Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5836. 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 15-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\ethane\ethane_opt_631G _snh.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=c onver=9 ---------------------------------------------------------------------- 1/14=-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; 1/14=-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; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.7501 0. 0. C 0.7501 0. 0. H -1.1452 0.0772 1.042 H -1.1455 0.8638 -0.5878 H -1.1455 -0.941 -0.4541 H 1.1456 -0.0773 -1.0419 H 1.1452 0.9411 0.4542 H 1.1452 -0.8638 0.588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5002 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.1171 estimate D2E/DX2 ! ! R4 R(1,5) 1.1172 estimate D2E/DX2 ! ! R5 R(2,6) 1.1171 estimate D2E/DX2 ! ! R6 R(2,7) 1.1172 estimate D2E/DX2 ! ! R7 R(2,8) 1.1171 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.7135 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7285 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.7282 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.1909 estimate D2E/DX2 ! ! A5 A(3,1,5) 108.1915 estimate D2E/DX2 ! ! A6 A(4,1,5) 108.1892 estimate D2E/DX2 ! ! A7 A(1,2,6) 110.7344 estimate D2E/DX2 ! ! A8 A(1,2,7) 110.7114 estimate D2E/DX2 ! ! A9 A(1,2,8) 110.712 estimate D2E/DX2 ! ! A10 A(6,2,7) 108.1961 estimate D2E/DX2 ! ! A11 A(6,2,8) 108.1912 estimate D2E/DX2 ! ! A12 A(7,2,8) 108.1973 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 179.9941 estimate D2E/DX2 ! ! D2 D(3,1,2,7) -59.9996 estimate D2E/DX2 ! ! D3 D(3,1,2,8) 59.9936 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -60.0085 estimate D2E/DX2 ! ! D5 D(4,1,2,7) 59.9978 estimate D2E/DX2 ! ! D6 D(4,1,2,8) 179.9909 estimate D2E/DX2 ! ! D7 D(5,1,2,6) 59.9963 estimate D2E/DX2 ! ! D8 D(5,1,2,7) -179.9974 estimate D2E/DX2 ! ! D9 D(5,1,2,8) -60.0043 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 -0.750100 0.000000 0.000000 2 6 0 0.750100 0.000000 0.000000 3 1 0 -1.145200 0.077200 1.042000 4 1 0 -1.145500 0.863800 -0.587800 5 1 0 -1.145500 -0.941000 -0.454100 6 1 0 1.145600 -0.077300 -1.041900 7 1 0 1.145200 0.941100 0.454200 8 1 0 1.145200 -0.863800 0.588000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500200 0.000000 3 H 1.117062 2.164229 0.000000 4 H 1.117139 2.164477 1.809693 0.000000 5 H 1.117152 2.164483 1.809709 1.809745 0.000000 6 H 2.164534 1.117117 3.100689 2.518137 2.518060 7 H 2.164285 1.117171 2.517492 2.517746 3.100744 8 H 2.164268 1.117139 2.517445 3.100712 2.517784 6 7 8 6 H 0.000000 7 H 1.809822 0.000000 8 H 1.809739 1.809853 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750089 -0.000004 -0.000013 2 6 0 0.750111 -0.000007 -0.000030 3 1 0 -1.145177 0.323755 0.993421 4 1 0 -1.145496 0.698469 -0.777052 5 1 0 -1.145493 -1.022210 -0.216300 6 1 0 1.145600 -0.323839 -0.993344 7 1 0 1.145215 1.022320 0.216330 8 1 0 1.145218 -0.698432 0.777203 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5526180 20.4300302 20.4297396 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0807572249 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 7.74D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -79.8363269920 A.U. after 10 cycles NFock= 10 Conv=0.75D-09 -V/T= 2.0122 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17781 -10.17755 -0.75073 -0.60130 -0.43059 