Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4732. 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 05-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Diels Alder part\diene optimization_2.chk Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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 -0.05078 0.73412 1.25924 C 0.05078 1.42851 0.11586 C 0.3136 0.7088 -1.19828 C -0.3136 -0.7088 -1.19828 C -0.05078 -1.42851 0.11586 C 0.05078 -0.73412 1.25924 H -0.07989 1.28769 -2.04071 H 0.01004 2.51323 0.11049 H -0.19188 1.2395 2.2091 H -1.40339 -0.62431 -1.33978 H 0.07989 -1.28769 -2.04071 H -0.01004 -2.51323 0.11049 H 0.19188 -1.2395 2.2091 H 1.40339 0.62431 -1.33978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3416 estimate D2E/DX2 ! ! R2 R(1,6) 1.4717 estimate D2E/DX2 ! ! R3 R(1,9) 1.0852 estimate D2E/DX2 ! ! R4 R(2,3) 1.5212 estimate D2E/DX2 ! ! R5 R(2,8) 1.0855 estimate D2E/DX2 ! ! R6 R(3,4) 1.5501 estimate D2E/DX2 ! ! R7 R(3,7) 1.0953 estimate D2E/DX2 ! ! R8 R(3,14) 1.1022 estimate D2E/DX2 ! ! R9 R(4,5) 1.5212 estimate D2E/DX2 ! ! R10 R(4,10) 1.1022 estimate D2E/DX2 ! ! R11 R(4,11) 1.0953 estimate D2E/DX2 ! ! R12 R(5,6) 1.3416 estimate D2E/DX2 ! ! R13 R(5,12) 1.0855 estimate D2E/DX2 ! ! R14 R(6,13) 1.0852 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7399 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.9838 estimate D2E/DX2 ! ! A3 A(6,1,9) 118.2673 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.295 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.2387 estimate D2E/DX2 ! ! A6 A(3,2,8) 118.3592 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.2702 estimate D2E/DX2 ! ! A8 A(2,3,7) 110.6294 estimate D2E/DX2 ! ! A9 A(2,3,14) 108.542 estimate D2E/DX2 ! ! A10 A(4,3,7) 109.7542 estimate D2E/DX2 ! ! A11 A(4,3,14) 109.2662 estimate D2E/DX2 ! ! A12 A(7,3,14) 107.2768 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.2702 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.2662 estimate D2E/DX2 ! ! A15 A(3,4,11) 109.7542 estimate D2E/DX2 ! ! A16 A(5,4,10) 108.542 estimate D2E/DX2 ! ! A17 A(5,4,11) 110.6294 estimate D2E/DX2 ! ! A18 A(10,4,11) 107.2768 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.295 estimate D2E/DX2 ! ! A20 A(4,5,12) 118.3592 estimate D2E/DX2 ! ! A21 A(6,5,12) 121.2387 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.7399 estimate D2E/DX2 ! ! A23 A(1,6,13) 118.2673 estimate D2E/DX2 ! ! A24 A(5,6,13) 120.9838 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.774 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -177.9487 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 177.1217 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 0.947 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -14.8724 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 166.2026 estimate D2E/DX2 ! ! D7 D(9,1,6,5) 166.2026 estimate D2E/DX2 ! ! D8 D(9,1,6,13) -12.7225 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 31.375 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 153.6575 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -88.8922 estimate D2E/DX2 ! ! D12 D(8,2,3,4) -152.3415 estimate D2E/DX2 ! ! D13 D(8,2,3,7) -30.0591 estimate D2E/DX2 ! ! D14 D(8,2,3,14) 87.3913 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -44.0447 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 75.7938 estimate D2E/DX2 ! ! D17 