Entering Link 1 = C:\G09W\l1.exe PID= 3960. 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. 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 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 07-Dec-2009 ****************************************** %chk=C:\Documents and Settings\sb807\My Documents\2.Computational Lab-Mod2\Part 3 - Mini project\SB807_ETHANE_OPT_6-31Gd_STA_MP2.chk ------------------------------------ # opt mp2/6-31g(d) geom=connectivity ------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 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=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.76547 H 0.51043 0.88446 1.1636 H 0.51075 -0.88428 1.1636 H -1.02118 -0.00018 1.1636 C 0. 0. -0.76547 H 1.02118 -0.00018 -1.1636 H -0.51075 -0.88428 -1.1636 H -0.51043 0.88446 -1.1636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.096 estimate D2E/DX2 ! ! R2 R(1,3) 1.096 estimate D2E/DX2 ! ! R3 R(1,4) 1.096 estimate D2E/DX2 ! ! R4 R(1,5) 1.5309 estimate D2E/DX2 ! ! R5 R(5,6) 1.096 estimate D2E/DX2 ! ! R6 R(5,7) 1.096 estimate D2E/DX2 ! ! R7 R(5,8) 1.096 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.5831 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.5831 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.2991 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.5831 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.2991 estimate D2E/DX2 ! ! A6 A(4,1,5) 111.2991 estimate D2E/DX2 ! ! A7 A(1,5,6) 111.2991 estimate D2E/DX2 ! ! A8 A(1,5,7) 111.2991 estimate D2E/DX2 ! ! A9 A(1,5,8) 111.2991 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.5831 estimate D2E/DX2 ! ! A11 A(6,5,8) 107.5831 estimate D2E/DX2 ! ! A12 A(7,5,8) 107.5831 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 60.0206 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -179.9794 estimate D2E/DX2 ! ! D3 D(2,1,5,8) -59.9794 estimate D2E/DX2 ! ! D4 D(3,1,5,6) -59.9794 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 60.0206 estimate D2E/DX2 ! ! D6 D(3,1,5,8) -179.9794 estimate D2E/DX2 ! ! D7 D(4,1,5,6) -179.9794 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -59.9794 estimate D2E/DX2 ! ! D9 D(4,1,5,8) 60.0206 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.765475 2 1 0 0.510433 0.884463 1.163600 3 1 0 0.510751 -0.884280 1.163600 4 1 0 -1.021184 -0.000183 1.163600 5 6 0 0.000000 0.000000 -0.765475 6 1 0 1.021184 -0.000183 -1.163600 7 1 0 -0.510751 -0.884280 -1.163600 8 1 0 -0.510433 0.884463 -1.163600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096047 0.000000 3 H 1.096047 1.768742 0.000000 4 H 1.096047 1.768742 1.768742 0.000000 5 C 1.530950 2.182692 2.182692 2.182692 0.000000 6 H 2.182692 2.541520 2.541265 3.096308 1.096047 7 H 2.182692 3.096308 2.541520 2.541265 1.096047 8 H 2.182692 2.541265 3.096308 2.541520 1.096047 6 7 8 6 H 0.000000 7 H 1.768742 0.000000 8 H 1.768742 1.768742 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 0.765475 2 1 0 0.510433 0.884463 1.163600 3 1 0 0.510751 -0.884279 1.163600 4 1 0 -1.021184 -0.000183 1.163600 5 6 0 0.000000 0.000000 -0.765475 6 1 0 1.021184 -0.000183 -1.163600 7 1 0 -0.510751 -0.884279 -1.163600 8 1 0 -0.510433 0.884463 -1.163600 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1443679 19.8943606 19.8943606 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 1 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 42.1095669342 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= 205 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= 205 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) (A2) (E) (E) (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=1252191. SCF Done: E(RHF) = -79.2283047346 A.U. after 9 cycles Convg = 0.1605D-08 -V/T = 2.0016 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9632211106D-02 E2= -0.2874865178D-01 alpha-beta T2 = 0.6956322309D-01 E2= -0.2088884454D+00 beta-beta T2 = 0.9632211106D-02 E2= -0.2874865178D-01 ANorm= 0.1043469044D+01 E2 = -0.2663857490D+00 EUMP2 = -0.79494690483632D+02 IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1228690. