Entering Link 1 = C:\G09W\l1.exe PID= 3516. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 08-Dec-2009 ****************************************** %chk=C:\Documents and Settings\lo07\Desktop\mini project\ethane_opt_1.chk -------------------------------------- # 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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------ ethane opt 1 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.34951 -0.57282 0. H -0.99286 -1.58163 0. H -0.99284 -0.06842 -0.87365 H -2.41951 -0.5728 0. C -0.83617 0.15314 1.2574 H 0.23383 0.15143 1.25838 H -1.19123 1.16251 1.25643 H -1.19444 -0.35013 2.13106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,5) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4713 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(1,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,5,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,5,7) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,5,8) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,5,6) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 59.8889 estimate D2E/DX2 ! ! D6 D(3,1,5,8) 179.8889 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 179.8889 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -60.1111 estimate D2E/DX2 ! ! D9 D(4,1,5,8) 59.8889 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 -1.349515 -0.572816 0.000000 2 1 0 -0.992860 -1.581626 0.000000 3 1 0 -0.992842 -0.068417 -0.873652 4 1 0 -2.419515 -0.572802 0.000000 5 6 0 -0.836172 0.153141 1.257405 6 1 0 0.233826 0.151434 1.258383 7 1 0 -1.191229 1.162514 1.256428 8 1 0 -1.194441 -0.350127 2.131055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 1.540000 2.148263 2.148263 2.148263 0.000000 6 H 2.148263 2.468153 2.469538 3.024609 1.070000 7 H 2.148263 3.024609 2.468154 2.469538 1.070000 8 H 2.148263 2.469538 3.024610 2.468154 1.070000 6 7 8 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 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 0.000000 0.770000 2 1 0 -0.503556 0.874140 1.126666 3 1 0 1.008805 -0.000978 1.126666 4 1 0 -0.505250 -0.873162 1.126666 5 6 0 0.000000 0.000000 -0.770000 6 1 0 0.503556 0.874140 -1.126666 7 1 0 0.505250 -0.873162 -1.126666 8 1 0 -1.008805 -0.000978 -1.126666 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231618 20.2293891 20.2293891 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.6703236212 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=1353115. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8270657397 A.U. after 9 cycles Convg = 0.4564D-08 -V/T = 2.0082 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.16282 -10.16262 -0.75194 -0.61559 -0.43767 Alpha occ. eigenvalues -- -0.43767 -0.35191 -0.34644 -0.34644 Alpha virt. eigenvalues -- 0.10698 0.16637 0.17652 0.17652 0.19262 Alpha virt. eigenvalues -- 0.19262 0.23680 0.51133 0.54381 0.54381 Alpha virt. eigenvalues -- 0.62001 0.62001 0.66777 0.90393 0.90393 Alpha virt. eigenvalues -- 0.92618 0.94445 0.94445 1.01225 1.07871 Alpha virt. eigenvalues -- 1.44682 1.51648 1.51648 1.94397 2.01418 Alpha virt. eigenvalues -- 2.01418 2.31495 2.31495 2.32823 2.32823 Alpha virt. eigenvalues -- 2.59401 4.16208 4.37737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009673 0.387597 0.387597 0.387597 0.377961 -0.036270 2 H 0.387597 0.567237 -0.031518 -0.031518 -0.036270 -0.003965 3 H 0.387597 -0.031518 0.567237 -0.031518 -0.036270 -0.003925 4 H 0.387597 -0.031518 -0.031518 0.567237 -0.036270 0.005159 5 C 0.377961 -0.036270 -0.036270 -0.036270 5.009673 0.387597 6 H -0.036270 -0.003965 -0.003925 0.005159 0.387597 0.567237 7 H -0.036270 0.005159 -0.003965 -0.003925 0.387597 -0.031518 8 H -0.036270 -0.003925 0.005159 -0.003965 0.387597 -0.031518 7 8 1 C -0.036270 -0.036270 2 H 0.005159 -0.003925 3 H -0.003965 0.005159 4 H -0.003925 -0.003965 5 C 0.387597 0.387597 6 H -0.031518 -0.031518 7 H 0.567237 -0.031518 8 H -0.031518 0.567237 Mulliken atomic charges: 1 1 C -0.441614 2 H 0.147205 3 H 0.147205 4 H 0.147205 5 C -0.441614 6 H 0.147205 7 H 0.147205 8 H 0.147205 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 5 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 107.4437 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= -14.5050 YY= -14.5050 ZZ= -15.4202 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3051 YY= 0.3051 ZZ= -0.6101 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0027 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0027 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.6383 YYYY= -27.6383 ZZZZ= -90.8832 XXXY= 0.0000 XXXZ= 1.1107 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2128 XXZZ= -18.7263 YYZZ= -18.7263 XXYZ= 0.0000 YYXZ= -1.1107 ZZXY= 0.0000 N-N= 4.267032362115D+01 E-N=-2.693007869954D+02 KE= 7.917887588390D+01 Symmetry A KE= 4.081130052806D+01 Symmetry B KE= 3.836757535583D+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 0.008710469 0.012318138 0.021335845 2 1 0.003905288 -0.017313277 -0.003602831 3 1 0.003918077 0.005527592 -0.016795107 4 1 -0.017624929 -0.002075452 -0.003610486 5 6 -0.008710469 -0.012318138 -0.021335845 6 1 0.017624915 0.002063147 0.003617595 7 1 -0.003893678 0.017317368 0.003595729 8 1 -0.003929674 -0.005519378 0.016795099 ------------------------------------------------------------------- Cartesian Forces: Max 0.021335845 RMS 0.011785481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017624902 RMS 0.008633967 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 -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.372301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.24016204D-03 EMin= 2.36824970D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03431492 RMS(Int)= 0.00037192 Iteration 2 RMS(Cart)= 0.00040100 RMS(Int)= 0.00021253 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00021253 ClnCor: largest displacement from symmetrization is 1.27D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01762 0.00000 0.04656 0.04656 2.06857 R2 2.02201 0.01762 0.00000 0.04656 0.04656 2.06857 R3 2.02201 0.01762 0.00000 0.04656 0.04656 2.06857 R4 2.91018 0.00327 0.00000 0.01123 0.01123 2.92141 R5 2.02201 0.01762 0.00000 0.04656 0.04656 2.06857 R6 2.02201 0.01762 0.00000 0.04656 0.04656 2.06857 R7 2.02201 0.01762 0.00000 0.04656 0.04656 2.06857 A1 1.91063 -0.00421 0.00000 -0.02533 -0.02564 1.88499 A2 1.91063 -0.00421 0.00000 -0.02533 -0.02564 1.88499 A3 1.91063 0.00421 0.00000 0.02533 0.02499 1.93563 A4 1.91063 -0.00421 0.00000 -0.02533 -0.02564 1.88499 A5 1.91063 0.00421 0.00000 0.02533 0.02499 1.93563 A6 1.91063 0.00421 0.00000 0.02533 0.02499 1.93563 A7 1.91063 0.00421 0.00000 0.02533 0.02499 1.93563 A8 1.91063 0.00421 0.00000 0.02533 0.02499 1.93563 A9 1.91063 0.00421 0.00000 0.02533 