D(2,3,4,11) -166.8317 estimate D2E/DX2 ! ! D18 D(7,3,4,5) -166.8317 estimate D2E/DX2 ! ! D19 D(7,3,4,10) -46.9932 estimate D2E/DX2 ! ! D20 D(7,3,4,11) 70.3812 estimate D2E/DX2 ! ! D21 D(14,3,4,5) 75.7938 estimate D2E/DX2 ! ! D22 D(14,3,4,10) -164.3676 estimate D2E/DX2 ! ! D23 D(14,3,4,11) -46.9932 estimate D2E/DX2 ! ! D24 D(3,4,5,6) 31.375 estimate D2E/DX2 ! ! D25 D(3,4,5,12) -152.3415 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -88.8922 estimate D2E/DX2 ! ! D27 D(10,4,5,12) 87.3913 estimate D2E/DX2 ! ! D28 D(11,4,5,6) 153.6575 estimate D2E/DX2 ! ! D29 D(11,4,5,12) -30.0591 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -1.774 estimate D2E/DX2 ! ! D31 D(4,5,6,13) 177.1217 estimate D2E/DX2 ! ! D32 D(12,5,6,1) -177.9487 estimate D2E/DX2 ! ! D33 D(12,5,6,13) 0.947 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050779 0.734118 1.259236 2 6 0 0.050779 1.428513 0.115861 3 6 0 0.313596 0.708795 -1.198281 4 6 0 -0.313596 -0.708795 -1.198281 5 6 0 -0.050779 -1.428513 0.115861 6 6 0 0.050779 -0.734118 1.259236 7 1 0 -0.079887 1.287687 -2.040706 8 1 0 0.010035 2.513231 0.110490 9 1 0 -0.191883 1.239500 2.209099 10 1 0 -1.403386 -0.624310 -1.339778 11 1 0 0.079887 -1.287687 -2.040706 12 1 0 -0.010035 -2.513231 0.110490 13 1 0 0.191883 -1.239500 2.209099 14 1 0 1.403386 0.624310 -1.339778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341568 0.000000 3 C 2.484512 1.521196 0.000000 4 C 2.861898 2.535315 1.550139 0.000000 5 C 2.446279 2.858830 2.535315 1.521196 0.000000 6 C 1.471744 2.446279 2.861898 2.484512 1.341568 7 H 3.346177 2.165107 1.095274 2.179505 3.468338 8 H 2.118622 1.085496 2.249671 3.492717 3.942217 9 H 1.085155 2.115716 3.485311 3.926946 3.394090 10 H 3.229512 2.906469 2.178352 1.102180 2.143635 11 H 3.872259 3.468338 2.179505 1.095274 2.165107 12 H 3.444786 3.942217 3.492717 2.249671 1.085496 13 H 2.203700 3.394090 3.926946 3.485311 2.115716 14 H 2.980189 2.143635 1.102180 2.178352 2.906469 6 7 8 9 10 6 C 0.000000 7 H 3.872259 0.000000 8 H 3.444786 2.477436 0.000000 9 H 2.203700 4.251554 2.463193 0.000000 10 H 2.980189 2.428720 3.734327 4.187607 0.000000 11 H 3.346177 2.580325 4.368009 4.951906 1.769595 12 H 2.118622 4.368009 5.026502 4.303512 2.759117 13 H 1.085155 4.951906 4.303512 2.508529 3.939273 14 H 3.229512 1.769595 2.759117 3.939273 3.071973 11 12 13 14 11 H 0.000000 12 H 2.477436 0.000000 13 H 4.251554 2.463193 0.000000 14 H 2.428720 3.734327 4.187607 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050779 0.734118 1.259236 2 6 0 0.050779 1.428513 0.115861 3 6 0 0.313596 0.708795 -1.198281 4 6 0 -0.313596 -0.708795 -1.198281 5 6 0 -0.050779 -1.428513 0.115861 6 6 0 0.050779 -0.734118 1.259236 7 1 0 -0.079887 1.287687 -2.040706 8 1 0 0.010035 2.513231 0.110490 9 1 0 -0.191883 1.239500 2.209099 10 1 0 -1.403386 -0.624310 -1.339778 11 1 0 0.079887 -1.287687 -2.040706 12 1 0 -0.010035 -2.513231 0.110490 13 1 0 0.191883 -1.239500 2.209099 14 1 0 1.403386 0.624310 -1.339778 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0304258 5.0240899 2.6713005 Standard basis: 3-21G (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 35 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2395169537 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.88D-03 NBF= 35 35 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 35 35 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=4674070. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.145664673 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12199 -10.12149 -10.11996 -10.11985 -10.11756 Alpha occ. eigenvalues -- -10.11639 -0.83572 -0.73950 -0.73809 -0.61767 Alpha occ. eigenvalues -- -0.58618 -0.50742 -0.48546 -0.44009 -0.42393 Alpha occ. eigenvalues -- -0.41648 -0.38969 -0.36717 -0.33177 -0.31494 Alpha occ. eigenvalues -- -0.30338 -0.20872 Alpha virt. eigenvalues -- -0.01498 0.09402 0.11600 0.15742 0.16305 Alpha virt. eigenvalues -- 0.17792 0.18646 0.19795 0.21444 0.23558 Alpha virt. eigenvalues -- 0.24509 0.26311 0.28796 0.36953 0.44799 Alpha virt. eigenvalues -- 0.52140 0.67097 0.68489 0.71893 0.72975 Alpha virt. eigenvalues -- 0.75370 0.76912 0.78572 0.78630 0.82734 Alpha virt. eigenvalues -- 0.83780 0.84403 0.89937 0.91125 0.92410 Alpha virt. eigenvalues -- 1.00402 1.01465 1.02593 1.06954 1.07477 Alpha virt. eigenvalues -- 1.11387 1.12678 1.12908 1.25108 1.31132 Alpha virt. eigenvalues -- 1.40657 1.46067 1.47164 1.56165 1.77550 Alpha virt. eigenvalues -- 1.98000 2.02825 2.32227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.148547 0.539097 -0.080548 -0.014146 -0.084753 0.369990 2 C 0.539097 5.211752 0.304997 -0.063290 -0.017358 -0.084753 3 C -0.080548 0.304997 5.367648 0.287041 -0.063290 -0.014146 4 C -0.014146 -0.063290 0.287041 5.367648 0.304997 -0.080548 5 C -0.084753 -0.017358 -0.063290 0.304997 5.211752 0.539097 6 C 0.369990 -0.084753 -0.014146 -0.080548 0.539097 5.148547 7 H 0.003894 -0.038003 0.369828 -0.037023 0.003854 -0.000113 8 H -0.042264 0.389563 -0.040391 0.002729 -0.000124 0.003779 9 H 0.388020 -0.042704 0.003570 0.000007 0.003348 -0.038855 10 H 0.002500 0.003382 -0.043715 0.359659 -0.052039 -0.002421 11 H -0.000113 0.003854 -0.037023 0.369828 -0.038003 0.003894 12 H 0.003779 -0.000124 0.002729 -0.040391 0.389563 -0.042264 13 H -0.038855 0.003348 0.000007 0.003570 -0.042704 0.388020 14 H -0.002421 -0.052039 0.359659 -0.043715 0.003382 0.002500 7 8 9 10 11 12 1 C 0.003894 -0.042264 0.388020 0.002500 -0.000113 0.003779 2 C -0.038003 0.389563 -0.042704 0.003382 0.003854 -0.000124 3 C 0.369828 -0.040391 0.003570 -0.043715 -0.037023 0.002729 4 C -0.037023 0.002729 0.000007 0.359659 0.369828 -0.040391 5 C 0.003854 -0.000124 0.003348 -0.052039 -0.038003 0.389563 6 C -0.000113 0.003779 -0.038855 -0.002421 0.003894 -0.042264 7 H 0.538154 -0.003014 -0.000053 -0.004137 -0.000520 -0.000044 8 H -0.003014 0.510722 -0.004381 0.000015 -0.000044 0.000002 9 H -0.000053 -0.004381 0.513099 -0.000003 0.000001 -0.000055 10 H -0.004137 0.000015 -0.000003 0.550943 -0.028405 0.001375 11 H -0.000520 -0.000044 0.000001 -0.028405 0.538154 -0.003014 12 H -0.000044 0.000002 -0.000055 0.001375 -0.003014 0.510722 13 H 0.000001 -0.000055 -0.002506 -0.000071 -0.000053 -0.004381 14 H -0.028405 0.001375 -0.000071 0.004347 -0.004137 0.000015 13 14 1 C -0.038855 -0.002421 2 C 0.003348 -0.052039 3 C 0.000007 0.359659 4 C 0.003570 -0.043715 5 C -0.042704 0.003382 6 C 0.388020 0.002500 7 H 0.000001 -0.028405 8 H -0.000055 0.001375 9 H -0.002506 -0.000071 10 H -0.000071 0.004347 11 H -0.000053 -0.004137 12 H -0.004381 0.000015 13 H 0.513099 -0.000003 14 H -0.000003 0.550943 Mulliken charges: 1 1 C -0.192728 2 C -0.157724 3 C -0.416366 4 C -0.416366 5 C -0.157724 6 C -0.192728 7 H 0.195581 8 H 0.182087 9 H 0.180580 10 H 0.208570 11 H 0.195581 12 H 