Entering Link 1 = C:\G09W\l1.exe PID= 1672. 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 07-Dec-2009 ****************************************** %chk=C:\Documents and Settings\sb807\My Documents\2.Computational Lab-Mod2\Part 3 - Mini project\SB807_ETHANE_OPT_6-31Gd_ECL_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. 0.7727 H 0. 1.01688 1.17873 H 0.88064 -0.50844 1.17873 H -0.88064 -0.50844 1.17873 C 0. 0. -0.7727 H 0.88064 -0.50844 -1.17873 H -0.88064 -0.50844 -1.17873 H 0. 1.01688 -1.17873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0949 estimate D2E/DX2 ! ! R2 R(1,3) 1.0949 estimate D2E/DX2 ! ! R3 R(1,4) 1.0949 estimate D2E/DX2 ! ! R4 R(1,5) 1.5454 estimate D2E/DX2 ! ! R5 R(5,6) 1.0949 estimate D2E/DX2 ! ! R6 R(5,7) 1.0949 estimate D2E/DX2 ! ! R7 R(5,8) 1.0949 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.0819 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.0819 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.7663 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.0819 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.7663 estimate D2E/DX2 ! ! A6 A(4,1,5) 111.7663 estimate D2E/DX2 ! ! A7 A(1,5,6) 111.7663 estimate D2E/DX2 ! ! A8 A(1,5,7) 111.7663 estimate D2E/DX2 ! ! A9 A(1,5,8) 111.7663 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.0819 estimate D2E/DX2 ! ! A11 A(6,5,8) 107.0819 estimate D2E/DX2 ! ! A12 A(7,5,8) 107.0819 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,8) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 0.0 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 120.0 estimate D2E/DX2 ! ! D6 D(3,1,5,8) -120.0 estimate D2E/DX2 ! ! D7 D(4,1,5,6) -120.0 estimate D2E/DX2 ! ! D8 D(4,1,5,7) 0.0 estimate D2E/DX2 ! ! D9 D(4,1,5,8) 120.0 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 0.772698 2 1 0 0.000000 1.016880 1.178727 3 1 0 0.880644 -0.508440 1.178727 4 1 0 -0.880644 -0.508440 1.178727 5 6 0 0.000000 0.000000 -0.772698 6 1 0 0.880644 -0.508440 -1.178727 7 1 0 -0.880644 -0.508440 -1.178727 8 1 0 0.000000 1.016880 -1.178727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094945 0.000000 3 H 1.094945 1.761288 0.000000 4 H 1.094945 1.761288 1.761288 0.000000 5 C 1.545396 2.200478 2.200478 2.200478 0.000000 6 H 2.200478 2.942741 2.357453 2.942741 1.094945 7 H 2.200478 2.942741 2.942741 2.357453 1.094945 8 H 2.200478 2.357453 2.942741 2.942741 1.094945 6 7 8 6 H 0.000000 7 H 1.761288 0.000000 8 H 1.761288 1.761288 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.772698 2 1 0 0.000000 1.016880 1.178727 3 1 0 0.880644 -0.508440 1.178727 4 1 0 -0.880644 -0.508440 1.178727 5 6 0 0.000000 0.000000 -0.772698 6 1 0 0.880644 -0.508440 -1.178727 7 1 0 -0.880644 -0.508440 -1.178727 8 1 0 0.000000 1.016880 -1.178727 --------------------------------------------------------------------- Rotational constants (GHZ): 80.8241829 19.5447581 19.5447581 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 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 41.9380959264 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= 15 6 6 15 NBsUse= 42 1.00D-06 NBFU= 15 6 6 15 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') (E') (E') (A2") (A2") (E") (E") (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=1252293. SCF Done: E(RHF) = -79.2235513460 A.U. after 9 cycles Convg = 0.3590D-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 = 0.9560404982D-02 E2= -0.2861554670D-01 alpha-beta T2 = 0.6960375791D-01 E2= -0.2088950859D+00 beta-beta T2 = 0.9560404982D-02 E2= -0.2861554670D-01 ANorm= 0.1043419651D+01 E2 = -0.2661261793D+00 EUMP2 = -0.79489677525235D+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=1228816. