Entering Link 1 = C:\G03W\l1.exe PID= 3600. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Feb-2009 ****************************************** %chk=eclipsed_opt %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------ # opt mp2/6-311g(d,p) geom=connectivity pop=full ------------------------------------------------ 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=9,16=1,25=1,30=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=3/1; 7/12=2/1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=3/1; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=9,16=1,25=1,30=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=20/3(-8); 2/9=110/2; 6/7=3/1; 99//99; ------------------- Ethane_Eclipsed_Opt ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 Variables: B1 1.55867 B2 1.09447 B3 1.09447 B4 1.09447 B5 1.09447 B6 1.09447 B7 1.09447 A1 111.26917 A2 111.26917 A3 111.26917 A4 111.26917 A5 111.26917 A6 111.26917 D1 120. D2 -120. D3 -120. D4 0. D5 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5587 estimate D2E/DX2 ! ! R2 R(1,3) 1.0945 estimate D2E/DX2 ! ! R3 R(1,4) 1.0945 estimate D2E/DX2 ! ! R4 R(1,5) 1.0945 estimate D2E/DX2 ! ! R5 R(2,6) 1.0945 estimate D2E/DX2 ! ! R6 R(2,7) 1.0945 estimate D2E/DX2 ! ! R7 R(2,8) 1.0945 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.2692 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.2692 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.2692 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.615 estimate D2E/DX2 ! ! A5 A(3,1,5) 107.615 estimate D2E/DX2 ! ! A6 A(4,1,5) 107.615 estimate D2E/DX2 ! ! A7 A(1,2,6) 111.2692 estimate D2E/DX2 ! ! A8 A(1,2,7) 111.2692 estimate D2E/DX2 ! ! A9 A(1,2,8) 111.2692 estimate D2E/DX2 ! ! A10 A(6,2,7) 107.615 estimate D2E/DX2 ! ! A11 A(6,2,8) 107.615 estimate D2E/DX2 ! ! A12 A(7,2,8) 107.615 estimate D2E/DX2 ! ! D1 D(3,1,2,6) -120.0 estimate D2E/DX2 ! ! D2 D(3,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,2,8) 120.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(4,1,2,7) 120.0 estimate D2E/DX2 ! ! D6 D(4,1,2,8) -120.0 estimate D2E/DX2 ! ! D7 D(5,1,2,6) 120.0 estimate D2E/DX2 ! ! D8 D(5,1,2,7) -120.0 estimate D2E/DX2 ! ! D9 D(5,1,2,8) 0.0 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 0.000000 2 6 0 0.000000 0.000000 1.558672 3 1 0 1.019925 0.000000 -0.397020 4 1 0 -0.509962 -0.883281 -0.397020 5 1 0 -0.509962 0.883281 -0.397020 6 1 0 -0.509962 -0.883281 1.955692 7 1 0 1.019925 0.000000 1.955692 8 1 0 -0.509962 0.883281 1.955692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558672 0.000000 3 H 1.094473 2.205669 0.000000 4 H 1.094473 2.205669 1.766561 0.000000 5 H 1.094473 2.205669 1.766561 1.766561 0.000000 6 H 2.205669 1.094473 2.942107 2.352712 2.942107 7 H 2.205669 1.094473 2.352712 2.942107 2.942107 8 H 2.205669 1.094473 2.942107 2.942107 2.352712 6 7 8 6 H 0.000000 7 H 1.766561 0.000000 8 H 1.766561 1.766561 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H 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 0.779336 2 6 0 0.000000 0.000000 -0.779336 3 1 0 0.000000 1.019925 1.176356 4 1 0 -0.883281 -0.509962 1.176356 5 1 0 0.883281 -0.509962 1.176356 6 1 0 -0.883281 -0.509962 -1.176356 7 1 0 0.000000 1.019925 -1.176356 8 1 0 0.883281 -0.509962 -1.176356 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3423836 19.3707801 19.3707801 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 24 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. 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8164377293 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 24 12 12 24 NBsUse= 72 1.00D-06 NBFU= 24 12 12 24 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") Virtual (A1') (E') (E') (A2") (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') (E") (E") (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A1") (E") (E") (E') (E') (A2") (E") (E") (A2") (E') (E') (A1') (A1') (E') (E') (E") (E") (A2") (E') (E') (E") (E") (A1') (E") (E") (A1') (A2") (E') (E') (E") (E") (A2") (A2") (A1') 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 integrals in memory in canonical form, NReq= 4915848. SCF Done: E(RHF) = -79.2462759147 A.U. after 9 cycles Convg = 0.3591D-08 -V/T = 2.0018 S**2 = 0.0000 ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 72 NBasis= 72 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 70 NOA= 7 NOB= 7 NVA= 63 NVB= 63 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 = 0.1136192724D-01 E2= -0.3293724896D-01 alpha-beta T2 = 0.8254781580D-01 E2= -0.2534837122D+00 beta-beta T2 = 0.1136192724D-01 E2= -0.3293724896D-01 ANorm= 0.1051319015D+01 E2 = -0.3193582101D+00 EUMP2 = -0.79565634124774D+02 DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4672556. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. End of Minotr Frequency-dependent properties file 721 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") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') (E") (E") (A2") (A1') (A2") (E') (E') (E") (E") (E') (E') (A2') (A1") (A1') (E") (E") (E') (E') (A2") (E") (E") (A2") (E') (E') (A1') (A1') (E') (E') (E") (E") (A2") (E') (E') (E") (E") (A1') (E") (E") (A2") (A1') (E') (E') (E") (E") (A2") (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -11.21466 -11.21413 -1.00935 -0.84290 -0.59337 Alpha occ. eigenvalues -- -0.59337 -0.50242 -0.48618 -0.48618 Alpha virt. eigenvalues -- 0.15845 0.19724 0.20672 0.20672 0.27788 Alpha virt. eigenvalues -- 0.27788 0.38405 0.43006 0.43006 0.48291 Alpha virt. eigenvalues -- 0.53857 0.53857 0.75912 0.78180 0.78942 Alpha virt. eigenvalues -- 0.78942 0.83329 0.83329 0.84013 0.93476 Alpha virt. eigenvalues -- 1.12729 1.15127 1.15127 1.52302 1.52302 Alpha virt. eigenvalues -- 1.69102 1.69102 1.73146 1.73805 1.74862 Alpha virt. eigenvalues -- 1.80223 1.80223 1.91761 1.91761 1.98862 Alpha virt. eigenvalues -- 2.16983 2.16983 2.34427 2.35096 2.35096 Alpha virt. eigenvalues -- 2.35144 2.62715 2.62748 2.62748 2.70329 Alpha virt. eigenvalues -- 2.70329 2.78221 2.84193 2.84193 2.86243 Alpha virt. eigenvalues -- 2.86243 2.99621 3.04557 3.04557 3.27301 Alpha virt. eigenvalues -- 3.42864 4.01591 4.01591 4.37823 4.37823 Alpha virt. eigenvalues -- 4.61762 25.03988 25.09925 Molecular Orbital Coefficients 1 2 3 4 5 (A1')--O (A2")--O (A1')--O (A2")--O (E')--O EIGENVALUES -- -11.21466 -11.21413 -1.00935 -0.84290 -0.59337 1 1 C 1S 0.39834 0.39840 -0.07678 -0.06729 0.00000 2 2S 0.32984 0.32997 -0.12664 -0.11138 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.13285 5 2PZ -0.00013 0.00001 -0.02025 0.05309 0.00000 6 3S 0.00317 0.00289 0.32012 0.28271 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.21325 9 3PZ -0.00012 0.00040 -0.04989 0.08538 0.00000 10 4S -0.00069 -0.00155 0.18357 0.20946 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.12624 13 4PZ -0.00006 0.00030 -0.00963 0.03009 0.00000 14 5D 0 0.00003 -0.00021 0.01053 -0.01449 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00354 17 5D+2 0.00000 0.00000 0.00000 0.00000 -0.01838 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 C 1S 0.39834 -0.39840 -0.07678 0.06729 0.00000 20 2S 0.32984 -0.32997 -0.12664 0.11138 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.13285 23 2PZ 0.00013 0.00001 0.02025 0.05309 0.00000 24 3S 0.00317 -0.00289 0.32012 -0.28271 0.00000 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.00000 0.21325 27 3PZ 0.00012 0.00040 0.04989 0.08538 0.00000 28 4S -0.00069 0.00155 0.18357 -0.20946 0.00000 29 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PY 0.00000 0.00000 0.00000 0.00000 0.12624 31 4PZ 0.00006 0.00030 0.00963 0.03009 0.00000 32 5D 0 0.00003 0.00021 0.01053 0.01449 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00354 35 5D+2 0.00000 0.00000 0.00000 0.00000 -0.01838 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 H 1S 0.00025 0.00024 0.05394 0.07155 0.10712 38 2S 0.00011 0.00015 0.07243 0.09879 0.16620 39 3S 0.00015 0.00016 -0.00035 0.01216 0.06100 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4PY -0.00002 0.00001 -0.01332 -0.01398 -0.01031 42 4PZ -0.00002 -0.00002 -0.00595 -0.00301 -0.00742 43 4 H 1S 0.00025 0.00024 0.05394 0.07155 -0.05356 44 2S 0.00011 0.00015 0.07243 0.09879 -0.08310 45 3S 0.00015 0.00016 -0.00035 0.01216 -0.03050 46 4PX 0.00002 -0.00001 0.01154 0.01210 -0.00771 47 4PY 0.00001 0.00000 0.00666 0.00699 0.00305 48 4PZ -0.00002 -0.00002 -0.00595 -0.00301 0.00371 49 5 H 1S 0.00025 0.00024 0.05394 0.07155 -0.05356 50 2S 0.00011 0.00015 0.07243 0.09879 -0.08310 51 3S 0.00015 0.00016 -0.00035 0.01216 -0.03050 52 4PX -0.00002 0.00001 -0.01154 -0.01210 0.00771 53 4PY 0.00001 0.00000 0.00666 0.00699 0.00305 54 4PZ -0.00002 -0.00002 -0.00595 -0.00301 0.00371 55 6 H 1S 0.00025 -0.00024 0.05394 -0.07155 -0.05356 56 2S 0.00011 -0.00015 0.07243 -0.09879 -0.08310 57 3S 0.00015 -0.00016 -0.00035 -0.01216 -0.03050 58 4PX 0.00002 0.00001 0.01154 -0.01210 -0.00771 59 4PY 0.00001 0.00000 0.00666 -0.00699 0.00305 60 4PZ 0.00002 -0.00002 0.00595 -0.00301 -0.00371 61 7 H 1S 0.00025 -0.00024 0.05394 -0.07155 0.10712 62 2S 0.00011 -0.00015 0.07243 -0.09879 0.16620 63 3S 0.00015 -0.00016 -0.00035 -0.01216 0.06100 64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 4PY -0.00002 -0.00001 -0.01332 0.01398 -0.01031 66 4PZ 0.00002 -0.00002 0.00595 -0.00301 0.00742 67 8 H 1S 0.00025 -0.00024 0.05394 -0.07155 -0.05356 68 2S 0.00011 -0.00015 0.07243 -0.09879 -0.08310 69 3S 0.00015 -0.00016 -0.00035 -0.01216 -0.03050 70 4PX -0.00002 -0.00001 -0.01154 0.01210 0.00771 71 4PY 0.00001 0.00000 0.00666 -0.00699 0.00305 72 4PZ 0.00002 -0.00002 0.00595 -0.00301 -0.00371 6 7 8 9 10 (E')--O (A1')--O (E")--O (E")--O (A1')--V EIGENVALUES -- -0.59337 -0.50242 -0.48618 -0.48618 0.15845 1 1 C 1S 0.00000 0.00937 0.00000 0.00000 -0.03045 2 2S 0.00000 0.01607 0.00000 0.00000 -0.04837 3 2PX 0.13285 0.00000 0.13503 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.13503 0.00000 5 2PZ 0.00000 0.17245 0.00000 0.00000 0.04646 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0.00003 68 2S -0.00051 -0.00396 -0.00711 0.00029 0.00022 69 3S -0.00175 -0.00711 -0.00591 0.00014 -0.00009 70 4PX 0.00000 -0.00004 -0.00012 0.00000 0.00002 71 4PY 0.00006 0.00055 0.00017 0.00001 0.00004 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PZ 0.00037 67 8 H 1S 0.00000 0.07431 68 2S 0.00000 0.08051 0.17541 69 3S 0.00000 0.01622 0.05395 0.03096 70 4PX 0.00000 0.00000 0.00000 0.00000 0.00100 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 71 4PY 0.00049 72 4PZ 0.00000 0.00037 Gross orbital populations: 1 1 1 C 1S 1.10322 2 2S 0.89128 3 2PX 0.20028 4 2PY 0.20028 5 2PZ 0.18679 6 3S 0.70669 7 3PX 0.51899 8 3PY 0.51899 9 3PZ 0.51579 10 4S 0.48829 11 4PX 0.32851 12 4PY 0.32851 13 4PZ 0.23371 14 5D 0 0.01577 15 5D+1 0.01094 16 5D-1 0.01094 17 5D+2 0.00993 18 5D-2 0.00993 