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.14D-03 Max=3.20D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.85D-03 Max=1.85D-02 LinEq1: Iter= 2 NonCon= 1 RMS=2.30D-04 Max=1.83D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.74D-05 Max=1.83D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.42D-06 Max=1.48D-05 LinEq1: Iter= 5 NonCon= 1 RMS=2.21D-07 Max=1.73D-06 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-08 Max=9.52D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.22D-09 Max=1.34D-08 LinEq1: Iter= 8 NonCon= 0 RMS=9.18D-11 Max=6.54D-10 Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -11.21480 -11.21422 -1.01540 -0.83987 -0.59466 Alpha occ. eigenvalues -- -0.59466 -0.50902 -0.48557 -0.48557 Alpha virt. eigenvalues -- 0.24149 0.30000 0.31430 0.31430 0.33734 Alpha virt. eigenvalues -- 0.33734 0.41146 0.70911 0.74090 0.74090 Alpha virt. eigenvalues -- 0.85190 0.85190 0.93919 1.15169 1.15169 Alpha virt. eigenvalues -- 1.19739 1.19776 1.19776 1.25061 1.27442 Alpha virt. eigenvalues -- 1.68429 1.80392 1.80392 2.24790 2.28860 Alpha virt. eigenvalues -- 2.28860 2.60670 2.60670 2.66864 2.66864 Alpha virt. eigenvalues -- 2.93544 4.57163 4.79248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078846 0.393509 0.393509 0.393509 0.325424 -0.037295 2 H 0.393509 0.546461 -0.029301 -0.029301 -0.037295 -0.002770 3 H 0.393509 -0.029301 0.546461 -0.029301 -0.037295 -0.002775 4 H 0.393509 -0.029301 -0.029301 0.546461 -0.037295 0.003834 5 C 0.325424 -0.037295 -0.037295 -0.037295 5.078846 0.393509 6 H -0.037295 -0.002770 -0.002775 0.003834 0.393509 0.546461 7 H -0.037295 0.003834 -0.002770 -0.002775 0.393509 -0.029301 8 H -0.037295 -0.002775 0.003834 -0.002770 0.393509 -0.029301 7 8 1 C -0.037295 -0.037295 2 H 0.003834 -0.002775 3 H -0.002770 0.003834 4 H -0.002775 -0.002770 5 C 0.393509 0.393509 6 H -0.029301 -0.029301 7 H 0.546461 -0.029301 8 H -0.029301 0.546461 Mulliken atomic charges: 1 1 C -0.472913 2 H 0.157638 3 H 0.157638 4 H 0.157638 5 C -0.472913 6 H 0.157638 7 H 0.157638 8 H 0.157638 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): = 110.3144 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= -14.9733 YY= -14.9733 ZZ= -15.5833 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2033 YY= 0.2033 ZZ= -0.4067 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0005 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.0563 YYYY= -29.0563 ZZZZ= -94.1835 XXXY= 0.0000 XXXZ= -1.2721 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6854 XXZZ= -19.5115 YYZZ= -19.5115 XXYZ= 0.0000 YYXZ= 1.2721 ZZXY= 0.0000 N-N= 4.210956693422D+01 E-N=-2.678729024649D+02 KE= 7.910470975117D+01 Symmetry A KE= 4.077241253017D+01 Symmetry B KE= 3.833229722099D+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 -0.000268183 2 1 -0.000799859 -0.001388797 -0.001070688 3 1 -0.000802804 0.001387097 -0.001070688 4 1 0.001602663 0.000001700 -0.001070688 5 6 0.000000000 0.000000000 0.000268183 6 1 -0.001602663 0.000001700 0.001070688 7 1 0.000802804 0.001387097 0.001070688 8 1 0.000799859 -0.001388797 0.001070688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602663 