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.13D-03 Max=3.11D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.85D-03 Max=1.78D-02 LinEq1: Iter= 2 NonCon= 1 RMS=2.33D-04 Max=1.90D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.55D-05 Max=1.74D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.11D-06 Max=1.43D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.93D-07 Max=1.48D-06 LinEq1: Iter= 6 NonCon= 1 RMS=9.29D-09 Max=4.97D-08 LinEq1: Iter= 7 NonCon= 1 RMS=5.61D-10 Max=4.74D-09 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-11 Max=6.17D-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') (E') (E') (A2") (E") (E") (A2") (A1') (E') (E') (E") (E") (A2") (E') (E') (E") (E") (A1') (A1') (A2") (A2") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (A1') (A2") The electronic state is 1-A1'. Alpha occ. eigenvalues -- -11.21425 -11.21371 -1.01092 -0.84225 -0.59259 Alpha occ. eigenvalues -- -0.59259 -0.50782 -0.48396 -0.48396 Alpha virt. eigenvalues -- 0.24247 0.28136 0.28136 0.29834 0.39256 Alpha virt. eigenvalues -- 0.39256 0.41214 0.71604 0.73299 0.73299 Alpha virt. eigenvalues -- 0.89915 0.89915 0.93420 1.12611 1.12611 Alpha virt. eigenvalues -- 1.19666 1.19666 1.20898 1.24510 1.25222 Alpha virt. eigenvalues -- 1.71283 1.76523 1.76523 2.23043 2.37040 Alpha virt. eigenvalues -- 2.37040 2.45781 2.45781 2.76088 2.76088 Alpha virt. eigenvalues -- 2.92563 4.55758 4.81252 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.107044 0.395602 0.395602 0.395602 0.300836 -0.035916 2 H 0.395602 0.537562 -0.028787 -0.028787 -0.035916 0.002384 3 H 0.395602 -0.028787 0.537562 -0.028787 -0.035916 -0.006757 4 H 0.395602 -0.028787 -0.028787 0.537562 -0.035916 0.002384 5 C 0.300836 -0.035916 -0.035916 -0.035916 5.107044 0.395602 6 H -0.035916 0.002384 -0.006757 0.002384 0.395602 0.537562 7 H -0.035916 0.002384 0.002384 -0.006757 0.395602 -0.028787 8 H -0.035916 -0.006757 0.002384 0.002384 0.395602 -0.028787 7 8 1 C -0.035916 -0.035916 2 H 0.002384 -0.006757 3 H 0.002384 0.002384 4 H -0.006757 0.002384 5 C 0.395602 0.395602 6 H -0.028787 -0.028787 7 H 0.537562 -0.028787 8 H -0.028787 0.537562 Mulliken atomic charges: 1 1 C -0.486939 2 H 0.162313 3 H 0.162313 4 H 0.162313 5 C -0.486939 6 H 0.162313 7 H 0.162313 8 H 0.162313 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): = 111.2598 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= -14.9501 YY= -14.9501 ZZ= -15.4927 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1809 YY= 0.1809 ZZ= -0.3617 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9839 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.9839 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.7747 YYYY= -28.7747 ZZZZ= -95.3712 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.5916 XXZZ= -19.6495 YYZZ= -19.6495 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.193809592639D+01 E-N=-2.675376644257D+02 KE= 7.909846757232D+01 Symmetry A1 KE= 3.868661718254D+01 Symmetry A2 KE= 2.068062439564D+00 Symmetry B1 KE= 1.775899870901D+00 Symmetry B2 KE= 3.656788807931D+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 -0.001045380 2 1 0.000000000 -0.001476257 -0.001010970 3 1 -0.001278476 0.000738128 -0.001010970 4 1 0.001278476 0.000738128 -0.001010970 