Alpha occ. eigenvalues -- -0.43058 -0.36447 -0.33384 -0.33383 Alpha virt. eigenvalues -- 0.09887 0.15436 0.15473 0.15474 0.18449 Alpha virt. eigenvalues -- 0.18450 0.24900 0.49853 0.55186 0.55188 Alpha virt. eigenvalues -- 0.61662 0.61663 0.67901 0.84930 0.84932 Alpha virt. eigenvalues -- 0.85720 0.89012 0.89013 0.93344 1.06084 Alpha virt. eigenvalues -- 1.32696 1.32699 1.44217 1.69788 1.69790 Alpha virt. eigenvalues -- 1.89330 2.03022 2.03027 2.04102 2.04111 Alpha virt. eigenvalues -- 2.04594 2.04652 2.26743 2.26743 2.33460 Alpha virt. eigenvalues -- 2.47316 2.47320 2.65355 2.72494 2.76015 Alpha virt. eigenvalues -- 2.76020 2.87401 2.87405 3.09012 3.19200 Alpha virt. eigenvalues -- 3.34769 3.34777 3.48842 3.48849 4.32227 Alpha virt. eigenvalues -- 4.58208 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.879085 0.373346 0.388089 0.388074 0.388072 -0.037406 2 C 0.373346 4.879066 -0.037427 -0.037413 -0.037412 0.388080 3 H 0.388089 -0.037427 0.614276 -0.031294 -0.031292 0.005242 4 H 0.388074 -0.037413 -0.031294 0.614290 -0.031293 -0.004531 5 H 0.388072 -0.037412 -0.031292 -0.031293 0.614294 -0.004532 6 H -0.037406 0.388080 0.005242 -0.004531 -0.004532 0.614259 7 H -0.037430 0.388074 -0.004537 -0.004535 0.005242 -0.031287 8 H -0.037429 0.388077 -0.004539 0.005242 -0.004534 -0.031295 7 8 1 C -0.037430 -0.037429 2 C 0.388074 0.388077 3 H -0.004537 -0.004539 4 H -0.004535 0.005242 5 H 0.005242 -0.004534 6 H -0.031287 -0.031295 7 H 0.614294 -0.031281 8 H -0.031281 0.614292 Mulliken charges: 1 1 C -0.304402 2 C -0.304391 3 H 0.101481 4 H 0.101459 5 H 0.101455 6 H 0.101472 7 H 0.101460 8 H 0.101466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000006 2 C 0.000006 Electronic spatial extent (au): = 109.0961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5291 YY= -14.7542 ZZ= -14.7543 XY= -0.0001 XZ= -0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5166 YY= 0.2584 ZZ= 0.2582 XY= -0.0001 XZ= -0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 0.0003 ZZZ= 0.0005 XYY= 0.0000 XXY= -0.0004 XXZ= -0.0009 XZZ= 0.0001 YZZ= -0.0002 YYZ= 0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.7134 YYYY= -29.8243 ZZZZ= -29.8225 XXXY= -0.0006 XXXZ= -0.0010 YYYX= 1.0415 YYYZ= 0.0002 ZZZX= -0.7529 ZZZY= 0.0001 XXYY= -19.1701 XXZZ= -19.1698 YYZZ= -9.9411 XXYZ= 0.0002 YYXZ= 0.7524 ZZXY= -1.0419 N-N= 4.208075722494D+01 E-N=-2.679071545889D+02 KE= 7.887635505584D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.024329855 -0.000007975 -0.000044637 2 6 0.024316427 0.000010334 0.000029005 3 1 0.001992441 -0.000992746 -0.013391312 4 1 0.002026155 -0.011130061 0.007573628 5 1 0.002028396 0.012130105 0.005854420 6 1 -0.002027283 0.001001033 0.013415990 7 1 -0.002005038 -0.012149838 -0.005861715 8 1 -0.002001244 0.011139149 -0.007575379 ------------------------------------------------------------------- Cartesian Forces: Max 0.024329855 RMS 0.009778716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018282863 RMS 0.007324712 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. ITU= 0 Eigenvalues --- 0.00763 0.05838 0.05838 0.05840 0.05841 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31854 0.31856 0.31856 Eigenvalues --- 0.31858 0.31864 0.32356 RFO step: Lambda=-4.94291247D-03 EMin= 7.63301822D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03342236 RMS(Int)= 0.00038326 Iteration 2 RMS(Cart)= 0.00045988 RMS(Int)= 0.00009661 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83497 