0.182087 13 H 0.180580 14 H 0.208570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012148 2 C 0.024363 3 C -0.012215 4 C -0.012215 5 C 0.024363 6 C -0.012148 Electronic spatial extent (au): = 509.4397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4060 Tot= 0.4060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4598 YY= -34.3786 ZZ= -34.1467 XY= -0.1440 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4648 YY= 1.6164 ZZ= 1.8483 XY= -0.1440 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.9825 XYY= 0.0000 XXY= 0.0000 XXZ= -3.2903 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0454 XYZ= -0.7275 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.1820 YYYY= -285.8743 ZZZZ= -299.2445 XXXY= -9.6148 XXXZ= 0.0000 YYYX= -12.3111 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.4723 XXZZ= -66.1522 YYZZ= -99.2580 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.4919 N-N= 2.182395169537D+02 E-N=-9.733824461322D+02 KE= 2.300632797167D+02 Symmetry A KE= 1.175955650844D+02 Symmetry B KE= 1.124677146323D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000569 0.000034468 -0.000024858 2 6 -0.000039047 -0.000091933 0.000026026 3 6 0.000074847 0.000042244 -0.000019337 4 6 -0.000074847 -0.000042244 -0.000019337 5 6 0.000039047 0.000091933 0.000026026 6 6 -0.000000569 -0.000034468 -0.000024858 7 1 -0.000024721 -0.000005527 0.000013416 8 1 -0.000024583 0.000026189 -0.000006110 9 1 -0.000011231 -0.000011456 0.000006638 10 1 0.000016357 -0.000011393 0.000004225 11 1 0.000024721 0.000005527 0.000013416 12 1 0.000024583 -0.000026189 -0.000006110 13 1 0.000011231 0.000011456 0.000006638 14 1 -0.000016357 0.000011393 0.000004225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091933 RMS 0.000033157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036606 RMS 0.000012588 Search for a local minimum. Step number 1 out of a maximum of 81 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 --- 0.00535 0.01096 0.01284 0.01497 0.01932 Eigenvalues --- 0.01963 0.02322 0.03853 0.04152 0.05469 Eigenvalues --- 0.05941 0.08988 0.09092 0.09207 0.11878 Eigenvalues --- 0.15962 0.15964 0.15997 0.15998 0.20424 Eigenvalues --- 0.20637 0.21999 0.26813 0.29240 0.29629 Eigenvalues --- 0.33442 0.33442 0.34210 0.34210 0.34558 Eigenvalues --- 0.35338 0.35338 0.35379 0.35379 0.53754 Eigenvalues --- 0.55654 RFO step: Lambda=-7.37407853D-08 EMin= 5.34628653D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015016 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.68D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53520 -0.00004 0.00000 -0.00007 -0.00007 2.53513 R2 2.78119 -0.00001 0.00000 -0.00004 -0.00004 2.78115 R3 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 R4 2.87464 -0.00001 0.00000 -0.00002 -0.00002 2.87462 R5 2.05129 0.00003 0.00000 0.00007 0.00007 2.05136 R6 2.92934 0.00002 0.00000 0.00008 0.00008 2.92942 R7 2.06977 -0.00001 0.00000 -0.00002 -0.00002 2.06974 R8 2.08282 -0.00001 0.00000 -0.00003 -0.00003 2.08279 R9 2.87464 -0.00001 0.00000 -0.00002 -0.00002 2.87462 R10 2.08282 -0.00001 0.00000 -0.00003 -0.00003 2.08279 R11 2.06977 -0.00001 0.00000 -0.00002 -0.00002 2.06974 R12 2.53520 -0.00004 0.00000 -0.00007 -0.00007 2.53513 R13 2.05129 0.00003 0.00000 0.00007 0.00007 2.05136 R14 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 A1 2.10731 -0.00001 0.00000 -0.00008 -0.00008 2.10723 