Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4452. 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 14-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfcyclodiene.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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. -0.70353 1.26506 C 0. 0.70353 1.26506 C 0. 1.39466 0.06718 C 0. -1.39466 0.06718 H 0. -1.25787 2.21472 H 0. 1.25787 2.21472 H 0. 2.4943 0.07259 H 0. -2.4943 0.07259 C 0. -0.69217 -1.15096 H -0.87337 -0.99878 -1.6875 H 0.87337 -0.99878 -1.6875 C 0. 0.69217 -1.15096 H -0.87337 0.99878 -1.6875 H 0.87337 0.99878 -1.6875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4071 estimate D2E/DX2 ! ! R2 R(1,4) 1.383 estimate D2E/DX2 ! ! R3 R(1,5) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.383 estimate D2E/DX2 ! ! R5 R(2,6) 1.0996 estimate D2E/DX2 ! ! R6 R(3,7) 1.0997 estimate D2E/DX2 ! ! R7 R(3,12) 1.4062 estimate D2E/DX2 ! ! R8 R(4,8) 1.0997 estimate D2E/DX2 ! ! R9 R(4,9) 1.4062 estimate D2E/DX2 ! ! R10 R(9,10) 1.0699 estimate D2E/DX2 ! ! R11 R(9,11) 1.0699 estimate D2E/DX2 ! ! R12 R(9,12) 1.3843 estimate D2E/DX2 ! ! R13 R(12,13) 1.0699 estimate D2E/DX2 ! ! R14 R(12,14) 1.0699 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.9831 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.2732 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.7436 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9831 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.2732 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.7436 estimate D2E/DX2 ! ! A7 A(2,3,7) 119.7009 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0454 estimate D2E/DX2 ! ! A9 A(7,3,12) 120.2537 estimate D2E/DX2 ! ! A10 A(1,4,8) 119.7009 estimate D2E/DX2 ! ! A11 A(1,4,9) 120.0454 estimate D2E/DX2 ! ! A12 A(8,4,9) 120.2537 estimate D2E/DX2 ! ! A13 A(4,9,10) 106.9338 estimate D2E/DX2 ! ! A14 A(4,9,11) 106.9338 estimate D2E/DX2 ! ! A15 A(4,9,12) 119.9714 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4362 estimate D2E/DX2 ! ! A17 A(10,9,12) 106.6531 estimate D2E/DX2 ! ! A18 A(11,9,12) 106.6531 estimate D2E/DX2 ! ! A19 A(3,12,9) 119.9714 estimate D2E/DX2 ! ! A20 A(3,12,13) 106.9338 estimate D2E/DX2 ! ! A21 A(3,12,14) 106.9338 estimate D2E/DX2 ! ! A22 A(9,12,13) 106.6531 estimate D2E/DX2 ! ! A23 A(9,12,14) 106.6531 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.4362 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 0.0 estimate D2E/DX2 ! ! D7 D(5,1,4,8) 0.0 estimate D2E/DX2 ! ! D8 D(5,1,4,9) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D11 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D12 D(6,2,3,12) 180.0 estimate D2E/DX2 ! ! D13 D(2,3,12,9) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,12,13) 121.4256 estimate D2E/DX2 ! ! D15 D(2,3,12,14) -121.4256 estimate D2E/DX2 ! ! D16 D(7,3,12,9) 180.0 estimate D2E/DX2 ! ! D17 D(7,3,12,13) -58.5744 estimate D2E/DX2 ! ! D18 D(7,3,12,14) 58.5744 estimate D2E/DX2 ! ! D19 D(1,4,9,10) -121.4256 estimate D2E/DX2 ! ! D20 D(1,4,9,11) 121.4256 estimate D2E/DX2 ! ! D21 D(1,4,9,12) 0.0 estimate D2E/DX2 ! ! D22 D(8,4,9,10) 58.5744 estimate D2E/DX2 ! ! D23 D(8,4,9,11) -58.5744 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 180.0 estimate D2E/DX2 ! ! D25 D(4,9,12,3) 0.0 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -121.5638 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 121.5638 estimate D2E/DX2 ! ! D28 D(10,9,12,3) 121.5638 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 0.0 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -116.8724 estimate D2E/DX2 ! ! D31 D(11,9,12,3) -121.5638 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 116.8724 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 0.0 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 0.000000 -0.703526 1.265064 2 6 0 0.000000 0.703526 1.265064 3 6 0 0.000000 1.394656 0.067178 4 6 0 0.000000 -1.394656 0.067178 5 1 0 0.000000 -1.257866 2.214721 6 1 0 0.000000 1.257866 2.214721 7 1 0 0.000000 2.494297 0.072595 8 1 0 0.000000 -2.494297 0.072595 9 6 0 0.000000 -0.692173 -1.150960 10 1 0 -0.873375 -0.998780 -1.687503 11 1 0 0.873375 -0.998780 -1.687503 12 6 0 0.000000 0.692173 -1.150960 13 1 0 -0.873375 0.998780 -1.687503 14 1 0 0.873375 0.998780 -1.687503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407052 0.000000 3 C 2.416050 1.382964 0.000000 4 C 1.382964 2.416050 2.789311 0.000000 5 H 1.099610 2.179199 3.412890 2.151895 0.000000 6 H 2.179199 1.099610 2.151895 3.412890 2.515733 7 H 3.412925 2.151475 1.099655 3.888957 4.320583 8 H 2.151475 3.412925 3.888957 1.099655 2.473351 9 C 2.416050 2.790187 2.416343 1.406179 3.412890 10 H 3.093155 3.518278 3.093577 1.999602 4.007152 11 H 3.093155 3.518278 3.093577 1.999602 4.007152 12 C 2.790187 2.416050 1.406179 2.416343 3.889789 13 H 3.518278 3.093155 1.999602 3.093577 4.591578 14 H 3.518278 3.093155 1.999602 3.093577 4.591578 6 7 8 9 10 6 H 0.000000 7 H 2.473351 0.000000 8 H 4.320583 4.988595 0.000000 9 C 3.889789 3.413309 2.178242 0.000000 10 H 4.591578 4.007782 2.469271 1.069892 0.000000 11 H 4.591578 4.007782 2.469271 1.069892 1.746749 12 C 3.412890 2.178242 3.413309 1.384347 1.977368 13 H 4.007152 2.469271 4.007782 1.977368 1.997559 14 H 4.007152 2.469271 4.007782 1.977368 2.653559 11 12 13 14 11 H 0.000000 12 C 1.977368 0.000000 13 H 2.653559 1.069892 0.000000 14 H 1.997559 1.069892 1.746749 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.703526 1.265064 2 6 0 0.000000 -0.703526 1.265064 3 6 0 0.000000 -1.394656 0.067178 4 6 0 0.000000 1.394656 0.067178 5 1 0 0.000000 1.257866 2.214721 6 1 0 0.000000 -1.257866 2.214721 7 1 0 0.000000 -2.494297 0.072595 8 1 0 0.000000 2.494297 0.072595 9 6 0 0.000000 0.692173 -1.150960 10 1 0 0.873375 0.998780 -1.687503 11 1 0 -0.873375 0.998780 -1.687503 12 6 0 0.000000 -0.692173 -1.150960 13 1 0 0.873375 -0.998780 -1.687503 14 1 0 -0.873375 -0.998780 -1.687503 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4409166 5.3363754 2.7853868 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.0917027142 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 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= 106 RedAO= T EigKep= 6.92D-04 NBF= 39 14 14 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 14 39 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (A2) (B2) (B2) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (B2) (B1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=20386302. 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) = -233.365338904 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) Virtual (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (A2) (B2) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (B1) (B2) (A2) (A1) (A1) (A1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17611 -10.17611 -10.17351 -10.17302 -10.16180 Alpha occ. eigenvalues -- -10.16123 -0.86171 -0.75624 -0.74306 -0.60833 Alpha occ. eigenvalues -- -0.59781 -0.50774 -0.49441 -0.45458 -0.43507 Alpha occ. eigenvalues -- -0.40288 -0.39265 -0.36658 -0.32804 -0.31529 Alpha occ. eigenvalues -- -0.30080 -0.18059 Alpha virt. eigenvalues -- -0.02489 0.08218 0.11159 0.12376 0.12443 Alpha virt. eigenvalues -- 0.14759 0.17968 0.18579 0.20558 0.24777 Alpha virt. eigenvalues -- 0.27673 0.27733 0.32514 0.32894 0.47057 Alpha virt. eigenvalues -- 0.48932 0.53220 0.53765 0.57382 0.59834 Alpha virt. eigenvalues -- 0.61714 0.62184 0.62468 0.64595 0.65547 Alpha virt. eigenvalues -- 0.67140 0.67663 0.71869 0.75716 0.81889 Alpha virt. eigenvalues -- 0.83877 0.85087 0.85322 0.86684 0.88703 Alpha virt. eigenvalues -- 0.92189 0.94089 0.94995 0.95890 0.97056 Alpha virt. eigenvalues -- 1.01249 1.05615 1.15818 1.18279 1.24193 Alpha virt. eigenvalues -- 1.25204 1.36688 1.46537 1.49406 1.49963 Alpha virt. eigenvalues -- 1.51430 1.66404 1.79594 1.86546 1.91027 Alpha virt. eigenvalues -- 1.91059 1.93881 2.00711 2.04821 2.07021 Alpha virt. eigenvalues -- 2.07392 2.21409 2.22961 2.24633 2.27970 Alpha virt. eigenvalues -- 2.28548 2.31629 2.42563 2.51804 2.53924 Alpha virt. eigenvalues -- 2.64541 2.66710 2.69567 2.72994 2.73298 Alpha virt. eigenvalues -- 2.76714 3.03279 3.33686 4.10764 4.16920 Alpha virt. eigenvalues -- 4.24614 4.36440 4.41869 4.72073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.856475 0.430134 -0.031528 0.665933 0.361709 -0.051342 