0.02499 1.93563 A10 1.91063 -0.00421 0.00000 -0.02533 -0.02564 1.88499 A11 1.91063 -0.00421 0.00000 -0.02533 -0.02564 1.88499 A12 1.91063 -0.00421 0.00000 -0.02533 -0.02564 1.88499 D1 1.04526 0.00000 0.00000 0.00057 0.00057 1.04582 D2 3.13965 0.00000 0.00000 0.00057 0.00057 3.14022 D3 -1.04914 0.00000 0.00000 0.00057 0.00057 -1.04857 D4 -1.04914 0.00000 0.00000 0.00057 0.00057 -1.04857 D5 1.04526 0.00000 0.00000 0.00057 0.00057 1.04582 D6 3.13965 0.00000 0.00000 0.00057 0.00057 3.14022 D7 3.13965 0.00000 0.00000 0.00057 0.00057 3.14022 D8 -1.04914 0.00000 0.00000 0.00057 0.00057 -1.04857 D9 1.04526 0.00000 0.00000 0.00057 0.00057 1.04582 Item Value Threshold Converged? Maximum Force 0.017625 0.000450 NO RMS Force 0.008634 0.000300 NO Maximum Displacement 0.071922 0.001800 NO RMS Displacement 0.034463 0.001200 NO Predicted change in Energy=-3.184968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350505 -0.574216 -0.002426 2 1 0 -0.998885 -1.610576 -0.025974 3 1 0 -0.998394 -0.076769 -0.911710 4 1 0 -2.444802 -0.587631 -0.026263 5 6 0 -0.835182 0.154542 1.259831 6 1 0 0.259114 0.166740 1.284371 7 1 0 -1.185655 1.191306 1.282677 8 1 0 -1.188440 -0.342094 2.169114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094639 0.000000 3 H 1.094639 1.771184 0.000000 4 H 1.094639 1.771184 1.771184 0.000000 5 C 1.545943 2.189917 2.189917 2.189917 0.000000 6 H 2.189917 2.541342 2.542320 3.098063 1.094639 7 H 2.189917 3.098063 2.541342 2.542320 1.094639 8 H 2.189917 2.542320 3.098063 2.541342 1.094639 6 7 8 6 H 0.000000 7 H 1.771184 0.000000 8 H 1.771184 1.771184 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 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 0.000000 0.772972 2 1 0 -0.510689 0.885943 1.163530 3 1 0 1.022593 -0.000702 1.163530 4 1 0 -0.511905 -0.885241 1.163530 5 6 0 0.000000 0.000000 -0.772972 6 1 0 0.510689 0.885943 -1.163530 7 1 0 0.511905 -0.885241 -1.163530 8 1 0 -1.022593 -0.000702 -1.163530 --------------------------------------------------------------------- Rotational constants (GHZ): 79.9235090 19.6740005 19.6740005 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9794767649 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1353115. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8302836515 A.U. after 9 cycles Convg = 0.8634D-09 -V/T = 2.0110 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 0.003041995 0.004301916 0.007451209 2 1 -0.000101628 -0.000743989 -0.000585525 3 1 -0.000093487 -0.000140834 -0.000937077 4 1 -0.000667572 -0.000335169 -0.000590506 5 6 -0.003041995 -0.004301916 -0.007451209 6 1 0.000667580 0.000343118 0.000585913 7 1 0.000094129 0.000741346 0.000590113 8 1 0.000100979 0.000135528 0.000937082 ------------------------------------------------------------------- Cartesian Forces: Max 0.007451209 RMS 0.002677075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006537810 RMS 0.001348256 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.22D-03 DEPred=-3.18D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 1.44D-01 DXNew= 5.0454D-01 4.3298D-01 Trust test= 1.01D+00 RLast= 1.44D-01 DXMaxT set to 4.33D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05455 0.05455 0.05455 0.05455 Eigenvalues --- 0.15087 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.27847 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.391741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.95340057D-04 