0.01828 0.00000 0.05565 0.05565 2.89062 R2 2.11094 -0.01326 0.00000 -0.04099 -0.04099 2.06995 R3 2.11109 -0.01331 0.00000 -0.04114 -0.04114 2.06995 R4 2.11111 -0.01332 0.00000 -0.04116 -0.04116 2.06995 R5 2.11105 -0.01330 0.00000 -0.04111 -0.04111 2.06994 R6 2.11115 -0.01333 0.00000 -0.04120 -0.04120 2.06995 R7 2.11109 -0.01331 0.00000 -0.04114 -0.04114 2.06995 A1 1.93232 0.00292 0.00000 0.01771 0.01756 1.94988 A2 1.93258 0.00289 0.00000 0.01753 0.01737 1.94995 A3 1.93257 0.00289 0.00000 0.01752 0.01737 1.94994 A4 1.88829 -0.00303 0.00000 -0.01838 -0.01852 1.86976 A5 1.88830 -0.00304 0.00000 -0.01839 -0.01853 1.86976 A6 1.88826 -0.00303 0.00000 -0.01837 -0.01851 1.86974 A7 1.93268 0.00288 0.00000 0.01744 0.01729 1.94997 A8 1.93228 0.00293 0.00000 0.01776 0.01760 1.94988 A9 1.93229 0.00293 0.00000 0.01775 0.01760 1.94989 A10 1.88838 -0.00304 0.00000 -0.01846 -0.01860 1.86978 A11 1.88829 -0.00303 0.00000 -0.01839 -0.01853 1.86976 A12 1.88840 -0.00305 0.00000 -0.01849 -0.01863 1.86977 D1 3.14149 0.00000 0.00000 0.00004 0.00004 3.14153 D2 -1.04719 0.00000 0.00000 -0.00004 -0.00004 -1.04723 D3 1.04709 0.00000 0.00000 0.00004 0.00004 1.04712 D4 -1.04735 0.00000 0.00000 0.00008 0.00008 -1.04727 D5 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D6 3.14143 0.00000 0.00000 0.00008 0.00008 3.14151 D7 1.04713 0.00000 0.00000 0.00001 0.00001 1.04714 D8 -3.14155 -0.00001 0.00000 -0.00007 -0.00007 3.14157 D9 -1.04727 0.00000 0.00000 0.00001 0.00001 -1.04726 Item Value Threshold Converged? Maximum Force 0.018283 0.000450 NO RMS Force 0.007325 0.000300 NO Maximum Displacement 0.051377 0.001800 NO RMS Displacement 0.033132 0.001200 NO Predicted change in Energy=-2.513797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764846 0.000000 0.000018 2 6 0 0.764805 0.000000 0.000054 3 1 0 -1.170229 0.075192 1.014830 4 1 0 -1.170266 0.841246 -0.572499 5 1 0 -1.170265 -0.916437 -0.442266 6 1 0 1.170278 -0.075251 -1.014713 7 1 0 1.170159 0.916469 0.442325 8 1 0 1.170163 -0.841220 0.572651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529651 0.000000 3 H 1.095369 2.186271 0.000000 4 H 1.095370 2.186324 1.762513 0.000000 5 H 1.095371 2.186321 1.762514 1.762501 0.000000 6 H 2.186332 1.095364 3.101556 2.552189 2.552142 7 H 2.186274 1.095368 2.552044 2.552081 3.101553 8 H 2.186280 1.095369 2.552012 3.101559 2.552120 6 7 8 6 H 0.000000 7 H 1.762517 0.000000 8 H 1.762507 1.762514 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764823 -0.000004 -0.000001 2 6 0 0.764828 -0.000007 -0.000005 3 1 0 -1.170180 0.945266 0.376805 4 1 0 -1.170260 -0.146305 -1.007003 5 1 0 -1.170253 -0.798935 0.630215 6 1 0 1.170275 -0.945262 -0.376736 7 1 0 1.170192 0.798927 -0.630255 8 1 0 1.170201 0.146378 1.007010 --------------------------------------------------------------------- Rotational constants (GHZ): 80.7120330 19.8572445 19.8572186 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1167389263 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 8.25D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\ethane\ethane_opt_631G_snh.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.905511 0.424323 -0.000003 0.000002 Ang= 50.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=2589507. 