Entering Link 1 = C:\G03W\l1.exe PID= 808. 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 15-Feb-2011 ****************************************** --------------------------------------------- # opt=(calcfc,ts) rhf/6-31g geom=connectivity --------------------------------------------- 1/5=1,10=4,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20644 1.0699 0.1784 C 0. 1.38977 -0.41391 C -1.20644 1.0699 0.1784 C -1.20644 -1.0699 0.1784 C 0. -1.38977 -0.41391 C 1.20644 -1.0699 0.1784 H 2.12396 1.27638 -0.34012 H 0. 1.56677 -1.47561 H 0. -1.56677 -1.47561 H 1.28152 -1.09632 1.24926 H 2.12396 -1.27638 -0.34012 H 1.28152 1.09632 1.24926 H -2.12396 1.27638 -0.34012 H -1.28152 1.09632 1.24926 H -1.28152 -1.09632 1.24926 H -2.12396 -1.27638 -0.34012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1398 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4176 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.5721 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0738 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.7795 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0738 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4176 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.5721 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.5721 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4176 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0738 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.5721 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0738 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4176 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6406 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8759 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6468 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6793 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4497 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4497 calculate D2E/DX2 analytically ! ! A7 A(2,3,13) 119.6406 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 118.8759 calculate D2E/DX2 analytically ! ! A9 A(13,3,14) 114.6468 calculate D2E/DX2 analytically ! ! A10 A(5,4,15) 118.8759 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 119.6406 calculate D2E/DX2 analytically ! ! A12 A(15,4,16) 114.6468 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6793 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.4497 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.4497 calculate D2E/DX2 analytically ! ! A16 A(5,6,10) 118.8759 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 119.6406 calculate D2E/DX2 analytically ! ! A18 A(10,6,11) 114.6468 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.025 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4399 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4631 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9518 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,13) -176.025 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,14) 34.4631 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,13) -17.4399 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,14) -166.9518 calculate D2E/DX2 analytically ! ! D9 D(15,4,5,6) -34.4631 calculate D2E/DX2 analytically ! ! D10 D(15,4,5,9) 166.9518 calculate D2E/DX2 analytically ! ! D11 D(16,4,5,6) 176.025 calculate D2E/DX2 analytically ! ! D12 D(16,4,5,9) 17.4399 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,10) 34.4631 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,11) -176.025 calculate D2E/DX2 analytically ! ! D15 D(9,5,6,10) -166.9518 calculate D2E/DX2 analytically ! ! D16 D(9,5,6,11) -17.4399 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 69 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206437 1.069899 0.178399 2 6 0 0.000000 1.389767 -0.413908 3 6 0 -1.206437 1.069899 0.178399 4 6 0 -1.206437 -1.069899 0.178399 5 6 0 0.000000 -1.389767 -0.413908 6 6 0 1.206437 -1.069899 0.178399 7 1 0 2.123960 1.276380 -0.340118 8 1 0 0.000000 1.566768 -1.475611 9 1 0 0.000000 -1.566768 -1.475611 10 1 0 1.281518 -1.096322 1.249255 11 1 0 2.123960 -1.276380 -0.340118 12 1 0 1.281518 1.096322 1.249255 13 1 0 -2.123960 1.276380 -0.340118 14 1 0 -1.281518 1.096322 1.249255 15 1 0 -1.281518 -1.096322 1.249255 16 1 0 -2.123960 -1.276380 -0.340118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381533 0.000000 3 C 2.412874 1.381533 0.000000 4 C 3.225011 2.802905 2.139798 0.000000 5 C 2.802905 2.779534 2.802905 1.381533 0.000000 6 C 2.139798 2.802905 3.225011 2.412874 1.381533 7 H 1.073938 2.128264 3.376839 4.106754 3.409544 8 H 2.106684 1.076356 2.106684 3.338151 3.141387 9 H 3.338151 3.141387 3.338151 2.106684 1.076356 10 H 2.417619 3.254080 3.468309 2.708754 2.120026 11 H 2.572107 3.409544 4.106754 3.376839 2.128264 12 H 1.073810 2.120026 2.708754 3.468309 3.254080 13 H 3.376839 2.128264 1.073938 2.572107 3.409544 14 H 2.708754 2.120026 1.073810 2.417619 3.254080 15 H 3.468309 3.254080 2.417619 1.073810 2.120026 16 H 4.106754 3.409544 2.572107 1.073938 2.128264 6 7 8 9 10 6 C 0.000000 7 H 2.572107 0.000000 8 H 3.338151 2.425876 0.000000 9 H 2.106684 3.726129 3.133536 0.000000 10 H 1.073810 2.977504 4.019855 3.047704 0.000000 11 H 1.073938 2.552760 3.726129 2.425876 1.807826 12 H 2.417619 1.807826 3.047704 4.019855 2.192644 13 H 4.106754 4.247920 2.425876 3.726129 4.444446 14 H 3.468309 3.762420 3.047704 4.019855 3.372957 15 H 2.708754 4.444446 4.019855 3.047704 