5 6 0.000000000 0.000000000 0.001045380 6 1 -0.001278476 0.000738128 0.001010970 7 1 0.001278476 0.000738128 0.001010970 8 1 0.000000000 -0.001476257 0.001010970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476257 RMS 0.000944149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004078288 RMS 0.001145440 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 --- 0.00230 0.05291 0.05291 0.05291 0.05291 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28046 0.34247 0.34247 0.34247 Eigenvalues --- 0.34247 0.34247 0.342471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.23999178D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00674526 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 ClnCor: largest displacement from symmetrization is 1.14D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06915 -0.00175 0.00000 -0.00510 -0.00510 2.06405 R2 2.06915 -0.00175 0.00000 -0.00510 -0.00510 2.06405 R3 2.06915 -0.00175 0.00000 -0.00510 -0.00510 2.06405 R4 2.92038 -0.00408 0.00000 -0.01453 -0.01453 2.90584 R5 2.06915 -0.00175 0.00000 -0.00510 -0.00510 2.06405 R6 2.06915 -0.00175 0.00000 -0.00510 -0.00510 2.06405 R7 2.06915 -0.00175 0.00000 -0.00510 -0.00510 2.06405 A1 1.86893 0.00040 0.00000 0.00252 0.00252 1.87145 A2 1.86893 0.00040 0.00000 0.00252 0.00252 1.87145 A3 1.95069 -0.00037 0.00000 -0.00233 -0.00234 1.94835 A4 1.86893 0.00040 0.00000 0.00252 0.00252 1.87145 A5 1.95069 -0.00037 0.00000 -0.00233 -0.00234 1.94835 A6 1.95069 -0.00037 0.00000 -0.00233 -0.00234 1.94835 A7 1.95069 -0.00037 0.00000 -0.00233 -0.00234 1.94835 A8 1.95069 -0.00037 0.00000 -0.00233 -0.00234 1.94835 A9 1.95069 -0.00037 0.00000 -0.00233 -0.00234 1.94835 A10 1.86893 0.00040 0.00000 0.00252 0.00252 1.87145 A11 1.86893 0.00040 0.00000 0.00252 0.00252 1.87145 A12 1.86893 0.00040 0.00000 0.00252 0.00252 1.87145 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.004078 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.013637 0.001800 NO RMS Displacement 0.006744 0.001200 NO Predicted change in Energy=-6.202674D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.768852 2 1 0 0.000000 1.015319 1.171511 3 1 0 0.879292 -0.507660 1.171511 4 1 0 -0.879292 -0.507660 1.171511 5 6 0 0.000000 0.000000 -0.768852 6 1 0 0.879292 -0.507660 -1.171511 7 1 0 -0.879292 -0.507660 -1.171511 8 1 0 0.000000 1.015319 -1.171511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092248 0.000000 3 H 1.092248 1.758584 0.000000 4 H 1.092248 1.758584 1.758584 0.000000 5 C 1.537705 2.189950 2.189950 2.189950 0.000000 6 H 2.189950 2.929567 2.343021 2.929567 1.092248 7 H 2.189950 2.929567 2.929567 2.343021 1.092248 8 H 2.189950 2.343021 2.929567 2.929567 1.092248 6 7 8 6 H 0.000000 7 H 1.758584 0.000000 8 H 1.758584 1.758584 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.768852 2 1 0 0.000000 1.015319 1.171511 3 1 0 0.879292 -0.507659 1.171511 4 1 0 -0.879292 -0.507659 1.171511 5 6 0 0.000000 0.000000 -0.768852 6 1 0 0.879292 -0.507659 -1.171511 7 1 0 -0.879292 -0.507659 -1.171511 8 1 0 0.000000 1.015319 -1.171511 --------------------------------------------------------------------- Rotational constants (GHZ): 81.0729311 19.7389830 19.7389830 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 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 42.0961038744 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= 15 6 6 15 NBsUse= 42 1.00D-06 NBFU= 15 6 6 15 