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) = -79.8387103822 A.U. after 9 cycles NFock= 9 Conv=0.94D-09 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001462912 -0.000001405 -0.000001449 2 6 0.001457252 -0.000000109 0.000005683 3 1 0.000816411 0.000018117 0.000240942 4 1 0.000821524 0.000201308 -0.000135904 5 1 0.000820896 -0.000219034 -0.000104260 6 1 -0.000819950 -0.000017145 -0.000245596 7 1 -0.000815849 0.000218247 0.000104592 8 1 -0.000817371 -0.000199979 0.000135991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462912 RMS 0.000599963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000995918 RMS 0.000586014 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.38D-03 DEPred=-2.51D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D-01 3.9277D-01 Trust test= 9.48D-01 RLast= 1.31D-01 DXMaxT set to 3.93D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.05661 0.05661 0.05661 0.05661 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17035 0.31135 0.31853 0.31855 0.31856 Eigenvalues --- 0.31857 0.31862 0.33041 RFO step: Lambda=-4.26678368D-05 EMin= 7.63301820D-03 Quartic linear search produced a step of -0.04147. Iteration 1 RMS(Cart)= 0.00500574 RMS(Int)= 0.00001235 Iteration 2 RMS(Cart)= 0.00001349 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89062 -0.00100 -0.00231 -0.00005 -0.00236 2.88827 R2 2.06995 -0.00008 0.00170 -0.00237 -0.00067 2.06928 R3 2.06995 -0.00008 0.00171 -0.00238 -0.00068 2.06927 R4 2.06995 -0.00008 0.00171 -0.00238 -0.00068 2.06927 R5 2.06994 -0.00007 0.00170 -0.00237 -0.00066 2.06927 R6 2.06995 -0.00008 0.00171 -0.00238 -0.00067 2.06927 R7 2.06995 -0.00008 0.00171 -0.00238 -0.00067 2.06927 A1 1.94988 -0.00081 -0.00073 -0.00390 -0.00464 1.94524 A2 1.94995 -0.00082 -0.00072 -0.00397 -0.00469 1.94526 A3 1.94994 -0.00082 -0.00072 -0.00396 -0.00469 1.94526 A4 1.86976 0.00088 0.00077 0.00425 0.00502 1.87478 A5 1.86976 0.00088 0.00077 0.00425 0.00502 1.87478 A6 1.86974 0.00088 0.00077 0.00427 0.00503 1.87478 A7 1.94997 -0.00082 -0.00072 -0.00399 -0.00471 1.94526 A8 1.94988 -0.00081 -0.00073 -0.00390 -0.00464 1.94525 A9 1.94989 -0.00081 -0.00073 -0.00391 -0.00465 1.94524 A10 1.86978 0.00088 0.00077 0.00424 0.00500 1.87478 A11 1.86976 0.00088 0.00077 0.00425 0.00502 1.87478 A12 1.86977 0.00088 0.00077 0.00425 0.00501 1.87478 D1 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D2 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D3 1.04712 0.00000 0.00000 0.00004 0.00003 1.04716 D4 -1.04727 0.00000 0.00000 0.00003 0.00002 -1.04724 D5 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D6 3.14151 0.00000 0.00000 0.00004 0.00004 3.14155 D7 1.04714 0.00000 0.00000 0.00001 0.00001 1.04716 D8 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D9 -1.04726 0.00000 0.00000 0.00003 0.00003 -1.04724 Item Value Threshold Converged? Maximum Force 0.000996 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.010480 0.001800 NO RMS Displacement 0.005015 0.001200 NO Predicted change in Energy=-2.608308D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764226 -0.000001 0.000026 2 6 0 0.764178 0.000001 0.000067 3 1 0 -1.164760 0.075313 1.016370 4 1 0 -1.164734 0.842526 -0.573379 5 1 0 -1.164738 -0.917841 -0.442933 6 1 0 1.164733 -0.075353 -1.016264 7 1 0 1.164676 0.917860 0.442999 8 1 0 1.164672 -0.842505 0.573513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528404 0.000000 3 H 1.095014 2.181592 0.000000 4 H 1.095012 2.181603 1.765196 0.000000 5 H 1.095013 2.181606 1.765197 1.765194 0.000000 6 H 2.181606 1.095012 3.095293 2.542649 2.542623 7 H 2.181595 1.095012 2.542619 