EMin= 2.36825130D-03 Quartic linear search produced a step of 0.05798. Iteration 1 RMS(Cart)= 0.00328099 RMS(Int)= 0.00002356 Iteration 2 RMS(Cart)= 0.00001433 RMS(Int)= 0.00002015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002015 ClnCor: largest displacement from symmetrization is 9.65D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06857 0.00068 0.00270 0.00076 0.00346 2.07203 R2 2.06857 0.00068 0.00270 0.00076 0.00346 2.07203 R3 2.06857 0.00068 0.00270 0.00076 0.00346 2.07203 R4 2.92141 -0.00654 0.00065 -0.02451 -0.02386 2.89755 R5 2.06857 0.00068 0.00270 0.00076 0.00346 2.07203 R6 2.06857 0.00068 0.00270 0.00076 0.00346 2.07203 R7 2.06857 0.00068 0.00270 0.00076 0.00346 2.07203 A1 1.88499 -0.00068 -0.00149 -0.00393 -0.00544 1.87955 A2 1.88499 -0.00068 -0.00149 -0.00393 -0.00544 1.87955 A3 1.93563 0.00065 0.00145 0.00373 0.00515 1.94078 A4 1.88499 -0.00068 -0.00149 -0.00393 -0.00544 1.87955 A5 1.93563 0.00065 0.00145 0.00373 0.00515 1.94078 A6 1.93563 0.00065 0.00145 0.00373 0.00515 1.94078 A7 1.93563 0.00065 0.00145 0.00373 0.00515 1.94078 A8 1.93563 0.00065 0.00145 0.00373 0.00515 1.94078 A9 1.93563 0.00065 0.00145 0.00373 0.00515 1.94078 A10 1.88499 -0.00068 -0.00149 -0.00393 -0.00544 1.87955 A11 1.88499 -0.00068 -0.00149 -0.00393 -0.00544 1.87955 A12 1.88499 -0.00068 -0.00149 -0.00393 -0.00544 1.87955 D1 1.04582 0.00000 0.00003 0.00144 0.00147 1.04730 D2 3.14022 0.00000 0.00003 0.00144 0.00147 -3.14149 D3 -1.04857 0.00000 0.00003 0.00144 0.00147 -1.04710 D4 -1.04857 0.00000 0.00003 0.00144 0.00147 -1.04710 D5 1.04582 0.00000 0.00003 0.00144 0.00147 1.04730 D6 3.14022 0.00000 0.00003 0.00144 0.00147 -3.14149 D7 3.14022 0.00000 0.00003 0.00144 0.00147 -3.14149 D8 -1.04857 0.00000 0.00003 0.00144 0.00147 -1.04710 D9 1.04582 0.00000 0.00003 0.00144 0.00147 1.04730 Item Value Threshold Converged? Maximum Force 0.006538 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.009742 0.001800 NO RMS Displacement 0.003286 0.001200 NO Predicted change in Energy=-1.051799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348400 -0.571240 0.002729 2 1 0 -0.999519 -1.610345 -0.025372 3 1 0 -0.997799 -0.077232 -0.911209 4 1 0 -2.444372 -0.586849 -0.026413 5 6 0 -0.837286 0.151565 1.254676 6 1 0 0.258685 0.167261 1.283768 7 1 0 -1.186250 1.190641 1.282827 8 1 0 -1.187805 -0.342501 2.168614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096470 0.000000 3 H 1.096470 1.770634 0.000000 4 H 1.096470 1.770634 1.770634 0.000000 5 C 1.533316 2.183843 2.183843 2.183843 0.000000 6 H 2.183843 2.541026 2.540955 3.097060 1.096470 7 H 2.183843 3.097060 2.541026 2.540955 1.096470 8 H 2.183843 2.540955 3.097060 2.541026 1.096470 6 7 8 6 H 0.000000 7 H 1.770634 0.000000 8 H 1.770634 1.770634 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 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 0.000000 0.766658 2 1 0 0.511094 0.885342 1.163141 3 1 0 0.511182 -0.885292 1.163141 4 1 0 -1.022276 -0.000050 1.163141 5 6 0 0.000000 0.000000 -0.766658 6 1 0 1.022276 -0.000050 -1.163141 7 1 0 -0.511182 -0.885292 -1.163141 8 1 0 -0.511094 0.885342 -1.163141 --------------------------------------------------------------------- Rotational constants (GHZ): 79.9731769 19.8601299 19.8601299 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0772193991 