A2 2.11157 0.00002 0.00000 0.00011 0.00011 2.11168 A3 2.06415 -0.00001 0.00000 -0.00003 -0.00003 2.06412 A4 2.09954 0.00003 0.00000 0.00009 0.00009 2.09964 A5 2.11601 -0.00001 0.00000 -0.00001 -0.00001 2.11600 A6 2.06576 -0.00002 0.00000 -0.00009 -0.00009 2.06567 A7 1.94203 -0.00002 0.00000 -0.00020 -0.00020 1.94184 A8 1.93085 0.00001 0.00000 -0.00009 -0.00009 1.93076 A9 1.89441 0.00001 0.00000 0.00012 0.00012 1.89454 A10 1.91557 0.00000 0.00000 -0.00007 -0.00007 1.91550 A11 1.90705 0.00001 0.00000 0.00011 0.00011 1.90716 A12 1.87233 0.00000 0.00000 0.00014 0.00014 1.87248 A13 1.94203 -0.00002 0.00000 -0.00020 -0.00020 1.94184 A14 1.90705 0.00001 0.00000 0.00011 0.00011 1.90716 A15 1.91557 0.00000 0.00000 -0.00007 -0.00007 1.91550 A16 1.89441 0.00001 0.00000 0.00012 0.00012 1.89454 A17 1.93085 0.00001 0.00000 -0.00009 -0.00009 1.93076 A18 1.87233 0.00000 0.00000 0.00014 0.00014 1.87248 A19 2.09954 0.00003 0.00000 0.00009 0.00009 2.09964 A20 2.06576 -0.00002 0.00000 -0.00009 -0.00009 2.06567 A21 2.11601 -0.00001 0.00000 -0.00001 -0.00001 2.11600 A22 2.10731 -0.00001 0.00000 -0.00008 -0.00008 2.10723 A23 2.06415 -0.00001 0.00000 -0.00003 -0.00003 2.06412 A24 2.11157 0.00002 0.00000 0.00011 0.00011 2.11168 D1 -0.03096 0.00000 0.00000 -0.00017 -0.00017 -0.03113 D2 -3.10579 0.00000 0.00000 0.00000 0.00000 -3.10579 D3 3.09136 -0.00001 0.00000 -0.00013 -0.00013 3.09122 D4 0.01653 0.00000 0.00000 0.00004 0.00004 0.01657 D5 -0.25957 -0.00001 0.00000 0.00002 0.00002 -0.25956 D6 2.90078 0.00000 0.00000 -0.00002 -0.00002 2.90076 D7 2.90078 0.00000 0.00000 -0.00002 -0.00002 2.90076 D8 -0.22205 0.00000 0.00000 -0.00007 -0.00007 -0.22211 D9 0.54760 0.00001 0.00000 0.00042 0.00042 0.54802 D10 2.68183 0.00000 0.00000 0.00013 0.00013 2.68196 D11 -1.55146 0.00001 0.00000 0.00033 0.00033 -1.55113 D12 -2.65886 0.00001 0.00000 0.00026 0.00026 -2.65860 D13 -0.52463 -0.00001 0.00000 -0.00003 -0.00003 -0.52466 D14 1.52527 0.00000 0.00000 0.00016 0.00016 1.52543 D15 -0.76873 0.00000 0.00000 -0.00045 -0.00045 -0.76917 D16 1.32285 0.00000 0.00000 -0.00035 -0.00035 1.32251 D17 -2.91176 0.00001 0.00000 -0.00015 -0.00015 -2.91191 D18 -2.91176 0.00001 0.00000 -0.00015 -0.00015 -2.91191 D19 -0.82019 0.00001 0.00000 -0.00005 -0.00005 -0.82023 D20 1.22838 0.00002 0.00000 0.00015 0.00015 1.22853 D21 1.32285 0.00000 0.00000 -0.00035 -0.00035 1.32251 D22 -2.86876 0.00000 0.00000 -0.00024 -0.00024 -2.86900 D23 -0.82019 0.00001 0.00000 -0.00005 -0.00005 -0.82023 D24 0.54760 0.00001 0.00000 0.00042 0.00042 0.54802 D25 -2.65886 0.00001 0.00000 0.00026 0.00026 -2.65860 D26 -1.55146 0.00001 0.00000 0.00033 0.00033 -1.55113 D27 1.52527 0.00000 0.00000 0.00016 0.00016 1.52543 D28 2.68183 0.00000 0.00000 0.00013 0.00013 2.68196 D29 -0.52463 -0.00001 0.00000 -0.00003 -0.00003 -0.52466 D30 -0.03096 0.00000 0.00000 -0.00017 -0.00017 -0.03113 D31 3.09136 -0.00001 0.00000 -0.00013 -0.00013 3.09122 D32 -3.10579 0.00000 0.00000 0.00000 0.00000 -3.10579 D33 0.01653 0.00000 0.00000 0.00004 0.00004 0.01657 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000367 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-3.686729D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3416 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4717 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0852 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5212 