Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1288. 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 30-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\cisbutadieneopt1-6- 31g.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 -1.50314 -0.50979 0. C -0.72473 0.57487 0. C 0.72473 0.57487 0. H -1.18336 1.58052 0. C 1.50314 -0.50979 0. H 1.18336 1.58052 0. H 2.59848 -0.43788 0. H 1.10625 -1.53316 0. H -2.59848 -0.43788 0. H -1.10625 -1.53316 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 estimate D2E/DX2 ! ! R2 R(1,9) 1.0977 estimate D2E/DX2 ! ! R3 R(1,10) 1.0976 estimate D2E/DX2 ! ! R4 R(2,3) 1.4495 estimate D2E/DX2 ! ! R5 R(2,4) 1.1053 estimate D2E/DX2 ! ! R6 R(3,5) 1.3351 estimate D2E/DX2 ! ! R7 R(3,6) 1.1053 estimate D2E/DX2 ! ! R8 R(5,7) 1.0977 estimate D2E/DX2 ! ! R9 R(5,8) 1.0976 estimate D2E/DX2 ! ! A1 A(2,1,9) 121.909 estimate D2E/DX2 ! ! A2 A(2,1,10) 123.1366 estimate D2E/DX2 ! ! A3 A(9,1,10) 114.9544 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.6653 estimate D2E/DX2 ! ! A5 A(1,2,4) 119.8193 estimate D2E/DX2 ! ! A6 A(3,2,4) 114.5154 estimate D2E/DX2 ! ! A7 A(2,3,5) 125.6653 estimate D2E/DX2 ! ! A8 A(2,3,6) 114.5154 estimate D2E/DX2 ! ! A9 A(5,3,6) 119.8193 estimate D2E/DX2 ! ! A10 A(3,5,7) 121.909 estimate D2E/DX2 ! ! A11 A(3,5,8) 123.1366 estimate D2E/DX2 ! ! A12 A(7,5,8) 114.9544 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(10,1,2,4) -180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,5) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,3,6) -179.9999 estimate D2E/DX2 ! ! D7 D(4,2,3,5) -180.0 estimate D2E/DX2 ! ! D8 D(4,2,3,6) 0.0001 estimate D2E/DX2 ! ! D9 D(2,3,5,7) -180.0 estimate D2E/DX2 ! ! D10 D(2,3,5,8) 0.0 estimate D2E/DX2 ! ! D11 D(6,3,5,7) 0.0 estimate D2E/DX2 ! ! D12 D(6,3,5,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503144 -0.509788 0.000000 2 6 0 -0.724732 0.574873 0.000000 3 6 0 0.724732 0.574873 0.000000 4 1 0 -1.183360 1.580524 -0.000001 5 6 0 1.503144 -0.509788 0.000000 6 1 0 1.183360 1.580524 0.000001 7 1 0 2.598476 -0.437876 0.000001 8 1 0 1.106245 -1.533156 -0.000001 9 1 0 -2.598476 -0.437876 0.000000 10 1 0 -1.106245 -1.533156 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 C 2.477886 1.449464 0.000000 4 H 2.114632 1.105294 2.156884 0.000000 5 C 3.006288 2.477886 1.335071 3.403926 0.000000 6 H 3.403926 2.156884 1.105294 2.366720 2.114632 7 H 4.102251 3.474100 2.129925 4.286750 1.097690 8 H 2.802890 2.792179 2.142274 3.864880 1.097638 9 H 1.097690 2.129925 3.474100 2.465055 4.102251 10 H 1.097638 2.142274 2.792179 3.114635 2.802890 6 7 8 9 10 6 H 0.000000 7 H 2.465055 0.000000 8 H 3.114635 1.851051 0.000000 9 H 4.286750 5.196953 3.863237 0.000000 10 H 3.864880 3.863237 2.212491 1.851051 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.503144 -0.509788 2 6 0 0.000000 0.724732 0.574873 3 6 0 0.000000 -0.724732 0.574873 4 1 0 0.000001 1.183360 1.580524 5 6 0 0.000000 -1.503144 -0.509788 6 1 0 -0.000001 -1.183360 1.580524 7 1 0 -0.000001 -2.598476 -0.437876 8 1 0 0.000001 -1.106245 -1.533156 9 1 0 0.000001 2.598476 -0.437876 10 1 0 -0.000001 1.106245 -1.533156 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827795 5.8949099 4.5923247 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.0840154724 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 72 RedAO= T EigKep= 1.89D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5223762. 