2.563036 16 H 3.376839 4.955947 3.726129 2.425876 3.762420 11 12 13 14 15 11 H 0.000000 12 H 2.977504 0.000000 13 H 4.955947 3.762420 0.000000 14 H 4.444446 2.563036 1.807826 0.000000 15 H 3.762420 3.372957 2.977504 2.192644 0.000000 16 H 4.247920 4.444446 2.552760 2.977504 1.807826 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.206437 1.069899 0.178399 2 6 0 0.000000 1.389767 -0.413908 3 6 0 -1.206437 1.069899 0.178399 4 6 0 -1.206437 -1.069899 0.178399 5 6 0 0.000000 -1.389767 -0.413908 6 6 0 1.206437 -1.069899 0.178399 7 1 0 2.123960 1.276380 -0.340118 8 1 0 0.000000 1.566768 -1.475611 9 1 0 0.000000 -1.566768 -1.475611 10 1 0 1.281518 -1.096322 1.249255 11 1 0 2.123960 -1.276380 -0.340118 12 1 0 1.281518 1.096322 1.249255 13 1 0 -2.123960 1.276380 -0.340118 14 1 0 -1.281518 1.096322 1.249255 15 1 0 -1.281518 -1.096322 1.249255 16 1 0 -2.123960 -1.276380 -0.340118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345606 3.7591170 2.3801513 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8340618455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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= 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 (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -232.796215517 A.U. after 11 cycles Convg = 0.3295D-08 -V/T = 1.9983 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652566. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 7 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.82D-15 Conv= 1.00D-12. Inverted reduced A of dimension 101 with in-core refinement. Isotropic polarizability for W= 0.000000 65.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.22994 -11.22992 -11.22987 -11.22984 -11.21279 Alpha occ. eigenvalues -- -11.21274 -1.09561 -1.04184 -0.94728 -0.87996 Alpha occ. eigenvalues -- -0.77818 -0.72699 -0.66362 -0.62641 -0.61176 Alpha occ. eigenvalues -- -0.56374 -0.54057 -0.52217 -0.50456 -0.48331 Alpha occ. eigenvalues -- -0.47770 -0.31213 -0.28985 Alpha virt. eigenvalues -- 0.14042 0.16520 0.23555 0.25938 0.27395 Alpha virt. eigenvalues -- 0.29171 0.31449 0.32435 0.33474 0.35345 Alpha virt. eigenvalues -- 0.37065 0.39141 0.39769 0.42328 0.49506 Alpha virt. eigenvalues -- 0.53819 0.59472 0.68937 0.73204 0.77802 Alpha virt. eigenvalues -- 0.77977 0.80388 0.82027 0.86167 0.86236 Alpha virt. eigenvalues -- 0.89210 0.91639 0.94844 1.00813 1.00829 Alpha virt. eigenvalues -- 1.06034 1.07968 1.13562 1.17672 1.17811 Alpha virt. eigenvalues -- 1.19805 1.20705 1.24087 1.24793 1.24970 Alpha virt. eigenvalues -- 1.26227 1.28239 1.29372 1.36900 1.41496 Alpha virt. eigenvalues -- 1.43804 1.53162 1.62412 1.72181 1.97690 Alpha virt. eigenvalues -- 2.10570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.175791 0.500887 -0.069362 -0.030891 -0.039767 0.110829 2 C 0.500887 5.014568 0.500887 -0.039767 -0.083103 -0.039767 3 C -0.069362 0.500887 5.175791 0.110829 -0.039767 -0.030891 4 C -0.030891 -0.039767 0.110829 5.175791 0.500887 -0.069362 5 C -0.039767 -0.083103 -0.039767 0.500887 5.014568 0.500887 6 C 0.110829 -0.039767 -0.030891 -0.069362 0.500887 5.175791 7 H 0.392073 -0.036077 0.004045 0.000274 0.000290 -0.011910 8 H -0.043872 0.405927 -0.043872 0.000552 -0.000599 0.000552 9 H 0.000552 -0.000599 0.000552 -0.043872 0.405927 -0.043872 10 H -0.020116 -0.000606 0.000910 -0.001286 -0.049298 0.401448 11 H -0.011910 0.000290 0.000274 0.004045 -0.036077 0.392073 12 H 0.401448 -0.049298 -0.001286 0.000910 -0.000606 -0.020116 13 H 0.004045 -0.036077 0.392073 -0.011910 0.000290 0.000274 14 H -0.001286 -0.049298 0.401448 -0.020116 -0.000606 0.000910 15 H 0.000910 -0.000606 -0.020116 0.401448 -0.049298 -0.001286 16 H 0.000274 0.000290 -0.011910 0.392073 -0.036077 0.004045 7 8 9 10 11 12 1 C 0.392073 -0.043872 0.000552 -0.020116 -0.011910 0.401448 2 C -0.036077 0.405927 -0.000599 -0.000606 0.000290 -0.049298 3 C 0.004045 -0.043872 0.000552 0.000910 0.000274 -0.001286 4 C 0.000274 0.000552 -0.043872 -0.001286 0.004045 0.000910 5 C 0.000290 -0.000599 0.405927 -0.049298 -0.036077 -0.000606 6 C -0.011910 0.000552 -0.043872 0.401448 0.392073 -0.020116 7 H 0.517447 -0.003559 -0.000004 0.000574 -0.000817 -0.028665 8 H -0.003559 0.525467 0.000029 -0.000018 -0.000004 0.003315 9 H -0.000004 0.000029 0.525467 0.003315 -0.003559 -0.000018 10 H 0.000574 -0.000018 0.003315 0.527008 -0.028665 -0.003800 11 H -0.000817 -0.000004 -0.003559 -0.028665 0.517447 0.000574 12 H -0.028665 0.003315 -0.000018 -0.003800 0.000574 0.527008 13 H -0.000139 -0.003559 -0.000004 -0.000013 -0.000002 -0.000026 14 H -0.000026 0.003315 -0.000018 -0.000133 -0.000013 0.001957 15 H -0.000013 -0.000018 0.003315 0.001957 -0.000026 -0.000133 16 H -0.000002 -0.000004 -0.003559 -0.000026 -0.000139 -0.000013 13 14 15 16 1 C 0.004045 -0.001286 0.000910 0.000274 2 C -0.036077 -0.049298 -0.000606 0.000290 3 C 0.392073 0.401448 -0.020116 -0.011910 4 C -0.011910 -0.020116 0.401448 0.392073 5 C 0.000290 -0.000606 -0.049298 -0.036077 6 C 0.000274 0.000910 -0.001286 0.004045 7 H -0.000139 -0.000026 -0.000013 -0.000002 8 H -0.003559 0.003315 -0.000018 -0.000004 9 H -0.000004 -0.000018 0.003315 -0.003559 10 H -0.000013 -0.000133 0.001957 -0.000026 11 H -0.000002 -0.000013 -0.000026 -0.000139 12 H -0.000026 0.001957 -0.000133 -0.000013 13 H 0.517447 -0.028665 0.000574 -0.000817 14 H -0.028665 0.527008 -0.003800 0.000574 15 H 0.000574 -0.003800 0.527008 -0.028665 16 H -0.000817 0.000574 -0.028665 0.517447 