2 C 0.430134 4.856475 0.665933 -0.031528 -0.051342 0.361709 3 C -0.031528 0.665933 4.915602 -0.035934 0.006221 -0.048160 4 C 0.665933 -0.031528 -0.035934 4.915602 -0.048160 0.006221 5 H 0.361709 -0.051342 0.006221 -0.048160 0.622256 -0.006752 6 H -0.051342 0.361709 -0.048160 0.006221 -0.006752 0.622256 7 H 0.005667 -0.035708 0.362730 0.000100 -0.000145 -0.007531 8 H -0.035708 0.005667 0.000100 0.362730 -0.007531 -0.000145 9 C -0.030897 -0.042188 -0.034967 0.392660 0.007841 -0.000185 10 H -0.002452 0.002470 0.003437 -0.040898 -0.000255 0.000029 11 H -0.002452 0.002470 0.003437 -0.040898 -0.000255 0.000029 12 C -0.042188 -0.030897 0.392660 -0.034967 -0.000185 0.007841 13 H 0.002470 -0.002452 -0.040898 0.003437 0.000029 -0.000255 14 H 0.002470 -0.002452 -0.040898 0.003437 0.000029 -0.000255 7 8 9 10 11 12 1 C 0.005667 -0.035708 -0.030897 -0.002452 -0.002452 -0.042188 2 C -0.035708 0.005667 -0.042188 0.002470 0.002470 -0.030897 3 C 0.362730 0.000100 -0.034967 0.003437 0.003437 0.392660 4 C 0.000100 0.362730 0.392660 -0.040898 -0.040898 -0.034967 5 H -0.000145 -0.007531 0.007841 -0.000255 -0.000255 -0.000185 6 H -0.007531 -0.000145 -0.000185 0.000029 0.000029 0.007841 7 H 0.607216 0.000009 0.006702 -0.000273 -0.000273 -0.055686 8 H 0.000009 0.607216 -0.055686 -0.001829 -0.001829 0.006702 9 C 0.006702 -0.055686 5.033514 0.375009 0.375009 0.356010 10 H -0.000273 -0.001829 0.375009 0.613031 -0.035637 -0.044128 11 H -0.000273 -0.001829 0.375009 -0.035637 0.613031 -0.044128 12 C -0.055686 0.006702 0.356010 -0.044128 -0.044128 5.033514 13 H -0.001829 -0.000273 -0.044128 -0.028236 0.008133 0.375009 14 H -0.001829 -0.000273 -0.044128 0.008133 -0.028236 0.375009 13 14 1 C 0.002470 0.002470 2 C -0.002452 -0.002452 3 C -0.040898 -0.040898 4 C 0.003437 0.003437 5 H 0.000029 0.000029 6 H -0.000255 -0.000255 7 H -0.001829 -0.001829 8 H -0.000273 -0.000273 9 C -0.044128 -0.044128 10 H -0.028236 0.008133 11 H 0.008133 -0.028236 12 C 0.375009 0.375009 13 H 0.613031 -0.035637 14 H -0.035637 0.613031 Mulliken charges: 1 1 C -0.128290 2 C -0.128290 3 C -0.117734 4 C -0.117734 5 H 0.116540 6 H 0.116540 7 H 0.120850 8 H 0.120850 9 C -0.294566 10 H 0.151600 11 H 0.151600 12 C -0.294566 13 H 0.151600 14 H 0.151600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011750 2 C -0.011750 3 C 0.003116 4 C 0.003116 9 C 0.008634 12 C 0.008634 Electronic spatial extent (au): = 487.2104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7510 Tot= 0.7510 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9396 YY= -34.9760 ZZ= -34.6189 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0948 YY= 0.8689 ZZ= 1.2260 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.3181 XYY= 0.0000 XXY= 0.0000 XXZ= -4.5809 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2164 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -51.7812 YYYY= -284.8741 ZZZZ= -301.4700 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -63.4043 XXZZ= -60.0992 YYZZ= -101.4641 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.250917027142D+02 E-N=-9.904911944696D+02 KE= 2.318828503895D+02 Symmetry A1 KE= 1.141974860924D+02 Symmetry A2 KE= 4.559508706009D+00 Symmetry B1 KE= 3.821650338012D+00 Symmetry B2 KE= 1.093042052531D+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 0.000000000 -0.065942035 -0.020993814 2 6 0.000000000 0.065942035 -0.020993814 3 6 0.000000000 0.018102967 0.105589603 4 6 0.000000000 -0.018102967 0.105589603 5 1 0.000000000 0.004474824 -0.006603020 6 1 0.000000000 -0.004474824 -0.006603020 7 1 0.000000000 -0.008101749 -0.001176585 8 1 0.000000000 0.008101749 -0.001176585 9 6 0.000000000 -0.086269715 -0.039581858 10 1 -0.009944286 -0.019092545 -0.018617163 11 1 0.009944286 -0.019092545 -0.018617163 12 6 0.000000000 0.086269715 -0.039581858 13 1 -0.009944286 0.019092545 -0.018617163 14 1 0.009944286 0.019092545 -0.018617163 ------------------------------------------------------------------- Cartesian Forces: Max 0.105589603 RMS 0.035874008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147559646 RMS 0.025212002 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02066 0.02072 0.02129 0.02148 0.02152 Eigenvalues --- 0.02219 0.02244 0.04448 0.04699 0.06655 Eigenvalues --- 0.06866 0.10933 0.10937 0.10984 0.13224 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22035 0.22187 0.33720 0.33720 0.33725 Eigenvalues --- 0.33725 0.37244 0.37244 0.37244 0.37244 Eigenvalues --- 0.41607 0.41619 0.44566 0.47093 0.47236 Eigenvalues --- 0.48490 RFO step: Lambda=-8.85287229D-02 EMin= 2.06634086D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.05976321 RMS(Int)= 0.00083698 Iteration 2 RMS(Cart)= 0.00099493 RMS(Int)= 0.00032715 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00032715 ClnCor: largest displacement from symmetrization is 5.18D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65894 0.04836 0.00000 0.05757 0.05716 2.71611 R2 2.61342 -0.03045 0.00000 -0.04125 -0.04146 2.57196 R3 2.07796 -0.00796 0.00000 -0.01336 -0.01336 2.06461 R4 2.61342 -0.03045 0.00000 -0.04125 -0.04146 2.57196 R5 2.07796 -0.00796 0.00000 -0.01336 -0.01336 2.06461 R6 2.07805 -0.00811 0.00000 -0.01361 -0.01361 2.06444 R7 2.65729 0.07809 0.00000 0.10796 0.10815 2.76544 R8 2.07805 -0.00811 0.00000 -0.01361 -0.01361 2.06444 R9 2.65729 0.07809 0.00000 0.10796 0.10815 2.76544 R10 2.02180 0.02293 0.00000 0.03554 0.03554 2.05734 R11 2.02180 0.02293 0.00000 0.03554 0.03554 2.05734 R12 2.61604 0.14756 0.00000 0.19118 0.19158 2.80762 R13 2.02180 0.02293 0.00000 0.03554 0.03554 2.05734 R14 2.02180 0.02293 0.00000 0.03554 0.03554 2.05734 A1 2.09410 0.01640 0.00000 0.01724 0.01646 2.11056 A2 2.09916 -0.00876 0.00000 -0.01022 -0.00983 2.08934 A3 2.08992 -0.00765 0.00000 -0.00702 -0.00663 2.08329 A4 2.09410 0.01640 0.00000 0.01724 0.01646 2.11056 A5 2.09916 -0.00876 0.00000 -0.01022 -0.00983 2.08934 A6 2.08992 -0.00765 0.00000 -0.00702 -0.00663 2.08329 A7 2.08917 -0.00510 0.00000 -0.01022 -0.01012 2.07905 A8 2.09519 0.01257 0.00000 0.02722 0.02704 2.12223 A9 2.09882 -0.00746 0.00000 -0.01701 -0.01691 2.08191 A10 2.08917 -0.00510 0.00000 -0.01022 -0.01012 2.07905 A11 2.09519 0.01257 0.00000 0.02722 0.02704 2.12223 A12 2.09882 -0.00746 0.00000 -0.01701 -0.01691 2.08191 A13 1.86635 0.00486 0.00000 0.00105 0.00140 1.86775 A14 1.86635 0.00486 0.00000 0.00105 0.00140 1.86775 A15 2.09390 -0.02897 0.00000 -0.04446 -0.04350 2.05040 A16 1.91002 -0.01298 0.00000 -0.04356 -0.04425 1.86577 A17 1.86145 0.01583 0.00000 0.04083 0.04050 1.90195 A18 1.86145 0.01583 0.00000 0.04083 0.04050 1.90195 A19 2.09390 -0.02897 0.00000 -0.04446 -0.04350 2.05040 A20 1.86635 0.00486 0.00000 0.00105 0.00140 1.86775 A21 1.86635 0.00486 0.00000 0.00105 0.00140 1.86775 A22 1.86145 0.01583 0.00000 0.04083 0.04050 1.90195 A23 1.86145 0.01583 0.00000 0.04083 0.04050 1.90195 A24 1.91002 -0.01298 0.00000 -0.04356 -0.04425 1.86577 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.11928 0.00509 0.00000 0.02469 0.02483 2.14410 D15 -2.11928 -0.00509 0.00000 -0.02469 -0.02483 -2.14410 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.02232 0.00509 0.00000 0.02469 0.02483 -0.99749 D18 1.02232 -0.00509 0.00000 -0.02469 -0.02483 0.99749 D19 -2.11928 -0.00509 0.00000 -0.02469 -0.02483 -2.14410 D20 2.11928 0.00509 0.00000 0.02469 0.02483 2.14410 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.02232 -0.00509 0.00000 -0.02469 -0.02483 0.99749 D23 -1.02232 0.00509 0.00000 0.02469 0.02483 -0.99749 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.12169 0.00023 0.00000 -0.00520 -0.00487 -2.12656 D27 2.12169 -0.00023 0.00000 0.00520 0.00487 2.12656 D28 2.12169 -0.00023 0.00000 0.00520 0.00487 2.12656 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.03981 -0.00047 0.00000 0.01041 0.00974 -2.03007 D31 -2.12169 0.00023 0.00000 -0.00520 -0.00487 -2.12656 D32 2.03981 0.00047 0.00000 -0.01041 -0.00974 2.03007 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.147560 0.000450 NO RMS Force 0.025212 0.000300 NO Maximum Displacement 0.185306 0.001800 NO RMS Displacement 0.059639 0.001200 NO Predicted change in Energy=-4.483853D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.718651 1.275596 2 6 0 0.000000 0.718651 1.275596 3 6 0 0.000000 1.418123 0.108067 4 6 0 0.000000 -1.418123 0.108067 5 1 0 0.000000 -1.260128 2.224518 6 1 0 0.000000 