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) = -155.984332833 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19131 -10.19095 -10.18384 -10.18384 -0.80270 Alpha occ. eigenvalues -- -0.72149 -0.61906 -0.52267 -0.48709 -0.44003 Alpha occ. eigenvalues -- -0.41036 -0.35817 -0.34662 -0.32080 -0.22598 Alpha virt. eigenvalues -- -0.03053 0.09718 0.09965 0.10985 0.15218 Alpha virt. eigenvalues -- 0.18851 0.20648 0.20672 0.30700 0.34541 Alpha virt. eigenvalues -- 0.44451 0.46974 0.52603 0.53652 0.58977 Alpha virt. eigenvalues -- 0.59673 0.62559 0.63806 0.67782 0.69214 Alpha virt. eigenvalues -- 0.69243 0.82545 0.84947 0.87650 0.87797 Alpha virt. eigenvalues -- 0.93193 0.96499 0.98076 1.07342 1.07557 Alpha virt. eigenvalues -- 1.18841 1.22371 1.34124 1.45302 1.47675 Alpha virt. eigenvalues -- 1.52392 1.65883 1.75487 1.78632 1.87379 Alpha virt. eigenvalues -- 1.95419 2.00447 2.09870 2.18998 2.20836 Alpha virt. eigenvalues -- 2.25703 2.28206 2.54799 2.55775 2.56166 Alpha virt. eigenvalues -- 2.63051 2.88061 3.08647 4.07507 4.14475 Alpha virt. eigenvalues -- 4.19621 4.47685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066975 0.653724 -0.041115 -0.055249 -0.025019 0.006857 2 C 0.653724 4.745874 0.453622 0.362779 -0.041115 -0.044416 3 C -0.041115 0.453622 4.745874 -0.044416 0.653724 0.362779 4 H -0.055249 0.362779 -0.044416 0.613159 0.006857 -0.007379 5 C -0.025019 -0.041115 0.653724 0.006857 5.066975 -0.055249 6 H 0.006857 -0.044416 0.362779 -0.007379 -0.055249 0.613159 7 H 0.000140 0.004567 -0.020361 -0.000171 0.362531 -0.007526 8 H 0.005687 -0.013777 -0.029588 0.000026 0.362825 0.005582 9 H 0.362531 -0.020361 0.004567 -0.007526 0.000140 -0.000171 10 H 0.362825 -0.029588 -0.013777 0.005582 0.005687 0.000026 7 8 9 10 1 C 0.000140 0.005687 0.362531 0.362825 2 C 0.004567 -0.013777 -0.020361 -0.029588 3 C -0.020361 -0.029588 0.004567 -0.013777 4 H -0.000171 0.000026 -0.007526 0.005582 5 C 0.362531 0.362825 0.000140 0.005687 6 H -0.007526 0.005582 -0.000171 0.000026 7 H 0.561978 -0.043233 0.000000 -0.000111 8 H -0.043233 0.568250 -0.000111 0.004197 9 H 0.000000 -0.000111 0.561978 -0.043233 10 H -0.000111 0.004197 -0.043233 0.568250 Mulliken charges: 1 1 C -0.337356 2 C -0.071309 3 C -0.071309 4 H 0.126338 5 C -0.337356 6 H 0.126338 7 H 0.142185 8 H 0.140142 9 H 0.142185 10 H 0.140142 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055029 2 C 0.055029 3 C 0.055029 5 C -0.055029 Electronic spatial extent (au): = 302.0879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0715 Tot= 0.0715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9115 YY= -23.0205 ZZ= -22.3630 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4798 YY= 1.4111 ZZ= 2.0687 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.5019 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2150 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1883 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.8782 YYYY= -255.1523 ZZZZ= -97.6765 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.1190 XXZZ= -23.5657 YYZZ= -62.7352 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.050840154724D+02 E-N=-5.706074178936D+02 KE= 1.543720408588D+02 Symmetry A KE= 7.838395033973D+01 Symmetry B KE= 7.598809051909D+01 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 -0.014807378 -0.008751076 -0.000000028 2 6 -0.012021785 0.011221750 0.000000028 3 6 0.012021785 0.011221750 -0.000000028 4 1 0.001026293 -0.010649251 -0.000000017 5 6 0.014807378 -0.008751076 0.000000028 6 1 -0.001026293 -0.010649251 0.000000017 7 1 -0.007592677 0.000825140 -0.000000018 8 1 0.001271311 0.007353437 0.000000001 9 1 0.007592677 0.000825140 0.000000018 10 1 -0.001271311 0.007353437 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.014807378 RMS 0.007279054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019481504 RMS 0.005874358 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01434 0.02227 0.02227 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33103 