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0855 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5501 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0953 -DE/DX = 0.0 ! ! R8 R(3,14) 1.1022 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5212 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1022 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0953 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3416 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0855 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0852 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7399 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.9838 -DE/DX = 0.0 ! ! A3 A(6,1,9) 118.2673 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.295 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.2387 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.3592 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.2702 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.6294 -DE/DX = 0.0 ! ! A9 A(2,3,14) 108.542 -DE/DX = 0.0 ! ! A10 A(4,3,7) 109.7542 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.2662 -DE/DX = 0.0 ! ! A12 A(7,3,14) 107.2768 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.2702 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.2662 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.7542 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.542 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.6294 -DE/DX = 0.0 ! ! A18 A(10,4,11) 107.2768 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.295 -DE/DX = 0.0 ! ! A20 A(4,5,12) 118.3592 -DE/DX = 0.0 ! ! A21 A(6,5,12) 121.2387 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7399 -DE/DX = 0.0 ! ! A23 A(1,6,13) 118.2673 -DE/DX = 0.0 ! ! A24 A(5,6,13) 120.9838 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.774 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -177.9487 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 177.1217 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.947 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -14.8724 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 166.2026 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) 166.2026 -DE/DX = 0.0 ! ! D8 D(9,1,6,13) -12.7225 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 31.375 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 153.6575 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -88.8922 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) -152.3415 -DE/DX = 0.0 ! ! D13 D(8,2,3,7) -30.0591 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 87.3913 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -44.0447 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 75.7938 -DE/DX = 0.0 ! ! D17 D(2,3,4,11) -166.8317 -DE/DX = 0.0 ! ! D18 D(7,3,4,5) -166.8317 -DE/DX = 0.0 ! ! D19 D(7,3,4,10) -46.9932 -DE/DX = 0.0 ! ! D20 D(7,3,4,11) 70.3812 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 75.7938 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -164.3676 -DE/DX = 0.0 ! ! D23 D(14,3,4,11) -46.9932 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 31.375 -DE/DX = 0.0 ! ! D25 D(3,4,5,12) -152.3415 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -88.8922 -DE/DX = 0.0 ! ! D27 D(10,4,5,12) 87.3913 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 153.6575 