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') (E') (E') (A2") (E") (E") (A2") (A1') (E') (E') (E") (E") (A2") (E') (E') (E") (E") (A1') (A1') (A2") (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=1252293. SCF Done: E(RHF) = -79.2237552152 A.U. after 7 cycles Convg = 0.4889D-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 = 0.9543129121D-02 E2= -0.2863934508D-01 alpha-beta T2 = 0.6930903347D-01 E2= -0.2086941545D+00 beta-beta T2 = 0.9543129121D-02 E2= -0.2863934508D-01 ANorm= 0.1043261852D+01 E2 = -0.2659728446D+00 EUMP2 = -0.79489728059802D+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=1228816. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.11D-03 Max=3.10D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.84D-03 Max=1.80D-02 LinEq1: Iter= 2 NonCon= 1 RMS=2.35D-04 Max=1.91D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.56D-05 Max=1.75D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.11D-06 Max=1.45D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.94D-07 Max=1.49D-06 LinEq1: Iter= 6 NonCon= 1 RMS=9.35D-09 Max=4.98D-08 LinEq1: Iter= 7 NonCon= 1 RMS=6.33D-10 Max=5.76D-09 LinEq1: Iter= 8 NonCon= 0 RMS=7.48D-11 Max=5.98D-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 0.000383369 2 1 0.000000000 -0.000016067 0.000223961 3 1 -0.000013914 0.000008033 0.000223961 4 1 0.000013914 0.000008033 0.000223961 5 6 0.000000000 0.000000000 -0.000383369 6 1 -0.000013914 0.000008033 -0.000223961 7 1 0.000013914 0.000008033 -0.000223961 8 1 0.000000000 -0.000016067 -0.000223961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383369 RMS 0.000157644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001055251 RMS 0.000245232 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= -5.05D-05 DEPred=-6.20D-05 R= 8.15D-01 SS= 1.41D+00 RLast= 2.09D-02 DXNew= 5.0454D-01 6.2778D-02 Trust test= 8.15D-01 RLast= 2.09D-02 DXMaxT set to 3.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05316 0.05316 0.05316 0.05316 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16852 0.31344 0.34247 0.34247 0.34247 Eigenvalues --- 0.34247 0.34247 0.346481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.07214237D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.15810. Iteration 1 RMS(Cart)= 0.00167392 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 3.70D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06405 0.00007 0.00081 -0.00073 0.00007 2.06412 R2 2.06405 0.00007 0.00081 -0.00073 0.00007 2.06412 R3 2.06405 0.00007 0.00081 -0.00073 0.00007 2.06412 R4 2.90584 0.00106 0.00230 0.00059 0.00289 2.90873 R5 2.06405 0.00007 0.00081 -0.00073 0.00007 2.06412 R6 2.06405 0.00007 0.00081 -0.00073 0.00007 2.06412 R7 2.06405 0.00007 0.00081 -0.00073 0.00007 2.06412 A1 1.87145 -0.00022 -0.00040 -0.00071 -0.00111 1.87034 A2 1.87145 -0.00022 -0.00040 -0.00071 -0.00111 1.87034 A3 1.94835 0.00020 0.00037 0.00066 0.00103 1.94938 A4 1.87145 -0.00022 -0.00040 -0.00071 -0.00111 1.87034 A5 1.94835 0.00020 0.00037 0.00066 0.00103 1.94938 A6 1.94835 0.00020 0.00037 0.00066 0.00103 1.94938 A7 1.94835 0.00020 0.00037 0.00066 0.00103 1.94938 A8 1.94835 0.00020 0.00037 0.00066 0.00103 1.94938 A9 1.94835 0.00020 0.00037 0.00066 0.00103 1.94938 A10 1.87145 -0.00022 -0.00040 -0.00071 -0.00111 1.87034 A11 1.87145 -0.00022 -0.00040 -0.00071 -0.00111 1.87034 A12 1.87145 -0.00022 -0.00040 -0.00071 -0.00111 1.87034 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.001055 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.003445 0.001800 NO RMS