Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4632. 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 16-Nov-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rp1912\Desktop\3rdyearlab\Ethane\RP_Ethane_OPT(631g)d3 d.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Ethane Optimisationd3d ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -0.76498 C 0. 0. 0.76498 H 0. 1.01969 -1.16423 H 0.88308 -0.50985 -1.16423 H -0.88308 -0.50985 -1.16423 H 0. -1.01969 1.16423 H 0.88308 0.50985 1.16423 H -0.88308 0.50985 1.16423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 estimate D2E/DX2 ! ! R2 R(1,3) 1.0951 estimate D2E/DX2 ! ! R3 R(1,4) 1.0951 estimate D2E/DX2 ! ! R4 R(1,5) 1.0951 estimate D2E/DX2 ! ! R5 R(2,6) 1.0951 estimate D2E/DX2 ! ! R6 R(2,7) 1.0951 estimate D2E/DX2 ! ! R7 R(2,8) 1.0951 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.3825 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.3825 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.3825 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.4942 estimate D2E/DX2 ! ! A5 A(3,1,5) 107.4942 estimate D2E/DX2 ! ! A6 A(4,1,5) 107.4942 estimate D2E/DX2 ! ! A7 A(1,2,6) 111.3825 estimate D2E/DX2 ! ! A8 A(1,2,7) 111.3825 estimate D2E/DX2 ! ! A9 A(1,2,8) 111.3825 estimate D2E/DX2 ! ! A10 A(6,2,7) 107.4942 estimate D2E/DX2 ! ! A11 A(6,2,8) 107.4942 estimate D2E/DX2 ! ! A12 A(7,2,8) 107.4942 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,8) 180.0 estimate D2E/DX2 ! ! D7 D(5,1,2,6) 60.0 estimate D2E/DX2 ! ! D8 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D9 D(5,1,2,8) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 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 0.000000 -0.764981 2 6 0 0.000000 0.000000 0.764981 3 1 0 0.000000 1.019690 -1.164234 4 1 0 0.883078 -0.509845 -1.164234 5 1 0 -0.883078 -0.509845 -1.164234 6 1 0 0.000000 -1.019690 1.164234 7 1 0 0.883078 0.509845 1.164234 8 1 0 -0.883078 0.509845 1.164234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529962 0.000000 3 H 1.095067 2.182118 0.000000 4 H 1.095067 2.182118 1.766156 0.000000 5 H 1.095067 2.182118 1.766156 1.766156 0.000000 6 H 2.182118 1.095067 3.095292 2.541954 2.541954 7 H 2.182118 1.095067 2.541954 2.541954 3.095292 8 H 2.182118 1.095067 2.541954 3.095292 2.541954 6 7 8 6 H 0.000000 7 H 1.766156 0.000000 8 H 1.766156 1.766156 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.764981 2 6 0 0.000000 0.000000 -0.764981 3 1 0 0.000000 1.019690 1.164234 4 1 0 -0.883078 -0.509845 1.164234 5 1 0 0.883078 -0.509845 1.164234 6 1 0 0.000000 -1.019690 -1.164234 7 1 0 -0.883078 0.509845 -1.164234 8 1 0 0.883078 0.509845 -1.164234 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3792808 19.9088061 19.9088061 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of BU symmetry. There are 20 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 20 symmetry adapted basis functions of BU symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1379832824 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 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= 60 RedAO= T EigKep= 7.99D-03 NBF= 20 10 10 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 10 20 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (EU) (EU) (A2U) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (A1U) (A2G) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=2594625. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -79.8387416718 A.U. after 9 cycles NFock= 9 Conv=0.49D-09 -V/T= 2.0108 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U) (EG) (EG) (A1G) (A1U) (A2G) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.17260 -10.17239 -0.74770 -0.61194 -0.42944 Alpha occ. eigenvalues -- -0.42944 -0.36316 -0.33916 -0.33916 Alpha virt. eigenvalues -- 0.10500 0.15616 0.16393 0.16393 0.19009 Alpha virt. eigenvalues -- 0.19009 0.24209 0.50799 0.53951 0.53951 Alpha virt. eigenvalues -- 0.61917 0.61917 0.66620 0.86644 0.86644 Alpha virt. eigenvalues -- 0.88170 0.89484 0.89484 0.95365 1.06486 Alpha virt. eigenvalues -- 1.32783 1.32783 1.44068 1.67847 1.67847 Alpha virt. eigenvalues -- 1.86117 2.05746 2.05791 2.06526 2.06526 Alpha virt. eigenvalues -- 2.08747 2.08747 2.26643 2.26643 2.33841 Alpha virt. eigenvalues -- 2.47977 2.47977 2.69012 2.77428 2.79954 Alpha virt. eigenvalues -- 2.79954 2.90631 2.90631 3.14663 3.23754 Alpha virt. eigenvalues -- 3.39694 3.39694 3.52136 3.52136 4.32118 Alpha virt. eigenvalues -- 4.57968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871411 0.373965 0.391241 0.391241 0.391241 -0.034819 2 C 0.373965 4.871411 -0.034819 -0.034819 -0.034819 0.391241 3 H 0.391241 -0.034819 0.608109 -0.033115 -0.033115 0.004855 4 H 0.391241 -0.034819 -0.033115 0.608109 -0.033115 -0.004019 5 H 0.391241 -0.034819 -0.033115 -0.033115 0.608109 -0.004019 6 H -0.034819 0.391241 0.004855 -0.004019 -0.004019 0.608109 7 H -0.034819 0.391241 -0.004019 -0.004019 0.004855 -0.033115 8 H -0.034819 0.391241 -0.004019 0.004855 -0.004019 -0.033115 7 8 1 C -0.034819 -0.034819 2 C 0.391241 0.391241 3 H -0.004019 -0.004019 4 H -0.004019 0.004855 5 H 0.004855 -0.004019 6 H -0.033115 -0.033115 7 H 0.608109 -0.033115 8 H -0.033115 0.608109 Mulliken charges: 1 1 C -0.314642 2 C -0.314642 3 H 0.104881 4 H 0.104881 5 H 0.104881 6 H 0.104881 7 H 0.104881 8 H 0.104881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 109.5770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7250 YY= -14.7250 ZZ= -15.1770 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1507 YY= 0.1507 ZZ= -0.3013 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.8590 YYYY= -28.8590 ZZZZ= -92.5334 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2052 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6197 XXZZ= -19.1975 YYZZ= -19.1975 XXYZ= -1.2052 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.213798328235D+01 E-N=-2.681099997366D+02 KE= 7.898721424254D+01 Symmetry AG KE= 3.892814989200D+01 Symmetry BG KE= 2.081819663965D+00 Symmetry AU KE= 1.811016204133D+00 Symmetry BU KE= 3.616622848244D+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 0.000000000 0.000000000 0.000002255 2 6 0.000000000 0.000000000 -0.000002255 3 1 0.000000000 0.000002294 -0.000000956 4 1 0.000001987 -0.000001147 -0.000000956 5 1 -0.000001987 -0.000001147 -0.000000956 6 1 0.000000000 -0.000002294 0.000000956 7 1 0.000001987 0.000001147 0.000000956 8 1 -0.000001987 0.000001147 0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002294 RMS 0.000001403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002485 RMS 0.000001157 Search for a local minimum. Step number 1 out of a maximum of 38 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 --- 0.00370 0.05456 0.05456 0.05456 0.05456 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.29427 0.34234 0.34234 0.34234 Eigenvalues --- 0.34234 0.34234 0.34234 RFO step: Lambda= 0.00000000D+00 EMin= 3.69607618D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.16D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89121 0.00000 0.00000 0.00000 0.00000 2.89121 R2 2.06938 0.00000 0.00000 0.00001 0.00001 2.06938 R3 2.06938 0.00000 0.00000 0.00001 0.00001 2.06938 R4 2.06938 0.00000 0.00000 0.00001 0.00001 2.06938 R5 2.06938 0.00000 0.00000 0.00001 0.00001 2.06938 R6 2.06938 0.00000 0.00000 0.00001 0.00001 2.06938 R7 2.06938 0.00000 0.00000 0.00001 0.00001 2.06938 A1 1.94399 