046560,-0.00055589,0 .00006482,-0.00007975,0.02185981,-0.04052356,0.00009173,-0.01428890,0. 05032425,0.00326592,0.00038735,0.00563975,-0.00002130,0.00170438,0.009 70067,0.00016725,-0.00041678,-0.00384328,0.00045857,0.00002189,-0.0004 2898,-0.00651056,0.00006438,-0.04202439,0.00660206,-0.00358625,0.02308 355,0.00777967,-0.01865515,0.00237222,0.00023183,-0.00009076,0.0000566 8,-0.00128358,-0.00167811,0.00006573,0.00008899,0.00004203,0.00000789, -0.07741430,0.09668608,-0.01279629,-0.01666917,0.02561559,-0.00347614, 0.08937311,0.00229196,-0.03880728,0.00570802,-0.00025986,-0.00023029,- 0.00066852,-0.00158741,-0.00125560,0.00125320,0.00011426,-0.00002817,0 .00002281,0.09316209,-0.27403334,0.02990903,0.00880880,-0.00527894,0.0 0185458,-0.10196841,0.31931234,-0.00083500,0.00539125,0.00691390,0.000 38744,-0.00072580,-0.00470177,0.00005298,0.00114229,0.00901850,-0.0001 1612,-0.00003508,0.00016091,-0.01222748,0.03037350,-0.04787045,-0.0014 3942,0.00208989,0.00844795,0.01338998,-0.03829057,0.02763533,-0.057874 11,0.03494829,0.00370707,-0.26524562,0.26918164,0.03005478,-0.00348988 ,-0.00036599,-0.00043611,0.00745112,-0.00262220,-0.00001201,-0.0009068 1,0.00353319,0.00037906,0.00018312,0.00009914,-0.00049384,-0.00068791, -0.00002788,0.00036061,0.71376600,0.03293089,0.00000149,-0.00090144,0. 25992272,-0.45766223,-0.04436467,-0.00089551,0.00034034,0.00029692,0.0 1570566,-0.04075184,-0.00583602,-0.00353319,-0.00399276,0.00007356,-0. 00007523,-0.00003746,-0.00008183,-0.00047525,0.00018707,0.00023036,-0. 18972404,0.81647230,0.00180673,-0.00091932,0.00588173,0.02984673,-0.04 459836,-0.06461998,-0.00022597,0.00023280,0.00082561,0.00183814,-0.005 63268,0.00636412,0.00037905,-0.00007357,0.00036846,-0.00001005,-0.0000 9464,-0.00025736,-0.00004846,0.00006562,0.00005774,-0.01482131,0.08102 138,0.14127487,-0.00051527,0.00180271,-0.00001512,-0.02990366,0.009356 55,0.00069960,-0.00033292,0.00000041,-0.00000495,0.00015856,0.00051156 ,0.00012952,0.00018312,0.00007523,-0.00001005,-0.00008756,0.00004475,0 .00000063,0.00011057,-0.00010147,0.00000608,-0.31578163,-0.01716999,-0 .00596840,0.36283796,0.00118074,-0.00236638,-0.00146943,0.03084149,-0. 00199428,-0.00059733,0.00055589,0.00006482,0.00007975,0.00066026,-0.00 020310,0.00046561,-0.00009914,-0.00003746,0.00009464,-0.00004475,0.000 07241,0.00011664,0.00009197,-0.00005782,-0.00009445,-0.02185987,-0.040 52357,-0.00009173,0.01428898,0.05032425,-0.00002130,-0.00170440,0.0097 0066,0.00326597,-0.00038736,0.00563975,0.00045858,-0.00002189,-0.00042 898,0.00016725,0.00041679,-0.00384328,-0.00049384,0.00008183,-0.000257 36,0.00000063,-0.00011664,-0.00067920,0.00000758,0.00006447,0.00036079 ,-0.00651063,-0.00006438,-0.04202439,0.00660212,0.00358631,0.02308356, 0.00023183,0.00009076,0.00005668,0.00777967,0.01865516,0.00237226,0.00 008899,-0.00004203,0.00000789,-0.00128358,0.00167811,0.00006573,-0.000 68791,0.00047525,-0.00004845,0.00011057,-0.00009197,0.00000758,-0.0015 2926,-0.00043211,0.00042078,-0.07741425,-0.09668599,-0.01279647,-0.016 66916,-0.02561558,-0.00347619,0.08937304,0.00025986,-0.00023030,0.0006 6853,-0.00229194,-0.03880726,-0.00570811,-0.00011426,-0.00002817,-0.00 002281,0.00158741,-0.00125560,-0.00125322,0.00002787,0.00018707,-0.000 06562,0.00010147,-0.00005782,-0.00006447,0.00043211,0.00019199,-0.0000 8141,-0.09316201,-0.27403328,-0.02990947,-0.00880880,-0.00527894,-0.00 185460,0.10196832,0.31931226,0.00038744,0.00072581,-0.00470177,-0.0008 3500,-0.00539133,0.00691388,-0.00011612,0.00003508,0.00016091,0.000052 99,-0.00114231,0.00901850,0.00036061,-0.00023036,0.00005774,0.00000608 ,0.00009445,0.00036079,0.00042078,0.00008141,-0.00002270,-0.01222765,- 0.03037395,-0.04787057,-0.00143944,-0.00208992,0.00844794,0.01339017,0 .03829114,0.02763548||-0.00000084,-0.00000063,0.00000039,0.00000084,-0 .00000063,-0.00000040,0.00000027,0.00000001,0.00000007,-0.00000027,0.0 0000001,-0.00000007,0.00000177,0.00000046,0.00000008,-0.00000007,0.,-0 .00000007,0.00000034,0.00000015,-0.00000049,-0.00000178,0.00000046,-0. 00000008,0.00000007,0.,0.00000008,-0.00000034,0.00000015,0.00000048||| @ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 14:39:09 2016.