Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5856. 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 04-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Diels Alder part\BUTADIENE OPTIMIZATION3.c hk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 1.52722 -0.49908 0. H 2.59514 -0.39774 0. H 1.14785 -1.50299 0. C 0.73925 0.55984 0. H 1.18921 1.53614 0. C -0.73925 0.55984 0. H -1.18921 1.53614 0. C -1.52722 -0.49908 0. H -1.14785 -1.50299 0. H -2.59514 -0.39774 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0727 estimate D2E/DX2 ! ! R2 R(1,3) 1.0732 estimate D2E/DX2 ! ! R3 R(1,4) 1.3199 estimate D2E/DX2 ! ! R4 R(4,5) 1.075 estimate D2E/DX2 ! ! R5 R(4,6) 1.4785 estimate D2E/DX2 ! ! R6 R(6,7) 1.075 estimate D2E/DX2 ! ! R7 R(6,8) 1.3199 estimate D2E/DX2 ! ! R8 R(8,9) 1.0732 estimate D2E/DX2 ! ! R9 R(8,10) 1.0727 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.1221 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.2333 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.6447 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.6017 estimate D2E/DX2 ! ! A5 A(1,4,6) 126.6541 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.7442 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.7442 estimate D2E/DX2 ! ! A8 A(4,6,8) 126.6541 estimate D2E/DX2 ! ! A9 A(7,6,8) 118.6017 estimate D2E/DX2 ! ! A10 A(6,8,9) 122.6447 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.2333 estimate D2E/DX2 ! ! A12 A(9,8,10) 116.1221 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0001 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -0.0001 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -179.9998 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0003 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0002 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -179.9998 estimate D2E/DX2 ! ! D9 D(4,6,8,9) -0.0001 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527222 -0.499075 -0.000001 2 1 0 2.595138 -0.397736 0.000001 3 1 0 1.147851 -1.502985 -0.000003 4 6 0 0.739251 0.559839 0.000001 5 1 0 1.189213 1.536141 0.000003 6 6 0 -0.739251 0.559839 -0.000001 7 1 0 -1.189213 1.536141 -0.000003 8 6 0 -1.527222 -0.499075 0.000001 9 1 0 -1.147851 -1.502985 0.000003 10 1 0 -2.595138 -0.397736 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072713 0.000000 3 H 1.073200 1.821048 0.000000 4 C 1.319923 2.088365 2.102902 0.000000 5 H 2.063093 2.390921 3.039407 1.075003 0.000000 6 C 2.501639 3.469164 2.795782 1.478502 2.161513 7 H 3.394278 4.249846 3.833817 2.161513 2.378426 8 C 3.054444 4.123605 2.857245 2.501639 3.394278 9 H 2.857245 3.902761 2.295702 2.795782 3.833817 10 H 4.123605 5.190276 3.902761 3.469164 4.249846 6 7 8 9 10 6 C 0.000000 7 H 1.075003 0.000000 8 C 1.319923 2.063093 0.000000 9 H 2.102902 3.039407 1.073200 0.000000 10 H 2.088365 2.390921 1.072713 1.821048 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 0.000003 1.527222 -0.499075 2 1 0 0.000008 2.595138 -0.397736 3 1 0 0.000000 1.147851 -1.502985 4 6 0 0.000003 0.739251 0.559839 5 1 0 0.000006 1.189213 1.536141 6 6 0 -0.000003 -0.739251 0.559839 7 1 0 -0.000006 -1.189213 1.536141 8 6 0 -0.000003 -1.527222 -0.499075 9 1 0 0.000000 -1.147851 -1.502985 10 1 0 -0.000008 -2.595138 -0.397736 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8601432 5.7315589 4.5409557 Standard basis: 3-21G (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4963138763 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 4.55D-03 NBF= 24 24 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 24 24 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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) (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) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=1537155. 