RMS 0.000966809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003480246 RMS 0.001125155 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 --- 0.00357 0.05462 0.05462 0.05462 0.05462 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.29336 0.34123 0.34123 0.34123 Eigenvalues --- 0.34123 0.34123 0.341231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.16536183D-04 EMin= 3.56543827D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00631151 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 ClnCor: largest displacement from symmetrization is 6.09D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07123 -0.00188 0.00000 -0.00551 -0.00551 2.06572 R2 2.07123 -0.00188 0.00000 -0.00551 -0.00551 2.06572 R3 2.07123 -0.00188 0.00000 -0.00551 -0.00551 2.06572 R4 2.89308 -0.00348 0.00000 -0.01186 -0.01186 2.88122 R5 2.07123 -0.00188 0.00000 -0.00551 -0.00551 2.06572 R6 2.07123 -0.00188 0.00000 -0.00551 -0.00551 2.06572 R7 2.07123 -0.00188 0.00000 -0.00551 -0.00551 2.06572 A1 1.87768 0.00043 0.00000 0.00268 0.00268 1.88036 A2 1.87768 0.00043 0.00000 0.00268 0.00268 1.88036 A3 1.94254 -0.00040 0.00000 -0.00252 -0.00252 1.94002 A4 1.87768 0.00043 0.00000 0.00268 0.00268 1.88036 A5 1.94254 -0.00040 0.00000 -0.00252 -0.00252 1.94002 A6 1.94254 -0.00040 0.00000 -0.00252 -0.00252 1.94002 A7 1.94254 -0.00040 0.00000 -0.00252 -0.00252 1.94002 A8 1.94254 -0.00040 0.00000 -0.00252 -0.00252 1.94002 A9 1.94254 -0.00040 0.00000 -0.00252 -0.00252 1.94002 A10 1.87768 0.00043 0.00000 0.00268 0.00268 1.88036 A11 1.87768 0.00043 0.00000 0.00268 0.00268 1.88036 A12 1.87768 0.00043 0.00000 0.00268 0.00268 1.88036 D1 1.04756 0.00000 0.00000 -0.00025 -0.00025 1.04731 D2 -3.14123 0.00000 0.00000 -0.00025 -0.00025 -3.14148 D3 -1.04684 0.00000 0.00000 -0.00025 -0.00025 -1.04709 D4 -1.04684 0.00000 0.00000 -0.00025 -0.00025 -1.04709 D5 1.04756 0.00000 0.00000 -0.00025 -0.00025 1.04731 D6 -3.14123 0.00000 0.00000 -0.00025 -0.00025 -3.14148 D7 -3.14123 0.00000 0.00000 -0.00025 -0.00025 -3.14148 D8 -1.04684 0.00000 0.00000 -0.00025 -0.00025 -1.04709 D9 1.04756 0.00000 0.00000 -0.00025 -0.00025 1.04731 Item Value Threshold Converged? Maximum Force 0.003480 0.000450 NO RMS Force 0.001125 0.000300 NO Maximum Displacement 0.012786 0.001800 NO RMS Displacement 0.006310 0.001200 NO Predicted change in Energy=-5.829168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.762337 2 1 0 0.509682 0.882909 1.156834 3 1 0 0.509781 -0.882852 1.156834 4 1 0 -1.019463 -0.000057 1.156834 5 6 0 0.000000 0.000000 -0.762337 6 1 0 1.019463 -0.000057 -1.156834 7 1 0 -0.509781 -0.882852 -1.156834 8 1 0 -0.509682 0.882909 -1.156834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093130 0.000000 3 H 1.093130 1.765762 0.000000 4 H 1.093130 1.765762 1.765762 0.000000 5 C 1.524674 2.173136 2.173136 2.173136 0.000000 6 H 2.173136 2.528352 2.528272 3.083874 1.093130 7 H 2.173136 3.083874 2.528352 2.528272 1.093130 8 H 2.173136 2.528272 3.083874 2.528352 1.093130 6 7 8 6 H 0.000000 7 H 1.765762 0.000000 8 H 1.765762 1.765762 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 0.762337 2 1 0 0.509682 0.882909 1.156834 3 1 0 0.509781 -0.882852 1.156834 4 1 0 -1.019463 -0.000057 1.156834 5 6 0 0.000000 0.000000 -0.762337 6 1 0 1.019463 -0.000057 -1.156834 7 1 0 -0.509781 -0.882852 -1.156834 8 1 0 -0.509682 0.882909 -1.156834 --------------------------------------------------------------------- Rotational constants (GHZ): 80.4151503 20.0686422 20.0686422 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 1 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 42.2571159692 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=1252191. SCF Done: E(RHF) = -79.2285213099 A.U. after 7 cycles Convg = 0.2288D-08 -V/T = 2.0011 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9615132542D-02 E2= -0.2876930381D-01 alpha-beta T2 = 0.6927254337D-01 E2= -0.2086805809D+00 beta-beta T2 = 0.9615132542D-02 E2= -0.2876930381D-01 ANorm= 0.1043313380D+01 E2 = -0.2662191885D+00 EUMP2 = -0.79494740498415D+02 IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1228690. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.11D-03 Max=3.19D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.84D-03 Max=1.85D-02 LinEq1: Iter= 2 NonCon= 1 RMS=2.32D-04 Max=1.83D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.74D-05 Max=1.85D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.42D-06 Max=1.49D-05 LinEq1: Iter= 5 NonCon= 1 RMS=2.20D-07 Max=1.74D-06 LinEq1: Iter= 6 NonCon= 1 RMS=1.18D-08 Max=8.94D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.18D-09 Max=1.28D-08 LinEq1: Iter= 8 NonCon= 0 RMS=9.04D-11 Max=6.41D-10 Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.000465036 2 1 0.000019260 0.000032452 0.000140153 3 1 0.000018474 -0.000032905 0.000140153 4 1 -0.000037734 0.000000454 0.000140153 5 6 0.000000000 0.000000000 -0.000465036 6 1 0.000037734 0.000000454 -0.000140153 7 1 -0.000018474 -0.000032905 -0.000140153 8 1 -0.000019260 0.000032452 -0.000140153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465036 RMS 0.000152605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000885496 RMS 0.000188369 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= -5.00D-05 DEPred=-5.83D-05 R= 8.58D-01 SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D-01 6.0356D-02 Trust test= 8.58D-01 RLast= 2.01D-02 DXMaxT set to 3.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00357 0.05489 0.05489 0.05489 0.05489 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16560 0.31279 0.34123 0.34123 0.34123 Eigenvalues --- 0.34123 0.34123 0.354481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.02870330D-06 EMin= 3.56539876D-03 Quartic linear search produced a step of -0.12609. Iteration 1 RMS(Cart)= 0.00119558 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 9.90D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06572 0.00009 0.00070 -0.00053 0.00016 2.06588 R2 2.06572 0.00009 0.00070 -0.00053 0.00016 2.06588 R3 2.06572 0.00009 0.00070 -0.00053 0.00016 2.06588 R4 2.88122 0.00089 0.00150 0.00102 0.00252 2.88373 R5 2.06572 0.00009 0.00070 -0.00053 0.00016 2.06588 R6 2.06572 0.00009 0.00070 -0.00053 0.00016 2.06588 R7 2.06572 0.00009 0.00070 -0.00053 0.00016 2.06588 A1 1.88036 -0.00012 -0.00034 -0.00029 -0.00063 1.87973 A2 1.88036 -0.00012 -0.00034 -0.00029 -0.00063 1.87973 A3 1.94002 0.00011 0.00032 0.00027 0.00059 1.94061 A4 1.88036 -0.00012 -0.00034 -0.00029 -0.00063 1.87973 A5 1.94002 0.00011 0.00032 0.00027 0.00059 1.94061 A6 1.94002 0.00011 0.00032 0.00027 0.00059 1.94061 A7 1.94002 0.00011 0.00032 0.00027 0.00059 1.94061 A8 1.94002 0.00011 0.00032 0.00027 0.00059 1.94061 A9 1.94002 0.00011 0.00032 0.00027 0.00059 1.94061 A10 1.88036 -0.00012 -0.00034 -0.00029 -0.00063 1.87973 A11 1.88036 -0.00012 -0.00034 -0.00029 -0.00063 1.87973 A12 1.88036 -0.00012 -0.00034 -0.00029 -0.00063 1.87973 D1 1.04731 0.00000 0.00003 -0.00013 -0.00010 1.04721 D2 -3.14148 0.00000 0.00003 -0.00013 -0.00010 -3.14158 D3 -1.04709 0.00000 0.00003 -0.00013 -0.00010 -1.04719 D4 -1.04709 0.00000 0.00003 -0.00013 -0.00010 -1.04719 D5 1.04731 0.00000 0.00003 -0.00013 -0.00010 1.04721 D6 -3.14148 0.00000 0.00003 -0.00013 -0.00010 -3.14158 D7 -3.14148 0.00000 0.00003 -0.00013 -0.00010 -3.14158 D8 -1.04709 0.00000 0.00003 -0.00013 -0.00010 -1.04719 D9 1.04731 0.00000 0.00003 -0.00013 -0.00010 1.04721 Item Value Threshold Converged? Maximum Force 0.000885 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.002460 0.001800 NO RMS Displacement 0.001196 0.001200 YES Predicted change in Energy=-1.597676D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.763003 2 1 0 0.509651 0.882751 1.158135 3 1 0 0.509659 -0.882746 1.158135 4 1 0 -1.019310 -0.000005 1.158135 5 6 0 0.000000 0.000000 -0.763003 6 1 0 1.019310 -0.000005 -1.158135 7 1 0 -0.509659 -0.882746 -1.158135 8 1 0 -0.509651 0.882751 -1.158135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093217 0.000000 3 H 1.093217 1.765496 0.000000 4 H 1.093217 1.765496 1.765496 0.000000 5 C 1.526006 2.174802 2.174802 2.174802 0.000000 6 H 2.174802 2.530636 2.530630 3.085625 1.093217 7 H 2.174802 3.085625 2.530636 2.530630 1.093217 8 H 2.174802 2.530630 3.085625 2.530636 1.093217 6 7 8 6 H 0.000000 7 H 1.765496 0.000000 8 H 1.765496 1.765496 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 0.763003 2 1 0 0.509651 0.882751 1.158135 3 1 0 0.509659 -0.882746 1.158135 4 1 0 -1.019310 -0.000005 1.158135 5 6 0 0.000000 0.000000 -0.763003 6 1 0 1.019310 -0.000005 -1.158135 7 1 0 -0.509659 -0.882746 -1.158135 8 1 0 -0.509651 0.882751 -1.158135 --------------------------------------------------------------------- Rotational constants (GHZ): 80.4393110 20.0355076 20.0355076 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 1 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 42.2369415103 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=1252191. SCF Done: E(RHF) = -79.2285205633 A.U. after 6 cycles Convg = 0.9855D-08 -V/T = 2.0011 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9616179132D-02 E2= -0.2876506208D-01 alpha-beta T2 = 0.6929562647D-01 E2= -0.2086913075D+00 beta-beta T2 = 0.9616179132D-02 E2= -0.2876506208D-01 ANorm= 0.1043325445D+01 E2 = -0.2662214316D+00 EUMP2 = -0.79494741994967D+02 IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1228690. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.12D-03 Max=3.19D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.84D-03 Max=1.85D-02 LinEq1: Iter= 2 NonCon= 1 RMS=2.31D-04 Max=1.83D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.73D-05 Max=1.84D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.42D-06 Max=1.49D-05 LinEq1: Iter= 5 NonCon= 1 RMS=2.20D-07 Max=1.73D-06 LinEq1: Iter= 6 NonCon= 1 RMS=1.17D-08 Max=8.87D-08 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-09 Max=1.28D-08 LinEq1: Iter= 8 NonCon= 0 RMS=9.02D-11 Max=6.40D-10 Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 -0.000024138 2 1 0.000015402 0.000026603 -0.000004262 3 1 0.000015338 -0.000026640 -0.000004262 4 1 -0.000030740 0.000000037 -0.000004262 5 6 0.000000000 0.000000000 0.000024138 6 1 0.000030740 0.000000037 0.000004262 7 1 -0.000015338 -0.000026640 0.000004262 8 1 -0.000015402 0.000026603 0.000004262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030740 RMS 0.000017010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036923 RMS 0.000017441 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.50D-06 DEPred=-1.60D-06 R= 9.37D-01 SS= 1.41D+00 RLast= 3.33D-03 DXNew= 5.0454D-01 9.9816D-03 Trust test= 9.37D-01 RLast= 3.33D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00357 0.05482 0.05482 0.05482 0.05482 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17343 0.33060 0.34123 0.34123 0.34123 Eigenvalues --- 0.34123 0.34123 