19 2 C 1S 1.10322 20 2S 0.89128 21 2PX 0.20028 22 2PY 0.20028 23 2PZ 0.18679 24 3S 0.70669 25 3PX 0.51899 26 3PY 0.51899 27 3PZ 0.51579 28 4S 0.48829 29 4PX 0.32851 30 4PY 0.32851 31 4PZ 0.23371 32 5D 0 0.01577 33 5D+1 0.01094 34 5D-1 0.01094 35 5D+2 0.00993 36 5D-2 0.00993 37 3 H 1S 0.26628 38 2S 0.51580 39 3S 0.10071 40 4PX 0.00433 41 4PY 0.01442 42 4PZ 0.00552 43 4 H 1S 0.26628 44 2S 0.51580 45 3S 0.10071 46 4PX 0.01189 47 4PY 0.00685 48 4PZ 0.00552 49 5 H 1S 0.26628 50 2S 0.51580 51 3S 0.10071 52 4PX 0.01189 53 4PY 0.00685 54 4PZ 0.00552 55 6 H 1S 0.26628 56 2S 0.51580 57 3S 0.10071 58 4PX 0.01189 59 4PY 0.00685 60 4PZ 0.00552 61 7 H 1S 0.26628 62 2S 0.51580 63 3S 0.10071 64 4PX 0.00433 65 4PY 0.01442 66 4PZ 0.00552 67 8 H 1S 0.26628 68 2S 0.51580 69 3S 0.10071 70 4PX 0.01189 71 4PY 0.00685 72 4PZ 0.00552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818876 0.318275 0.417626 0.417626 0.417626 -0.037067 2 C 0.318275 4.818876 -0.037067 -0.037067 -0.037067 0.417626 3 H 0.417626 -0.037067 0.583909 -0.027283 -0.027283 0.004140 4 H 0.417626 -0.037067 -0.027283 0.583909 -0.027283 -0.011125 5 H 0.417626 -0.037067 -0.027283 -0.027283 0.583909 0.004140 6 H -0.037067 0.417626 0.004140 -0.011125 0.004140 0.583909 7 H -0.037067 0.417626 -0.011125 0.004140 0.004140 -0.027283 8 H -0.037067 0.417626 0.004140 0.004140 -0.011125 -0.027283 7 8 1 C -0.037067 -0.037067 2 C 0.417626 0.417626 3 H -0.011125 0.004140 4 H 0.004140 0.004140 5 H 0.004140 -0.011125 6 H -0.027283 -0.027283 7 H 0.583909 -0.027283 8 H -0.027283 0.583909 Mulliken atomic charges: 1 1 C -0.278828 2 C -0.278828 3 H 0.092943 4 H 0.092943 5 H 0.092943 6 H 0.092943 7 H 0.092943 8 H 0.092943 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 111.9058 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= -14.9611 YY= -14.9611 ZZ= -15.7279 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2556 YY= 0.2556 ZZ= -0.5112 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0807 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.0807 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.4929 YYYY= -29.4929 ZZZZ= -98.0219 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.8310 XXZZ= -20.1481 YYZZ= -20.1481 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.181643772935D+01 E-N=-2.673473056028D+02 KE= 7.910704176352D+01 Symmetry A1 KE= 3.868094584427D+01 Symmetry A2 KE= 2.068605092018D+00 Symmetry B1 KE= 1.773111229782D+00 Symmetry B2 KE= 3.658437959745D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -11.21466 16.02084 2 (A2")--O -11.21413 16.02768 3 (A1')--O -1.00935 1.25007 4 (A2")--O -0.84290 1.23021 5 (E')--O -0.59337 0.88656 6 (E')--O -0.59337 0.88656 7 (A1')--O -0.50242 1.18301 8 (E")--O -0.48618 1.03430 9 (E")--O -0.48618 1.03430 10 (A1')--V 0.15845 0.45257 11 (A2")--V 0.19724 0.51432 12 (E')--V 0.20672 0.46411 13 (E')--V 0.20672 0.46411 14 (E")--V 0.27788 0.51625 15 (E")--V 0.27788 0.51625 16 (A2")--V 0.38405 1.00400 17 (E')--V 0.43006 0.79548 18 (E')--V 0.43006 0.79548 19 (A1')--V 0.48291 0.83531 20 (E")--V 0.53857 0.81282 21 (E")--V 0.53857 0.81282 22 (A2")--V 0.75912 2.32959 23 (A1')--V 0.78180 1.75565 24 (E')--V 0.78942 1.71532 25 (E')--V 0.78942 1.71532 26 (E")--V 0.83329 1.93146 27 (E")--V 0.83329 1.93146 28 (A2")--V 0.84013 2.03669 29 (A1')--V 0.93476 1.99494 30 (A2")--V 1.12729 1.88841 31 (E')--V 1.15127 1.71631 32 (E')--V 1.15127 1.71631 33 (E")--V 1.52302 1.97121 34 (E")--V 1.52302 1.97121 35 (E')--V 1.69102 2.35427 36 (E')--V 1.69102 2.35427 37 (A2')--V 1.73146 2.08949 38 (A1")--V 1.73805 2.09620 39 (A1')--V 1.74862 2.42908 40 (E")--V 1.80223 2.38147 41 (E")--V 1.80223 2.38147 42 (E')--V 1.91761 2.27877 43 (E')--V 1.91761 2.27877 44 (A2")--V 1.98862 3.00003 45 (E")--V 2.16983 2.98858 46 (E")--V 2.16983 2.98858 47 (A2")--V 2.34427 3.32678 48 (E')--V 2.35096 3.00351 49 (E')--V 2.35096 3.00351 50 (A1')--V 2.35144 2.93086 51 (A1')--V 2.62715 4.24743 52 (E')--V 2.62748 3.58615 53 (E')--V 2.62748 3.58615 54 (E")--V 2.70329 3.50838 55 (E")--V 2.70329 3.50838 56 (A2")--V 2.78221 4.45724 57 (E')--V 2.84193 4.88716 58 (E')--V 2.84193 4.88716 59 (E")--V 2.86243 3.47111 60 (E")--V 2.86243 3.47111 61 (A1')--V 2.99621 4.48793 62 (E")--V 3.04557 4.96504 63 (E")--V 3.04557 4.96504 64 (A2")--V 3.27301 4.34459 65 (A1')--V 3.42864 6.51678 66 (E')--V 4.01591 6.16755 67 (E')--V 4.01591 6.16755 68 (E")--V 4.37823 6.72079 69 (E")--V 4.37823 6.72079 70 (A2")--V 4.61762 7.32961 71 (A2")--V 25.03988 60.38443 72 (A1')--V 25.09925 60.46970 Total kinetic energy from orbitals= 7.910704176352D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.007141304 2 6 0.000000000 0.000000000 -0.007141304 3 1 -0.001640553 0.000000000 0.000193869 4 1 0.000820276 0.001420760 0.000193869 5 1 0.000820276 -0.001420760 0.000193869 6 1 0.000820276 0.001420760 -0.000193869 7 1 -0.001640553 0.000000000 -0.000193869 8 1 0.000820276 -0.001420760 -0.000193869 ------------------------------------------------------------------- Cartesian Forces: Max 0.007141304 RMS 0.002220833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007722912 RMS 0.001658899 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.05382 0.05382 0.05382 0.05382 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.26927 0.34301 0.34301 0.34301 Eigenvalues --- 0.34301 0.34301 0.343011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.78867960D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00705241 