2.542607 3.095294 8 H 2.181593 1.095013 2.542590 3.095290 2.542635 6 7 8 6 H 0.000000 7 H 1.765197 0.000000 8 H 1.765195 1.765196 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764202 -0.000001 0.000000 2 6 0 0.764203 -0.000001 -0.000001 3 1 0 -1.164708 0.954709 0.356619 4 1 0 -1.164724 -0.168509 -1.005107 5 1 0 -1.164728 -0.786191 0.648488 6 1 0 1.164729 -0.954717 -0.356579 7 1 0 1.164714 0.786172 -0.648518 8 1 0 1.164711 0.168553 1.005104 --------------------------------------------------------------------- Rotational constants (GHZ): 80.4667052 19.9285694 19.9285626 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1542615554 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 8.17D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\ethane\ethane_opt_631G_snh.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.010910 0.000001 0.000001 Ang= 1.25 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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. DSYEVD-2 returned Info= 91 IAlg= 4 N= 60 NDim= 60 NE2= 4445430 trying DSYEV. SCF Done: E(RB3LYP) = -79.8387395109 A.U. after 7 cycles NFock= 7 Conv=0.24D-09 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000912779 0.000000093 0.000000647 2 6 0.000911522 -0.000000488 0.000000758 3 1 0.000099381 0.000009384 0.000121994 4 1 0.000100716 0.000102053 -0.000069582 5 1 0.000100791 -0.000111368 -0.000053214 6 1 -0.000100105 -0.000009061 -0.000123342 7 1 -0.000099678 0.000111094 0.000053464 8 1 -0.000099849 -0.000101707 0.000069275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912779 RMS 0.000275019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611890 RMS 0.000151157 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.91D-05 DEPred=-2.61D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 6.6055D-01 5.1092D-02 Trust test= 1.12D+00 RLast= 1.70D-02 DXMaxT set to 3.93D-01 ITU= 1 1 0 Eigenvalues --- 0.00763 0.05708 0.05708 0.05709 0.05709 Eigenvalues --- 0.13179 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31363 0.31853 0.31855 0.31856 Eigenvalues --- 0.31857 0.31862 0.37232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.41638047D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13761 -0.13761 Iteration 1 RMS(Cart)= 0.00072472 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88827 0.00061 -0.00032 0.00249 0.00216 2.89043 R2 2.06928 0.00008 -0.00009 0.00025 0.00016 2.06944 R3 2.06927 0.00008 -0.00009 0.00026 0.00016 2.06944 R4 2.06927 0.00008 -0.00009 0.00026 0.00016 2.06944 R5 2.06927 0.00008 -0.00009 0.00026 0.00017 2.06944 R6 2.06927 0.00008 -0.00009 0.00026 0.00016 2.06944 R7 2.06927 0.00008 -0.00009 0.00026 0.00016 2.06944 A1 1.94524 -0.00013 -0.00064 -0.00047 -0.00111 1.94413 A2 1.94526 -0.00013 -0.00065 -0.00049 -0.00113 1.94412 A3 1.94526 -0.00013 -0.00064 -0.00049 -0.00114 1.94412 A4 1.87478 0.00014 0.00069 0.00052 0.00120 1.87598 A5 1.87478 0.00014 0.00069 0.00052 0.00120 1.87598 A6 1.87478 0.00014 0.00069 0.00052 0.00121 1.87599 A7 1.94526 -0.00013 -0.00065 -0.00049 -0.00114 1.94413 A8 1.94525 -0.00013 -0.00064 -0.00048 -0.00112 1.94413 A9 1.94524 -0.00013 -0.00064 -0.00048 -0.00112 1.94412 A10 1.87478 0.00014 0.00069 0.00051 0.00120 1.87598 A11 1.87478 0.00014 0.00069 0.00051 0.00120 1.87598 A12 1.87478 0.00014 0.00069 0.00052 0.00120 1.87599 D1 3.14155 0.00000 0.00000 0.00001 0.00002 3.14157 D2 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04722 D3 1.04716 