Mulliken atomic charges: 1 1 C -0.369605 2 C -0.087653 3 C -0.369605 4 C -0.369605 5 C -0.087653 6 C -0.369605 7 H 0.166509 8 H 0.156349 9 H 0.156349 10 H 0.168749 11 H 0.166509 12 H 0.168749 13 H 0.166509 14 H 0.168749 15 H 0.168749 16 H 0.166509 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034348 2 C 0.068695 3 C -0.034348 4 C -0.034348 5 C 0.068695 6 C -0.034348 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.077695 2 C -0.155999 3 C 0.077695 4 C 0.077697 5 C -0.155999 6 C 0.077696 7 H -0.002428 8 H 0.013460 9 H 0.013458 10 H -0.003999 11 H -0.002427 12 H -0.003997 13 H -0.002429 14 H -0.003996 15 H -0.003998 16 H -0.002427 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.071270 2 C -0.142539 3 C 0.071269 4 C 0.071272 5 C -0.142541 6 C 0.071270 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1474 Tot= 0.1474 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8612 YY= -44.6840 ZZ= -36.0995 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0204 YY= -5.8024 ZZ= 2.7821 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1905 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3309 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.0606 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.4916 YYYY= -434.1776 ZZZZ= -92.8650 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.8702 XXZZ= -69.1750 YYZZ= -76.9238 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288340618455D+02 E-N=-9.996209108172D+02 KE= 2.331818930118D+02 Symmetry A1 KE= 7.508488285737D+01 Symmetry A2 KE= 4.004375082875D+01 Symmetry B1 KE= 4.142474081537D+01 Symmetry B2 KE= 7.662851851035D+01 Exact polarizability: 76.979 0.000 68.238 0.000 0.000 52.582 Approx polarizability: 75.577 0.000 63.940 0.000 0.000 49.340 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003865866 0.003650724 0.000701289 2 6 0.000000000 0.004541586 -0.002397525 3 6 -0.003865866 0.003650724 0.000701289 4 6 -0.003865866 -0.003650724 0.000701289 5 6 0.000000000 -0.004541586 -0.002397525 6 6 0.003865866 -0.003650724 0.000701289 7 1 0.000354963 0.000435581 0.000316585 8 1 0.000000000 0.000595424 -0.000454229 9 1 0.000000000 -0.000595424 -0.000454229 10 1 0.000735230 0.000015652 0.000408003 11 1 0.000354963 -0.000435581 0.000316585 12 1 0.000735230 -0.000015652 0.000408003 13 1 -0.000354963 0.000435581 0.000316585 14 1 -0.000735230 -0.000015652 0.000408003 15 1 -0.000735230 0.000015652 0.000408003 16 1 -0.000354963 -0.000435581 0.000316585 ------------------------------------------------------------------- Cartesian Forces: Max 0.004541586 RMS 0.001900773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005075455 RMS 0.001620401 Search for a saddle point. Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05172 0.00852 0.02236 0.02305 0.02367 Eigenvalues --- 0.02399 0.02516 0.02792 0.03171 0.03210 Eigenvalues --- 0.03256 0.03550 0.03660 0.04580 0.05456 Eigenvalues --- 0.11097 0.11447 0.11500 0.11970 0.12645 Eigenvalues --- 0.13617 0.13695 0.13860 0.16309 0.17173 Eigenvalues --- 0.21032 0.22017 0.26474 0.36823 0.37000 Eigenvalues --- 0.38209 0.39148 0.39183 0.39253 0.40377 Eigenvalues --- 0.40677 0.40775 0.42557 0.49092 0.57004 Eigenvalues --- 0.57169 0.607011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13038 0.39229 -0.01672 0.08886 0.20605 R6 R7 R8 R9 R10 1 -0.01094 0.13038 0.00000 0.00000 -0.39229 R11 R12 R13 R14 R15 1 0.01672 0.01094 -0.08886 -0.20605 0.13038 R16 R17 R18 R19 R20 1 -0.20605 -0.08886 0.01094 0.01672 -0.13038 R21 R22 R23 R24 R25 1 0.00000 0.20605 -0.01094 -0.01672 0.08886 A1 A2 A3 A4 A5 1 0.06706 0.05921 0.02177 0.00000 0.01360 A6 A7 A8 A9 A10 1 -0.01360 -0.06706 -0.05921 -0.02177 -0.05921 A11 A12 A13 A14 A15 1 -0.06706 -0.02177 0.00000 -0.01360 0.01360 A16 A17 A18 D1 D2 1 0.05921 0.06706 0.02177 -0.15380 -0.15103 D3 D4 D5 D6 D7 1 0.15701 0.15978 -0.15380 0.15701 -0.15103 D8 D9 D10 D11 D12 1 0.15978 -0.15701 -0.15978 0.15380 0.15103 D13 D14 D15 D16 1 -0.15701 0.15380 -0.15978 0.15103 RFO step: Lambda0=0.000000000D+00 Lambda=-1.77863278D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.891 Iteration 1 RMS(Cart)= 0.02685139 RMS(Int)= 0.00019175 Iteration 2 RMS(Cart)= 0.00016072 RMS(Int)= 0.00008130 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 0.00508 0.00000 0.00491 0.00491 2.61563 R2 4.04363 0.00192 0.00000 0.10863 0.10855 4.15218 R3 2.02945 -0.00057 0.00000 -0.00023 -0.00024 2.02920 R4 4.56864 0.00012 0.00000 0.05826 0.05827 4.62691 R5 4.86058 0.00139 0.00000 0.09843 0.09846 4.95903 R6 2.02921 0.00040 0.00000 0.00010 0.00010 2.02930 R7 2.61072 0.00508 0.00000 0.00491 0.00491 2.61563 R8 5.25256 0.00396 0.00000 0.08297 0.08299 5.33554 R9 2.03402 0.00055 0.00000 0.00109 0.00109 2.03511 R10 4.04363 0.00192 0.00000 0.10863 0.10855 4.15218 R11 2.02945 -0.00057 0.00000 -0.00023 -0.00024 2.02920 R12 2.02921 0.00040 0.00000 0.00010 0.00010 2.02930 R13 4.56864 0.00012 0.00000 0.05826 0.05827 4.62691 R14 4.86058 0.00139 0.00000 0.09843 0.09846 4.95903 R15 2.61072 0.00508 0.00000 0.00491 0.00491 2.61563 R16 4.86058 0.00139 0.00000 0.09843 0.09846 4.95903 R17 4.56864 0.00012 0.00000 0.05826 0.05827 4.62691 R18 2.02921 0.00040 0.00000 0.00010 0.00010 2.02930 R19 2.02945 -0.00057 0.00000 -0.00023 -0.00024 2.02920 R20 2.61072 0.00508 0.00000 0.00491 0.00491 2.61563 R21 2.03402 0.00055 0.00000 0.00109 0.00109 2.03511 R22 4.86058 0.00139 0.00000 0.09843 0.09846 4.95903 R23 2.02921 0.00040 0.00000 0.00010 0.00010 2.02930 R24 2.02945 -0.00057 0.00000 -0.00023 -0.00024 2.02920 R25 4.56864 0.00012 0.00000 0.05826 0.05827 4.62691 A1 2.08812 0.00066 0.00000 0.00357 0.00345 2.09157 A2 2.07478 0.00069 0.00000 0.00931 0.00918 2.08395 A3 2.00096 -0.00086 0.00000 0.00092 0.00076 2.00173 A4 2.12371 0.00172 0.00000 0.01238 0.01225 2.13596 A5 2.04988 -0.00081 0.00000 -0.00160 -0.00173 2.04816 A6 2.04988 -0.00081 0.00000 -0.00160 -0.00173 2.04816 A7 2.08812 0.00066 0.00000 0.00357 0.00345 2.09157 A8 2.07478 0.00069 0.00000 0.00931 0.00918 2.08395 A9 2.00096 -0.00086 0.00000 0.00092 0.00076 2.00173 A10 2.07478 0.00069 0.00000 0.00931 0.00918 2.08395 A11 2.08812 0.00066 0.00000 0.00357 0.00345 2.09157 A12 2.00096 -0.00086 0.00000 0.00092 0.00076 2.00173 A13 2.12371 0.00172 0.00000 0.01238 0.01225 2.13596 A14 2.04988 -0.00081 0.00000 -0.00160 -0.00173 2.04816 A15 2.04988 -0.00081 0.00000 -0.00160 -0.00173 2.04816 A16 2.07478 0.00069 0.00000 0.00931 0.00918 2.08395 A17 2.08812 0.00066 0.00000 0.00357 0.00345 2.09157 A18 2.00096 -0.00086 0.00000 0.00092 0.00076 2.00173 D1 3.07222 -0.00058 0.00000 0.00209 0.00205 3.07426 D2 0.30438 -0.00068 0.00000 -0.02505 -0.02511 0.27927 D3 -0.60149 0.00017 0.00000 0.03077 0.03082 -0.57068 D4 2.91386 0.00007 0.00000 0.00363 0.00366 2.91752 D5 -3.07222 0.00058 0.00000 -0.00209 -0.00205 -3.07426 D6 0.60149 -0.00017 0.00000 -0.03077 -0.03082 0.57068 D7 -0.30438 0.00068 0.00000 0.02505 0.02511 -0.27927 D8 -2.91386 -0.00007 0.00000 -0.00363 -0.00366 -2.91752 D9 -0.60149 0.00017 0.00000 0.03077 0.03082 -0.57068 D10 2.91386 0.00007 0.00000 0.00363 0.00366 2.91752 D11 3.07222 -0.00058 0.00000 0.00209 0.00205 3.07426 D12 0.30438 -0.00068 0.00000 -0.02505 -0.02511 0.27927 D13 0.60149 -0.00017 0.00000 -0.03077 -0.03082 0.57068 D14 -3.07222 0.00058 0.00000 -0.00209 -0.00205 -3.07426 D15 -2.91386 -0.00007 0.00000 -0.00363 -0.00366 -2.91752 D16 -0.30438 0.00068 0.00000 0.02505 0.02511 -0.27927 Item Value Threshold Converged? Maximum Force 0.005075 0.000450 NO RMS Force 0.001620 0.000300 NO Maximum Displacement 0.075597 0.001800 NO RMS Displacement 0.026868 0.001200 NO Predicted change in Energy=-9.587829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212814 1.098621 0.177930 2 6 0 0.000000 1.411724 -0.411024 3 6 0 -1.212814 1.098621 0.177930 4 6 0 -1.212814 -1.098621 0.177930 5 6 0 0.000000 -1.411724 -0.411024 6 6 0 1.212814 -1.098621 0.177930 7 1 0 2.128811 1.304681 -0.343177 8 1 0 0.000000 1.606772 -1.470146 9 1 0 0.000000 -1.606772 -1.470146 10 1 0 1.295357 -1.101782 1.248609 11 1 0 2.128811 -1.304681 -0.343177 12 1 0 1.295357 1.101782 1.248609 13 1 0 -2.128811 1.304681 -0.343177 14 1 0 -1.295357 1.101782 1.248609 15 1 0 -1.295357 -1.101782 1.248609 16 1 0 -2.128811 -1.304681 -0.343177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384131 0.000000 3 C 2.425627 1.384131 0.000000 4 C 3.272848 2.849494 2.197241 0.000000 5 C 2.849494 2.823449 2.849494 1.384131 0.000000 6 C 2.197241 2.849494 3.272848 2.425627 1.384131 7 H 1.073809 2.132580 3.388284 4.148960 3.451854 8 H 2.108385 1.076932 2.108385 3.392082 3.198915 9 H 3.392082 3.198915 3.392082 2.108385 1.076932 10 H 2.448456 3.278726 3.504146 2.727138 2.128002 11 H 2.624207 3.451854 4.148960 3.388284 2.132580 12 H 1.073861 2.128002 2.727138 3.504146 3.278726 13 H 3.388284 2.132580 1.073809 2.624207 3.451854 14 H 2.727138 2.128002 1.073861 2.448456 3.278726 15 H 3.504146 3.278726 2.448456 1.073861 2.128002 16 H 4.148960 3.451854 2.624207 1.073809 2.132580 6 7 8 9 10 6 C 0.000000 7 H 2.624207 0.000000 8 H 3.392082 2.427582 0.000000 9 H 2.108385 3.778684 3.213544 0.000000 10 H 1.073861 3.003247 4.050412 3.053619 0.000000 11 H 1.073809 2.609362 3.778684 2.427582 1.808203 12 H 2.448456 1.808203 3.053619 4.050412 2.203563 13 H 4.148960 4.257622 2.427582 3.778684 4.477697 14 H 3.504146 3.781518 3.053619 4.050412 3.401100 15 H 2.727138 4.477697 4.050412 3.053619 2.590713 16 H 3.388284 4.993607 3.778684 2.427582 3.781518 11 12 13 14 15 11 H 0.000000 12 H 3.003247 0.000000 13 H 4.993607 3.781518 0.000000 14 H 4.477697 2.590713 1.808203 0.000000 15 H 3.781518 3.401100 3.003247 2.203563 0.000000 16 H 4.257622 4.477697 2.609362 3.003247 1.808203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.212814 1.098621 0.177507 2 6 0 0.000000 1.411724 -0.411447 3 6 0 -1.212814 1.098621 0.177507 4 6 0 -1.212814 -1.098621 0.177507 5 6 0 0.000000 -1.411724 -0.411447 6 6 0 1.212814 -1.098621 0.177507 7 1 0 2.128811 1.304681 -0.343601 8 1 0 0.000000 1.606772 -1.470569 9 1 0 0.000000 -1.606772 -1.470569 10 1 0 1.295357 -1.101782 1.248186 11 1 0 2.128811 -1.304681 -0.343601 12 1 0 1.295357 1.101782 1.248186 13 1 0 -2.128811 1.304681 -0.343601 14 1 0 -1.295357 1.101782 1.248186 15 1 0 -1.295357 -1.101782 1.248186 16 1 0 -2.128811 -1.304681 -0.343601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4993399 3.6251124 2.3144020 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9159910691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B2) (A2) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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= 4895732. SCF Done: E(RHF) = -232.797205561 A.U. after 9 cycles Convg = 0.9176D-08 -V/T = 1.9987 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468235 0.001179436 0.000096665 2 6 0.000000000 0.000838080 -0.000353634 3 6 -0.000468235 0.001179436 0.000096665 4 6 -0.000468235 -0.001179436 0.000096665 5 6 0.000000000 -0.000838080 -0.000353634 6 6 0.000468235 -0.001179436 0.000096665 7 1 0.000094187 0.000243800 0.000002137 8 1 0.000000000 0.000107211 -0.000046146 9 1 0.000000000 -0.000107211 -0.000046146 10 1 0.000086811 -0.000066806 0.000101089 11 1 0.000094187 -0.000243800 0.000002137 12 1 0.000086811 0.000066806 0.000101089 13 1 -0.000094187 0.000243800 0.000002137 14 1 -0.000086811 0.000066806 0.000101089 15 1 -0.000086811 -0.000066806 0.000101089 16 1 -0.000094187 -0.000243800 0.000002137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179436 RMS 0.000421379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000883416 RMS 0.000269043 Search for a saddle point. Step number 2 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.05172 0.00806 0.02236 0.02305 0.02367 Eigenvalues --- 0.02397 0.02516 0.02792 0.03170 0.03209 Eigenvalues --- 0.03253 0.03550 0.03634 0.04580 0.05401 Eigenvalues --- 0.11096 0.11444 0.11496 0.11970 0.12644 Eigenvalues --- 0.13616 0.13692 0.13859 0.16306 0.17172 Eigenvalues --- 0.21031 0.22016 0.26470 0.36822 0.36999 Eigenvalues --- 0.38202 0.39143 0.39183 0.39253 0.40376 Eigenvalues --- 0.40677 0.40771 0.42556 0.49090 0.57003 Eigenvalues --- 0.57169 0.606811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13042 0.39149 -0.01692 0.08882 0.20641 R6 R7 R8 R9 R10 1 -0.01091 0.13042 0.00000 0.00000 -0.39149 R11 R12 R13 R14 R15 1 0.01692 0.01091 -0.08882 -0.20641 0.13042 R16 R17 R18 R19 R20 1 -0.20641 -0.08882 0.01091 0.01692 -0.13042 R21 R22 R23 R24 R25 1 0.00000 0.20641 -0.01091 -0.01692 0.08882 A1 A2 A3 A4 A5 1 0.06433 0.05622 0.01840 0.00000 0.01370 A6 A7 A8 A9 A10 1 -0.01370 -0.06433 -0.05622 -0.01840 -0.05622 A11 A12 A13 A14 A15 1 -0.06433 -0.01840 0.00000 -0.01370 0.01370 A16 A17 A18 D1 D2 1 0.05622 0.06433 0.01840 -0.15463 -0.15207 D3 D4 D5 D6 D7 1 0.15777 0.16032 -0.15463 0.15777 -0.15207 D8 D9 D10 D11 D12 1 0.16032 -0.15777 -0.16032 0.15463 0.15207 D13 D14 D15 D16 1 -0.15777 0.15463 -0.16032 0.15207 RFO step: Lambda0=0.000000000D+00 Lambda=-1.72631649D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01040391 RMS(Int)= 0.00002737 Iteration 2 RMS(Cart)= 0.00002668 RMS(Int)= 0.00001455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61563 0.00066 0.00000 -0.00007 -0.00007 2.61555 R2 4.15218 0.00052 0.00000 0.04769 0.04768 4.19986 R3 2.02920 -0.00011 0.00000 0.00006 0.00006 2.02926 R4 4.62691 0.00012 0.00000 0.02938 0.02938 4.65629 R5 4.95903 0.00042 0.00000 0.04445 0.04445 5.00349 R6 2.02930 0.00005 0.00000 -0.00001 -0.00001 2.02929 R7 2.61563 0.00066 0.00000 -0.00007 -0.00007 2.61555 R8 5.33554 0.00088 0.00000 0.02675 0.02676 5.36230 R9 2.03511 0.00006 0.00000 0.00009 0.00009 2.03519 R10 4.15218 0.00052 0.00000 0.04769 0.04768 4.19986 R11 2.02920 -0.00011 0.00000 0.00006 0.00006 2.02926 R12 2.02930 0.00005 0.00000 -0.00001 -0.00001 2.02929 R13 4.62691 0.00012 0.00000 0.02938 0.02938 4.65629 R14 4.95903 0.00042 0.00000 0.04445 0.04445 5.00349 R15 2.61563 0.00066 0.00000 -0.00007 -0.00007 2.61555 R16 4.95903 0.00042 0.00000 0.04445 0.04445 5.00349 R17 4.62691 0.00012 0.00000 0.02938 0.02938 4.65629 R18 2.02930 0.00005 0.00000 -0.00001 -0.00001 2.02929 R19 2.02920 -0.00011 0.00000 0.00006 0.00006 2.02926 R20 2.61563 0.00066 0.00000 -0.00007 -0.00007 2.61555 R21 2.03511 0.00006 0.00000 0.00009 0.00009 2.03519 R22 4.95903 0.00042 0.00000 0.04445 0.04445 5.00349 R23 2.02930 0.00005 0.00000 -0.00001 -0.00001 2.02929 R24 2.02920 -0.00011 0.00000 0.00006 0.00006 2.02926 R25 4.62691 0.00012 0.00000 0.02938 0.02938 4.65629 A1 2.09157 0.00009 0.00000 0.00124 0.00122 2.09279 A2 2.08395 0.00009 0.00000 0.00260 0.00258 2.08653 A3 2.00173 -0.00010 0.00000 0.00150 0.00147 2.00320 A4 2.13596 0.00022 0.00000 0.00403 0.00400 2.13996 A5 2.04816 -0.00010 0.00000 -0.00002 -0.00005 2.04811 A6 2.04816 -0.00010 0.00000 -0.00002 -0.00005 2.04811 A7 2.09157 0.00009 0.00000 0.00124 0.00122 2.09279 A8 2.08395 0.00009 0.00000 0.00260 0.00258 2.08653 A9 2.00173 -0.00010 0.00000 0.00150 0.00147 2.00320 A10 2.08395 0.00009 0.00000 0.00260 0.00258 2.08653 A11 2.09157 0.00009 0.00000 0.00124 0.00122 2.09279 A12 2.00173 -0.00010 0.00000 0.00150 0.00147 2.00320 A13 2.13596 0.00022 0.00000 0.00403 0.00400 2.13996 A14 2.04816 -0.00010 0.00000 -0.00002 -0.00005 2.04811 A15 2.04816 -0.00010 0.00000 -0.00002 -0.00005 2.04811 A16 2.08395 0.00009 0.00000 0.00260 0.00258 2.08653 A17 2.09157 0.00009 0.00000 0.00124 0.00122 2.09279 A18 2.00173 -0.00010 0.00000 0.00150 0.00147 2.00320 D1 3.07426 -0.00009 0.00000 0.00470 0.00469 3.07895 D2 0.27927 -0.00012 0.00000 -0.00836 -0.00837 0.27090 D3 -0.57068 0.00006 0.00000 0.01691 0.01692 -0.55375 D4 2.91752 0.00002 0.00000 0.00385 0.00386 2.92138 D5 -3.07426 0.00009 0.00000 -0.00470 -0.00469 -3.07895 D6 0.57068 -0.00006 0.00000 -0.01691 -0.01692 0.55375 D7 -0.27927 0.00012 0.00000 0.00836 0.00837 -0.27090 D8 -2.91752 -0.00002 0.00000 -0.00385 -0.00386 -2.92138 D9 -0.57068 0.00006 0.00000 0.01691 0.01692 -0.55375 D10 2.91752 0.00002 0.00000 0.00385 0.00386 2.92138 D11 3.07426 -0.00009 0.00000 0.00470 0.00469 3.07895 D12 0.27927 -0.00012 0.00000 -0.00836 -0.00837 0.27090 D13 0.57068 -0.00006 0.00000 -0.01691 -0.01692 0.55375 D14 -3.07426 0.00009 0.00000 -0.00470 -0.00469 -3.07895 D15 -2.91752 -0.00002 0.00000 -0.00385 -0.00386 -2.92138 D16 -0.27927 0.00012 0.00000 0.00836 0.00837 -0.27090 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.024707 0.001800 NO RMS Displacement 0.010406 0.001200 NO Predicted change in