RMS(Int)= 0.00000689 Iteration 2 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94546 -0.00772 0.00000 -0.02865 -0.02865 2.91681 R2 2.06825 -0.00160 0.00000 -0.00466 -0.00466 2.06360 R3 2.06825 -0.00160 0.00000 -0.00466 -0.00466 2.06360 R4 2.06825 -0.00160 0.00000 -0.00466 -0.00466 2.06360 R5 2.06825 -0.00160 0.00000 -0.00466 -0.00466 2.06360 R6 2.06825 -0.00160 0.00000 -0.00466 -0.00466 2.06360 R7 2.06825 -0.00160 0.00000 -0.00466 -0.00466 2.06360 A1 1.94201 0.00040 0.00000 0.00251 0.00251 1.94452 A2 1.94201 0.00040 0.00000 0.00251 0.00251 1.94452 A3 1.94201 0.00040 0.00000 0.00251 0.00251 1.94452 A4 1.87824 -0.00043 0.00000 -0.00267 -0.00267 1.87556 A5 1.87824 -0.00043 0.00000 -0.00267 -0.00267 1.87556 A6 1.87824 -0.00043 0.00000 -0.00267 -0.00267 1.87556 A7 1.94201 0.00040 0.00000 0.00251 0.00251 1.94452 A8 1.94201 0.00040 0.00000 0.00251 0.00251 1.94452 A9 1.94201 0.00040 0.00000 0.00251 0.00251 1.94452 A10 1.87824 -0.00043 0.00000 -0.00267 -0.00267 1.87556 A11 1.87824 -0.00043 0.00000 -0.00267 -0.00267 1.87556 A12 1.87824 -0.00043 0.00000 -0.00267 -0.00267 1.87556 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007723 0.000450 NO RMS Force 0.001659 0.000300 NO Maximum Displacement 0.014326 0.001800 NO RMS Displacement 0.007060 0.001200 NO Predicted change in Energy=-1.395780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.007581 2 6 0 0.000000 0.000000 1.551091 3 1 0 1.016632 0.000000 -0.391093 4 1 0 -0.508316 -0.880429 -0.391093 5 1 0 -0.508316 0.880429 -0.391093 6 1 0 -0.508316 -0.880429 1.949765 7 1 0 1.016632 0.000000 1.949765 8 1 0 -0.508316 0.880429 1.949765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543510 0.000000 3 H 1.092008 2.192172 0.000000 4 H 1.092008 2.192172 1.760858 0.000000 5 H 1.092008 2.192172 1.760858 1.760858 0.000000 6 H 2.192172 1.092008 2.929204 2.340858 2.929204 7 H 2.192172 1.092008 2.340858 2.929204 2.929204 8 H 2.192172 1.092008 2.929204 2.929204 2.340858 6 7 8 6 H 0.000000 7 H 1.760858 0.000000 8 H 1.760858 1.760858 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H 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 0.771755 2 6 0 0.000000 0.000000 -0.771755 3 1 0 0.000000 1.016632 1.170429 4 1 0 -0.880429 -0.508316 1.170429 5 1 0 0.880429 -0.508316 1.170429 6 1 0 -0.880429 -0.508316 -1.170429 7 1 0 0.000000 1.016632 -1.170429 8 1 0 0.880429 -0.508316 -1.170429 --------------------------------------------------------------------- Rotational constants (GHZ): 80.8636650 19.6621260 19.6621260 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 24 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. 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0429547477 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 24 12 12 24 NBsUse= 72 1.00D-06 NBFU= 24 12 12 24 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") Virtual (A1') (A2") (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') (E") (E") (A2") (A1') (A2") (E') (E') (E") (E") (E') (E') (A2') (A1") (A1') (E") (E") (E') (E') (A2") (E") (E") (A2") (E') (E') (A1') (A1') (E') (E') (E") (E") (A2") (E') (E') (E") (E") (A1') (E") (E") (A2") (A1') (E') (E') (E") (E") (A2") (A2") (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 integrals in memory in canonical form, NReq= 4915848. SCF Done: E(RHF) = -79.2465992448 A.U. after 7 cycles Convg = 0.7376D-08 -V/T = 2.0012 S**2 = 0.0000 ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 72 NBasis= 72 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 70 NOA= 7 NOB= 7 NVA= 63 NVB= 63 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 = 0.1132964994D-01 E2= -0.3297655775D-01 alpha-beta T2 = 0.8212471042D-01 E2= -0.2532270095D+00 beta-beta T2 = 0.1132964994D-01 E2= -0.3297655775D-01 ANorm= 0.1051087061D+01 E2 = -0.3191801250D+00 EUMP2 = -0.79565779369806D+02 DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4672556. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.001556371 2 6 0.000000000 0.000000000 -0.001556371 3 1 -0.000019321 0.000000000 -0.000545230 4 1 0.000009661 0.000016733 -0.000545230 5 1 0.000009661 -0.000016733 -0.000545230 6 1 0.000009661 0.000016733 0.000545230 7 1 -0.000019321 0.000000000 0.000545230 8 1 0.000009661 -0.000016733 0.000545230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001556371 RMS 0.000525614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000529837 RMS 0.000346491 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.04D+00 RLast= 3.21D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.05356 0.05356 0.05356 0.05356 Eigenvalues --- 0.13450 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28917 0.34301 0.34301 0.34301 Eigenvalues --- 0.34301 0.34301 0.368601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.13004567D-05. Quartic linear search produced a step of 0.03080. Iteration 1 RMS(Cart)= 0.00283571 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91681 0.00008 -0.00088 -0.00097 -0.00186 2.91496 R2 2.06360 0.00018 -0.00014 0.00034 0.00019 2.06379 R3 2.06360 0.00018 -0.00014 0.00034 0.00019 2.06379 R4 2.06360 0.00018 -0.00014 0.00034 0.00019 2.06379 R5 2.06360 0.00018 -0.00014 0.00034 0.00019 2.06379 R6 2.06360 0.00018 -0.00014 0.00034 0.00019 2.06379 R7 2.06360 0.00018 -0.00014 0.00034 0.00019 2.06379 A1 1.94452 0.00050 0.00008 0.00330 0.00337 1.94789 A2 1.94452 0.00050 0.00008 0.00330 0.00337 1.94789 A3 1.94452 