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (?A) (?A) (A1) (?B) (?B) Virtual (A1) (A2) (?A) (?A) (?B) (?B) (A2) (A1) (?A) (?A) (?B) (?B) (A2) (?A) (?A) (A1) (?B) (?B) (A2) (A1) (A2) (?A) (?A) (A1) (?B) (?B) (?A) (?A) (?B) (?B) (A2) (A1) (A2) 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. Keep R1 ints in memory in canonical form, NReq=1353115. An orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RB3LYP) = -79.8304091213 A.U. after 8 cycles Convg = 0.3056D-08 -V/T = 2.0109 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 0.000529107 0.000748250 0.001296020 2 1 -0.000242531 0.000222515 -0.000265600 3 1 -0.000240915 -0.000342418 0.000059901 4 1 0.000290629 -0.000152774 -0.000266595 5 6 -0.000529107 -0.000748250 -0.001296020 6 1 -0.000290627 0.000155128 0.000265235 7 1 0.000240310 -0.000223298 0.000266959 8 1 0.000243133 0.000340847 -0.000059899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296020 RMS 0.000504656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001008853 RMS 0.000310576 Search for a local minimum. Step number 3 out of a maximum of 38 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= -1.25D-04 DEPred=-1.05D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 3.16D-02 DXNew= 7.2818D-01 9.4763D-02 Trust test= 1.19D+00 RLast= 3.16D-02 DXMaxT set to 4.33D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05400 0.05400 0.05400 0.05400 Eigenvalues --- 0.11775 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28526 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.404391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.28167625D-06 EMin= 2.36791542D-03 Quartic linear search produced a step of 0.22135. Iteration 1 RMS(Cart)= 0.00181893 RMS(Int)= 0.00000593 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000423 ClnCor: largest displacement from symmetrization is 1.41D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07203 -0.00028 0.00077 -0.00114 -0.00037 2.07166 R2 2.07203 -0.00028 0.00077 -0.00114 -0.00037 2.07166 R3 2.07203 -0.00028 0.00077 -0.00114 -0.00037 2.07166 R4 2.89755 -0.00101 -0.00528 0.00009 -0.00519 2.89236 R5 2.07203 -0.00028 0.00077 -0.00114 -0.00037 2.07166 R6 2.07203 -0.00028 0.00077 -0.00114 -0.00037 2.07166 R7 2.07203 -0.00028 0.00077 -0.00114 -0.00037 2.07166 A1 1.87955 -0.00033 -0.00120 -0.00174 -0.00295 1.87660 A2 1.87955 -0.00033 -0.00120 -0.00174 -0.00295 1.87660 A3 1.94078 0.00031 0.00114 0.00164 0.00277 1.94355 A4 1.87955 -0.00033 -0.00120 -0.00174 -0.00295 1.87660 A5 1.94078 0.00031 0.00114 0.00164 0.00277 1.94355 A6 1.94078 0.00031 0.00114 0.00164 0.00277 1.94355 A7 1.94078 0.00031 0.00114 0.00164 0.00277 1.94355 A8 1.94078 0.00031 0.00114 0.00164 0.00277 1.94355 A9 1.94078 0.00031 0.00114 0.00164 0.00277 1.94355 A10 1.87955 -0.00033 -0.00120 -0.00174 -0.00295 1.87660 A11 1.87955 -0.00033 -0.00120 -0.00174 -0.00295 1.87660 A12 1.87955 -0.00033 -0.00120 -0.00174 -0.00295 1.87660 D1 1.04730 0.00000 0.00033 0.00032 0.00064 1.04794 D2 -3.14149 0.00000 0.00033 0.00032 0.00064 -3.14085 D3 -1.04710 0.00000 0.00033 0.00032 0.00064 -1.04646 D4 -1.04710 0.00000 0.00033 0.00032 0.00064 -1.04646 D5 1.04730 0.00000 0.00033 0.00032 0.00064 1.04794 D6 -3.14149 0.00000 0.00033 0.00032 0.00064 -3.14085 D7 -3.14149 0.00000 0.00033 0.00032 0.00064 -3.14085 D8 -1.04710 0.00000 0.00033 0.00032 0.00064 -1.04646 D9 1.04730 0.00000 0.00033 