Energy=-8.789293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214111 1.111235 0.177977 2 6 0 0.000000 1.418804 -0.411127 3 6 0 -1.214111 1.111235 0.177977 4 6 0 -1.214111 -1.111235 0.177977 5 6 0 0.000000 -1.418804 -0.411127 6 6 0 1.214111 -1.111235 0.177977 7 1 0 2.129840 1.317755 -0.343486 8 1 0 0.000000 1.618081 -1.469508 9 1 0 0.000000 -1.618081 -1.469508 10 1 0 1.297159 -1.106460 1.248604 11 1 0 2.129840 -1.317755 -0.343486 12 1 0 1.297159 1.106460 1.248604 13 1 0 -2.129840 1.317755 -0.343486 14 1 0 -1.297159 1.106460 1.248604 15 1 0 -1.297159 -1.106460 1.248604 16 1 0 -2.129840 -1.317755 -0.343486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384091 0.000000 3 C 2.428222 1.384091 0.000000 4 C 3.291753 2.867440 2.222471 0.000000 5 C 2.867440 2.837609 2.867440 1.384091 0.000000 6 C 2.222471 2.867440 3.291753 2.428222 1.384091 7 H 1.073840 2.133308 3.390661 4.165805 3.468365 8 H 2.108356 1.076977 2.108356 3.411369 3.216029 9 H 3.411369 3.216029 3.411369 2.108356 1.076977 10 H 2.464004 3.288509 3.517228 2.729971 2.129527 11 H 2.647731 3.468365 4.165805 3.390661 2.133308 12 H 1.073854 2.129527 2.729971 3.517228 3.288509 13 H 3.390661 2.133308 1.073840 2.647731 3.468365 14 H 2.729971 2.129527 1.073854 2.464004 3.288509 15 H 3.517228 3.288509 2.464004 1.073854 2.129527 16 H 4.165805 3.468365 2.647731 1.073840 2.133308 6 7 8 9 10 6 C 0.000000 7 H 2.647731 0.000000 8 H 3.411369 2.427826 0.000000 9 H 2.108356 3.797799 3.236162 0.000000 10 H 1.073854 3.017438 4.061265 3.054915 0.000000 11 H 1.073840 2.635511 3.797799 2.427826 1.809075 12 H 2.464004 1.809075 3.054915 4.061265 2.212921 13 H 4.165805 4.259680 2.427826 3.797799 4.489531 14 H 3.517228 3.784668 3.054915 4.061265 3.409912 15 H 2.729971 4.489531 4.061265 3.054915 2.594317 16 H 3.390661 5.009071 3.797799 2.427826 3.784668 11 12 13 14 15 11 H 0.000000 12 H 3.017438 0.000000 13 H 5.009071 3.784668 0.000000 14 H 4.489531 2.594317 1.809075 0.000000 15 H 3.784668 3.409912 3.017438 2.212921 0.000000 16 H 4.259680 4.489531 2.635511 3.017438 1.809075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.214111 1.111235 0.177556 2 6 0 0.000000 1.418804 -0.411548 3 6 0 -1.214111 1.111235 0.177556 4 6 0 -1.214111 -1.111235 0.177556 5 6 0 0.000000 -1.418804 -0.411548 6 6 0 1.214111 -1.111235 0.177556 7 1 0 2.129840 1.317755 -0.343907 8 1 0 0.000000 1.618081 -1.469929 9 1 0 0.000000 -1.618081 -1.469929 10 1 0 1.297159 -1.106460 1.248183 11 1 0 2.129840 -1.317755 -0.343907 12 1 0 1.297159 1.106460 1.248183 13 1 0 -2.129840 1.317755 -0.343907 14 1 0 -1.297159 1.106460 1.248183 15 1 0 -1.297159 -1.106460 1.248183 16 1 0 -2.129840 -1.317755 -0.343907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4918414 3.5720154 2.2906929 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2399330778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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= 4895732. SCF Done: E(RHF) = -232.797302493 A.U. after 9 cycles Convg = 0.2376D-08 -V/T = 1.9988 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041885 0.000124265 0.000007676 2 6 0.000000000 0.000173953 -0.000036516 3 6 -0.000041885 0.000124265 0.000007676 4 6 -0.000041885 -0.000124265 0.000007676 5 6 0.000000000 -0.000173953 -0.000036516 6 6 0.000041885 -0.000124265 0.000007676 7 1 -0.000002592 0.000050642 0.000004130 8 1 0.000000000 0.000000311 -0.000004742 9 1 0.000000000 -0.000000311 -0.000004742 10 1 -0.000001510 -0.000031332 0.000008823 11 1 -0.000002592 -0.000050642 0.000004130 12 1 -0.000001510 0.000031332 0.000008823 13 1 0.000002592 0.000050642 0.000004130 14 1 0.000001510 0.000031332 0.000008823 15 1 0.000001510 -0.000031332 0.000008823 16 1 0.000002592 -0.000050642 0.000004130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173953 RMS 0.000055312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141109 RMS 0.000031100 Search for a saddle point. Step number 3 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.05171 0.00726 0.02236 0.02305 0.02367 Eigenvalues --- 0.02396 0.02515 0.02791 0.03170 0.03209 Eigenvalues --- 0.03253 0.03550 0.03602 0.04579 0.05374 Eigenvalues --- 0.11096 0.11440 0.11487 0.11970 0.12643 Eigenvalues --- 0.13615 0.13689 0.13859 0.16303 0.17170 Eigenvalues --- 0.21029 0.22015 0.26466 0.36820 0.36998 Eigenvalues --- 0.38193 0.39138 0.39183 0.39253 0.40376 Eigenvalues --- 0.40677 0.40769 0.42556 0.49089 0.57001 Eigenvalues --- 0.57168 0.606651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13045 0.39108 -0.01706 0.08872 0.20667 R6 R7 R8 R9 R10 1 -0.01086 0.13045 0.00000 0.00000 -0.39108 R11 R12 R13 R14 R15 1 0.01706 0.01086 -0.08872 -0.20667 0.13045 R16 R17 R18 R19 R20 1 -0.20667 -0.08872 0.01086 0.01706 -0.13045 R21 R22 R23 R24 R25 1 0.00000 0.20667 -0.01086 -0.01706 0.08872 A1 A2 A3 A4 A5 1 0.06329 0.05498 0.01705 0.00000 0.01376 A6 A7 A8 A9 A10 1 -0.01376 -0.06329 -0.05498 -0.01705 -0.05498 A11 A12 A13 A14 A15 1 -0.06329 -0.01705 0.00000 -0.01376 0.01376 A16 A17 A18 D1 D2 1 0.05498 0.06329 0.01705 -0.15501 -0.15255 D3 D4 D5 D6 D7 1 0.15800 0.16047 -0.15501 0.15800 -0.15255 D8 D9 D10 D11 D12 1 0.16047 -0.15800 -0.16047 0.15501 0.15255 D13 D14 D15 D16 1 -0.15800 0.15501 -0.16047 0.15255 RFO step: Lambda0=0.000000000D+00 Lambda=-3.72423717D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00167984 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61555 0.00005 0.00000 -0.00003 -0.00003 2.61552 R2 4.19986 0.00006 0.00000 0.00723 0.00723 4.20709 R3 2.02926 -0.00003 0.00000 -0.00002 -0.00002 2.02925 R4 4.65629 0.00003 0.00000 0.00490 0.00490 4.66119 R5 5.00349 0.00006 0.00000 0.00712 0.00712 5.01061 R6 2.02929 0.00000 0.00000 0.00000 0.00000 2.02929 R7 2.61555 0.00005 0.00000 -0.00003 -0.00003 2.61552 R8 5.36230 0.00014 0.00000 0.00453 0.00453 5.36683 R9 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 R10 4.19986 0.00006 0.00000 0.00723 0.00723 4.20709 R11 2.02926 -0.00003 0.00000 -0.00002 -0.00002 2.02925 R12 2.02929 0.00000 0.00000 0.00000 0.00000 2.02929 R13 4.65629 0.00003 0.00000 0.00490 0.00490 4.66119 R14 5.00349 0.00006 0.00000 0.00712 0.00712 5.01061 R15 2.61555 0.00005 0.00000 -0.00003 -0.00003 2.61552 R16 5.00349 0.00006 0.00000 0.00712 0.00712 5.01061 R17 4.65629 0.00003 0.00000 0.00490 0.00490 4.66119 R18 2.02929 0.00000 0.00000 0.00000 0.00000 2.02929 R19 2.02926 -0.00003 0.00000 -0.00002 -0.00002 2.02925 R20 2.61555 0.00005 0.00000 -0.00003 -0.00003 2.61552 R21 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 R22 5.00349 0.00006 0.00000 0.00712 0.00712 5.01061 R23 2.02929 0.00000 0.00000 0.00000 0.00000 2.02929 R24 2.02926 -0.00003 0.00000 -0.00002 -0.00002 2.02925 R25 4.65629 0.00003 0.00000 0.00490 0.00490 4.66119 A1 2.09279 0.00000 0.00000 0.00013 0.00013 2.09292 A2 2.08653 -0.00001 0.00000 0.00017 0.00017 2.08670 A3 2.00320 0.00000 0.00000 0.00023 0.00023 2.00342 A4 2.13996 -0.00001 0.00000 0.00033 0.00033 2.14029 A5 2.04811 0.00001 0.00000 0.00007 0.00007 2.04818 A6 2.04811 0.00001 0.00000 0.00007 0.00007 2.04818 A7 2.09279 0.00000 0.00000 0.00013 0.00013 2.09292 A8 2.08653 -0.00001 0.00000 0.00017 0.00017 2.08670 A9 2.00320 0.00000 0.00000 0.00023 0.00023 2.00342 A10 2.08653 -0.00001 0.00000 0.00017 0.00017 2.08670 A11 2.09279 0.00000 0.00000 0.00013 0.00013 2.09292 A12 2.00320 0.00000 0.00000 0.00023 0.00023 2.00342 A13 2.13996 -0.00001 0.00000 0.00033 0.00033 2.14029 A14 2.04811 0.00001 0.00000 0.00007 0.00007 2.04818 A15 2.04811 0.00001 0.00000 0.00007 0.00007 2.04818 A16 2.08653 -0.00001 0.00000 0.00017 0.00017 2.08670 A17 2.09279 0.00000 0.00000 0.00013 0.00013 2.09292 A18 2.00320 0.00000 0.00000 0.00023 0.00023 2.00342 D1 3.07895 0.00000 0.00000 0.00099 0.00099 3.07995 D2 0.27090 0.00000 0.00000 -0.00066 -0.00066 0.27024 D3 -0.55375 0.00000 0.00000 0.00225 0.00225 -0.55151 D4 2.92138 0.00000 0.00000 0.00060 0.00060 2.92198 D5 -3.07895 0.00000 0.00000 -0.00099 -0.00099 -3.07995 D6 0.55375 0.00000 0.00000 -0.00225 -0.00225 0.55151 D7 -0.27090 0.00000 0.00000 0.00066 0.00066 -0.27024 D8 -2.92138 0.00000 0.00000 -0.00060 -0.00060 -2.92198 D9 -0.55375 0.00000 0.00000 0.00225 0.00225 -0.55151 D10 2.92138 0.00000 0.00000 0.00060 0.00060 2.92198 D11 3.07895 0.00000 0.00000 0.00099 0.00099 3.07995 D12 0.27090 0.00000 0.00000 -0.00066 -0.00066 0.27024 D13 0.55375 0.00000 0.00000 -0.00225 -0.00225 0.55151 D14 -3.07895 0.00000 0.00000 -0.00099 -0.00099 -3.07995 D15 -2.92138 0.00000 0.00000 -0.00060 -0.00060 -2.92198 D16 -0.27090 0.00000 0.00000 0.00066 0.00066 -0.27024 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004204 0.001800 NO RMS Displacement 0.001680 0.001200 NO Predicted change in Energy=-1.862117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214208 1.113149 0.177963 2 6 0 0.000000 1.420002 -0.411278 3 6 0 -1.214208 1.113149 0.177963 4 6 0 -1.214208 -1.113149 0.177963 5 6 0 0.000000 -1.420002 -0.411278 6 6 0 1.214208 -1.113149 0.177963 7 1 0 2.129937 1.319980 -0.343359 8 1 0 0.000000 1.619713 -1.469576 9 1 0 0.000000 -1.619713 -1.469576 10 1 0 1.297058 -1.107428 1.248600 11 1 0 2.129937 -1.319980 -0.343359 12 1 0 1.297058 1.107428 1.248600 13 1 0 -2.129937 1.319980 -0.343359 14 1 0 -1.297058 1.107428 1.248600 15 1 0 -1.297058 -1.107428 1.248600 16 1 0 -2.129937 -1.319980 -0.343359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384075 0.000000 3 C 2.428415 1.384075 0.000000 4 C 3.294481 2.870254 2.226298 0.000000 5 C 2.870254 2.840004 2.870254 1.384075 0.000000 6 C 2.226298 2.870254 3.294481 2.428415 1.384075 7 H 1.073832 2.133366 3.390849 4.168357 3.471131 8 H 2.108386 1.076977 2.108386 3.414267 3.218674 9 H 3.414267 3.218674 3.414267 2.108386 1.076977 10 H 2.466595 3.290206 3.519045 2.729973 2.129614 11 H 2.651500 3.471131 4.168357 3.390849 2.133366 12 H 1.073853 2.129614 2.729973 3.519045 3.290206 13 H 3.390849 2.133366 1.073832 2.651500 3.471131 14 H 2.729973 2.129614 1.073853 2.466595 3.290206 15 H 3.519045 3.290206 2.466595 1.073853 2.129614 16 H 4.168357 3.471131 2.651500 1.073832 2.133366 6 7 8 9 10 6 C 0.000000 7 H 2.651500 0.000000 8 H 3.414267 2.427929 0.000000 9 H 2.108386 3.800894 3.239425 0.000000 10 H 1.073853 3.019988 4.063020 3.055041 0.000000 11 H 1.073832 2.639961 3.800894 2.427929 1.809198 12 H 2.466595 1.809198 3.055041 4.063020 2.214856 13 H 4.168357 4.259874 2.427929 3.800894 4.491206 14 H 3.519045 3.784680 3.055041 4.063020 3.411014 15 H 2.729973 4.491206 4.063020 3.055041 2.594115 16 H 3.390849 5.011579 3.800894 2.427929 3.784680 11 12 13 14 15 11 H 0.000000 12 H 3.019988 0.000000 13 H 5.011579 3.784680 0.000000 14 H 4.491206 2.594115 1.809198 0.000000 15 H 3.784680 3.411014 3.019988 2.214856 0.000000 16 H 4.259874 4.491206 2.639961 3.019988 1.809198 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.214208 1.113149 0.177580 2 6 0 0.000000 1.420002 -0.411660 3 6 0 -1.214208 1.113149 0.177580 4 6 0 -1.214208 -1.113149 0.177580 5 6 0 0.000000 -1.420002 -0.411660 6 6 0 1.214208 -1.113149 0.177580 7 1 0 