0.00000 0.00000 0.00001 0.00002 1.04718 D4 -1.04724 0.00000 0.00000 0.00001 0.00002 -1.04722 D5 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D6 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D7 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D8 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D9 -1.04724 0.00000 0.00000 0.00001 0.00002 -1.04722 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.001084 0.001800 YES RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-1.665981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764800 -0.000001 0.000030 2 6 0 0.764750 0.000001 0.000070 3 1 0 -1.164230 0.075360 1.016897 4 1 0 -1.164183 0.842962 -0.573684 5 1 0 -1.164187 -0.918324 -0.443156 6 1 0 1.164178 -0.075384 -1.016795 7 1 0 1.164138 0.918335 0.443234 8 1 0 1.164134 -0.842948 0.573804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529549 0.000000 3 H 1.095099 2.181874 0.000000 4 H 1.095099 2.181870 1.766114 0.000000 5 H 1.095099 2.181872 1.766115 1.766116 0.000000 6 H 2.181874 1.095099 3.095176 2.541845 2.541829 7 H 2.181873 1.095099 2.541848 2.541826 3.095174 8 H 2.181871 1.095099 2.541829 3.095170 2.541843 6 7 8 6 H 0.000000 7 H 1.766115 0.000000 8 H 1.766115 1.766116 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764775 0.000000 0.000000 2 6 0 0.764775 0.000000 0.000000 3 1 0 -1.164178 0.239656 0.991102 4 1 0 -1.164172 0.738495 -0.703100 5 1 0 -1.164175 -0.978148 -0.288005 6 1 0 1.164177 -0.239680 -0.991097 7 1 0 1.164176 0.978155 0.287981 8 1 0 1.164172 -0.738477 0.703118 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3829520 19.9155171 19.9155126 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1419345415 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 8.18D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\ethane\ethane_opt_631G_snh.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.883258 -0.468888 0.000000 0.000000 Ang= -55.92 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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. SCF Done: E(RB3LYP) = -79.8387416694 A.U. after 6 cycles NFock= 6 Conv=0.76D-09 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000229343 0.000000184 -0.000000312 2 6 0.000229471 -0.000000123 0.000000314 3 1 0.000010842 -0.000000118 -0.000008373 4 1 0.000010160 -0.000006947 0.000004410 5 1 0.000010021 0.000007392 0.000003783 6 1 -0.000010802 0.000000274 0.000008452 7 1 -0.000010120 -0.000007487 -0.000003664 8 1 -0.000010228 0.000006825 -0.000004609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229471 RMS 0.000066557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198321 RMS 0.000038104 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.16D-06 DEPred=-1.67D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-03 DXNew= 6.6055D-01 1.3797D-02 Trust test= 1.30D+00 RLast= 4.60D-03 DXMaxT set to 3.93D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00763 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.12208 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31701 0.31853 0.31855 0.31856 Eigenvalues --- 0.31858 0.31862 0.34433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.98623167D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26145 -0.29770 0.03625 Iteration 1 RMS(Cart)= 0.00011741 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89043 0.00020 0.00065 0.00013 0.00078 2.89121 R2 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 