0.00032 0.00064 1.04794 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.003215 0.001800 NO RMS Displacement 0.001819 0.001200 NO Predicted change in Energy=-8.362976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347943 -0.570593 0.003850 2 1 0 -1.000855 -1.610022 -0.026715 3 1 0 -0.998603 -0.078933 -0.911600 4 1 0 -2.443622 -0.587436 -0.028082 5 6 0 -0.837744 0.150918 1.253555 6 1 0 0.257936 0.168415 1.285110 7 1 0 -1.185449 1.190129 1.284498 8 1 0 -1.186467 -0.341178 2.169006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096274 0.000000 3 H 1.096274 1.768406 0.000000 4 H 1.096274 1.768406 1.768406 0.000000 5 C 1.530570 2.183256 2.183256 2.183256 0.000000 6 H 2.183256 2.543281 2.542756 3.097451 1.096274 7 H 2.183256 3.097451 2.543281 2.542756 1.096274 8 H 2.183256 2.542756 3.097451 2.543281 1.096274 6 7 8 6 H 0.000000 7 H 1.768406 0.000000 8 H 1.768406 1.768406 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 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 0.000000 0.765285 2 1 0 0.510168 0.884392 1.164530 3 1 0 0.510822 -0.884014 1.164530 4 1 0 -1.020989 -0.000378 1.164530 5 6 0 0.000000 0.000000 -0.765285 6 1 0 1.020989 -0.000378 -1.164530 7 1 0 -0.510822 -0.884014 -1.164530 8 1 0 -0.510168 0.884392 -1.164530 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1748752 19.8905041 19.8905041 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1061648048 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) 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. Keep R1 ints in memory in canonical form, NReq=1353115. SCF Done: E(RB3LYP) = -79.8304174256 A.U. after 6 cycles Convg = 0.2641D-08 -V/T = 2.0108 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 -0.000026707 -0.000037769 -0.000065418 2 1 -0.000013969 0.000069586 0.000015217 3 1 -0.000015722 -0.000020375 0.000067871 4 1 0.000070262 0.000008165 0.000016290 5 6 0.000026707 0.000037769 0.000065418 6 1 -0.000070264 -0.000009922 -0.000015275 7 1 0.000015626 -0.000069002 -0.000016231 8 1 0.000014066 0.000021548 -0.000067872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070264 RMS 0.000043037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000070824 RMS 0.000035285 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.30D-06 DEPred=-8.36D-06 R= 9.93D-01 SS= 1.41D+00 RLast= 1.14D-02 DXNew= 7.2818D-01 3.4190D-02 Trust test= 9.93D-01 RLast= 1.14D-02 DXMaxT set to 4.33D-01 Eigenvalues --- 0.00237 0.05371 0.05371 0.05371 0.05371 Eigenvalues --- 0.12463 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28940 0.37045 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.372301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.02698251D-08. DIIS coeffs: 0.98959 0.01041 Iteration 1 RMS(Cart)= 0.00019134 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.33D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07166 -0.00007 0.00000 -0.00020 -0.00020 2.07146 R2 2.07166 -0.00007 0.00000 -0.00020 -0.00020 2.07146 R3 2.07166 -0.00007 0.00000 -0.00020 -0.00020 2.07146 R4 2.89236 -0.00004 0.00005 -0.00010 -0.00004 2.89232 R5 2.07166 -0.00007 0.00000 -0.00020 -0.00020 2.07146 R6 2.07166 -0.00007 0.00000 -0.00020 -0.00020 2.07146 R7 2.07166 -0.00007 0.00000 -0.00020 -0.00020 2.07146 A1 1.87660 0.00002 0.00003 0.00009 0.00012 1.87671 A2 1.87660 0.00002 0.00003 0.00009 0.00012 1.87671 A3 1.94355 -0.00002 -0.00003 -0.00008 -0.00011 1.94344 A4 1.87660 0.00002 0.00003 0.00009 0.00012 1.87671 A5 1.94355 -0.00002 -0.00003 -0.00008 -0.00011 1.94344 A6 1.94355 -0.00002 -0.00003 -0.00008 -0.00011 1.94344 A7 1.94355 -0.00002 -0.00003 -0.00008 -0.00011 1.94344 A8 1.94355 -0.00002 -0.00003 -0.00008 -0.00011 1.94344 A9 1.94355 -0.00002 -0.00003 -0.00008 -0.00011 1.94344 A10 1.87660 0.00002 0.00003 0.00009 0.00012 1.87671 A11 1.87660 0.00002 0.00003 0.00009 0.00012 1.87671 A12 1.87660 0.00002 0.00003 0.00009 0.00012 1.87671 D1 1.04794 0.00000 -0.00001 -0.00026 -0.00027 1.04767 D2 -3.14085 0.00000 -0.00001 -0.00026 -0.00027 -3.14112 D3 -1.04646 0.00000 -0.00001 -0.00026 -0.00027 -1.04672 D4 -1.04646 0.00000 -0.00001 -0.00026 -0.00027 -1.04672 D5 1.04794 0.00000 -0.00001 -0.00026 -0.00027 1.04767 D6 -3.14085 0.00000 -0.00001 -0.00026 -0.00027 -3.14112 D7 -3.14085 0.00000 -0.00001 -0.00026 -0.00027 -3.14112 D8 -1.04646 0.00000 -0.00001 -0.00026 -0.00027 -1.04672 D9 1.04794 0.00000 -0.00001 -0.00026 -0.00027 1.04767 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-5.431324D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0963 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0963 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0963 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.5306 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0963 -DE/DX = -0.0001 ! ! R6 R(5,7) 1.0963 -DE/DX = -0.0001 ! ! R7 R(5,8) 1.0963 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 107.521 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.521 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.3574 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.521 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.3574 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.3574 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.3574 -DE/DX = 0.0 ! ! A8 A(1,5,7) 111.3574 -DE/DX = 0.0 ! ! A9 A(1,5,8) 111.3574 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.521 -DE/DX = 0.0 ! ! A11 A(6,5,8) 107.521 -DE/DX = 0.0 ! ! A12 A(7,5,8) 107.521 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.0424 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -179.9576 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -59.9576 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -59.9576 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 60.0424 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -179.9576 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.9576 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -59.9576 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 60.0424 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347943 -0.570593 0.003850 2 1 0 -1.000855 -1.610022 -0.026715 3 1 0 -0.998603 -0.078933 -0.911600 4 1 0 -2.443622 -0.587436 -0.028082 5 6 0 -0.837744 0.150918 1.253555 6 1 0 0.257936 0.168415 1.285110 7 1 0 -1.185449 1.190129 1.284498 8 1 0 -1.186467 -0.341178 2.169006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096274 0.000000 3 H 1.096274 1.768406 0.000000 4 H 1.096274 1.768406 1.768406 0.000000 5 C 1.530570 2.183256 2.183256 2.183256 0.000000 6 H 2.183256 2.543281 2.542756 3.097451 1.096274 7 H 2.183256 3.097451 2.543281 2.542756 1.096274 8 H 2.183256 2.542756 3.097451 2.543281 1.096274 6 7 8 6 H 0.000000 7 H 1.768406 0.000000 8 H 1.768406 1.768406 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 