0.346351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.61243691D-08. DIIS coeffs: 0.94717 0.05283 Iteration 1 RMS(Cart)= 0.00009883 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.01D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06588 0.00003 -0.00001 0.00009 0.00008 2.06596 R2 2.06588 0.00003 -0.00001 0.00009 0.00008 2.06596 R3 2.06588 0.00003 -0.00001 0.00009 0.00008 2.06596 R4 2.88373 -0.00004 -0.00013 0.00005 -0.00008 2.88365 R5 2.06588 0.00003 -0.00001 0.00009 0.00008 2.06596 R6 2.06588 0.00003 -0.00001 0.00009 0.00008 2.06596 R7 2.06588 0.00003 -0.00001 0.00009 0.00008 2.06596 A1 1.87973 0.00002 0.00003 0.00005 0.00008 1.87981 A2 1.87973 0.00002 0.00003 0.00005 0.00008 1.87981 A3 1.94061 -0.00001 -0.00003 -0.00005 -0.00008 1.94053 A4 1.87973 0.00002 0.00003 0.00005 0.00008 1.87981 A5 1.94061 -0.00001 -0.00003 -0.00005 -0.00008 1.94053 A6 1.94061 -0.00001 -0.00003 -0.00005 -0.00008 1.94053 A7 1.94061 -0.00001 -0.00003 -0.00005 -0.00008 1.94053 A8 1.94061 -0.00001 -0.00003 -0.00005 -0.00008 1.94053 A9 1.94061 -0.00001 -0.00003 -0.00005 -0.00008 1.94053 A10 1.87973 0.00002 0.00003 0.00005 0.00008 1.87981 A11 1.87973 0.00002 0.00003 0.00005 0.00008 1.87981 A12 1.87973 0.00002 0.00003 0.00005 0.00008 1.87981 D1 1.04721 0.00000 0.00001 -0.00001 -0.00001 1.04720 D2 -3.14158 0.00000 0.00001 -0.00001 -0.00001 -3.14159 D3 -1.04719 0.00000 0.00001 -0.00001 -0.00001 -1.04719 D4 -1.04719 0.00000 0.00001 -0.00001 -0.00001 -1.04719 D5 1.04721 0.00000 0.00001 -0.00001 -0.00001 1.04720 D6 -3.14158 0.00000 0.00001 -0.00001 -0.00001 -3.14159 D7 -3.14158 0.00000 0.00001 -0.00001 -0.00001 -3.14159 D8 -1.04719 0.00000 0.00001 -0.00001 -0.00001 -1.04719 D9 1.04721 0.00000 0.00001 -0.00001 -0.00001 1.04720 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000163 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.561211D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0932 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,5) 1.526 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0932 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7005 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.7005 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.1887 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.7005 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.1887 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.1887 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.1887 -DE/DX = 0.0 ! ! A8 A(1,5,7) 111.1887 -DE/DX = 0.0 ! ! A9 A(1,5,8) 111.1887 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.7005 -DE/DX = 0.0 ! ! A11 A(6,5,8) 107.7005 -DE/DX = 0.0 ! ! A12 A(7,5,8) 107.7005 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 60.0005 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -179.9995 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -59.9995 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -59.9995 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 60.0005 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -179.9995 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.9995 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -59.9995 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 60.0005 -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 0.763003 2 1 0 0.509651 0.882751 1.158135 3 1 0 0.509659 -0.882746 1.158135 4 1 0 -1.019310 -0.000005 1.158135 5 6 0 0.000000 0.000000 -0.763003 6 1 0 1.019310 -0.000005 -1.158135 7 1 0 -0.509659 -0.882746 -1.158135 8 1 0 -0.509651 0.882751 -1.158135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093217 0.000000 3 H 