1.260128 2.224518 7 1 0 0.000000 2.510036 0.142481 8 1 0 0.000000 -2.510036 0.142481 9 6 0 0.000000 -0.742864 -1.190237 10 1 0 -0.874596 -1.096839 -1.733417 11 1 0 0.874596 -1.096839 -1.733417 12 6 0 0.000000 0.742864 -1.190237 13 1 0 -0.874596 1.096839 -1.733417 14 1 0 0.874596 1.096839 -1.733417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437302 0.000000 3 C 2.434939 1.361023 0.000000 4 C 1.361023 2.434939 2.836247 0.000000 5 H 1.092543 2.194543 3.413560 2.122340 0.000000 6 H 2.194543 1.092543 2.122340 3.413560 2.520256 7 H 3.421749 2.119672 1.092454 3.928310 4.306856 8 H 2.119672 3.421749 3.928310 1.092454 2.428404 9 C 2.465952 2.866419 2.521004 1.463410 3.453710 10 H 3.156280 3.621475 3.237440 2.063785 4.056702 11 H 3.156280 3.621475 3.237440 2.063785 4.056702 12 C 2.866419 2.465952 1.463410 2.521004 3.958854 13 H 3.621475 3.156280 2.063785 3.237440 4.688866 14 H 3.621475 3.156280 2.063785 3.237440 4.688866 6 7 8 9 10 6 H 0.000000 7 H 2.428404 0.000000 8 H 4.306856 5.020071 0.000000 9 C 3.958854 3.515322 2.213376 0.000000 10 H 4.688866 4.158540 2.506200 1.088697 0.000000 11 H 4.688866 4.158540 2.506200 1.088697 1.749193 12 C 3.453710 2.213376 3.515322 1.485727 2.108191 13 H 4.056702 2.506200 4.158540 2.108191 2.193678 14 H 4.056702 2.506200 4.158540 2.108191 2.805690 11 12 13 14 11 H 0.000000 12 C 2.108191 0.000000 13 H 2.805690 1.088697 0.000000 14 H 2.193678 1.088697 1.749193 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.718651 1.272836 2 6 0 0.000000 -0.718651 1.272836 3 6 0 0.000000 -1.418123 0.105307 4 6 0 0.000000 1.418123 0.105307 5 1 0 0.000000 1.260128 2.221758 6 1 0 0.000000 -1.260128 2.221758 7 1 0 0.000000 -2.510036 0.139721 8 1 0 0.000000 2.510036 0.139721 9 6 0 0.000000 0.742864 -1.192997 10 1 0 0.874596 1.096839 -1.736177 11 1 0 -0.874596 1.096839 -1.736177 12 6 0 0.000000 -0.742864 -1.192997 13 1 0 0.874596 -1.096839 -1.736177 14 1 0 -0.874596 -1.096839 -1.736177 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1707276 5.1323063 2.6593102 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.3696062460 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 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= 106 RedAO= T EigKep= 8.74D-04 NBF= 39 14 14 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 14 39 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfcyclodiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=20386302. 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) = -233.407031351 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0089 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 0.000000000 -0.031265054 -0.011634820 2 6 0.000000000 0.031265054 -0.011634820 3 6 0.000000000 0.000172652 0.048234006 4 6 0.000000000 -0.000172652 0.048234006 5 1 0.000000000 0.002838263 -0.002186480 6 1 0.000000000 -0.002838263 -0.002186480 7 1 0.000000000 -0.002998584 -0.002683386 8 1 0.000000000 0.002998584 -0.002683386 9 6 0.000000000 -0.028178673 -0.015252435 10 1 -0.002595823 -0.005815313 -0.008238443 11 1 0.002595823 -0.005815313 -0.008238443 12 6 0.000000000 0.028178673 -0.015252435 13 1 -0.002595823 0.005815313 -0.008238443 14 1 0.002595823 0.005815313 -0.008238443 ------------------------------------------------------------------- Cartesian Forces: Max 0.048234006 RMS 0.014979320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045976516 RMS 0.009124536 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.17D-02 DEPred=-4.48D-02 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2529D-01 Trust test= 9.30D-01 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02066 0.02074 0.02130 0.02149 0.02150 Eigenvalues --- 0.02221 0.02242 0.04537 0.04758 0.06595 Eigenvalues --- 0.06893 0.10732 0.10756 0.11143 0.13018 Eigenvalues --- 0.15943 0.16000 0.16000 0.16000 0.21909 Eigenvalues --- 0.22000 0.22052 0.33720 0.33720 0.33725 Eigenvalues --- 0.33728 0.37244 0.37244 0.37244 0.37423 Eigenvalues --- 0.41681 0.42013 0.43165 0.46989 0.47305 Eigenvalues --- 0.52714 RFO step: Lambda=-3.18526225D-03 EMin= 2.06612695D-02 Quartic linear search produced a step of 0.78202. Iteration 1 RMS(Cart)= 0.04758023 RMS(Int)= 0.00084460 Iteration 2 RMS(Cart)= 0.00089974 RMS(Int)= 0.00044312 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00044312 ClnCor: largest displacement from symmetrization is 2.10D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71611 0.01943 0.04470 0.00879 0.05280 2.76891 R2 2.57196 -0.01648 -0.03242 -0.01937 -0.05216 2.51980 R3 2.06461 -0.00331 -0.01044 -0.00312 -0.01356 2.05104 R4 2.57196 -0.01648 -0.03242 -0.01937 -0.05216 2.51980 R5 2.06461 -0.00331 -0.01044 -0.00312 -0.01356 2.05104 R6 2.06444 -0.00308 -0.01064 -0.00168 -0.01232 2.05212 R7 2.76544 0.03100 0.08458 0.01163 0.09650 2.86195 R8 2.06444 -0.00308 -0.01064 -0.00168 -0.01232 2.05212 R9 2.76544 0.03100 0.08458 0.01163 0.09650 2.86195 R10 2.05734 0.00809 0.02779 0.00059 0.02838 2.08572 R11 2.05734 0.00809 0.02779 0.00059 0.02838 2.08572 R12 2.80762 0.04598 0.14982 -0.02860 0.12191 2.92953 R13 2.05734 0.00809 0.02779 0.00059 0.02838 2.08572 R14 2.05734 0.00809 0.02779 0.00059 0.02838 2.08572 A1 2.11056 0.00442 0.01287 -0.00960 0.00195 2.11251 A2 2.08934 -0.00364 -0.00769 -0.00909 -0.01612 2.07322 A3 2.08329 -0.00078 -0.00518 0.01869 0.01417 2.09746 A4 2.11056 0.00442 0.01287 -0.00960 0.00195 2.11251 A5 2.08934 -0.00364 -0.00769 -0.00909 -0.01612 2.07322 A6 2.08329 -0.00078 -0.00518 0.01869 0.01417 2.09746 A7 2.07905 -0.00048 -0.00792 0.01716 0.00940 2.08845 A8 2.12223 0.00630 0.02114 0.01687 0.03770 2.15992 A9 2.08191 -0.00582 -0.01323 -0.03403 -0.04710 2.03481 A10 2.07905 -0.00048 -0.00792 0.01716 0.00940 2.08845 A11 2.12223 0.00630 0.02114 0.01687 0.03770 2.15992 A12 2.08191 -0.00582 -0.01323 -0.03403 -0.04710 2.03481 A13 1.86775 0.00361 0.00110 0.02616 0.02763 1.89538 A14 1.86775 0.00361 0.00110 0.02616 0.02763 1.89538 A15 2.05040 -0.01072 -0.03401 -0.00726 -0.03965 2.01075 A16 1.86577 -0.00533 -0.03460 -0.04619 -0.08120 1.78457 A17 1.90195 0.00445 0.03168 -0.00163 0.02990 1.93186 A18 1.90195 0.00445 0.03168 -0.00163 0.02990 1.93186 A19 2.05040 -0.01072 -0.03401 -0.00726 -0.03965 2.01075 A20 1.86775 0.00361 0.00110 0.02616 0.02763 1.89538 A21 1.86775 0.00361 0.00110 0.02616 0.02763 1.89538 A22 1.90195 0.00445 0.03168 -0.00163 0.02990 1.93186 A23 1.90195 0.00445 0.03168 -0.00163 0.02990 1.93186 A24 1.86577 -0.00533 -0.03460 -0.04619 -0.08120 1.78457 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.14410 0.00135 0.01942 0.01411 0.03363 2.17773 D15 -2.14410 -0.00135 -0.01942 -0.01411 -0.03363 -2.17773 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.99749 0.00135 0.01942 0.01411 0.03363 -0.96386 D18 0.99749 -0.00135 -0.01942 -0.01411 -0.03363 0.96386 D19 -2.14410 -0.00135 -0.01942 -0.01411 -0.03363 -2.17773 D20 2.14410 0.00135 0.01942 0.01411 0.03363 2.17773 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.99749 -0.00135 -0.01942 -0.01411 -0.03363 0.96386 D23 -0.99749 0.00135 0.01942 0.01411 0.03363 -0.96386 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.12656 -0.00072 -0.00381 -0.02847 -0.03203 -2.15859 D27 2.12656 0.00072 0.00381 0.02847 0.03203 2.15859 D28 2.12656 0.00072 0.00381 0.02847 0.03203 2.15859 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.03007 0.00143 0.00762 0.05694 0.06407 -1.96600 D31 -2.12656 -0.00072 -0.00381 -0.02847 -0.03203 -2.15859 D32 2.03007 -0.00143 -0.00762 -0.05694 -0.06407 1.96600 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.045977 0.000450 NO RMS Force 0.009125 0.000300 NO Maximum Displacement 0.128854 0.001800 NO RMS Displacement 0.047428 0.001200 NO Predicted change in Energy=-5.861963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.732621 1.297818 2 6 0 0.000000 0.732621 1.297818 3 6 0 0.000000 1.420138 0.155305 4 6 0 0.000000 -1.420138 0.155305 5 1 0 0.000000 -1.255278 2.249052 6 1 0 0.000000 1.255278 2.249052 7 1 0 0.000000 2.505757 0.181424 8 1 0 0.000000 -2.505757 0.181424 9 6 0 0.000000 -0.775120 -1.214950 10 1 0 -0.859250 -1.165025 -1.787529 11 1 0 0.859250 -1.165025 -1.787529 12 6 0 0.000000 0.775120 -1.214950 13 1 0 -0.859250 1.165025 -1.787529 14 1 0 0.859250 1.165025 -1.787529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465242 0.000000 3 C 2.437152 1.333423 0.000000 4 C 1.333423 2.437152 2.840277 0.000000 5 H 1.085365 2.203767 