0.33103 0.33939 0.33939 0.33945 Eigenvalues --- 0.33945 0.38315 0.58324 0.58324 RFO step: Lambda=-3.67262038D-03 EMin= 1.43444607D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06272658 RMS(Int)= 0.00070853 Iteration 2 RMS(Cart)= 0.00092008 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.82D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52292 0.00541 0.00000 0.00922 0.00922 2.53214 R2 2.07433 -0.00752 0.00000 -0.02193 -0.02193 2.05241 R3 2.07424 -0.00732 0.00000 -0.02132 -0.02132 2.05291 R4 2.73909 0.01948 0.00000 0.05036 0.05036 2.78945 R5 2.08870 -0.01012 0.00000 -0.03022 -0.03022 2.05848 R6 2.52292 0.00541 0.00000 0.00922 0.00922 2.53214 R7 2.08870 -0.01012 0.00000 -0.03022 -0.03022 2.05848 R8 2.07433 -0.00752 0.00000 -0.02193 -0.02193 2.05241 R9 2.07424 -0.00732 0.00000 -0.02132 -0.02132 2.05291 A1 2.12771 -0.00081 0.00000 -0.00493 -0.00493 2.12278 A2 2.14914 -0.00112 0.00000 -0.00687 -0.00687 2.14227 A3 2.00633 0.00193 0.00000 0.01181 0.01181 2.01814 A4 2.19327 0.00840 0.00000 0.03754 0.03754 2.23081 A5 2.09124 -0.00784 0.00000 -0.04101 -0.04101 2.05023 A6 1.99867 -0.00056 0.00000 0.00347 0.00347 2.00214 A7 2.19327 0.00840 0.00000 0.03754 0.03754 2.23081 A8 1.99867 -0.00056 0.00000 0.00347 0.00347 2.00214 A9 2.09124 -0.00784 0.00000 -0.04101 -0.04101 2.05023 A10 2.12771 -0.00081 0.00000 -0.00493 -0.00493 2.12278 A11 2.14914 -0.00112 0.00000 -0.00687 -0.00687 2.14227 A12 2.00633 0.00193 0.00000 0.01181 0.01181 2.01814 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.019482 0.000450 NO RMS Force 0.005874 0.000300 NO Maximum Displacement 0.173480 0.001800 NO RMS Displacement 0.062353 0.001200 NO Predicted change in Energy=-1.860236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559623 -0.504943 0.000000 2 6 0 -0.738057 0.553594 0.000000 3 6 0 0.738057 0.553594 0.000000 4 1 0 -1.193483 1.543122 -0.000001 5 6 0 1.559623 -0.504943 0.000000 6 1 0 1.193483 1.543122 0.000001 7 1 0 2.639378 -0.387837 0.000000 8 1 0 1.198047 -1.529360 -0.000001 9 1 0 -2.639378 -0.387837 0.000000 10 1 0 -1.198047 -1.529360 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339952 0.000000 3 C 2.529789 1.476114 0.000000 4 H 2.080536 1.089302 2.170256 0.000000 5 C 3.119245 2.529789 1.339952 3.431349 0.000000 6 H 3.431349 2.170256 1.089302 2.386965 2.080536 7 H 4.200633 3.506189 2.121630 4.291785 1.086087 8 H 2.941798 2.843801 2.133141 3.893529 1.086356 9 H 1.086087 2.121630 3.506189 2.412305 4.200633 10 H 1.086356 2.133141 2.843801 3.072486 2.941798 6 7 8 9 10 6 H 0.000000 7 H 2.412305 0.000000 8 H 3.072486 1.838617 0.000000 9 H 4.291785 5.278756 4.003612 0.000000 10 H 3.893529 4.003612 2.396094 1.838617 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.559623 -0.499465 2 6 0 0.000000 0.738057 0.559072 3 6 0 0.000000 -0.738057 0.559072 4 1 0 0.000001 1.193483 1.548600 5 6 0 0.000000 -1.559623 -0.499465 6 1 0 -0.000001 -1.193483 1.548600 7 1 0 0.000000 -2.639378 -0.382359 8 1 0 0.000001 -1.198047 -1.523883 9 1 0 0.000000 2.639378 -0.382359 10 1 0 -0.000001 1.198047 -1.523883 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7006539 5.5379467 4.4120132 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.2275381132 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 72 RedAO= T EigKep= 2.07D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\cisbutadieneopt1-6-31g.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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=5223762. 