0.00050 0.00008 0.00330 0.00337 1.94789 A4 1.87556 -0.00053 -0.00008 -0.00353 -0.00362 1.87195 A5 1.87556 -0.00053 -0.00008 -0.00353 -0.00362 1.87195 A6 1.87556 -0.00053 -0.00008 -0.00353 -0.00362 1.87195 A7 1.94452 0.00050 0.00008 0.00330 0.00337 1.94789 A8 1.94452 0.00050 0.00008 0.00330 0.00337 1.94789 A9 1.94452 0.00050 0.00008 0.00330 0.00337 1.94789 A10 1.87556 -0.00053 -0.00008 -0.00353 -0.00362 1.87195 A11 1.87556 -0.00053 -0.00008 -0.00353 -0.00362 1.87195 A12 1.87556 -0.00053 -0.00008 -0.00353 -0.00362 1.87195 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.005621 0.001800 NO RMS Displacement 0.002835 0.001200 NO Predicted change in Energy=-1.082211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.008072 2 6 0 0.000000 0.000000 1.550600 3 1 0 1.015375 0.000000 -0.394067 4 1 0 -0.507688 -0.879341 -0.394067 5 1 0 -0.507688 0.879341 -0.394067 6 1 0 -0.507688 -0.879341 1.952739 7 1 0 1.015375 0.000000 1.952739 8 1 0 -0.507688 0.879341 1.952739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542528 0.000000 3 H 1.092109 2.193791 0.000000 4 H 1.092109 2.193791 1.758681 0.000000 5 H 1.092109 2.193791 1.758681 1.758681 0.000000 6 H 2.193791 1.092109 2.932654 2.346807 2.932654 7 H 2.193791 1.092109 2.346807 2.932654 2.932654 8 H 2.193791 1.092109 2.932654 2.932654 2.346807 6 7 8 6 H 0.000000 7 H 1.758681 0.000000 8 H 1.758681 1.758681 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H 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 0.771264 2 6 0 0.000000 0.000000 -0.771264 3 1 0 0.000000 1.015375 1.173403 4 1 0 -0.879341 -0.507688 1.173403 5 1 0 0.879341 -0.507688 1.173403 6 1 0 -0.879341 -0.507688 -1.173403 7 1 0 0.000000 1.015375 -1.173403 8 1 0 0.879341 -0.507688 -1.173403 --------------------------------------------------------------------- Rotational constants (GHZ): 81.0639340 19.6497036 19.6497036 Standard basis: 6-311G(d,p) (5D, 7F) There are 24 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 24 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. 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0420170578 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 24 12 12 24 NBsUse= 72 1.00D-06 NBFU= 24 12 12 24 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A2") (A1') (A2") (E') (E') (A1') (E") (E") Virtual (A1') (A2") (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') (E") (E") (A2") (A1') (A2") (E') (E') (E") (E") (E') (E') (A2') (A1") (A1') (E") (E") (E') (E') (A2") (E") (E") (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (E") (E") (A1') (E") (E") (A2") (A1') (E') (E') (E") (E") (A2") (A2") (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 integrals in memory in canonical form, NReq= 4915848. SCF Done: E(RHF) = -79.2466146878 A.U. after 7 cycles Convg = 0.2517D-08 -V/T = 2.0012 S**2 = 0.0000 ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 72 NBasis= 72 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 70 NOA= 7 NOB= 7 NVA= 63 NVB= 63 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 = 0.1132975817D-01 E2= -0.3297924454D-01 alpha-beta T2 = 0.8211865709D-01 E2= -0.2532179700D+00 beta-beta T2 = 0.1132975817D-01 E2= -0.3297924454D-01 ANorm= 0.1051084285D+01 E2 = -0.3191764591D+00 EUMP2 = -0.79565791146870D+02 DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4672556. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000470269 2 6 0.000000000 0.000000000 -0.000470269 3 1 0.000173193 0.000000000 -0.000106487 4 1 -0.000086596 -0.000149989 -0.000106487 5 1 -0.000086596 0.000149989 -0.000106487 6 1 -0.000086596 -0.000149989 0.000106487 7 1 0.000173193 0.000000000 0.000106487 8 1 -0.000086596 0.000149989 0.000106487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470269 RMS 0.000169597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000200235 RMS 0.000099645 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.09D+00 RLast= 1.23D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.05320 0.05320 0.05320 0.05320 Eigenvalues --- 0.12068 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.29554 0.34301 0.34301 0.34301 Eigenvalues --- 0.34301 0.34301 0.370201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.35193034D-07. Quartic linear search produced a step of 0.10133. Iteration 1 RMS(Cart)= 0.00028103 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91496 -0.00015 -0.00019 -0.00079 -0.00098 2.91398 R2 2.06379 0.00020 0.00002 0.00058 0.00060 2.06439 R3 2.06379 0.00020 0.00002 0.00058 0.00060 2.06439 R4 2.06379 0.00020 0.00002 0.00058 0.00060 2.06439 R5 2.06379 0.00020 0.00002 0.00058 0.00060 2.06439 R6 2.06379 0.00020 0.00002 0.00058 0.00060 2.06439 R7 2.06379 0.00020 0.00002 0.00058 0.00060 2.06439 A1 1.94789 0.00003 0.00034 0.00004 0.00038 1.94828 A2 1.94789 0.00003 0.00034 0.00004 0.00038 1.94828 A3 1.94789 0.00003 0.00034 0.00004 0.00038 1.94828 A4 1.87195 -0.00004 -0.00037 -0.00004 -0.00041 1.87153 A5 1.87195 -0.00004 -0.00037 -0.00004 -0.00041 1.87153 A6 1.87195 -0.00004 -0.00037 -0.00004 -0.00041 1.87153 A7 1.94789 0.00003 0.00034 0.00004 0.00038 1.94828 A8 1.94789 0.00003 0.00034 0.00004 0.00038 1.94828 A9 1.94789 0.00003 0.00034 0.00004 0.00038 1.94828 A10 1.87195 -0.00004 -0.00037 -0.00004 -0.00041 1.87153 A11 1.87195 -0.00004 -0.00037 -0.00004 -0.00041 1.87153 A12 1.87195 -0.00004 -0.00037 -0.00004 -0.00041 1.87153 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.000490 