Displacement 0.001674 0.001200 NO Predicted change in Energy=-2.927228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.769617 2 1 0 0.000000 1.014939 1.173333 3 1 0 0.878963 -0.507470 1.173333 4 1 0 -0.878963 -0.507470 1.173333 5 6 0 0.000000 0.000000 -0.769617 6 1 0 0.878963 -0.507470 -1.173333 7 1 0 -0.878963 -0.507470 -1.173333 8 1 0 0.000000 1.014939 -1.173333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092286 0.000000 3 H 1.092286 1.757927 0.000000 4 H 1.092286 1.757927 1.757927 0.000000 5 C 1.539235 2.192067 2.192067 2.192067 0.000000 6 H 2.192067 2.932090 2.346667 2.932090 1.092286 7 H 2.192067 2.932090 2.932090 2.346667 1.092286 8 H 2.192067 2.346667 2.932090 2.932090 1.092286 6 7 8 6 H 0.000000 7 H 1.757927 0.000000 8 H 1.757927 1.757927 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.769617 2 1 0 0.000000 1.014939 1.173333 3 1 0 0.878963 -0.507470 1.173333 4 1 0 -0.878963 -0.507470 1.173333 5 6 0 0.000000 0.000000 -0.769617 6 1 0 0.878963 -0.507470 -1.173333 7 1 0 -0.878963 -0.507470 -1.173333 8 1 0 0.000000 1.014939 -1.173333 --------------------------------------------------------------------- Rotational constants (GHZ): 81.1335702 19.6991576 19.6991576 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 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 42.0734739500 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= 15 6 6 15 NBsUse= 42 1.00D-06 NBFU= 15 6 6 15 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') (E') (E') (A2") (E") (E") (A2") (A1') (E') (E') (E") (E") (A2") (E') (E') (E") (E") (A1') (A1') (A2") (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=1252293. SCF Done: E(RHF) = -79.2237598333 A.U. after 7 cycles Convg = 0.1107D-08 -V/T = 2.0012 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 = 0.9544161452D-02 E2= -0.2863463658D-01 alpha-beta T2 = 0.6933145262D-01 E2= -0.2087016490D+00 beta-beta T2 = 0.9544161452D-02 E2= -0.2863463658D-01 ANorm= 0.1043273586D+01 E2 = -0.2659709221D+00 EUMP2 = -0.79489730755392D+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=1228816. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.11D-03 Max=3.10D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.84D-03 Max=1.80D-02 LinEq1: Iter= 2 NonCon= 1 RMS=2.35D-04 Max=1.91D-03 LinEq1: Iter= 3 NonCon= 1 RMS=2.55D-05 Max=1.74D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.11D-06 Max=1.44D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.94D-07 Max=1.49D-06 LinEq1: Iter= 6 NonCon= 1 RMS=9.30D-09 Max=4.95D-08 LinEq1: Iter= 7 NonCon= 1 RMS=6.10D-10 Max=5.47D-09 LinEq1: Iter= 8 NonCon= 0 RMS=7.35D-11 Max=6.02D-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 -0.000134986 2 1 0.000000000 0.000058328 0.000011198 3 1 0.000050513 -0.000029164 0.000011198 4 1 -0.000050513 -0.000029164 0.000011198 5 6 0.000000000 0.000000000 0.000134986 6 1 0.000050513 -0.000029164 -0.000011198 7 1 -0.000050513 -0.000029164 -0.000011198 8 1 0.000000000 0.000058328 -0.000011198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134986 RMS 0.000048993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000101392 RMS 0.000033896 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= -2.70D-06 DEPred=-2.93D-06 R= 9.21D-01 SS= 1.41D+00 RLast= 4.70D-03 DXNew= 5.0454D-01 1.4103D-02 Trust test= 9.21D-01 RLast= 4.70D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.05305 0.05305 0.05305 0.05305 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16944 0.33097 