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) = -155.985866280 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0104 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 0.000534665 -0.001242683 0.000000001 2 6 0.001673003 0.000094625 0.000000005 3 6 -0.001673003 0.000094625 -0.000000005 4 1 0.000381520 0.000510757 -0.000000006 5 6 -0.000534665 -0.001242683 -0.000000001 6 1 -0.000381520 0.000510757 0.000000006 7 1 -0.000230530 0.001209782 -0.000000001 8 1 -0.001142645 -0.000572480 0.000000001 9 1 0.000230530 0.001209782 0.000000001 10 1 0.001142645 -0.000572480 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001673003 RMS 0.000739123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003962364 RMS 0.001138967 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.53D-03 DEPred=-1.86D-03 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4247D-01 Trust test= 8.24D-01 RLast= 1.14D-01 DXMaxT set to 3.42D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01434 0.02209 0.02209 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.15341 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16325 0.22000 0.24026 Eigenvalues --- 0.32644 0.33103 0.33694 0.33939 0.33945 Eigenvalues --- 0.34197 0.41958 0.58324 0.58578 RFO step: Lambda=-7.17343560D-05 EMin= 1.43444607D-02 Quartic linear search produced a step of -0.13206. Iteration 1 RMS(Cart)= 0.01376173 RMS(Int)= 0.00003785 Iteration 2 RMS(Cart)= 0.00004762 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.20D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53214 -0.00069 -0.00122 0.00035 -0.00087 2.53127 R2 2.05241 -0.00010 0.00290 -0.00348 -0.00058 2.05182 R3 2.05291 0.00092 0.00282 -0.00079 0.00203 2.05494 R4 2.78945 -0.00396 -0.00665 -0.00154 -0.00819 2.78126 R5 2.05848 0.00030 0.00399 -0.00365 0.00035 2.05883 R6 2.53214 -0.00069 -0.00122 0.00035 -0.00087 2.53127 R7 2.05848 0.00030 0.00399 -0.00365 0.00035 2.05883 R8 2.05241 -0.00010 0.00290 -0.00348 -0.00058 2.05182 R9 2.05291 0.00092 0.00282 -0.00079 0.00203 2.05494 A1 2.12278 -0.00107 0.00065 -0.00652 -0.00587 2.11691 A2 2.14227 -0.00037 0.00091 -0.00300 -0.00210 2.14017 A3 2.01814 0.00145 -0.00156 0.00952 0.00796 2.02610 A4 2.23081 -0.00232 -0.00496 -0.00372 -0.00868 2.22213 A5 2.05023 0.00174 0.00542 0.00183 0.00724 2.05748 A6 2.00214 0.00058 -0.00046 0.00189 0.00144 2.00357 A7 2.23081 -0.00232 -0.00496 -0.00372 -0.00868 2.22213 A8 2.00214 0.00058 -0.00046 0.00189 0.00144 2.00357 A9 2.05023 0.00174 0.00542 0.00183 0.00724 2.05748 A10 2.12278 -0.00107 0.00065 -0.00652 -0.00587 2.11691 A11 2.14227 -0.00037 0.00091 -0.00300 -0.00210 2.14017 A12 2.01814 0.00145 -0.00156 0.00952 0.00796 2.02610 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.003962 0.000450 NO RMS Force 0.001139 0.000300 NO Maximum Displacement 0.043557 0.001800 NO RMS Displacement 0.013780 0.001200 NO Predicted change in Energy=-6.953164D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547959 -0.507510 0.000000 2 6 0 -0.735891 0.557751 0.000000 3 6 0 0.735891 0.557751 0.000000 4 1 0 -1.192813 1.546790 -0.000001 5 6 0 1.547959 -0.507510 0.000000 6 1 0 1.192813 1.546790 0.000001 7 1 0 2.627732 -0.393474 0.000000 8 1 0 1.174998 -1.528981 -0.000001 9 1 0 -2.627732 -0.393474 0.000000 10 1 0 -1.174998 -1.528981 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339490 0.000000 3 C 2.520070 1.471782 0.000000 4 H 2.084772 1.089484 2.167509 0.000000 5 C 3.095918 2.520070 1.339490 3.425197 0.000000 6 H 3.425197 2.167509 1.089484 2.385626 2.084772 7 H 4.177248 3.495539 2.117520 4.284996 1.085778 8 H 2.908246 2.829478 2.132432 3.881610 1.087430 9 H 1.085778 2.117520 3.495539 2.413217 4.177248 10 H 1.087430 2.132432 2.829478 3.075823 2.908246 6 7 8 9 10 6 H 0.000000 7 H 2.413217 0.000000 8 H 3.075823 1.843859 0.000000 9 H 4.284996 5.255464 3.968643 0.000000 10 H 3.881610 3.968643 2.349995 1.843859 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.547959 -0.502562 2 