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-5.173215D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5425 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0921 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0921 -DE/DX = 0.0002 ! ! R4 R(1,5) 1.0921 -DE/DX = 0.0002 ! ! R5 R(2,6) 1.0921 -DE/DX = 0.0002 ! ! R6 R(2,7) 1.0921 -DE/DX = 0.0002 ! ! R7 R(2,8) 1.0921 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 111.606 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.606 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.606 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.2546 -DE/DX = 0.0 ! ! A5 A(3,1,5) 107.2546 -DE/DX = 0.0 ! ! A6 A(4,1,5) 107.2546 -DE/DX = 0.0 ! ! A7 A(1,2,6) 111.606 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.606 -DE/DX = 0.0 ! ! A9 A(1,2,8) 111.606 -DE/DX = 0.0 ! ! A10 A(6,2,7) 107.2546 -DE/DX = 0.0 ! ! A11 A(6,2,8) 107.2546 -DE/DX = 0.0 ! ! A12 A(7,2,8) 107.2546 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -120.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 120.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,7) 120.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) -120.0 -DE/DX = 0.0 ! ! D7 D(5,1,2,6) 120.0 -DE/DX = 0.0 ! ! D8 D(5,1,2,7) -120.0 -DE/DX = 0.0 ! ! D9 D(5,1,2,8) 0.0 -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 0.008072 2 6 0 0.000000 0.000000 1.550600 3 1 0 1.015375 0.000000 -0.394067 4 1 0 -0.507688 -0.879341 -0.394067 5 1 0 -0.507688 0.879341 -0.394067 6 1 0 -0.507688 -0.879341 1.952739 7 1 0 1.015375 0.000000 1.952739 8 1 0 -0.507688 0.879341 1.952739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542528 0.000000 3 H 1.092109 2.193791 0.000000 4 H 1.092109 2.193791 1.758681 0.000000 5 H 1.092109 2.193791 1.758681 1.758681 0.000000 6 H 2.193791 1.092109 2.932654 2.346807 2.932654 7 H 2.193791 1.092109 2.346807 2.932654 2.932654 8 H 2.193791 1.092109 2.932654 2.932654 2.346807 6 7 8 6 H 0.000000 7 H 1.758681 0.000000 8 H 1.758681 1.758681 0.000000 Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H 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 0.771264 2 6 0 0.000000 0.000000 -0.771264 3 1 0 0.000000 1.015375 1.173403 4 1 0 -0.879341 -0.507688 1.173403 5 1 0 0.879341 -0.507688 1.173403 6 1 0 -0.879341 -0.507688 -1.173403 7 1 0 0.000000 1.015375 -1.173403 8 1 0 0.879341 -0.507688 -1.173403 --------------------------------------------------------------------- Rotational constants (GHZ): 81.0639340 19.6497036 19.6497036 ********************************************************************** 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") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') (E") (E") (A2") (A1') (A2") (E') (E') (E") (E") (E') (E') (A2') (A1") (A1') (E") (E") (E') (E') (A2") (E") (E") (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (E") (E") (A1') (E") (E") (A2") (A1') (E') (E') (E") (E") (A2") (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -11.21256 -11.21200 -1.01334 -0.84345 -0.59476 Alpha occ. eigenvalues -- -0.59476 -0.50794 -0.48473 -0.48473 Alpha virt. eigenvalues -- 0.15885 0.19759 0.20658 0.20658 0.27848 Alpha virt. eigenvalues -- 0.27848 0.38945 0.43048 0.43048 0.48197 Alpha virt. eigenvalues -- 0.54034 0.54034 0.76754 0.78486 0.78824 Alpha virt. eigenvalues -- 0.78824 0.83521 0.83521 0.84514 0.93327 Alpha virt. eigenvalues -- 1.12595 1.15090 1.15090 1.52649 1.52649 Alpha virt. eigenvalues -- 1.68876 1.68876 1.73594 1.74274 1.75501 Alpha virt. eigenvalues -- 1.80649 1.80649 1.92264 1.92264 1.99342 Alpha virt. eigenvalues -- 2.17353 2.17353 2.35160 2.35160 2.35574 Alpha virt. eigenvalues -- 2.36305 2.62367 2.62367 2.62990 2.71167 Alpha virt. eigenvalues -- 2.71167 2.78863 2.84689 2.84689 2.86612 Alpha virt. eigenvalues -- 2.86612 2.99700 3.05916 3.05916 3.27322 Alpha virt. eigenvalues -- 3.45891 4.02029 4.02029 4.38953 4.38953 Alpha virt. eigenvalues -- 4.64455 25.05709 25.10778 Molecular Orbital Coefficients 1 2 3 4 5 (A1')--O (A2")--O (A1')--O (A2")--O (E')--O EIGENVALUES -- -11.21256 -11.21200 -1.01334 -0.84345 -0.59476 1 1 C 1S 0.39833 0.39839 -0.07705 -0.06709 0.00000 2 2S 0.32983 0.32997 -0.12702 -0.11104 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.13314 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00014 0.00002 -0.02139 0.05388 0.00000 6 3S 0.00323 0.00292 0.32075 0.28131 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.21362 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00012 0.00038 -0.05133 0.08665 0.00000 10 4S -0.00072 -0.00157 0.18157 0.20847 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.12597 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00006 0.00031 -0.00983 0.03012 0.00000 14 5D 0 0.00003 -0.00019 0.01081 -0.01449 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00330 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 -0.01826 19 2 C 1S 0.39833 -0.39839 -0.07705 0.06709 0.00000 20 2S 0.32983 -0.32997 -0.12702 0.11104 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.13314 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00014 0.00002 0.02139 0.05388 0.00000 24 3S 0.00323 -0.00292 0.32075 -0.28131 0.00000 25 3PX 0.00000 0.00000 0.00000 0.00000 0.21362 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00012 0.00038 0.05133 0.08665 0.00000 28 4S -0.00072 0.00157 0.18157 -0.20847 0.00000 29 4PX 0.00000 0.00000 0.00000 0.00000 0.12597 