3.397298 2.100228 0.000000 6 H 2.203767 1.085365 2.100228 3.397298 2.510557 7 H 3.425409 2.095316 1.085933 3.925982 4.291908 8 H 2.095316 3.425409 3.925982 1.085933 2.416357 9 C 2.513127 2.930407 2.587809 1.514479 3.497121 10 H 3.231818 3.722732 3.346040 2.139625 4.128007 11 H 3.231818 3.722732 3.346040 2.139625 4.128007 12 C 2.930407 2.513127 1.514479 2.587809 4.015199 13 H 3.722732 3.231818 2.139625 3.346040 4.784367 14 H 3.722732 3.231818 2.139625 3.346040 4.784367 6 7 8 9 10 6 H 0.000000 7 H 2.416357 0.000000 8 H 4.291908 5.011514 0.000000 9 C 4.015199 3.565671 2.223727 0.000000 10 H 4.784367 4.253202 2.532320 1.103714 0.000000 11 H 4.784367 4.253202 2.532320 1.103714 1.718501 12 C 3.497121 2.223727 3.565671 1.550241 2.197800 13 H 4.128007 2.532320 4.253202 2.197800 2.330051 14 H 4.128007 2.532320 4.253202 2.197800 2.895235 11 12 13 14 11 H 0.000000 12 C 2.197800 0.000000 13 H 2.895235 1.103714 0.000000 14 H 2.330051 1.103714 1.718501 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.732621 1.284888 2 6 0 0.000000 -0.732621 1.284888 3 6 0 0.000000 -1.420138 0.142375 4 6 0 0.000000 1.420138 0.142375 5 1 0 0.000000 1.255278 2.236122 6 1 0 0.000000 -1.255278 2.236122 7 1 0 0.000000 -2.505757 0.168494 8 1 0 0.000000 2.505757 0.168494 9 6 0 0.000000 0.775120 -1.227880 10 1 0 0.859250 1.165025 -1.800458 11 1 0 -0.859250 1.165025 -1.800458 12 6 0 0.000000 -0.775120 -1.227880 13 1 0 0.859250 -1.165025 -1.800458 14 1 0 -0.859250 -1.165025 -1.800458 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545943 4.9351725 2.5727558 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.3395072896 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 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= 106 RedAO= T EigKep= 1.01D-03 NBF= 39 14 14 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 14 39 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfcyclodiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=20386302. 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) = -233.415323355 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0100 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 0.000000000 0.003713613 0.003805267 2 6 0.000000000 -0.003713613 0.003805267 3 6 0.000000000 0.003751549 -0.007519544 4 6 0.000000000 -0.003751549 -0.007519544 5 1 0.000000000 -0.000282210 0.001495826 6 1 0.000000000 0.000282210 0.001495826 7 1 0.000000000 0.002065467 -0.001051024 8 1 0.000000000 -0.002065467 -0.001051024 9 6 0.000000000 -0.007629612 -0.003159835 10 1 -0.000568477 0.002390053 0.003214655 11 1 0.000568477 0.002390053 0.003214655 12 6 0.000000000 0.007629612 -0.003159835 13 1 -0.000568477 -0.002390053 0.003214655 14 1 0.000568477 -0.002390053 0.003214655 ------------------------------------------------------------------- Cartesian Forces: Max 0.007629612 RMS 0.003143483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007406439 RMS 0.001840598 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.29D-03 DEPred=-5.86D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 8.4853D-01 9.4067D-01 Trust test= 1.41D+00 RLast= 3.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02068 0.02077 0.02134 0.02147 0.02154 Eigenvalues --- 0.02223 0.02240 0.04539 0.04723 0.06524 Eigenvalues --- 0.06796 0.10588 0.10618 0.10898 0.12899 Eigenvalues --- 0.15583 0.16000 0.16000 0.16000 0.21863 Eigenvalues --- 0.22000 0.22125 0.33698 0.33720 0.33725 Eigenvalues --- 0.33835 0.36706 0.37244 0.37244 0.37244 Eigenvalues --- 0.37805 0.41644 0.42615 0.46557 0.47335 Eigenvalues --- 0.50379 RFO step: Lambda=-6.05222430D-04 EMin= 2.06806397D-02 Quartic linear search produced a step of -0.12609. Iteration 1 RMS(Cart)= 0.01021167 RMS(Int)= 0.00006910 Iteration 2 RMS(Cart)= 0.00007124 RMS(Int)= 0.00002419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002419 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76891 0.00212 -0.00666 0.01012 0.00350 2.77241 R2 2.51980 0.00741 0.00658 0.00759 0.01418 2.53399 R3 2.05104 0.00145 0.00171 0.00228 0.00399 2.05503 R4 2.51980 0.00741 0.00658 0.00759 0.01418 2.53399 R5 2.05104 0.00145 0.00171 0.00228 0.00399 2.05503 R6 2.05212 0.00204 0.00155 0.00393 0.00549 2.05760 R7 2.86195 -0.00285 -0.01217 0.00532 -0.00687 2.85508 R8 2.05212 0.00204 0.00155 0.00393 0.00549 2.05760 R9 2.86195 -0.00285 -0.01217 0.00532 -0.00687 2.85508 R10 2.08572 -0.00207 -0.00358 -0.00166 -0.00524 2.08047 R11 2.08572 -0.00207 -0.00358 -0.00166 -0.00524 2.08047 R12 2.92953 0.00311 -0.01537 0.02026 0.00486 2.93439 R13 2.08572 -0.00207 -0.00358 -0.00166 -0.00524 2.08047 R14 2.08572 -0.00207 -0.00358 -0.00166 -0.00524 2.08047 A1 2.11251 0.00043 -0.00025 0.00340 0.00323 2.11574 A2 2.07322 -0.00070 0.00203 -0.00572 -0.00373 2.06949 A3 2.09746 0.00027 -0.00179 0.00232 0.00050 2.09796 A4 2.11251 0.00043 -0.00025 0.00340 0.00323 2.11574 A5 2.07322 -0.00070 0.00203 -0.00572 -0.00373 2.06949 A6 2.09746 0.00027 -0.00179 0.00232 0.00050 2.09796 A7 2.08845 0.00240 -0.00119 0.01118 0.00999 2.09844 A8 2.15992 -0.00254 -0.00475 -0.00491 -0.00965 2.15028 A9 2.03481 0.00014 0.00594 -0.00627 -0.00034 2.03447 A10 2.08845 0.00240 -0.00119 0.01118 0.00999 2.09844 A11 2.15992 -0.00254 -0.00475 -0.00491 -0.00965 2.15028 A12 2.03481 0.00014 0.00594 -0.00627 -0.00034 2.03447 A13 1.89538 -0.00085 -0.00348 -0.00321 -0.00671 1.88867 A14 1.89538 -0.00085 -0.00348 -0.00321 -0.00671 1.88867 A15 2.01075 0.00211 0.00500 0.00151 0.00642 2.01717 A16 1.78457 0.00242 0.01024 0.02000 0.03025 1.81482 A17 1.93186 -0.00141 -0.00377 -0.00647 -0.01025 1.92161 A18 1.93186 -0.00141 -0.00377 -0.00647 -0.01025 1.92161 A19 2.01075 0.00211 0.00500 0.00151 0.00642 2.01717 A20 1.89538 -0.00085 -0.00348 -0.00321 -0.00671 1.88867 A21 1.89538 -0.00085 -0.00348 -0.00321 -0.00671 1.88867 A22 1.93186 -0.00141 -0.00377 -0.00647 -0.01025 1.92161 A23 1.93186 -0.00141 -0.00377 -0.00647 -0.01025 1.92161 A24 1.78457 0.00242 0.01024 0.02000 0.03025 1.81482 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.17773 -0.00100 -0.00424 -0.01006 -0.01429 2.16344 D15 -2.17773 0.00100 0.00424 0.01006 0.01429 -2.16344 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.96386 -0.00100 -0.00424 -0.01006 -0.01429 -0.97815 D18 0.96386 0.00100 0.00424 0.01006 0.01429 0.97815 D19 -2.17773 0.00100 0.00424 0.01006 0.01429 -2.16344 D20 2.17773 -0.00100 -0.00424 -0.01006 -0.01429 2.16344 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.96386 0.00100 0.00424 0.01006 0.01429 0.97815 D23 -0.96386 -0.00100 -0.00424 -0.01006 -0.01429 -0.97815 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.15859 0.00067 0.00404 0.00844 0.01247 -2.14613 D27 2.15859 -0.00067 -0.00404 -0.00844 -0.01247 2.14613 D28 2.15859 -0.00067 -0.00404 -0.00844 -0.01247 2.14613 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.96600 -0.00134 -0.00808 -0.01687 -0.02493 -1.99093 D31 -2.15859 0.00067 0.00404 0.00844 0.01247 -2.14613 D32 1.96600 0.00134 0.00808 0.01687 0.02493 1.99093 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007406 0.000450 NO RMS Force 0.001841 0.000300 NO Maximum Displacement 0.026541 0.001800 NO RMS Displacement 0.010217 0.001200 NO Predicted change in Energy=-4.429154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.733547 1.295256 2 6 0 0.000000 0.733547 1.295256 3 6 0 0.000000 1.428639 0.148548 4 6 0 0.000000 -1.428639 0.148548 5 1 0 0.000000 -1.253667 2.250286 6 1 0 0.000000 1.253667 2.250286 7 1 0 0.000000 2.517313 0.167379 8 1 0 0.000000 -2.517313 0.167379 9 6 0 0.000000 -0.776405 -1.214259 10 1 0 -0.867445 -1.154751 -1.776809 11 1 0 0.867445 -1.154751 -1.776809 12 6 0 0.000000 0.776405 -1.214259 13 1 0 -0.867445 1.154751 -1.776809 14 1 0 0.867445 1.154751 -1.776809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467095 0.000000 3 C 2.447446 1.340929 0.000000 4 C 1.340929 2.447446 2.857279 0.000000 5 H 1.087477 2.204791 3.407648 2.109009 0.000000 6 H 2.204791 1.087477 2.109009 3.407648 2.507333 7 H 3.440959 2.110433 1.088837 3.945997 4.307992 8 H 2.110433 3.440959 3.945997 1.088837 2.436248 9 C 2.509880 2.928757 2.592193 1.510845 3.497263 10 H 3.219853 3.708869 3.336670 2.129430 4.120647 11 H 3.219853 3.708869 3.336670 2.129430 4.120647 12 C 2.928757 2.509880 1.510845 2.592193 4.015502 13 H 3.708869 3.219853 2.129430 3.336670 4.771837 14 H 3.708869 3.219853 2.129430 3.336670 4.771837 6 7 8 9 10 6 H 