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(RHF) = -154.053943164 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0021 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (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) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17782 -11.17730 -11.16569 -11.16561 -1.09061 Alpha occ. eigenvalues -- -1.00023 -0.84102 -0.72718 -0.67657 -0.61703 Alpha occ. eigenvalues -- -0.58723 -0.51511 -0.48955 -0.44453 -0.32539 Alpha virt. eigenvalues -- 0.12366 0.27050 0.28343 0.28714 0.33426 Alpha virt. eigenvalues -- 0.38229 0.38744 0.40188 0.51442 0.57174 Alpha virt. eigenvalues -- 0.66835 0.83495 0.90954 0.96421 0.97087 Alpha virt. eigenvalues -- 1.03803 1.08827 1.10735 1.12663 1.13214 Alpha virt. eigenvalues -- 1.14097 1.31379 1.32315 1.38038 1.40612 Alpha virt. eigenvalues -- 1.44636 1.49708 1.60663 1.68695 1.69142 Alpha virt. eigenvalues -- 1.83644 1.97944 2.22964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193131 0.396542 0.398309 0.541574 -0.040418 -0.080331 2 H 0.396542 0.457690 -0.021427 -0.050329 -0.002513 0.002445 3 H 0.398309 -0.021427 0.460398 -0.052875 0.002146 -0.001508 4 C 0.541574 -0.050329 -0.052875 5.209025 0.401719 0.319470 5 H -0.040418 -0.002513 0.002146 0.401719 0.446983 -0.038469 6 C -0.080331 0.002445 -0.001508 0.319470 -0.038469 5.209025 7 H 0.001917 -0.000040 0.000058 -0.038469 -0.000475 0.401719 8 C -0.003583 -0.000039 0.000689 -0.080331 0.001917 0.541574 9 H 0.000689 -0.000031 0.002524 -0.001508 0.000058 -0.052875 10 H -0.000039 0.000000 -0.000031 0.002445 -0.000040 -0.050329 7 8 9 10 1 C 0.001917 -0.003583 0.000689 -0.000039 2 H -0.000040 -0.000039 -0.000031 0.000000 3 H 0.000058 0.000689 0.002524 -0.000031 4 C -0.038469 -0.080331 -0.001508 0.002445 5 H -0.000475 0.001917 0.000058 -0.000040 6 C 0.401719 0.541574 -0.052875 -0.050329 7 H 0.446983 -0.040418 0.002146 -0.002513 8 C -0.040418 5.193131 0.398309 0.396542 9 H 0.002146 0.398309 0.460398 -0.021427 10 H -0.002513 0.396542 -0.021427 0.457690 Mulliken charges: 1 1 C -0.407790 2 H 0.217702 3 H 0.211717 4 C -0.250721 5 H 0.229091 6 C -0.250721 7 H 0.229091 8 C -0.407790 9 H 0.211717 10 H 0.217702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021630 4 C -0.021630 6 C -0.021630 8 C 0.021630 Electronic spatial extent (au): = 304.7487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0341 Tot= 0.0341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2812 YY= -22.9041 ZZ= -22.5273 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3770 YY= 2.0001 ZZ= 2.3769 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2903 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0269 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2965 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.8452 YYYY= -256.1984 ZZZZ= -89.2252 XXXY= -0.0004 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.8702 XXZZ= -23.0571 YYZZ= -61.6105 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 1.054963138763D+02 E-N=-5.688317049933D+02 KE= 1.537329125907D+02 Symmetry A KE= 7.805400078126D+01 Symmetry B KE= 7.567891180942D+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 0.000030768 -0.000222261 0.000000188 2 1 0.000006617 0.000014989 -0.000000044 3 1 0.000044322 0.000008099 -0.000000069 4 6 -0.000057767 0.000185250 -0.000000190 5 1 -0.000050614 0.000013923 0.000000040 6 6 0.000057767 0.000185250 0.000000190 7 1 0.000050614 0.000013923 -0.000000040 8 6 -0.000030768 -0.000222261 -0.000000188 9 1 -0.000044322 0.000008099 0.000000069 10 1 -0.000006617 0.000014989 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222261 RMS 0.000078764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208564 RMS 0.000058622 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01050 0.02135 0.02135 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34742 0.36605 0.36605 0.36829 0.36829 Eigenvalues --- 0.36889 0.36889 0.61951 0.61951 RFO step: Lambda=-2.96669094D-07 EMin= 1.05032477D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041619 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.16D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02713 0.00001 0.00000 0.00002 0.00002 2.02716 R2 2.02805 -0.00002 0.00000 -0.00006 -0.00006 2.02799 R3 2.49429 0.00021 0.00000 0.00034 0.00034 2.49463 R4 2.03146 -0.00001 0.00000 -0.00002 -0.00002 2.03144 R5 2.79396 -0.00003 0.00000 -0.00008 -0.00008 2.79389 R6 2.03146 -0.00001 0.00000 -0.00002 -0.00002 2.03144 R7 2.49429 0.00021 0.00000 0.00034 0.00034 2.49463 R8 2.02805 -0.00002 0.00000 -0.00006 -0.00006 2.02799 R9 2.02713 0.00001 0.00000 0.00002 0.00002 2.02716 A1 2.02671 -0.00002 0.00000 -0.00010 -0.00010 2.02661 A2 2.11592 -0.00005 0.00000 -0.00028 -0.00028 2.11564 A3 2.14055 0.00006 0.00000 0.00039 0.00039 2.14094 A4 2.06999 0.00004 0.00000 0.00029 0.00029 2.07028 A5 2.21053 0.00002 0.00000 0.00008 0.00008 2.21061 A6 2.00266 -0.00006 0.00000 -0.00037 -0.00037 2.00230 A7 2.00266 -0.00006 0.00000 -0.00037 -0.00037 2.00230 A8 2.21053 0.00002 0.00000 0.00008 0.00008 2.21061 A9 2.06999 0.00004 0.00000 0.00029 0.00029 2.07028 A10 2.14055 0.00006 0.00000 0.00039 0.00039 2.14094 A11 2.11592 -0.00005 0.00000 -0.00028 -0.00028 2.11564 A12 2.02671 -0.00002 0.00000 -0.00010 -0.00010 2.02661 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.001235 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-1.483345D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0727 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0732 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3199 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.075 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4785 -DE/DX = 0.0 ! ! R6 R(6,7) 1.075 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3199 -DE/DX = 0.0002 ! ! R8 R(8,9) 1.0732 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.1221 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2333 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.6447 -DE/DX = 0.0001 ! ! A4 A(1,4,5) 118.6017 -DE/DX = 0.0 ! ! A5 A(1,4,6) 126.6541 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.7442 -DE/DX = -0.0001 ! ! A7 A(4,6,7) 114.7442 -DE/DX = -0.0001 ! ! A8 A(4,6,8) 126.6541 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.6017 -DE/DX = 0.0 ! ! A10 A(6,8,9) 122.6447 -DE/DX = 0.0001 ! ! A11 A(6,8,10) 121.2333 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.1221 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -179.9998 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0003 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0002 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -179.9998 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.0001 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527222 -0.499075 -0.000001 2 1 0 2.595138 -0.397736 0.000001 3 1 0 1.147851 -1.502985 -0.000003 4 6 0 0.739251 0.559839 0.000001 5 1 0 1.189213 1.536141 0.000003 6 6 0 -0.739251 0.559839 -0.000001 7 1 0 -1.189213 1.536141 -0.000003 8 6 0 -1.527222 -0.499075 0.000001 9 1 0 -1.147851 -1.502985 0.000003 10 1 0 -2.595138 -0.397736 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072713 0.000000 3 H 1.073200 1.821048 0.000000 4 C 1.319923 2.088365 2.102902 0.000000 5 H 2.063093 2.390921 3.039407 1.075003 0.000000 6 C 2.501639 3.469164 2.795782 1.478502 2.161513 7 H 3.394278 4.249846 3.833817 2.161513 2.378426 8 C 3.054444 4.123605 2.857245 2.501639 3.394278 9 H 2.857245 3.902761 2.295702 2.795782 3.833817 10 H 4.123605 5.190276 3.902761 3.469164 4.249846 6 7 8 9 10 6 C 0.000000 7 H 1.075003 0.000000 8 C 1.319923 2.063093 0.000000 9 H 2.102902 3.039407 1.073200 0.000000 10 H 2.088365 2.390921 1.072713 1.821048 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 0.000003 1.527222 -0.499075 2 1 0 0.000008 2.595138 -0.397736 3 1 0 0.000000 1.147851 -1.502985 4 6 0 0.000003 0.739251 0.559839 5 1 0 0.000006 1.189213 1.536141 6 6 0 -0.000003 -0.739251 0.559839 7 1 0 -0.000006 -1.189213 1.536141 8 6 0 -0.000003 -1.527222 -0.499075 9 1 0 0.000000 -1.147851 -1.502985 10 1 0 -0.000008 -2.595138 -0.397736 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8601432 5.7315589 4.5409557 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RHF|3-21G|C4H6|AS11511|04-Dec-20 13|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,1.5 27222,-0.499075,-0.000001|H,2.595138,-0.397736,0.000001|H,1.147851,-1. 502985,-0.000003|C,0.739251,0.559839,0.000001|H,1.189213,1.536141,0.00 0003|C,-0.739251,0.559839,-0.000001|H,-1.189213,1.536141,-0.000003|C,- 1.527222,-0.499075,0.000001|H,-1.147851,-1.502985,0.000003|H,-2.595138 ,-0.397736,-0.000001||Version=EM64W-G09RevD.01|State=1-A|HF=-154.05394 32|RMSD=7.439e-009|RMSF=7.876e-005|Dipole=0.,0.0134332,0.|Quadrupole=1 .4870151,1.7671775,-3.2541926,0.,0.000007,0.|PG=C02 [X(C4H6)]||@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 20:42:58 2013.