30 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PZ 0.00006 0.00031 0.00983 0.03012 0.00000 32 5D 0 0.00003 0.00019 0.01081 0.01449 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00330 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 -0.01826 37 3 H 1S 0.00025 0.00024 0.05376 0.07182 0.00000 38 2S 0.00010 0.00014 0.07216 0.09900 0.00000 39 3S 0.00016 0.00016 -0.00043 0.01221 0.00000 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00755 41 4PY -0.00001 0.00001 -0.01325 -0.01397 0.00000 42 4PZ -0.00002 -0.00002 -0.00608 -0.00308 0.00000 43 4 H 1S 0.00025 0.00024 0.05376 0.07182 -0.09267 44 2S 0.00010 0.00014 0.07216 0.09900 -0.14361 45 3S 0.00016 0.00016 -0.00043 0.01221 -0.05238 46 4PX 0.00001 -0.00001 0.01148 0.01210 -0.00584 47 4PY 0.00001 0.00000 0.00663 0.00698 -0.00773 48 4PZ -0.00002 -0.00002 -0.00608 -0.00308 0.00653 49 5 H 1S 0.00025 0.00024 0.05376 0.07182 0.09267 50 2S 0.00010 0.00014 0.07216 0.09900 0.14361 51 3S 0.00016 0.00016 -0.00043 0.01221 0.05238 52 4PX -0.00001 0.00001 -0.01148 -0.01210 -0.00584 53 4PY 0.00001 0.00000 0.00663 0.00698 0.00773 54 4PZ -0.00002 -0.00002 -0.00608 -0.00308 -0.00653 55 6 H 1S 0.00025 -0.00024 0.05376 -0.07182 -0.09267 56 2S 0.00010 -0.00014 0.07216 -0.09900 -0.14361 57 3S 0.00016 -0.00016 -0.00043 -0.01221 -0.05238 58 4PX 0.00001 0.00001 0.01148 -0.01210 -0.00584 59 4PY 0.00001 0.00000 0.00663 -0.00698 -0.00773 60 4PZ 0.00002 -0.00002 0.00608 -0.00308 -0.00653 61 7 H 1S 0.00025 -0.00024 0.05376 -0.07182 0.00000 62 2S 0.00010 -0.00014 0.07216 -0.09900 0.00000 63 3S 0.00016 -0.00016 -0.00043 -0.01221 0.00000 64 4PX 0.00000 0.00000 0.00000 0.00000 0.00755 65 4PY -0.00001 -0.00001 -0.01325 0.01397 0.00000 66 4PZ 0.00002 -0.00002 0.00608 -0.00308 0.00000 67 8 H 1S 0.00025 -0.00024 0.05376 -0.07182 0.09267 68 2S 0.00010 -0.00014 0.07216 -0.09900 0.14361 69 3S 0.00016 -0.00016 -0.00043 -0.01221 0.05238 70 4PX -0.00001 -0.00001 -0.01148 0.01210 -0.00584 71 4PY 0.00001 0.00000 0.00663 -0.00698 0.00773 72 4PZ 0.00002 -0.00002 0.00608 -0.00308 0.00653 6 7 8 9 10 (E')--O (A1')--O (E")--O (E")--O (A1')--V EIGENVALUES -- -0.59476 -0.50794 -0.48473 -0.48473 0.15885 1 1 C 1S 0.00000 0.00948 0.00000 0.00000 -0.03025 2 2S 0.00000 0.01621 0.00000 0.00000 -0.04803 3 2PX 0.00000 0.00000 0.13497 0.00000 0.00000 4 2PY 0.13314 0.00000 0.00000 0.13497 0.00000 5 2PZ 0.00000 0.17320 0.00000 0.00000 0.04673 6 3S 0.00000 -0.05024 0.00000 0.00000 0.03846 7 3PX 0.00000 0.00000 0.21193 0.00000 0.00000 8 3PY 0.21362 0.00000 0.00000 0.21193 0.00000 9 3PZ 0.00000 0.28645 0.00000 0.00000 0.05511 10 4S 0.00000 -0.04023 0.00000 0.00000 1.37742 11 4PX 0.00000 0.00000 0.17275 0.00000 0.00000 12 4PY 0.12597 0.00000 0.00000 0.17275 0.00000 13 4PZ 0.00000 0.17985 0.00000 0.00000 0.35204 14 5D 0 0.00000 -0.02848 0.00000 0.00000 0.00143 15 5D+1 0.00000 0.00000 0.02602 0.00000 0.00000 16 5D-1 0.00330 0.00000 0.00000 0.02602 0.00000 17 5D+2 -0.01826 0.00000 0.00000 -0.01976 0.00000 18 5D-2 0.00000 0.00000 -0.01976 0.00000 0.00000 19 2 C 1S 0.00000 0.00948 0.00000 0.00000 -0.03025 20 2S 0.00000 0.01621 0.00000 0.00000 -0.04803 21 2PX 0.00000 0.00000 -0.13497 0.00000 0.00000 22 2PY 0.13314 0.00000 0.00000 -0.13497 0.00000 23 2PZ 0.00000 -0.17320 0.00000 0.00000 -0.04673 24 3S 0.00000 -0.05024 0.00000 0.00000 0.03846 25 3PX 0.00000 0.00000 -0.21193 0.00000 0.00000 26 3PY 0.21362 0.00000 0.00000 -0.21193 0.00000 27 3PZ 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0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 0.17546 57 3S 0.05402 0.03107 58 4PX 0.00000 0.00000 0.00099 59 4PY 0.00000 0.00000 0.00000 0.00049 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00038 61 7 H 1S -0.00052 -0.00178 0.00000 0.00006 0.00000 62 2S -0.00400 -0.00720 -0.00003 0.00056 0.00000 63 3S -0.00720 -0.00603 -0.00012 0.00017 0.00000 64 4PX 0.00030 0.00014 0.00000 0.00001 0.00000 65 4PY 0.00023 -0.00009 0.00002 0.00005 0.00000 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00052 -0.00178 0.00006 0.00000 0.00000 68 2S -0.00400 -0.00720 0.00053 0.00000 0.00000 69 3S -0.00720 -0.00603 0.00006 0.00000 0.00000 70 4PX 0.00053 0.00006 0.00009 0.00000 0.00000 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 7 H 1S 0.07454 62 2S 0.08065 0.17546 63 3S 0.01626 0.05402 0.03107 64 4PX 0.00000 0.00000 0.00000 0.00023 65 4PY 0.00000 0.00000 0.00000 0.00000 0.00125 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00001 -0.00052 -0.00178 0.00003 0.00003 68 2S -0.00052 -0.00400 -0.00720 0.00030 0.00023 69 3S -0.00178 -0.00720 -0.00603 0.00014 -0.00009 70 4PX 0.00000 -0.00003 -0.00012 0.00000 0.00002 71 4PY 0.00006 0.00056 0.00017 0.00001 0.00005 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PZ 0.00038 67 8 H 1S 0.00000 0.07454 68 2S 0.00000 0.08065 0.17546 69 3S 0.00000 0.01626 0.05402 0.03107 70 4PX 0.00000 0.00000 0.00000 0.00000 0.00099 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 71 4PY 0.00049 72 4PZ 0.00000 0.00038 Gross orbital populations: 1 1 1 C 1S 1.10319 2 2S 0.89128 3 2PX 0.20069 4 2PY 0.20069 5 2PZ 0.18921 6 3S 0.70668 7 3PX 0.51979 8 3PY 0.51979 9 3PZ 0.51941 10 4S 0.48289 11 4PX 0.32831 12 4PY 0.32831 13 4PZ 0.22845 14 5D 0 0.01586 15 5D+1 0.01138 16 5D-1 0.01138 17 5D+2 0.00987 18 5D-2 0.00987 19 2 C 1S 1.10319 20 2S 0.89128 21 2PX 0.20069 22 2PY 0.20069 23 2PZ 0.18921 24 3S 0.70668 25 3PX 0.51979 26 3PY 0.51979 27 3PZ 0.51941 28 4S 0.48289 