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -30.0591 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.774 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) 177.1217 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) -177.9487 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 0.947 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050779 0.734118 1.259236 2 6 0 0.050779 1.428513 0.115861 3 6 0 0.313596 0.708795 -1.198281 4 6 0 -0.313596 -0.708795 -1.198281 5 6 0 -0.050779 -1.428513 0.115861 6 6 0 0.050779 -0.734118 1.259236 7 1 0 -0.079887 1.287687 -2.040706 8 1 0 0.010035 2.513231 0.110490 9 1 0 -0.191883 1.239500 2.209099 10 1 0 -1.403386 -0.624310 -1.339778 11 1 0 0.079887 -1.287687 -2.040706 12 1 0 -0.010035 -2.513231 0.110490 13 1 0 0.191883 -1.239500 2.209099 14 1 0 1.403386 0.624310 -1.339778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341568 0.000000 3 C 2.484512 1.521196 0.000000 4 C 2.861898 2.535315 1.550139 0.000000 5 C 2.446279 2.858830 2.535315 1.521196 0.000000 6 C 1.471744 2.446279 2.861898 2.484512 1.341568 7 H 3.346177 2.165107 1.095274 2.179505 3.468338 8 H 2.118622 1.085496 2.249671 3.492717 3.942217 9 H 1.085155 2.115716 3.485311 3.926946 3.394090 10 H 3.229512 2.906469 2.178352 1.102180 2.143635 11 H 3.872259 3.468338 2.179505 1.095274 2.165107 12 H 3.444786 3.942217 3.492717 2.249671 1.085496 13 H 2.203700 3.394090 3.926946 3.485311 2.115716 14 H 2.980189 2.143635 1.102180 2.178352 2.906469 6 7 8 9 10 6 C 0.000000 7 H 3.872259 0.000000 8 H 3.444786 2.477436 0.000000 9 H 2.203700 4.251554 2.463193 0.000000 10 H 2.980189 2.428720 3.734327 4.187607 0.000000 11 H 3.346177 2.580325 4.368009 4.951906 1.769595 12 H 2.118622 4.368009 5.026502 4.303512 2.759117 13 H 1.085155 4.951906 4.303512 2.508529 3.939273 14 H 3.229512 1.769595 2.759117 3.939273 3.071973 11 12 13 14 11 H 0.000000 12 H 2.477436 0.000000 13 H 4.251554 2.463193 0.000000 14 H 2.428720 3.734327 4.187607 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050779 0.734118 1.259236 2 6 0 0.050779 1.428513 0.115861 3 6 0 0.313596 0.708795 -1.198281 4 6 0 -0.313596 -0.708795 -1.198281 5 6 0 -0.050779 -1.428513 0.115861 6 6 0 0.050779 -0.734118 1.259236 7 1 0 -0.079887 1.287687 -2.040706 8 1 0 0.010035 2.513231 0.110490 9 1 0 -0.191883 1.239500 2.209099 10 1 0 -1.403386 -0.624310 -1.339778 11 1 0 0.079887 -1.287687 -2.040706 12 1 0 -0.010035 -2.513231 0.110490 13 1 0 0.191883 -1.239500 2.209099 14 1 0 1.403386 0.624310 -1.339778 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0304258 5.0240899 2.6713005 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RB3LYP|3-21G|C6H8|AS11511|05-Dec -2013|0||# opt b3lyp/3-21g geom=connectivity||Title Card Required||0,1 |C,-0.050779,0.734118,1.259236|C,0.050779,1.428513,0.115861|C,0.313596 ,0.708795,-1.198281|C,-0.313596,-0.708795,-1.198281|C,-0.050779,-1.428 513,0.115861|C,0.050779,-0.734118,1.259236|H,-0.079887,1.287687,-2.040 706|H,0.010035,2.513231,0.11049|H,-0.191883,1.2395,2.209099|H,-1.40338 6,-0.62431,-1.339778|H,0.079887,-1.287687,-2.040706|H,-0.010035,-2.513 231,0.11049|H,0.191883,-1.2395,2.209099|H,1.403386,0.62431,-1.339778|| Version=EM64W-G09RevD.01|State=1-A|HF=-232.1456647|RMSD=8.605e-009|RMS F=3.316e-005|Dipole=0.,0.,-0.1597472|Quadrupole=-2.5759646,1.201777,1. 3741876,-0.1070436,0.,0.|PG=C02 [X(C6H8)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 19:22:13 2013.