0.00000 0.00000 0.00000 0.00000 1.94399 A2 1.94399 0.00000 0.00000 0.00000 0.00000 1.94399 A3 1.94399 0.00000 0.00000 0.00000 0.00000 1.94399 A4 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A5 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A6 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A7 1.94399 0.00000 0.00000 0.00000 0.00000 1.94399 A8 1.94399 0.00000 0.00000 0.00000 0.00000 1.94399 A9 1.94399 0.00000 0.00000 0.00000 0.00000 1.94399 A10 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A11 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A12 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000007 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-5.485114D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0951 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0951 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0951 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0951 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.3825 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.3825 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.3825 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.4942 -DE/DX = 0.0 ! ! A5 A(3,1,5) 107.4942 -DE/DX = 0.0 ! ! A6 A(4,1,5) 107.4942 -DE/DX = 0.0 ! ! A7 A(1,2,6) 111.3825 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.3825 -DE/DX = 0.0 ! ! A9 A(1,2,8) 111.3825 -DE/DX = 0.0 ! ! A10 A(6,2,7) 107.4942 -DE/DX = 0.0 ! ! A11 A(6,2,8) 107.4942 -DE/DX = 0.0 ! ! A12 A(7,2,8) 107.4942 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -60.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 60.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -60.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,7) 60.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) 180.0 -DE/DX = 0.0 ! ! D7 D(5,1,2,6) 60.0 -DE/DX = 0.0 ! ! D8 D(5,1,2,7) -180.0 -DE/DX = 0.0 ! ! D9 D(5,1,2,8) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.764981 2 6 0 0.000000 0.000000 0.764981 3 1 0 0.000000 1.019690 -1.164234 4 1 0 0.883078 -0.509845 -1.164234 5 1 0 -0.883078 -0.509845 -1.164234 6 1 0 0.000000 -1.019690 1.164234 7 1 0 0.883078 0.509845 1.164234 8 1 0 -0.883078 0.509845 1.164234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529962 0.000000 3 H 1.095067 2.182118 0.000000 4 H 1.095067 2.182118 1.766156 0.000000 5 H 1.095067 2.182118 1.766156 1.766156 0.000000 6 H 2.182118 1.095067 3.095292 2.541954 2.541954 7 H 2.182118 1.095067 2.541954 2.541954 3.095292 8 H 2.182118 1.095067 2.541954 3.095292 2.541954 6 7 8 6 H 0.000000 7 H 1.766156 0.000000 8 H 1.766156 1.766156 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.764981 2 6 0 0.000000 0.000000 -0.764981 3 1 0 0.000000 1.019690 1.164234 4 1 0 -0.883078 -0.509845 1.164234 5 1 0 0.883078 -0.509845 1.164234 6 1 0 0.000000 -1.019690 -1.164234 7 1 0 -0.883078 0.509845 -1.164234 8 1 0 0.883078 0.509845 -1.164234 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3792808 19.9088061 19.9088061 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d,p)|C2H6|RP1912|16-N ov-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine scf=conver=9||Ethane Optimisationd3d||0,1|C,0.,0.,-0.76498 1|C,0.,0.,0.764981|H,0.0000000061,1.01969043,-1.16423378|H,0.883077813 3,-0.5098452203,-1.16423378|H,-0.8830778194,-0.5098452097,-1.16423378| H,-0.0000000061,-1.01969043,1.16423378|H,0.8830778194,0.5098452097,1.1 6423378|H,-0.8830778133,0.5098452203,1.16423378||Version=EM64W-G09RevD .01|State=1-A1G|HF=-79.8387417|RMSD=4.853e-010|RMSF=1.403e-006|Dipole= 0.,0.,0.|Quadrupole=0.1120187,0.1120187,-0.2240374,0.,0.,0.|PG=D03D [C 3(C1.C1),3SGD(H2)]||@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 16 11:06:22 2014.