R3 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 R4 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 R5 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 R6 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 R7 2.06944 -0.00001 0.00007 -0.00013 -0.00006 2.06938 A1 1.94413 -0.00001 -0.00012 -0.00002 -0.00014 1.94399 A2 1.94412 -0.00001 -0.00013 -0.00001 -0.00013 1.94399 A3 1.94412 -0.00001 -0.00013 -0.00001 -0.00013 1.94399 A4 1.87598 0.00001 0.00013 0.00001 0.00014 1.87613 A5 1.87598 0.00001 0.00013 0.00001 0.00014 1.87613 A6 1.87599 0.00001 0.00013 0.00001 0.00014 1.87613 A7 1.94413 -0.00001 -0.00013 -0.00001 -0.00014 1.94399 A8 1.94413 -0.00001 -0.00012 -0.00001 -0.00013 1.94399 A9 1.94412 -0.00001 -0.00012 -0.00001 -0.00013 1.94399 A10 1.87598 0.00001 0.00013 0.00001 0.00014 1.87613 A11 1.87598 0.00001 0.00013 0.00001 0.00014 1.87613 A12 1.87599 0.00001 0.00013 0.00001 0.00014 1.87613 D1 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D2 -1.04722 0.00000 0.00000 0.00001 0.00001 -1.04721 D3 1.04718 0.00000 0.00000 0.00001 0.00001 1.04719 D4 -1.04722 0.00000 0.00000 0.00000 0.00001 -1.04722 D5 1.04717 0.00000 0.00000 0.00000 0.00001 1.04718 D6 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D7 1.04717 0.00000 0.00000 0.00001 0.00001 1.04718 D8 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D9 -1.04722 0.00000 0.00000 0.00001 0.00001 -1.04721 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000390 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-8.242320D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 -DE/DX = 0.0002 ! ! 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) 111.3903 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.3899 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.3901 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.4859 -DE/DX = 0.0 ! ! A5 A(3,1,5) 107.486 -DE/DX = 0.0 ! ! A6 A(4,1,5) 107.4861 -DE/DX = 0.0 ! ! A7 A(1,2,6) 111.3902 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.3902 -DE/DX = 0.0 ! ! A9 A(1,2,8) 111.39 -DE/DX = 0.0 ! ! A10 A(6,2,7) 107.486 -DE/DX = 0.0 ! ! A11 A(6,2,8) 107.486 -DE/DX = 0.0 ! ! A12 A(7,2,8) 107.4861 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 179.9986 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -60.0013 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 59.9987 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -60.0015 -DE/DX = 0.0 ! ! D5 D(4,1,2,7) 59.9986 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) 179.9986 -DE/DX = 0.0 ! ! D7 D(5,1,2,6) 59.9985 -DE/DX = 0.0 ! ! D8 D(5,1,2,7) 179.9986 -DE/DX = 0.0 ! ! D9 D(5,1,2,8) -60.0014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764800 -0.000001 0.000030 2 6 0 0.764750 0.000001 0.000070 3 1 0 -1.164230 0.075360 1.016897 4 1 0 -1.164183 0.842962 -0.573684 5 1 0 -1.164187 -0.918324 -0.443156 6 1 0 1.164178 -0.075384 -1.016795 7 1 0 1.164138 0.918335 0.443234 8 1 0 1.164134 -0.842948 0.573804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529549 0.000000 3 H 1.095099 2.181874 0.000000 4 H 1.095099 2.181870 1.766114 0.000000 5 H 1.095099 2.181872 1.766115 1.766116 0.000000 6 H 2.181874 1.095099 3.095176 2.541845 2.541829 7 H 2.181873 1.095099 2.541848 2.541826 3.095174 8 H 2.181871 1.095099 2.541829 3.095170 2.541843 6 7 8 6 H 0.000000 7 H 1.766115 0.000000 8 H 1.766115 1.766116 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764775 