0.34247 0.34247 0.34247 Eigenvalues --- 0.34247 0.34247 0.362421000.000001000.00000 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=-5.43351124D-08. DIIS coeffs: 0.93404 0.06596 Iteration 1 RMS(Cart)= 0.00011727 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.36D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06412 0.00006 0.00000 0.00018 0.00017 2.06429 R2 2.06412 0.00006 0.00000 0.00018 0.00017 2.06429 R3 2.06412 0.00006 0.00000 0.00018 0.00017 2.06429 R4 2.90873 -0.00010 -0.00019 -0.00007 -0.00026 2.90847 R5 2.06412 0.00006 0.00000 0.00018 0.00017 2.06429 R6 2.06412 0.00006 0.00000 0.00018 0.00017 2.06429 R7 2.06412 0.00006 0.00000 0.00018 0.00017 2.06429 A1 1.87034 0.00001 0.00007 -0.00003 0.00005 1.87039 A2 1.87034 0.00001 0.00007 -0.00003 0.00005 1.87039 A3 1.94938 -0.00001 -0.00007 0.00003 -0.00004 1.94934 A4 1.87034 0.00001 0.00007 -0.00003 0.00005 1.87039 A5 1.94938 -0.00001 -0.00007 0.00003 -0.00004 1.94934 A6 1.94938 -0.00001 -0.00007 0.00003 -0.00004 1.94934 A7 1.94938 -0.00001 -0.00007 0.00003 -0.00004 1.94934 A8 1.94938 -0.00001 -0.00007 0.00003 -0.00004 1.94934 A9 1.94938 -0.00001 -0.00007 0.00003 -0.00004 1.94934 A10 1.87034 0.00001 0.00007 -0.00003 0.00005 1.87039 A11 1.87034 0.00001 0.00007 -0.00003 0.00005 1.87039 A12 1.87034 0.00001 0.00007 -0.00003 0.00005 1.87039 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000191 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-4.597787D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0923 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0923 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.5392 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0923 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.0923 -DE/DX = 0.0001 ! ! R7 R(5,8) 1.0923 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 107.1627 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.1627 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.6914 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.1627 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.6914 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.6914 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.6914 -DE/DX = 0.0 ! ! A8 A(1,5,7) 111.6914 -DE/DX = 0.0 ! ! A9 A(1,5,8) 111.6914 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.1627 -DE/DX = 0.0 ! ! A11 A(6,5,8) 107.1627 -DE/DX = 0.0 ! ! A12 A(7,5,8) 107.1627 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 120.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -120.0 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -120.0 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 0.0 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.769617 2 1 0 0.000000 1.014939 1.173333 3 1 0 0.878963 -0.507470 1.173333 4 1 0 -0.878963 -0.507470 1.173333 5 6 0 0.000000 0.000000 -0.769617 6 1 0 0.878963 -0.507470 -1.173333 7 1 0 -0.878963 -0.507470 -1.173333 8 1 0 0.000000 1.014939 -1.173333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092286 0.000000 3 H 1.092286 1.757927 0.000000 4 H 1.092286 1.757927 1.757927 0.000000 5 C 1.539235 2.192067 2.192067 2.192067 0.000000 6 H 2.192067 2.932090 2.346667 2.932090 1.092286 7 H 2.192067 2.932090 2.932090 2.346667 1.092286 8 H 2.192067 2.346667 2.932090 2.932090 1.092286 6 7 8 6 H 0.000000 7 H 1.757927 0.000000 8 H 1.757927 1.757927 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.769617 2 1 0 0.000000 1.014939 1.173333 3 1 0 0.878963 -0.507470 