0.000000 7 H 2.436248 0.000000 8 H 4.307992 5.034626 0.000000 9 C 4.015502 3.571764 2.222540 0.000000 10 H 4.771837 4.244571 2.527627 1.100940 0.000000 11 H 4.771837 4.244571 2.527627 1.100940 1.734889 12 C 3.497263 2.222540 3.571764 1.552810 2.190499 13 H 4.120647 2.527627 4.244571 2.190499 2.309503 14 H 4.120647 2.527627 4.244571 2.190499 2.888536 11 12 13 14 11 H 0.000000 12 C 2.190499 0.000000 13 H 2.888536 1.100940 0.000000 14 H 2.309503 1.100940 1.734889 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.733547 1.284287 2 6 0 0.000000 -0.733547 1.284287 3 6 0 0.000000 -1.428639 0.137579 4 6 0 0.000000 1.428639 0.137579 5 1 0 0.000000 1.253667 2.239317 6 1 0 0.000000 -1.253667 2.239317 7 1 0 0.000000 -2.517313 0.156410 8 1 0 0.000000 2.517313 0.156410 9 6 0 0.000000 0.776405 -1.225228 10 1 0 0.867445 1.154751 -1.787778 11 1 0 -0.867445 1.154751 -1.787778 12 6 0 0.000000 -0.776405 -1.225228 13 1 0 0.867445 -1.154751 -1.787778 14 1 0 -0.867445 -1.154751 -1.787778 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0178843 4.9510791 2.5689842 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1268115036 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 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= 106 RedAO= T EigKep= 1.02D-03 NBF= 39 14 14 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 14 39 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfcyclodiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=20386302. 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) = -233.415832768 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0102 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 0.000000000 -0.000639753 -0.001323625 2 6 0.000000000 0.000639753 -0.001323625 3 6 0.000000000 -0.000541177 0.001296902 4 6 0.000000000 0.000541177 0.001296902 5 1 0.000000000 0.000266528 0.000148891 6 1 0.000000000 -0.000266528 0.000148891 7 1 0.000000000 -0.000136831 -0.000167566 8 1 0.000000000 0.000136831 -0.000167566 9 6 0.000000000 -0.004636439 -0.001396254 10 1 0.000119578 0.000748352 0.000720827 11 1 -0.000119578 0.000748352 0.000720827 12 6 0.000000000 0.004636439 -0.001396254 13 1 0.000119578 -0.000748352 0.000720827 14 1 -0.000119578 -0.000748352 0.000720827 ------------------------------------------------------------------- Cartesian Forces: Max 0.004636439 RMS 0.001193435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002788184 RMS 0.000476856 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.09D-04 DEPred=-4.43D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.48D-02 DXNew= 1.4270D+00 2.5425D-01 Trust test= 1.15D+00 RLast= 8.48D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02068 0.02077 0.02135 0.02147 0.02155 Eigenvalues --- 0.02223 0.02240 0.04570 0.04765 0.05500 Eigenvalues --- 0.06563 0.10573 0.10598 0.10708 0.12892 Eigenvalues --- 0.15260 0.16000 0.16000 0.16027 0.21820 Eigenvalues --- 0.21925 0.22000 0.33701 0.33720 0.33725 Eigenvalues --- 0.33831 0.36385 0.37244 0.37244 0.37244 Eigenvalues --- 0.37350 0.41696 0.43154 0.45915 0.47341 Eigenvalues --- 0.55925 RFO step: Lambda=-6.69961574D-05 EMin= 2.06830574D-02 Quartic linear search produced a step of 0.12056. Iteration 1 RMS(Cart)= 0.00240921 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 ClnCor: largest displacement from symmetrization is 1.93D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77241 0.00005 0.00042 0.00001 0.00043 2.77283 R2 2.53399 -0.00117 0.00171 -0.00404 -0.00233 2.53166 R3 2.05503 0.00000 0.00048 -0.00026 0.00022 2.05526 R4 2.53399 -0.00117 0.00171 -0.00404 -0.00233 2.53166 R5 2.05503 0.00000 0.00048 -0.00026 0.00022 2.05526 R6 2.05760 -0.00014 0.00066 -0.00079 -0.00013 2.05748 R7 2.85508 -0.00019 -0.00083 0.00092 0.00010 2.85518 R8 2.05760 -0.00014 0.00066 -0.00079 -0.00013 2.05748 R9 2.85508 -0.00019 -0.00083 0.00092 0.00010 2.85518 R10 2.08047 -0.00072 -0.00063 -0.00176 -0.00239 2.07808 R11 2.08047 -0.00072 -0.00063 -0.00176 -0.00239 2.07808 R12 2.93439 0.00279 0.00059 0.00820 0.00879 2.94317 R13 2.08047 -0.00072 -0.00063 -0.00176 -0.00239 2.07808 R14 2.08047 -0.00072 -0.00063 -0.00176 -0.00239 2.07808 A1 2.11574 0.00049 0.00039 0.00132 0.00171 2.11744 A2 2.06949 -0.00056 -0.00045 -0.00294 -0.00339 2.06610 A3 2.09796 0.00007 0.00006 0.00162 0.00169 2.09964 A4 2.11574 0.00049 0.00039 0.00132 0.00171 2.11744 A5 2.06949 -0.00056 -0.00045 -0.00294 -0.00339 2.06610 A6 2.09796 0.00007 0.00006 0.00162 0.00169 2.09964 A7 2.09844 0.00025 0.00120 0.00117 0.00237 2.10081 A8 2.15028 -0.00016 -0.00116 0.00013 -0.00103 2.14924 A9 2.03447 -0.00009 -0.00004 -0.00130 -0.00134 2.03313 A10 2.09844 0.00025 0.00120 0.00117 0.00237 2.10081 A11 2.15028 -0.00016 -0.00116 0.00013 -0.00103 2.14924 A12 2.03447 -0.00009 -0.00004 -0.00130 -0.00134 2.03313 A13 1.88867 0.00020 -0.00081 0.00093 0.00011 1.88878 A14 1.88867 0.00020 -0.00081 0.00093 0.00011 1.88878 A15 2.01717 -0.00032 0.00077 -0.00145 -0.00067 2.01650 A16 1.81482 0.00043 0.00365 0.00611 0.00976 1.82459 A17 1.92161 -0.00021 -0.00124 -0.00280 -0.00404 1.91757 A18 1.92161 -0.00021 -0.00124 -0.00280 -0.00404 1.91757 A19 2.01717 -0.00032 0.00077 -0.00145 -0.00067 2.01650 A20 1.88867 0.00020 -0.00081 0.00093 0.00011 1.88878 A21 1.88867 0.00020 -0.00081 0.00093 0.00011 1.88878 A22 1.92161 -0.00021 -0.00124 -0.00280 -0.00404 1.91757 A23 1.92161 -0.00021 -0.00124 -0.00280 -0.00404 1.91757 A24 1.81482 0.00043 0.00365 0.00611 0.00976 1.82459 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.16344 -0.00035 -0.00172 -0.00400 -0.00572 2.15772 D15 -2.16344 0.00035 0.00172 0.00400 0.00572 -2.15772 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.97815 -0.00035 -0.00172 -0.00400 -0.00572 -0.98388 D18 0.97815 0.00035 0.00172 0.00400 0.00572 0.98388 D19 -2.16344 0.00035 0.00172 0.00400 0.00572 -2.15772 D20 2.16344 -0.00035 -0.00172 -0.00400 -0.00572 2.15772 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.97815 0.00035 0.00172 0.00400 0.00572 0.98388 D23 -0.97815 -0.00035 -0.00172 -0.00400 -0.00572 -0.98388 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.14613 0.00014 0.00150 0.00210 0.00360 -2.14252 D27 2.14613 -0.00014 -0.00150 -0.00210 -0.00360 2.14252 D28 2.14613 -0.00014 -0.00150 -0.00210 -0.00360 2.14252 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.99093 -0.00029 -0.00301 -0.00421 -0.00721 -1.99814 D31 -2.14613 0.00014 0.00150 0.00210 0.00360 -2.14252 D32 1.99093 0.00029 0.00301 0.00421 0.00721 1.99814 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002788 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.005807 0.001800 NO RMS Displacement 0.002409 0.001200 NO Predicted change in Energy=-3.923412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.733660 1.292857 2 6 0 0.000000 0.733660 1.292857 3 6 0 0.000000 1.430068 0.148390 4 6 0 0.000000 -1.430068 0.148390 5 1 0 0.000000 -1.250593 2.249750 6 1 0 0.000000 1.250593 2.249750 7 1 0 0.000000 2.518686 0.166497 8 1 0 0.000000 -2.518686 0.166497 9 6 0 0.000000 -0.778730 -1.214902 10 1 0 -0.869742 -1.152470 -1.774501 11 1 0 0.869742 -1.152470 -1.774501 12 6 0 0.000000 0.778730 -1.214902 13 1 0 -0.869742 1.152470 -1.774501 14 1 0 0.869742 1.152470 -1.774501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467321 0.000000 3 C 2.447759 1.339697 0.000000 4 C 1.339697 2.447759 2.860136 0.000000 5 H 1.087596 2.202932 3.406121 2.109010 0.000000 6 H 2.202932 1.087596 2.109010 3.406121 2.501187 7 H 3.441867 2.110688 1.088769 3.948796 4.306671 8 H 2.110688 3.441867 3.948796 1.088769 2.438853 9 C 2.508164 2.928511 2.595641 1.510896 3.496637 10 H 3.215670 3.704405 3.335185 2.128620 4.118334 11 H 3.215670 3.704405 3.335185 2.128620 4.118334 12 C 2.928511 2.508164 1.510896 2.595641 4.015217 13 H 3.704405 3.215670 2.128620 3.335185 4.767154 14 H 3.704405 3.215670 2.128620 3.335185 4.767154 6 7 8 9 10 6 H 0.000000 7 H 2.438853 0.000000 8 H 4.306671 5.037373 0.000000 9 C 4.015217 3.575083 2.221646 0.000000 10 H 4.767154 4.242795 2.527938 1.099674 0.000000 11 H 4.767154 4.242795 2.527938 1.099674 1.739484 12 C 3.496637 2.221646 3.575083 1.557460 2.190693 13 H 4.118334 2.527938 4.242795 2.190693 2.304939 14 H 4.118334 2.527938 4.242795 2.190693 2.887655 11 12 13 14 11 H 0.000000 12 C 2.190693 0.000000 13 H 2.887655 1.099674 0.000000 14 H 2.304939 1.099674 1.739484 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.733660 1.282615 2 6 0 0.000000 -0.733660 1.282615 3 6 0 0.000000 -1.430068 0.138149 4 6 0 0.000000 1.430068 0.138149 5 1 0 0.000000 1.250593 2.239508 6 1 0 0.000000 -1.250593 2.239508 7 1 0 0.000000 -2.518686 0.156255 8 1 0 0.000000 2.518686 0.156255 9 6 0 0.000000 0.778730 -1.225144 10 1 0 0.869742 1.152470 -1.784742 11 1 0 -0.869742 1.152470 -1.784742 12 6 0 0.000000 -0.778730 -1.225144 13 1 0 0.869742 -1.152470 -1.784742 14 1 0 -0.869742 -1.152470 -1.784742 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0088298 4.9573654 2.5687172 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1240059260 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 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= 106 RedAO= T EigKep= 1.01D-03 NBF= 39 14 14 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 14 39 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfcyclodiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=20386302. 