0.000000 0.000000 2 6 0 0.764775 0.000000 0.000000 3 1 0 -1.164178 0.239656 0.991102 4 1 0 -1.164172 0.738495 -0.703100 5 1 0 -1.164175 -0.978148 -0.288005 6 1 0 1.164177 -0.239680 -0.991097 7 1 0 1.164176 0.978155 0.287981 8 1 0 1.164172 -0.738477 0.703118 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3829520 19.9155171 19.9155126 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17259 -10.17237 -0.74776 -0.61192 -0.42946 Alpha occ. eigenvalues -- -0.42946 -0.36326 -0.33912 -0.33912 Alpha virt. eigenvalues -- 0.10500 0.15617 0.16389 0.16389 0.19010 Alpha virt. eigenvalues -- 0.19010 0.24224 0.50788 0.53955 0.53955 Alpha virt. eigenvalues -- 0.61918 0.61918 0.66641 0.86636 0.86636 Alpha virt. eigenvalues -- 0.88174 0.89484 0.89484 0.95362 1.06487 Alpha virt. eigenvalues -- 1.32782 1.32782 1.44075 1.67854 1.67854 Alpha virt. eigenvalues -- 1.86152 2.05749 2.05793 2.06523 2.06523 Alpha virt. eigenvalues -- 2.08747 2.08747 2.26641 2.26641 2.33844 Alpha virt. eigenvalues -- 2.47977 2.47977 2.69026 2.77456 2.79948 Alpha virt. eigenvalues -- 2.79948 2.90626 2.90626 3.14656 3.23738 Alpha virt. eigenvalues -- 3.39702 3.39702 3.52139 3.52139 4.32121 Alpha virt. eigenvalues -- 4.57978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871340 0.374035 0.391241 0.391241 0.391241 -0.034833 2 C 0.374035 4.871340 -0.034833 -0.034834 -0.034833 0.391241 3 H 0.391241 -0.034833 0.608155 -0.033120 -0.033120 0.004860 4 H 0.391241 -0.034834 -0.033120 0.608155 -0.033120 -0.004024 5 H 0.391241 -0.034833 -0.033120 -0.033120 0.608154 -0.004024 6 H -0.034833 0.391241 0.004860 -0.004024 -0.004024 0.608155 7 H -0.034833 0.391241 -0.004024 -0.004024 0.004860 -0.033120 8 H -0.034834 0.391241 -0.004024 0.004860 -0.004024 -0.033120 7 8 1 C -0.034833 -0.034834 2 C 0.391241 0.391241 3 H -0.004024 -0.004024 4 H -0.004024 0.004860 5 H 0.004860 -0.004024 6 H -0.033120 -0.033120 7 H 0.608154 -0.033120 8 H -0.033120 0.608155 Mulliken charges: 1 1 C -0.314597 2 C -0.314597 3 H 0.104866 4 H 0.104866 5 H 0.104866 6 H 0.104866 7 H 0.104866 8 H 0.104866 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): = 109.5599 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= -15.1768 YY= -14.7253 ZZ= -14.7253 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3010 YY= 0.1505 ZZ= 0.1505 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= -92.5079 YYYY= -28.8600 ZZZZ= -28.8600 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.7869 YYYZ= 0.0000 ZZZX= -0.9122 ZZZY= 0.0000 XXYY= -19.1942 XXZZ= -19.1942 YYZZ= -9.6200 XXYZ= 0.0000 YYXZ= 0.9122 ZZXY= -0.7869 N-N= 4.214193454149D+01 E-N=-2.681181048001D+02 KE= 7.898760012870D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d,p)|C2H6|SNH12|15-No v-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultra fine scf=conver=9||Title Card Required||0,1|C,-0.7647996878,-0.0000011 926,0.0000298293|C,0.7647495127,0.0000011266,0.0000704142|H,-1.1642296 533,0.0753595601,1.0168969817|H,-1.1641828616,0.842962012,-0.573683654 4|H,-1.1641869419,-0.9183241623,-0.4431563262|H,1.1641784228,-0.075384 3846,-1.0167954401|H,1.1641376853,0.9183348326,0.4432337865|H,1.164133 5239,-0.8429477918,0.573804409||Version=EM64W-G09RevD.01|State=1-A|HF= -79.8387417|RMSD=7.641e-010|RMSF=6.656e-005|Dipole=0.,0.,0.|Quadrupole =-0.2237765,0.1118916,0.1118849,0.0000034,-0.0000153,0.0000017|PG=C01 [X(C2H6)]||@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 15 12:33:40 2014.