1.173333 4 1 0 -0.878963 -0.507470 1.173333 5 6 0 0.000000 0.000000 -0.769617 6 1 0 0.878963 -0.507470 -1.173333 7 1 0 -0.878963 -0.507470 -1.173333 8 1 0 0.000000 1.014939 -1.173333 --------------------------------------------------------------------- Rotational constants (GHZ): 81.1335702 19.6991576 19.6991576 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") Virtual (A1') (E') (E') (A2") (E") (E") (A2") (A1') (E') (E') (E") (E") (A2") (E') (E') (E") (E") (A1') (A1') (A2") (A2") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (A1') (A2") The electronic state is 1-A1'. Alpha occ. eigenvalues -- -11.21259 -11.21204 -1.01306 -0.84256 -0.59413 Alpha occ. eigenvalues -- -0.59413 -0.50874 -0.48405 -0.48405 Alpha virt. eigenvalues -- 0.24276 0.28177 0.28177 0.29959 0.39375 Alpha virt. eigenvalues -- 0.39375 0.41406 0.71346 0.73316 0.73316 Alpha virt. eigenvalues -- 0.89762 0.89762 0.93867 1.12695 1.12695 Alpha virt. eigenvalues -- 1.20005 1.20005 1.21269 1.24615 1.25579 Alpha virt. eigenvalues -- 1.71618 1.76382 1.76382 2.23876 2.37605 Alpha virt. eigenvalues -- 2.37605 2.46061 2.46061 2.76661 2.76661 Alpha virt. eigenvalues -- 2.93035 4.56207 4.81453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106816 0.396313 0.396313 0.396313 0.300755 -0.036417 2 H 0.396313 0.537263 -0.028751 -0.028751 -0.036417 0.002451 3 H 0.396313 -0.028751 0.537263 -0.028751 -0.036417 -0.006977 4 H 0.396313 -0.028751 -0.028751 0.537263 -0.036417 0.002451 5 C 0.300755 -0.036417 -0.036417 -0.036417 5.106816 0.396313 6 H -0.036417 0.002451 -0.006977 0.002451 0.396313 0.537263 7 H -0.036417 0.002451 0.002451 -0.006977 0.396313 -0.028751 8 H -0.036417 -0.006977 0.002451 0.002451 0.396313 -0.028751 7 8 1 C -0.036417 -0.036417 2 H 0.002451 -0.006977 3 H 0.002451 0.002451 4 H -0.006977 0.002451 5 C 0.396313 0.396313 6 H -0.028751 -0.028751 7 H 0.537263 -0.028751 8 H -0.028751 0.537263 Mulliken atomic charges: 1 1 C -0.487257 2 H 0.162419 3 H 0.162419 4 H 0.162419 5 C -0.487257 6 H 0.162419 7 H 0.162419 8 H 0.162419 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): = 110.6778 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= -14.9274 YY= -14.9274 ZZ= -15.5083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1937 YY= 0.1937 ZZ= -0.3873 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9766 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.9766 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.6557 YYYY= -28.6557 ZZZZ= -94.6616 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.5519 XXZZ= -19.5342 YYZZ= -19.5342 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.207347395002D+01 E-N=-2.678360506986D+02 KE= 7.913230437366D+01 Symmetry A1 KE= 3.870349314439D+01 Symmetry A2 KE= 2.073612436144D+00 Symmetry B1 KE= 1.778949701210D+00 Symmetry B2 KE= 3.657624909192D+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 .00000011,0.7696173704|H,-0.0000000009,1.0149392798,1.1733333998|H,0.8 789632953,-0.5074698041,1.1733333998|H,-0.8789632944,-0.5074698057,1.1 733333998|C,0.,-0.00000011,-0.7696173704|H,0.8789632953,-0.5074698041, -1.1733333998|H,-0.8789632944,-0.5074698057,-1.1733333998|H,-0.0000000 009,1.0149392798,-1.1733333998||Version=IA32W-G09RevA.02|State=1-A1'|H F=-79.2237598|MP2=-79.4897308|RMSD=1.107e-009|RMSF=4.899e-005|Dipole=0 .,0.,0.|PG=D03H [C3(C1.C1),3SGV(H2)]||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters 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 15:57:02 2009.