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(RB3LYP) = -233.415879629 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0102 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 0.000000000 -0.000045316 0.000013941 2 6 0.000000000 0.000045316 0.000013941 3 6 0.000000000 -0.000184371 0.000074985 4 6 0.000000000 0.000184371 0.000074985 5 1 0.000000000 0.000091252 0.000014783 6 1 0.000000000 -0.000091252 0.000014783 7 1 0.000000000 -0.000070301 0.000034502 8 1 0.000000000 0.000070301 0.000034502 9 6 0.000000000 -0.001704443 -0.000147737 10 1 0.000101838 0.000117338 0.000004763 11 1 -0.000101838 0.000117338 0.000004763 12 6 0.000000000 0.001704443 -0.000147737 13 1 0.000101838 -0.000117338 0.000004763 14 1 -0.000101838 -0.000117338 0.000004763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704443 RMS 0.000379964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001299056 RMS 0.000172007 Search for a local minimum. Step number 5 out of a maximum of 81 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= -4.69D-05 DEPred=-3.92D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 1.4270D+00 8.6813D-02 Trust test= 1.19D+00 RLast= 2.89D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02068 0.02077 0.02135 0.02147 0.02155 Eigenvalues --- 0.02223 0.02240 0.04590 0.04788 0.05482 Eigenvalues --- 0.06583 0.10196 0.10543 0.10571 0.12873 Eigenvalues --- 0.14898 0.16000 0.16000 0.16045 0.21943 Eigenvalues --- 0.22000 0.22654 0.32757 0.33711 0.33720 Eigenvalues --- 0.33725 0.34227 0.36942 0.37244 0.37244 Eigenvalues --- 0.37244 0.41706 0.43426 0.43804 0.47345 Eigenvalues --- 0.57040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.02915674D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23738 -0.23738 Iteration 1 RMS(Cart)= 0.00066016 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000095 ClnCor: largest displacement from symmetrization is 2.87D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77283 -0.00013 0.00010 -0.00022 -0.00012 2.77272 R2 2.53166 -0.00002 -0.00055 0.00041 -0.00014 2.53151 R3 2.05526 -0.00003 0.00005 -0.00009 -0.00004 2.05522 R4 2.53166 -0.00002 -0.00055 0.00041 -0.00014 2.53151 R5 2.05526 -0.00003 0.00005 -0.00009 -0.00004 2.05522 R6 2.05748 -0.00007 -0.00003 -0.00012 -0.00015 2.05732 R7 2.85518 0.00005 0.00002 0.00042 0.00045 2.85563 R8 2.05748 -0.00007 -0.00003 -0.00012 -0.00015 2.05732 R9 2.85518 0.00005 0.00002 0.00042 0.00045 2.85563 R10 2.07808 -0.00012 -0.00057 -0.00005 -0.00062 2.07746 R11 2.07808 -0.00012 -0.00057 -0.00005 -0.00062 2.07746 R12 2.94317 0.00130 0.00209 0.00257 0.00466 2.94783 R13 2.07808 -0.00012 -0.00057 -0.00005 -0.00062 2.07746 R14 2.07808 -0.00012 -0.00057 -0.00005 -0.00062 2.07746 A1 2.11744 0.00008 0.00041 -0.00018 0.00023 2.11767 A2 2.06610 -0.00013 -0.00081 -0.00034 -0.00115 2.06495 A3 2.09964 0.00005 0.00040 0.00052 0.00092 2.10056 A4 2.11744 0.00008 0.00041 -0.00018 0.00023 2.11767 A5 2.06610 -0.00013 -0.00081 -0.00034 -0.00115 2.06495 A6 2.09964 0.00005 0.00040 0.00052 0.00092 2.10056 A7 2.10081 -0.00011 0.00056 -0.00068 -0.00011 2.10070 A8 2.14924 0.00014 -0.00025 0.00085 0.00061 2.14985 A9 2.03313 -0.00003 -0.00032 -0.00018 -0.00050 2.03263 A10 2.10081 -0.00011 0.00056 -0.00068 -0.00011 2.10070 A11 2.14924 0.00014 -0.00025 0.00085 0.00061 2.14985 A12 2.03313 -0.00003 -0.00032 -0.00018 -0.00050 2.03263 A13 1.88878 0.00014 0.00003 0.00096 0.00098 1.88976 A14 1.88878 0.00014 0.00003 0.00096 0.00098 1.88976 A15 2.01650 -0.00022 -0.00016 -0.00068 -0.00084 2.01566 A16 1.82459 -0.00002 0.00232 -0.00100 0.00131 1.82590 A17 1.91757 0.00000 -0.00096 -0.00013 -0.00109 1.91648 A18 1.91757 0.00000 -0.00096 -0.00013 -0.00109 1.91648 A19 2.01650 -0.00022 -0.00016 -0.00068 -0.00084 2.01566 A20 1.88878 0.00014 0.00003 0.00096 0.00098 1.88976 A21 1.88878 0.00014 0.00003 0.00096 0.00098 1.88976 A22 1.91757 0.00000 -0.00096 -0.00013 -0.00109 1.91648 A23 1.91757 0.00000 -0.00096 -0.00013 -0.00109 1.91648 A24 1.82459 -0.00002 0.00232 -0.00100 0.00131 1.82590 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.15772 -0.00005 -0.00136 0.00011 -0.00125 2.15646 D15 -2.15772 0.00005 0.00136 -0.00011 0.00125 -2.15646 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.98388 -0.00005 -0.00136 0.00011 -0.00125 -0.98513 D18 0.98388 0.00005 0.00136 -0.00011 0.00125 0.98513 D19 -2.15772 0.00005 0.00136 -0.00011 0.00125 -2.15646 D20 2.15772 -0.00005 -0.00136 0.00011 -0.00125 2.15646 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.98388 0.00005 0.00136 -0.00011 0.00125 0.98513 D23 -0.98388 -0.00005 -0.00136 0.00011 -0.00125 -0.98513 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.14252 -0.00001 0.00086 -0.00068 0.00018 -2.14234 D27 2.14252 0.00001 -0.00086 0.00068 -0.00018 2.14234 D28 2.14252 0.00001 -0.00086 0.00068 -0.00018 2.14234 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.99814 0.00003 -0.00171 0.00135 -0.00036 -1.99850 D31 -2.14252 -0.00001 0.00086 -0.00068 0.00018 -2.14234 D32 1.99814 -0.00003 0.00171 -0.00135 0.00036 1.99850 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001299 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.002328 0.001800 NO RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-4.242849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.733630 1.292857 2 6 0 0.000000 0.733630 1.292857 3 6 0 0.000000 1.430259 0.148616 4 6 0 0.000000 -1.430259 0.148616 5 1 0 0.000000 -1.249452 2.250326 6 1 0 0.000000 1.249452 2.250326 7 1 0 0.000000 2.518789 0.167092 8 1 0 0.000000 -2.518789 0.167092 9 6 0 0.000000 -0.779962 -1.215436 10 1 0 -0.869925 -1.152463 -1.774932 11 1 0 0.869925 -1.152463 -1.774932 12 6 0 0.000000 0.779962 -1.215436 13 1 0 -0.869925 1.152463 -1.774932 14 1 0 0.869925 1.152463 -1.774932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467259 0.000000 3 C 2.447796 1.339620 0.000000 4 C 1.339620 2.447796 2.860518 0.000000 5 H 1.087575 2.202126 3.405589 2.109473 0.000000 6 H 2.202126 1.087575 2.109473 3.405589 2.498905 7 H 3.441740 2.110484 1.088687 3.949092 4.305753 8 H 2.110484 3.441740 3.949092 1.088687 2.439484 9 C 2.508721 2.929590 2.597251 1.511133 3.497417 10 H 3.216135 3.704787 3.335755 2.129314 4.119330 11 H 3.216135 3.704787 3.335755 2.129314 4.119330 12 C 2.929590 2.508721 1.511133 2.597251 4.016221 13 H 3.704787 3.216135 2.129314 3.335755 4.767460 14 H 3.704787 3.216135 2.129314 3.335755 4.767460 6 7 8 9 10 6 H 0.000000 7 H 2.439484 0.000000 8 H 4.305753 5.037579 0.000000 9 C 4.016221 3.576751 2.221464 0.000000 10 H 4.767460 4.243386 2.528849 1.099346 0.000000 11 H 4.767460 4.243386 2.528849 1.099346 1.739850 12 C 3.497417 2.221464 3.576751 1.559924 2.191820 13 H 4.119330 2.528849 4.243386 2.191820 2.304926 14 H 4.119330 2.528849 4.243386 2.191820 2.887865 11 12 13 14 11 H 0.000000 12 C 2.191820 0.000000 13 H 2.887865 1.099346 0.000000 14 H 2.304926 1.099346 1.739850 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.733630 1.282686 2 6 0 0.000000 -0.733630 1.282686 3 6 0 0.000000 -1.430259 0.138444 4 6 0 0.000000 1.430259 0.138444 5 1 0 0.000000 1.249452 2.240154 6 1 0 0.000000 -1.249452 2.240154 7 1 0 0.000000 -2.518789 0.156921 8 1 0 0.000000 2.518789 0.156921 9 6 0 0.000000 0.779962 -1.225608 10 1 0 0.869925 1.152463 -1.785104 11 1 0 -0.869925 1.152463 -1.785104 12 6 0 0.000000 -0.779962 -1.225608 13 1 0 0.869925 -1.152463 -1.785104 14 1 0 -0.869925 -1.152463 -1.785104 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0061180 4.9551103 2.5674319 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0809859835 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 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= 106 RedAO= T EigKep= 1.02D-03 NBF= 39 14 14 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 14 39 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfcyclodiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=20386302. 