29 4PX 0.32831 30 4PY 0.32831 31 4PZ 0.22845 32 5D 0 0.01586 33 5D+1 0.01138 34 5D-1 0.01138 35 5D+2 0.00987 36 5D-2 0.00987 37 3 H 1S 0.26706 38 2S 0.51582 39 3S 0.10043 40 4PX 0.00439 41 4PY 0.01434 42 4PZ 0.00561 43 4 H 1S 0.26706 44 2S 0.51582 45 3S 0.10043 46 4PX 0.01185 47 4PY 0.00688 48 4PZ 0.00561 49 5 H 1S 0.26706 50 2S 0.51582 51 3S 0.10043 52 4PX 0.01185 53 4PY 0.00688 54 4PZ 0.00561 55 6 H 1S 0.26706 56 2S 0.51582 57 3S 0.10043 58 4PX 0.01185 59 4PY 0.00688 60 4PZ 0.00561 61 7 H 1S 0.26706 62 2S 0.51582 63 3S 0.10043 64 4PX 0.00439 65 4PY 0.01434 66 4PZ 0.00561 67 8 H 1S 0.26706 68 2S 0.51582 69 3S 0.10043 70 4PX 0.01185 71 4PY 0.00688 72 4PZ 0.00561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815531 0.317575 0.418745 0.418745 0.418745 -0.037432 2 C 0.317575 4.815531 -0.037432 -0.037432 -0.037432 0.418745 3 H 0.418745 -0.037432 0.584781 -0.027644 -0.027644 0.004264 4 H 0.418745 -0.037432 -0.027644 0.584781 -0.027644 -0.011682 5 H 0.418745 -0.037432 -0.027644 -0.027644 0.584781 0.004264 6 H -0.037432 0.418745 0.004264 -0.011682 0.004264 0.584781 7 H -0.037432 0.418745 -0.011682 0.004264 0.004264 -0.027644 8 H -0.037432 0.418745 0.004264 0.004264 -0.011682 -0.027644 7 8 1 C -0.037432 -0.037432 2 C 0.418745 0.418745 3 H -0.011682 0.004264 4 H 0.004264 0.004264 5 H 0.004264 -0.011682 6 H -0.027644 -0.027644 7 H 0.584781 -0.027644 8 H -0.027644 0.584781 Mulliken atomic charges: 1 1 C -0.277047 2 C -0.277047 3 H 0.092349 4 H 0.092349 5 H 0.092349 6 H 0.092349 7 H 0.092349 8 H 0.092349 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 110.9838 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= -14.9578 YY= -14.9578 ZZ= -15.6825 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2416 YY= 0.2416 ZZ= -0.4831 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0526 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.0526 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.3646 YYYY= -29.3646 ZZZZ= -96.6348 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7882 XXZZ= -19.9513 YYZZ= -19.9513 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.204201705784D+01 E-N=-2.678334332805D+02 KE= 7.915272449877D+01 Symmetry A1 KE= 3.871690290873D+01 Symmetry A2 KE= 2.073069868193D+00 Symmetry B1 KE= 1.776897036053D+00 Symmetry B2 KE= 3.658585468580D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -11.21256 16.01993 2 (A2")--O -11.21200 16.02714 3 (A1')--O -1.01334 1.25814 4 (A2")--O -0.84345 1.22925 5 (E')--O -0.59476 0.88845 6 (E')--O -0.59476 0.88845 7 (A1')--O -0.50794 1.19193 8 (E")--O -0.48473 1.03653 9 (E")--O -0.48473 1.03653 10 (A1')--V 0.15885 0.45077 11 (A2")--V 0.19759 0.50966 12 (E')--V 0.20658 0.46396 13 (E')--V 0.20658 0.46396 14 (E")--V 0.27848 0.51541 15 (E")--V 0.27848 0.51541 16 (A2")--V 0.38945 0.98974 17 (E')--V 0.43048 0.79775 18 (E')--V 0.43048 0.79775 19 (A1')--V 0.48197 0.83381 20 (E")--V 0.54034 0.81288 21 (E")--V 0.54034 0.81288 22 (A2")--V 0.76754 2.33798 23 (A1')--V 0.78486 1.75410 24 (E')--V 0.78824 1.70807 25 (E')--V 0.78824 1.70807 26 (E")--V 0.83521 1.93671 27 (E")--V 0.83521 1.93671 28 (A2")--V 0.84514 2.06676 29 (A1')--V 0.93327 1.99002 30 (A2")--V 1.12595 1.87996 31 (E')--V 1.15090 1.71785 32 (E')--V 1.15090 1.71785 33 (E")--V 1.52649 1.97435 34 (E")--V 1.52649 1.97435 35 (E')--V 1.68876 2.35572 36 (E')--V 1.68876 2.35572 37 (A2')--V 1.73594 2.09421 38 (A1")--V 1.74274 2.10114 39 (A1')--V 1.75501 2.43495 40 (E")--V 1.80649 2.38825 41 (E")--V 1.80649 2.38825 42 (E')--V 1.92264 2.28413 43 (E')--V 1.92264 2.28413 44 (A2")--V 1.99342 3.02174 45 (E")--V 2.17353 3.00002 46 (E")--V 2.17353 3.00002 47 (E')--V 2.35160 2.99325 48 (E')--V 2.35160 2.99325 49 (A2")--V 2.35574 3.35879 50 (A1')--V 2.36305 2.94957 51 (E')--V 2.62367 3.59423 52 (E')--V 2.62367 3.59423 53 (A1')--V 2.62990 4.25571 54 (E")--V 2.71167 3.53124 55 (E")--V 2.71167 3.53124 56 (A2")--V 2.78863 4.46655 57 (E')--V 2.84689 4.89988 58 (E')--V 2.84689 4.89988 59 (E")--V 2.86612 3.46418 60 (E")--V 2.86612 3.46418 61 (A1')--V 2.99700 4.45940 62 (E")--V 3.05916 4.97609 63 (E")--V 3.05916 4.97609 64 (A2")--V 3.27322 4.34565 65 (A1')--V 3.45891 6.58504 66 (E')--V 4.02029 6.16485 67 (E')--V 4.02029 6.16485 68 (E")--V 4.38953 6.72731 69 (E")--V 4.38953 6.72731 70 (A2")--V 4.64455 7.34834 71 (A2")--V 25.05709 60.39075 72 (A1')--V 25.10778 60.47573 Total kinetic energy from orbitals= 7.915272449877D+01 Final structure in terms of initial Z-matrix: C C,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 Variables: B1=1.54252828 B2=1.09210934 B3=1.09210934 B4=1.09210934 B5=1.09210934 B6=1.09210934 B7=1.09210934 A1=111.60603568 A2=111.60603568 A3=111.60603568 A4=111.60603568 A5=111.60603568 A6=111.60603568 D1=120. D2=-120. D3=-120. D4=0. D5=120. 1|1|UNPC-UNK|FOpt|RMP2-FC|6-311G(d,p)|C2H6|PCUSER|11-Feb-2009|0||# opt mp2/6-311g(d,p) geom=connectivity pop=full||Ethane_Eclipsed_Opt||0,1| C,0.,0.,0.008071917|C,0.,0.,1.550600193|H,1.0153752275,0.,-0.394067309 6|H,-0.5076876137,-0.8793407414,-0.3940673096|H,-0.5076876137,0.879340 7414,-0.3940673096|H,-0.5076876137,-0.8793407414,1.9527394196|H,1.0153 752275,0.,1.9527394196|H,-0.5076876137,0.8793407414,1.9527394196||Vers ion=IA32W-G03RevE.01|State=1-A1'|HF=-79.2466147|MP2=-79.5657911|RMSD=2 .517e-009|RMSF=1.696e-004|Thermal=0.|Dipole=0.,0.,0.|PG=D03H [C3(C1.C1 ),3SGV(H2)]||@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 11 11:47:28 2009.