6 0 0.000000 0.735891 0.562699 3 6 0 0.000000 -0.735891 0.562699 4 1 0 0.000001 1.192813 1.551738 5 6 0 0.000000 -1.547959 -0.502562 6 1 0 -0.000001 -1.192813 1.551738 7 1 0 0.000000 -2.627732 -0.388526 8 1 0 0.000001 -1.174998 -1.524033 9 1 0 0.000000 2.627732 -0.388526 10 1 0 -0.000001 1.174998 -1.524033 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5139956 5.6107195 4.4501479 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4384375636 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 72 RedAO= T EigKep= 2.03D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\cisbutadieneopt1-6-31g.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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=5223762. 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) = -155.985946156 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0103 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 -0.000309160 -0.000837687 0.000000001 2 6 0.000423842 0.000227108 0.000000000 3 6 -0.000423842 0.000227108 0.000000000 4 1 -0.000099641 0.000088269 -0.000000003 5 6 0.000309160 -0.000837687 -0.000000001 6 1 0.000099641 0.000088269 0.000000003 7 1 0.000055129 0.000344745 0.000000000 8 1 -0.000274634 0.000177565 -0.000000001 9 1 -0.000055129 0.000344745 0.000000000 10 1 0.000274634 0.000177565 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837687 RMS 0.000291557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448945 RMS 0.000178767 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.99D-05 DEPred=-6.95D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 5.7596D-01 6.9831D-02 Trust test= 1.15D+00 RLast= 2.33D-02 DXMaxT set to 3.42D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01434 0.02211 0.02211 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.13391 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16366 0.22000 0.23113 Eigenvalues --- 0.32610 0.33103 0.33706 0.33939 0.33945 Eigenvalues --- 0.34372 0.41042 0.58324 0.59668 RFO step: Lambda=-3.78700081D-06 EMin= 1.43444607D-02 Quartic linear search produced a step of 0.13190. Iteration 1 RMS(Cart)= 0.00198629 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.16D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53127 0.00031 -0.00012 0.00075 0.00063 2.53190 R2 2.05182 0.00009 -0.00008 0.00027 0.00019 2.05202 R3 2.05494 -0.00007 0.00027 -0.00058 -0.00031 2.05463 R4 2.78126 -0.00023 -0.00108 0.00048 -0.00060 2.78067 R5 2.05883 0.00012 0.00005 0.00024 0.00029 2.05911 R6 2.53127 0.00031 -0.00012 0.00075 0.00063 2.53190 R7 2.05883 0.00012 0.00005 0.00024 0.00029 2.05911 R8 2.05182 0.00009 -0.00008 0.00027 0.00019 2.05202 R9 2.05494 -0.00007 0.00027 -0.00058 -0.00031 2.05463 A1 2.11691 -0.00024 -0.00077 -0.00107 -0.00184 2.11507 A2 2.14017 -0.00021 -0.00028 -0.00126 -0.00154 2.13864 A3 2.02610 0.00045 0.00105 0.00233 0.00338 2.02948 A4 2.22213 -0.00021 -0.00114 0.00005 -0.00109 2.22104 A5 2.05748 0.00005 0.00096 -0.00085 0.00011 2.05759 A6 2.00357 0.00016 0.00019 0.00080 0.00098 2.00456 A7 2.22213 -0.00021 -0.00114 0.00005 -0.00109 2.22104 A8 2.00357 0.00016 0.00019 0.00080 0.00098 2.00456 A9 2.05748 0.00005 0.00096 -0.00085 0.00011 2.05759 A10 2.11691 -0.00024 -0.00077 -0.00107 -0.00184 2.11507 A11 2.14017 -0.00021 -0.00028 -0.00126 -0.00154 2.13864 A12 2.02610 0.00045 0.00105 0.00233 0.00338 2.02948 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000179 0.000300 YES Maximum Displacement 0.007088 0.001800 NO RMS Displacement 0.001986 0.001200 NO Predicted change in Energy=-3.057723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546837 -0.508300 0.000000 2 6 0 -0.735733 0.558115 0.000000 3 6 0 0.735733 0.558115 0.000000 4 1 0 -1.193692 1.546840 -0.000001 5 6 0 1.546837 -0.508300 0.000000 6 1 0 1.193692 1.546840 0.000001 7 1 0 2.626626 -0.393446 0.000000 8 1 0 1.171247 -1.528632 -0.000001 9 1 0 -2.626626 -0.393446 0.000000 10 1 0 -1.171247 -1.528632 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339825 0.000000 3 C 2.519398 1.471466 0.000000 4 H 2.085262 1.089635 2.168008 0.000000 5 C 3.093674 2.519398 1.339825 3.425507 0.000000 6 H 3.425507 2.168008 1.089635 2.387383 2.085262 7 H 4.175043 3.494414 2.116824 4.284803 1.085881 8 H 2.903284 2.826850 2.131709 3.879622 1.087264 9 H 1.085881 2.116824 3.494414 2.412056 4.175043 10 H 1.087264 2.131709 2.826850 3.075554 2.903284 6 7 8 9 10 6 H 0.000000 7 H 2.412056 0.000000 8 H 3.075554 1.845746 0.000000 9 H 4.284803 5.253253 3.963898 0.000000 10 H 3.879622 3.963898 2.342494 1.845746 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.546837 -0.503210 2 6 0 0.000000 0.735733 0.563205 3 6 0 0.000000 -0.735733 0.563205 4 1 0 0.000001 1.193692 1.551931 5 6 0 0.000000 -1.546837 -0.503210 6 1 0 -0.000001 -1.193692 1.551931 7 1 0 0.000000 -2.626626 -0.388356 8 1 0 0.000001 -1.171247 -1.523542 9 1 0 0.000000 2.626626 -0.388356 10 1 0 -0.000001 1.171247 -1.523542 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4890290 5.6178384 4.4535538 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4505079901 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 72 RedAO= T EigKep= 2.03D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Diels-Alder\cisbutadieneopt1-6-31g.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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5223762. 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) = -155.985949524 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0103 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 -0.000125647 -0.000129364 0.000000003 2 6 0.000087917 0.000041851 -0.000000001 3 6 -0.000087917 0.000041851 0.000000001 4 1 -0.000022979 0.000000744 -0.000000002 5 6 0.000125647 -0.000129364 -0.000000003 6 1 0.000022979 0.000000744 0.000000002 7 1 -0.000020193 0.000053421 0.000000001 8 1 -0.000036795 0.000033348 -0.000000001 9 1 0.000020193 0.000053421 -0.000000001 10 1 0.000036795 0.000033348 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129364 RMS 0.000056721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075467 RMS 0.000033008 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.37D-06 DEPred=-3.06D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.35D-03 DXNew= 5.7596D-01 1.9043D-02 Trust test= 1.10D+00 RLast= 6.35D-03 DXMaxT set to 3.42D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01434 0.02211 0.02211 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.11386 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16330 0.22000 0.24507 Eigenvalues --- 0.33056 0.33103 0.33847 0.33939 0.33945 Eigenvalues --- 0.34486 0.40466 0.58324 0.58565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.10142048D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13023 -0.13023 Iteration 1 RMS(Cart)= 0.00031000 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.35D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53190 0.00008 0.00008 0.00008 0.00016 2.53206 R2 2.05202 -0.00001 0.00003 -0.00009 -0.00006 2.05195 R3 2.05463 -0.00002 -0.00004 -0.00003 -0.00007 2.05456 R4 2.78067 0.00000 -0.00008 0.00005 -0.00003 2.78064 R5 2.05911 0.00001 0.00004 -0.00002 0.00002 2.05913 R6 2.53190 0.00008 0.00008 0.00008 0.00016 2.53206 R7 2.05911 0.00001 0.00004 -0.00002 0.00002 2.05913 R8 2.05202 -0.00001 0.00003 -0.00009 -0.00006 2.05195 R9 2.05463 -0.00002 -0.00004 -0.00003 -0.00007 2.05456 A1 2.11507 -0.00004 -0.00024 -0.00016 -0.00040 2.11467 A2 2.13864 -0.00003 -0.00020 -0.00004 -0.00024 2.13840 A3 2.02948 0.00007 0.00044 0.00020 0.00064 2.03012 A4 2.22104 0.00005 -0.00014 0.00031 0.00017 2.22121 A5 2.05759 -0.00004 0.00001 -0.00025 -0.00024 2.05735 A6 2.00456 0.00000 0.00013 -0.00006 0.00007 2.00462 A7 2.22104 0.00005 -0.00014 0.00031 0.00017 2.22121 A8 2.00456 0.00000 0.00013 -0.00006 0.00007 2.00462 A9 2.05759 -0.00004 0.00001 -0.00025 -0.00024 2.05735 A10 2.11507 -0.00004 -0.00024 -0.00016 -0.00040 2.11467 A11 2.13864 -0.00003 -0.00020 -0.00004 -0.00024 2.13840 A12 2.02948 0.00007 0.00044 0.00020 0.00064 2.03012 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000970 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-1.009580D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3398 -DE/DX = 0.0001 ! ! R2 R(1,9) 1.0859 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0873 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4715 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3398 -DE/DX = 0.0001 ! ! R7 R(3,6) 1.0896 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0859 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,9) 121.1846 -DE/DX = 0.0 ! ! A2 A(2,1,10) 122.5348 -DE/DX = 0.0 ! ! A3 A(9,1,10) 116.2805 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 127.2562 -DE/DX = 0.0 ! ! A5 A(1,2,4) 117.8911 -DE/DX = 0.0 ! ! A6 A(3,2,4) 114.8527 -DE/DX = 0.0 ! ! A7 A(2,3,5) 127.2562 -DE/DX = 0.0 ! ! A8 A(2,3,6) 114.8527 -DE/DX = 0.0 ! ! A9 A(5,3,6) 117.8911 -DE/DX = 0.0 ! ! A10 A(3,5,7) 121.1846 -DE/DX = 0.0 ! ! A11 A(3,5,8) 122.5348 -DE/DX = 0.0 ! ! A12 A(7,5,8) 116.2805 -DE/DX = 0.0001 ! ! D1 D(9,1,2,3) -180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) -180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(1,2,3,6) -179.9999 -DE/DX = 0.0 ! ! D7 D(4,2,3,5) -179.9999 -DE/DX = 0.0 ! ! D8 D(4,2,3,6) 0.0001 -DE/DX = 0.0 ! ! D9 D(2,3,5,7) -180.0 -DE/DX = 0.0 ! ! D10 D(2,3,5,8) 0.0 -DE/DX = 0.0 ! ! D11 D(6,3,5,7) 0.0 -DE/DX = 0.0 ! ! D12 D(6,3,5,8) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546837 -0.508300 0.000000 2 6 0 -0.735733 0.558115 0.000000 3 6 0 0.735733 0.558115 0.000000 4 1 0 -1.193692 1.546840 -0.000001 5 6 0 1.546837 -0.508300 0.000000 6 1 0 1.193692 1.546840 0.000001 7 1 0 2.626626 -0.393446 0.000000 8 1 0 1.171247 -1.528632 -0.000001 9 1 0 -2.626626 -0.393446 0.000000 10 1 0 -1.171247 -1.528632 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339825 0.000000 3 C 2.519398 1.471466 0.000000 4 H 2.085262 1.089635 2.168008 0.000000 5 C 3.093674 2.519398 1.339825 3.425507 0.000000 6 H 3.425507 2.168008 1.089635 2.387383 2.085262 7 H 4.175043 3.494414 2.116824 4.284803 1.085881 8 H 2.903284 2.826850 2.131709 3.879622 1.087264 9 H 1.085881 2.116824 3.494414 2.412056 4.175043 10 H 1.087264 2.131709 2.826850 3.075554 2.903284 6 7 8 9 10 6 H 0.000000 7 H 2.412056 0.000000 8 H 3.075554 1.845746 0.000000 9 H 4.284803 5.253253 3.963898 0.000000 10 H 3.879622 3.963898 2.342494 1.845746 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.546837 -0.503210 2 6 0 0.000000 0.735733 0.563205 3 6 0 0.000000 -0.735733 0.563205 4 1 0 0.000001 1.193692 1.551931 5 6 0 0.000000 -1.546837 -0.503210 6 1 0 -0.000001 -1.193692 1.551931 7 1 0 0.000000 -2.626626 -0.388356 8 1 0 0.000001 -1.171247 -1.523542 9 1 0 0.000000 2.626626 -0.388356 10 1 0 -0.000001 1.171247 -1.523542 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4890290 5.6178384 4.4535538 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19201 -10.19170 -10.18281 -10.18281 -0.79825 Alpha occ. eigenvalues -- -0.72473 -0.61822 -0.52665 -0.48753 -0.43660 Alpha occ. eigenvalues -- -0.41614 -0.35981 -0.34781 -0.31708 -0.22735 Alpha virt. eigenvalues -- -0.03012 0.09643 0.10085 0.11473 0.15316 