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(RB3LYP) = -233.415884482 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0102 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 0.000000000 0.000101097 0.000031724 2 6 0.000000000 -0.000101097 0.000031724 3 6 0.000000000 -0.000084251 -0.000173861 4 6 0.000000000 0.000084251 -0.000173861 5 1 0.000000000 -0.000030158 -0.000033719 6 1 0.000000000 0.000030158 -0.000033719 7 1 0.000000000 0.000007342 0.000058084 8 1 0.000000000 -0.000007342 0.000058084 9 6 0.000000000 -0.000385119 0.000235492 10 1 0.000007730 -0.000020525 -0.000058860 11 1 -0.000007730 -0.000020525 -0.000058860 12 6 0.000000000 0.000385119 0.000235492 13 1 0.000007730 0.000020525 -0.000058860 14 1 -0.000007730 0.000020525 -0.000058860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385119 RMS 0.000112481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355650 RMS 0.000054648 Search for a local minimum. Step number 6 out of a maximum of 81 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= -4.85D-06 DEPred=-4.24D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.48D-03 DXNew= 1.4270D+00 2.2426D-02 Trust test= 1.14D+00 RLast= 7.48D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02068 0.02077 0.02135 0.02147 0.02155 Eigenvalues --- 0.02224 0.02240 0.04595 0.04794 0.05773 Eigenvalues --- 0.06589 0.09651 0.10531 0.10561 0.12866 Eigenvalues --- 0.15922 0.16000 0.16000 0.16037 0.21945 Eigenvalues --- 0.22000 0.22132 0.28207 0.33720 0.33725 Eigenvalues --- 0.33730 0.34058 0.37139 0.37244 0.37244 Eigenvalues --- 0.37244 0.41707 0.42304 0.43666 0.47346 Eigenvalues --- 0.58811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.95020812D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25136 -0.29054 0.03918 Iteration 1 RMS(Cart)= 0.00025421 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 6.18D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77272 -0.00008 -0.00005 -0.00015 -0.00019 2.77253 R2 2.53151 -0.00001 0.00005 -0.00010 -0.00004 2.53147 R3 2.05522 -0.00002 -0.00002 -0.00003 -0.00005 2.05517 R4 2.53151 -0.00001 0.00005 -0.00010 -0.00004 2.53147 R5 2.05522 -0.00002 -0.00002 -0.00003 -0.00005 2.05517 R6 2.05732 0.00001 -0.00003 0.00007 0.00004 2.05736 R7 2.85563 -0.00014 0.00011 -0.00044 -0.00033 2.85530 R8 2.05732 0.00001 -0.00003 0.00007 0.00004 2.05736 R9 2.85563 -0.00014 0.00011 -0.00044 -0.00033 2.85530 R10 2.07746 0.00003 -0.00006 0.00008 0.00002 2.07748 R11 2.07746 0.00003 -0.00006 0.00008 0.00002 2.07748 R12 2.94783 0.00036 0.00083 0.00049 0.00132 2.94915 R13 2.07746 0.00003 -0.00006 0.00008 0.00002 2.07748 R14 2.07746 0.00003 -0.00006 0.00008 0.00002 2.07748 A1 2.11767 0.00002 -0.00001 0.00010 0.00009 2.11776 A2 2.06495 0.00003 -0.00016 0.00033 0.00017 2.06512 A3 2.10056 -0.00006 0.00017 -0.00042 -0.00026 2.10031 A4 2.11767 0.00002 -0.00001 0.00010 0.00009 2.11776 A5 2.06495 0.00003 -0.00016 0.00033 0.00017 2.06512 A6 2.10056 -0.00006 0.00017 -0.00042 -0.00026 2.10031 A7 2.10070 -0.00007 -0.00012 -0.00029 -0.00041 2.10029 A8 2.14985 0.00002 0.00019 -0.00011 0.00009 2.14994 A9 2.03263 0.00005 -0.00007 0.00039 0.00032 2.03295 A10 2.10070 -0.00007 -0.00012 -0.00029 -0.00041 2.10029 A11 2.14985 0.00002 0.00019 -0.00011 0.00009 2.14994 A12 2.03263 0.00005 -0.00007 0.00039 0.00032 2.03295 A13 1.88976 0.00003 0.00024 0.00010 0.00035 1.89011 A14 1.88976 0.00003 0.00024 0.00010 0.00035 1.89011 A15 2.01566 -0.00004 -0.00018 0.00001 -0.00017 2.01549 A16 1.82590 -0.00004 -0.00005 -0.00020 -0.00025 1.82565 A17 1.91648 0.00001 -0.00012 -0.00002 -0.00014 1.91634 A18 1.91648 0.00001 -0.00012 -0.00002 -0.00014 1.91634 A19 2.01566 -0.00004 -0.00018 0.00001 -0.00017 2.01549 A20 1.88976 0.00003 0.00024 0.00010 0.00035 1.89011 A21 1.88976 0.00003 0.00024 0.00010 0.00035 1.89011 A22 1.91648 0.00001 -0.00012 -0.00002 -0.00014 1.91634 A23 1.91648 0.00001 -0.00012 -0.00002 -0.00014 1.91634 A24 1.82590 -0.00004 -0.00005 -0.00020 -0.00025 1.82565 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.15646 0.00001 -0.00009 0.00006 -0.00003 2.15643 D15 -2.15646 -0.00001 0.00009 -0.00006 0.00003 -2.15643 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.98513 0.00001 -0.00009 0.00006 -0.00003 -0.98516 D18 0.98513 -0.00001 0.00009 -0.00006 0.00003 0.98516 D19 -2.15646 -0.00001 0.00009 -0.00006 0.00003 -2.15643 D20 2.15646 0.00001 -0.00009 0.00006 -0.00003 2.15643 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.98513 -0.00001 0.00009 -0.00006 0.00003 0.98516 D23 -0.98513 0.00001 -0.00009 0.00006 -0.00003 -0.98516 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.14234 -0.00002 -0.00010 -0.00013 -0.00023 -2.14257 D27 2.14234 0.00002 0.00010 0.00013 0.00023 2.14257 D28 2.14234 0.00002 0.00010 0.00013 0.00023 2.14257 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.99850 0.00003 0.00019 0.00026 0.00045 -1.99804 D31 -2.14234 -0.00002 -0.00010 -0.00013 -0.00023 -2.14257 D32 1.99850 -0.00003 -0.00019 -0.00026 -0.00045 1.99804 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001030 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-3.856836D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4673 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3396 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3396 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0887 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5111 -DE/DX = -0.0001 ! ! R8 R(4,8) 1.0887 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5111 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0993 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0993 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5599 -DE/DX = 0.0004 ! ! R13 R(12,13) 1.0993 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0993 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.3336 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.3129 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3535 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 121.3336 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.3129 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.3535 -DE/DX = -0.0001 ! ! A7 A(2,3,7) 120.3612 -DE/DX = -0.0001 ! ! A8 A(2,3,12) 123.1774 -DE/DX = 0.0 ! ! A9 A(7,3,12) 116.4614 -DE/DX = 0.0 ! ! A10 A(1,4,8) 120.3612 -DE/DX = -0.0001 ! ! A11 A(1,4,9) 123.1774 -DE/DX = 0.0 ! ! A12 A(8,4,9) 116.4614 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.2754 -DE/DX = 0.0 ! ! A14 A(4,9,11) 108.2754 -DE/DX = 0.0 ! ! A15 A(4,9,12) 115.489 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.6164 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8061 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8061 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.489 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.2754 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.2754 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.8061 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.8061 -DE/DX = 0.0 ! ! A24 A(13,12,14) 104.6164 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 0.0 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.0 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 123.5561 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -123.5561 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 180.0 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -56.4439 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 56.4439 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) -123.5561 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) 123.5561 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) 0.0 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) 56.4439 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) -56.4439 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 180.0 