1.093217 1.765496 0.000000 4 H 1.093217 1.765496 1.765496 0.000000 5 C 1.526006 2.174802 2.174802 2.174802 0.000000 6 H 2.174802 2.530636 2.530630 3.085625 1.093217 7 H 2.174802 3.085625 2.530636 2.530630 1.093217 8 H 2.174802 2.530630 3.085625 2.530636 1.093217 6 7 8 6 H 0.000000 7 H 1.765496 0.000000 8 H 1.765496 1.765496 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 0.763003 2 1 0 0.509651 0.882751 1.158135 3 1 0 0.509659 -0.882746 1.158135 4 1 0 -1.019310 -0.000005 1.158135 5 6 0 0.000000 0.000000 -0.763003 6 1 0 1.019310 -0.000005 -1.158135 7 1 0 -0.509659 -0.882746 -1.158135 8 1 0 -0.509651 0.882751 -1.158135 --------------------------------------------------------------------- Rotational constants (GHZ): 80.4393110 20.0355076 20.0355076 ********************************************************************** 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 -- -11.21318 -11.21259 -1.01738 -0.84025 -0.59623 Alpha occ. eigenvalues -- -0.59623 -0.50947 -0.48589 -0.48589 Alpha virt. eigenvalues -- 0.24173 0.30130 0.31522 0.31522 0.33768 Alpha virt. eigenvalues -- 0.33768 0.41283 0.70691 0.74144 0.74144 Alpha virt. eigenvalues -- 0.84967 0.84967 0.94301 1.15302 1.15302 Alpha virt. eigenvalues -- 1.20084 1.20135 1.20135 1.25440 1.27611 Alpha virt. eigenvalues -- 1.68650 1.80300 1.80300 2.25520 2.29238 Alpha virt. eigenvalues -- 2.29238 2.61274 2.61274 2.67195 2.67195 Alpha virt. eigenvalues -- 2.93961 4.57594 4.79407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077912 0.394132 0.394132 0.394132 0.326154 -0.037778 2 H 0.394132 0.546262 -0.029270 -0.029270 -0.037778 -0.002867 3 H 0.394132 -0.029270 0.546262 -0.029270 -0.037778 -0.002867 4 H 0.394132 -0.029270 -0.029270 0.546262 -0.037778 0.003949 5 C 0.326154 -0.037778 -0.037778 -0.037778 5.077912 0.394132 6 H -0.037778 -0.002867 -0.002867 0.003949 0.394132 0.546262 7 H -0.037778 0.003949 -0.002867 -0.002867 0.394132 -0.029270 8 H -0.037778 -0.002867 0.003949 -0.002867 0.394132 -0.029270 7 8 1 C -0.037778 -0.037778 2 H 0.003949 -0.002867 3 H -0.002867 0.003949 4 H -0.002867 -0.002867 5 C 0.394132 0.394132 6 H -0.029270 -0.029270 7 H 0.546262 -0.029270 8 H -0.029270 0.546262 Mulliken atomic charges: 1 1 C -0.473126 2 H 0.157709 3 H 0.157709 4 H 0.157709 5 C -0.473126 6 H 0.157709 7 H 0.157709 8 H 0.157709 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): = 109.7755 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= -14.9496 YY= -14.9496 ZZ= -15.5995 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2166 YY= 0.2166 ZZ= -0.4333 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= -28.9347 YYYY= -28.9347 ZZZZ= -93.5423 XXXY= 0.0000 XXXZ= -1.2532 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6449 XXZZ= -19.4051 YYZZ= -19.4051 XXYZ= 0.0000 YYXZ= 1.2532 ZZXY= 0.0000 N-N= 4.223694151033D+01 E-N=-2.681548384854D+02 KE= 7.913813060546D+01 Symmetry A KE= 4.079336117915D+01 Symmetry B KE= 3.834476942631D+01 1|1|UNPC-CH-LAPTOP-14|FOpt|RMP2-FC|6-31G(d)|C2H6|SB807|07-Dec-2009|0|| # opt mp2/6-31g(d) geom=connectivity||Title Card Required||0,1|C,0.,-0 .00000011,0.7630028292|H,0.5096507711,0.8827505377,1.1581354655|H,0.50 96591005,-0.8827459487,1.1581354655|H,-1.0193098717,-0.000004919,1.158 1354655|C,0.,-0.00000011,-0.7630028292|H,1.0193098717,-0.0000049181,-1 .1581354655|H,-0.5096590997,-0.8827459492,-1.1581354655|H,-0.509650771 9,0.8827505372,-1.1581354655||Version=IA32W-G09RevA.02|State=1-A1|HF=- 79.2285206|MP2=-79.494742|RMSD=9.855e-009|RMSF=1.701e-005|Dipole=0.,0. ,0.|PG=D03 [C3(C1.C1),X(H6)]||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 16:09:49 2009.