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 0.000000 0.765285 2 1 0 0.510168 0.884392 1.164530 3 1 0 0.510822 -0.884014 1.164530 4 1 0 -1.020989 -0.000378 1.164530 5 6 0 0.000000 0.000000 -0.765285 6 1 0 1.020989 -0.000378 -1.164530 7 1 0 -0.510822 -0.884014 -1.164530 8 1 0 -0.510168 0.884392 -1.164530 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1748752 19.8905041 19.8905041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17241 -10.17220 -0.74738 -0.61195 -0.43005 Alpha occ. eigenvalues -- -0.43005 -0.36287 -0.34005 -0.34005 Alpha virt. eigenvalues -- 0.10477 0.15599 0.16364 0.16364 0.19021 Alpha virt. eigenvalues -- 0.19021 0.24254 0.51316 0.54375 0.54375 Alpha virt. eigenvalues -- 0.63687 0.63687 0.66848 0.88292 0.88292 Alpha virt. eigenvalues -- 0.90645 0.91954 0.91954 0.97916 1.06590 Alpha virt. eigenvalues -- 1.43932 1.52627 1.52627 1.93228 1.98077 Alpha virt. eigenvalues -- 1.98077 2.27041 2.27041 2.33311 2.33311 Alpha virt. eigenvalues -- 2.58716 4.14484 4.36587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012065 0.382746 0.382746 0.382746 0.376125 -0.034548 2 H 0.382746 0.574892 -0.032370 -0.032370 -0.034548 -0.003618 3 H 0.382746 -0.032370 0.574892 -0.032370 -0.034548 -0.003632 4 H 0.382746 -0.032370 -0.032370 0.574892 -0.034548 0.004638 5 C 0.376125 -0.034548 -0.034548 -0.034548 5.012065 0.382746 6 H -0.034548 -0.003618 -0.003632 0.004638 0.382746 0.574892 7 H -0.034548 0.004638 -0.003618 -0.003632 0.382746 -0.032370 8 H -0.034548 -0.003632 0.004638 -0.003618 0.382746 -0.032370 7 8 1 C -0.034548 -0.034548 2 H 0.004638 -0.003632 3 H -0.003618 0.004638 4 H -0.003632 -0.003618 5 C 0.382746 0.382746 6 H -0.032370 -0.032370 7 H 0.574892 -0.032370 8 H -0.032370 0.574892 Mulliken atomic charges: 1 1 C -0.432785 2 H 0.144262 3 H 0.144262 4 H 0.144262 5 C -0.432785 6 H 0.144262 7 H 0.144262 8 H 0.144262 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 5 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 109.6932 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= -14.7150 YY= -14.7150 ZZ= -15.2301 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1717 YY= 0.1717 ZZ= -0.3434 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0011 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.6654 YYYY= -28.6654 ZZZZ= -92.7366 XXXY= 0.0000 XXXZ= -1.1987 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.5551 XXZZ= -19.1616 YYZZ= -19.1616 XXYZ= 0.0000 YYXZ= 1.1987 ZZXY= 0.0000 N-N= 4.210616480477D+01 E-N=-2.680175761127D+02 KE= 7.897406460388D+01 Symmetry A KE= 4.073142613719D+01 Symmetry B KE= 3.824263846669D+01 1|1|UNPC-CH-LAPTOP-23|FOpt|RB3LYP|6-31G(d)|C2H6|LO07|08-Dec-2009|0||# opt b3lyp/6-31g(d) geom=connectivity||ethane opt 1||0,1|C,-1.347942819 9,-0.5705929179,0.0038496532|H,-1.0008552231,-1.6100216632,-0.02671523 15|H,-0.9986032558,-0.0789333225,-0.9116004218|H,-2.4436219546,-0.5874 363771,-0.028082464|C,-0.8377440068,0.1509180623,1.253555279|H,0.25793 58264,0.1684154531,1.2851095671|H,-1.185448599,1.1901294074,1.28449757 02|H,-1.1864672739,-0.3411780644,2.1690057766||Version=IA32W-G09RevA.0 2|State=1-A1|HF=-79.8304174|RMSD=2.641e-009|RMSF=4.304e-005|Dipole=0., 0.,0.|Quadrupole=0.0850916,0.0425481,-0.1276398,-0.0601704,-0.1042192, -0.1473843|PG=D03 [C3(C1.C1),X(H6)]||@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:23:37 2009.