Alpha virt. eigenvalues -- 0.19203 0.20160 0.21004 0.30626 0.34060 Alpha virt. eigenvalues -- 0.43260 0.46726 0.52743 0.53218 0.58672 Alpha virt. eigenvalues -- 0.59540 0.62694 0.64102 0.67725 0.68961 Alpha virt. eigenvalues -- 0.69324 0.83372 0.86037 0.88102 0.89353 Alpha virt. eigenvalues -- 0.93026 0.95614 0.98679 1.05505 1.07750 Alpha virt. eigenvalues -- 1.18329 1.23834 1.34038 1.45807 1.48266 Alpha virt. eigenvalues -- 1.52120 1.65586 1.75247 1.77705 1.87988 Alpha virt. eigenvalues -- 1.96080 2.00783 2.10507 2.16320 2.21973 Alpha virt. eigenvalues -- 2.25188 2.27883 2.54175 2.54999 2.55380 Alpha virt. eigenvalues -- 2.62132 2.86570 3.07927 4.06619 4.14860 Alpha virt. eigenvalues -- 4.20068 4.48261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057231 0.653737 -0.038769 -0.057724 -0.021283 0.006464 2 C 0.653737 4.752953 0.448106 0.364297 -0.038769 -0.043445 3 C -0.038769 0.448106 4.752953 -0.043445 0.653737 0.364297 4 H -0.057724 0.364297 -0.043445 0.612878 0.006464 -0.006885 5 C -0.021283 -0.038769 0.653737 0.006464 5.057231 -0.057724 6 H 0.006464 -0.043445 0.364297 -0.006885 -0.057724 0.612878 7 H 0.000081 0.004446 -0.020404 -0.000167 0.364732 -0.008376 8 H 0.005192 -0.012456 -0.030957 0.000017 0.364826 0.006018 9 H 0.364732 -0.020404 0.004446 -0.008376 0.000081 -0.000167 10 H 0.364826 -0.030957 -0.012456 0.006018 0.005192 0.000017 7 8 9 10 1 C 0.000081 0.005192 0.364732 0.364826 2 C 0.004446 -0.012456 -0.020404 -0.030957 3 C -0.020404 -0.030957 0.004446 -0.012456 4 H -0.000167 0.000017 -0.008376 0.006018 5 C 0.364732 0.364826 0.000081 0.005192 6 H -0.008376 0.006018 -0.000167 0.000017 7 H 0.558584 -0.043115 0.000001 -0.000102 8 H -0.043115 0.566540 -0.000102 0.003287 9 H 0.000001 -0.000102 0.558584 -0.043115 10 H -0.000102 0.003287 -0.043115 0.566540 Mulliken charges: 1 1 C -0.334486 2 C -0.077508 3 C -0.077508 4 H 0.126924 5 C -0.334486 6 H 0.126924 7 H 0.144320 8 H 0.140751 9 H 0.144320 10 H 0.140751 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049415 2 C 0.049415 3 C 0.049415 5 C -0.049415 Electronic spatial extent (au): = 308.6268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0850 Tot= 0.0850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9017 YY= -22.7357 ZZ= -22.4597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5360 YY= 1.6300 ZZ= 1.9060 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2952 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2105 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1071 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9105 YYYY= -264.1769 ZZZZ= -95.2408 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.1172 XXZZ= -23.0037 YYZZ= -64.1042 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.044505079901D+02 E-N=-5.693512279799D+02 KE= 1.543943309869D+02 Symmetry A KE= 7.840341362209D+01 Symmetry B KE= 7.599091736480D+01 1|1| IMPERIAL COLLEGE-CHWS-130|FOpt|RB3LYP|6-31G(d)|C4H6|LX1311|30-Nov -2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required|| 0,1|C,-1.5468368987,-0.5083004655,0.000000138|C,-0.7357329824,0.558114 6329,-0.0000002769|C,0.7357329824,0.5581146329,0.0000002782|H,-1.19369 16651,1.5468404071,-0.0000010342|C,1.5468368987,-0.5083004655,-0.00000 01367|H,1.1936916651,1.5468404071,0.0000010355|H,2.6266264384,-0.39344 57683,0.0000003969|H,1.1712470124,-1.5286317961,-0.0000010744|H,-2.626 6264384,-0.3934457683,-0.0000003955|H,-1.1712470124,-1.5286317961,0.00 00010757||Version=EM64W-G09RevD.01|State=1-A|HF=-155.9859495|RMSD=5.85 2e-009|RMSF=5.672e-005|Dipole=0.,0.033451,0.|Quadrupole=1.2118604,1.41 70816,-2.6289419,0.,0.0000014,0.|PG=C02 [X(C4H6)]||@ THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 30 16:17:21 2013.