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -122.7473 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 122.7473 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) 122.7473 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -114.5054 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) -122.7473 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 114.5054 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.733630 1.292857 2 6 0 0.000000 0.733630 1.292857 3 6 0 0.000000 1.430259 0.148616 4 6 0 0.000000 -1.430259 0.148616 5 1 0 0.000000 -1.249452 2.250326 6 1 0 0.000000 1.249452 2.250326 7 1 0 0.000000 2.518789 0.167092 8 1 0 0.000000 -2.518789 0.167092 9 6 0 0.000000 -0.779962 -1.215436 10 1 0 -0.869925 -1.152463 -1.774932 11 1 0 0.869925 -1.152463 -1.774932 12 6 0 0.000000 0.779962 -1.215436 13 1 0 -0.869925 1.152463 -1.774932 14 1 0 0.869925 1.152463 -1.774932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467259 0.000000 3 C 2.447796 1.339620 0.000000 4 C 1.339620 2.447796 2.860518 0.000000 5 H 1.087575 2.202126 3.405589 2.109473 0.000000 6 H 2.202126 1.087575 2.109473 3.405589 2.498905 7 H 3.441740 2.110484 1.088687 3.949092 4.305753 8 H 2.110484 3.441740 3.949092 1.088687 2.439484 9 C 2.508721 2.929590 2.597251 1.511133 3.497417 10 H 3.216135 3.704787 3.335755 2.129314 4.119330 11 H 3.216135 3.704787 3.335755 2.129314 4.119330 12 C 2.929590 2.508721 1.511133 2.597251 4.016221 13 H 3.704787 3.216135 2.129314 3.335755 4.767460 14 H 3.704787 3.216135 2.129314 3.335755 4.767460 6 7 8 9 10 6 H 0.000000 7 H 2.439484 0.000000 8 H 4.305753 5.037579 0.000000 9 C 4.016221 3.576751 2.221464 0.000000 10 H 4.767460 4.243386 2.528849 1.099346 0.000000 11 H 4.767460 4.243386 2.528849 1.099346 1.739850 12 C 3.497417 2.221464 3.576751 1.559924 2.191820 13 H 4.119330 2.528849 4.243386 2.191820 2.304926 14 H 4.119330 2.528849 4.243386 2.191820 2.887865 11 12 13 14 11 H 0.000000 12 C 2.191820 0.000000 13 H 2.887865 1.099346 0.000000 14 H 2.304926 1.099346 1.739850 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.733630 1.282686 2 6 0 0.000000 -0.733630 1.282686 3 6 0 0.000000 -1.430259 0.138444 4 6 0 0.000000 1.430259 0.138444 5 1 0 0.000000 1.249452 2.240154 6 1 0 0.000000 -1.249452 2.240154 7 1 0 0.000000 -2.518789 0.156921 8 1 0 0.000000 2.518789 0.156921 9 6 0 0.000000 0.779962 -1.225608 10 1 0 0.869925 1.152463 -1.785104 11 1 0 -0.869925 1.152463 -1.785104 12 6 0 0.000000 -0.779962 -1.225608 13 1 0 0.869925 -1.152463 -1.785104 14 1 0 -0.869925 -1.152463 -1.785104 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0061180 4.9551103 2.5674319 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18739 -10.18722 -10.18048 -10.18048 -10.17665 Alpha occ. eigenvalues -- -10.17633 -0.82540 -0.73611 -0.73516 -0.61663 Alpha occ. eigenvalues -- -0.58310 -0.49759 -0.46820 -0.44964 -0.41835 Alpha occ. eigenvalues -- -0.40738 -0.38132 -0.36213 -0.32700 -0.31688 Alpha occ. eigenvalues -- -0.30189 -0.20103 Alpha virt. eigenvalues -- -0.01511 0.09141 0.10789 0.12716 0.13230 Alpha virt. eigenvalues -- 0.14660 0.16638 0.16926 0.19668 0.23047 Alpha virt. eigenvalues -- 0.23501 0.25172 0.27222 0.34407 0.45211 Alpha virt. eigenvalues -- 0.48770 0.51852 0.53580 0.54080 0.58495 Alpha virt. eigenvalues -- 0.59442 0.61456 0.63040 0.63668 0.64456 Alpha virt. eigenvalues -- 0.66691 0.68692 0.70967 0.71256 0.76883 Alpha virt. eigenvalues -- 0.84883 0.85092 0.86174 0.87789 0.88191 Alpha virt. eigenvalues -- 0.91191 0.92529 0.93503 0.93839 0.95115 Alpha virt. eigenvalues -- 0.97222 1.07064 1.12597 1.18341 1.21300 Alpha virt. eigenvalues -- 1.27396 1.34113 1.46808 1.47637 1.50809 Alpha virt. eigenvalues -- 1.51657 1.69095 1.70331 1.82024 1.84342 Alpha virt. eigenvalues -- 1.87783 1.89312 1.90652 2.00482 2.00654 Alpha virt. eigenvalues -- 2.01312 2.11761 2.14848 2.20269 2.21624 Alpha virt. eigenvalues -- 2.23173 2.33549 2.35159 2.44304 2.49104 Alpha virt. eigenvalues -- 2.54553 2.59214 2.63796 2.66337 2.69069 Alpha virt. eigenvalues -- 2.72071 2.98105 3.22039 4.07851 4.16283 Alpha virt. eigenvalues -- 4.17522 4.34686 4.40343 4.66774 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.827052 0.418755 -0.030213 0.677114 0.362081 -0.049073 2 C 0.418755 4.827052 0.677114 -0.030213 -0.049073 0.362081 3 C -0.030213 0.677114 4.899152 -0.029664 0.006263 -0.051080 4 C 0.677114 -0.030213 -0.029664 4.899152 -0.051080 0.006263 5 H 0.362081 -0.049073 0.006263 -0.051080 0.619914 -0.005895 6 H -0.049073 0.362081 -0.051080 0.006263 -0.005895 0.619914 7 H 0.005723 -0.036254 0.359977 0.000068 -0.000156 -0.008807 8 H -0.036254 0.005723 0.000068 0.359977 -0.008807 -0.000156 9 C -0.023964 -0.032058 -0.026146 0.371685 0.006704 -0.000128 10 H -0.001533 0.001410 0.001562 -0.033752 -0.000179 0.000012 11 H -0.001533 0.001410 0.001562 -0.033752 -0.000179 0.000012 12 C -0.032058 -0.023964 0.371685 -0.026146 -0.000128 0.006704 13 H 0.001410 -0.001533 -0.033752 0.001562 0.000012 -0.000179 14 H 0.001410 -0.001533 -0.033752 0.001562 0.000012 -0.000179 7 8 9 10 11 12 1 C 0.005723 -0.036254 -0.023964 -0.001533 -0.001533 -0.032058 2 C -0.036254 0.005723 -0.032058 0.001410 0.001410 -0.023964 3 C 0.359977 0.000068 -0.026146 0.001562 0.001562 0.371685 4 C 0.000068 0.359977 0.371685 -0.033752 -0.033752 -0.026146 5 H -0.000156 -0.008807 0.006704 -0.000179 -0.000179 -0.000128 6 H -0.008807 -0.000156 -0.000128 0.000012 0.000012 0.006704 7 H 0.608621 0.000008 0.004242 -0.000127 -0.000127 -0.054522 8 H 0.000008 0.608621 -0.054522 -0.000516 -0.000516 0.004242 9 C 0.004242 -0.054522 5.051386 0.366646 0.366646 0.340528 10 H -0.000127 -0.000516 0.366646 0.597627 -0.042247 -0.030805 11 H -0.000127 -0.000516 0.366646 -0.042247 0.597627 -0.030805 12 C -0.054522 0.004242 0.340528 -0.030805 -0.030805 5.051386 13 H -0.000516 -0.000127 -0.030805 -0.011792 0.004594 0.366646 14 H -0.000516 -0.000127 -0.030805 0.004594 -0.011792 0.366646 13 14 1 C 0.001410 0.001410 2 C -0.001533 -0.001533 3 C -0.033752 -0.033752 4 C 0.001562 0.001562 5 H 0.000012 0.000012 6 H -0.000179 -0.000179 7 H -0.000516 -0.000516 8 H -0.000127 -0.000127 9 C -0.030805 -0.030805 10 H -0.011792 0.004594 11 H 0.004594 -0.011792 12 C 0.366646 0.366646 13 H 0.597627 -0.042247 14 H -0.042247 0.597627 Mulliken charges: 1 1 C -0.118917 2 C -0.118917 3 C -0.112774 4 C -0.112774 5 H 0.120511 6 H 0.120511 7 H 0.122387 8 H 0.122387 9 C -0.309408 10 H 0.149101 11 H 0.149101 12 C -0.309408 13 H 0.149101 14 H 0.149101 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001594 2 C 0.001594 3 C 0.009612 4 C 0.009612 9 C -0.011206 12 C -0.011206 Electronic spatial extent (au): = 519.9484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5483 Tot= 0.5483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5440 YY= -34.4946 ZZ= -34.1326 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8203 YY= 1.2291 ZZ= 1.5912 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.0872 XYY= 0.0000 XXY= 0.0000 XXZ= -3.7778 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1095 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.1013 YYYY= -307.5300 ZZZZ= -320.6331 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.0368 XXZZ= -64.2195 YYZZ= -106.5949 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.170809859835D+02 E-N=-9.739561179157D+02 KE= 2.310634485038D+02 Symmetry A1 KE= 1.136421307649D+02 Symmetry A2 KE= 4.462401348728D+00 Symmetry B1 KE= 3.795781828045D+00 Symmetry B2 KE= 1.091631345621D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d)|C6H8|PTF11|14-Feb- 2014|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0 ,1|C,0.,-0.7336296687,1.2928573571|C,0.,0.7336296687,1.2928573571|C,0. ,1.4302591208,0.1486158158|C,0.,-1.4302591208,0.1486158158|H,0.,-1.249 4523003,2.2503260974|H,0.,1.2494523003,2.2503260974|H,0.,2.5187894432, 0.1670923041|H,0.,-2.5187894432,0.1670923041|C,0.,-0.7799621753,-1.215 4358975|H,-0.8699249041,-1.1524632031,-1.7749322514|H,0.8699249041,-1. 1524632031,-1.7749322514|C,0.,0.7799621753,-1.2154358975|H,-0.86992490 41,1.1524632031,-1.7749322514|H,0.8699249041,1.1524632031,-1.774932251 4||Version=EM64W-G09RevD.01|State=1-A1|HF=-233.4158845|RMSD=6.945e-009 |RMSF=1.125e-004|Dipole=0.,0.,-0.2157355|Quadrupole=-2.0968183,0.91382 14,1.1829969,0.,0.,0.|PG=C02V [SGV(C6H4),X(H4)]||@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 14 07:51:10 2014.