2.129937 1.319980 -0.343741 8 1 0 0.000000 1.619713 -1.469958 9 1 0 0.000000 -1.619713 -1.469958 10 1 0 1.297058 -1.107428 1.248218 11 1 0 2.129937 -1.319980 -0.343741 12 1 0 1.297058 1.107428 1.248218 13 1 0 -2.129937 1.319980 -0.343741 14 1 0 -1.297058 1.107428 1.248218 15 1 0 -1.297058 -1.107428 1.248218 16 1 0 -2.129937 -1.319980 -0.343741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4912603 3.5636648 2.2871607 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1392531282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (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 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -232.797304436 A.U. after 8 cycles Convg = 0.2249D-08 -V/T = 1.9989 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000680 0.000002966 0.000000742 2 6 0.000000000 0.000012231 0.000000850 3 6 0.000000680 0.000002966 0.000000742 4 6 0.000000680 -0.000002966 0.000000742 5 6 0.000000000 -0.000012231 0.000000850 6 6 -0.000000680 -0.000002966 0.000000742 7 1 -0.000000876 0.000003035 -0.000000286 8 1 0.000000000 -0.000000729 0.000000008 9 1 0.000000000 0.000000729 0.000000008 10 1 -0.000000754 -0.000003769 -0.000000885 11 1 -0.000000876 -0.000003035 -0.000000286 12 1 -0.000000754 0.000003769 -0.000000885 13 1 0.000000876 0.000003035 -0.000000286 14 1 0.000000754 0.000003769 -0.000000885 15 1 0.000000754 -0.000003769 -0.000000885 16 1 0.000000876 -0.000003035 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012231 RMS 0.000003039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006962 RMS 0.000001874 Search for a saddle point. Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.05171 0.00701 0.02236 0.02305 0.02367 Eigenvalues --- 0.02395 0.02515 0.02791 0.03170 0.03209 Eigenvalues --- 0.03253 0.03550 0.03594 0.04579 0.05374 Eigenvalues --- 0.11096 0.11440 0.11486 0.11970 0.12643 Eigenvalues --- 0.13614 0.13689 0.13859 0.16302 0.17170 Eigenvalues --- 0.21028 0.22015 0.26466 0.36820 0.36998 Eigenvalues --- 0.38193 0.39138 0.39183 0.39253 0.40376 Eigenvalues --- 0.40676 0.40769 0.42555 0.49088 0.57001 Eigenvalues --- 0.57168 0.606691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13045 0.39102 -0.01709 0.08869 0.20671 R6 R7 R8 R9 R10 1 -0.01084 0.13045 0.00000 0.00000 -0.39102 R11 R12 R13 R14 R15 1 0.01709 0.01084 -0.08869 -0.20671 0.13045 R16 R17 R18 R19 R20 1 -0.20671 -0.08869 0.01084 0.01709 -0.13045 R21 R22 R23 R24 R25 1 0.00000 0.20671 -0.01084 -0.01709 0.08869 A1 A2 A3 A4 A5 1 0.06320 0.05485 0.01691 0.00000 0.01377 A6 A7 A8 A9 A10 1 -0.01377 -0.06320 -0.05485 -0.01691 -0.05485 A11 A12 A13 A14 A15 1 -0.06320 -0.01691 0.00000 -0.01377 0.01377 A16 A17 A18 D1 D2 1 0.05485 0.06320 0.01691 -0.15506 -0.15261 D3 D4 D5 D6 D7 1 0.15801 0.16046 -0.15506 0.15801 -0.15261 D8 D9 D10 D11 D12 1 0.16046 -0.15801 -0.16046 0.15506 0.15261 D13 D14 D15 D16 1 -0.15801 0.15506 -0.16046 0.15261 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61552 0.00000 0.00000 0.00000 0.00000 2.61552 R2 4.20709 0.00000 0.00000 0.00033 0.00033 4.20742 R3 2.02925 0.00000 0.00000 0.00000 0.00000 2.02925 R4 4.66119 0.00000 0.00000 0.00027 0.00027 4.66146 R5 5.01061 0.00000 0.00000 0.00033 0.00033 5.01094 R6 2.02929 0.00000 0.00000 0.00000 0.00000 2.02929 R7 2.61552 0.00000 0.00000 0.00000 0.00000 2.61552 R8 5.36683 0.00001 0.00000 0.00023 0.00023 5.36706 R9 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 R10 4.20709 0.00000 0.00000 0.00033 0.00033 4.20742 R11 2.02925 0.00000 0.00000 0.00000 0.00000 2.02925 R12 2.02929 0.00000 0.00000 0.00000 0.00000 2.02929 R13 4.66119 0.00000 0.00000 0.00027 0.00027 4.66146 R14 5.01061 0.00000 0.00000 0.00033 0.00033 5.01094 R15 2.61552 0.00000 0.00000 0.00000 0.00000 2.61552 R16 5.01061 0.00000 0.00000 0.00033 0.00033 5.01094 R17 4.66119 0.00000 0.00000 0.00027 0.00027 4.66146 R18 2.02929 0.00000 0.00000 0.00000 0.00000 2.02929 R19 2.02925 0.00000 0.00000 0.00000 0.00000 2.02925 R20 2.61552 0.00000 0.00000 0.00000 0.00000 2.61552 R21 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 R22 5.01061 0.00000 0.00000 0.00033 0.00033 5.01094 R23 2.02929 0.00000 0.00000 0.00000 0.00000 2.02929 R24 2.02925 0.00000 0.00000 0.00000 0.00000 2.02925 R25 4.66119 0.00000 0.00000 0.00027 0.00027 4.66146 A1 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A2 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 A3 2.00342 0.00000 0.00000 0.00001 0.00001 2.00343 A4 2.14029 0.00000 0.00000 0.00001 0.00001 2.14030 A5 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 A6 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 A7 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A8 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 A9 2.00342 0.00000 0.00000 0.00001 0.00001 2.00343 A10 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 A11 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A12 2.00342 0.00000 0.00000 0.00001 0.00001 2.00343 A13 2.14029 0.00000 0.00000 0.00001 0.00001 2.14030 A14 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 A15 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 A16 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 A17 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A18 2.00342 0.00000 0.00000 0.00001 0.00001 2.00343 D1 3.07995 0.00000 0.00000 0.00004 0.00004 3.07999 D2 0.27024 0.00000 0.00000 0.00000 0.00000 0.27024 D3 -0.55151 0.00000 0.00000 0.00006 0.00006 -0.55144 D4 2.92198 0.00000 0.00000 0.00002 0.00002 2.92199 D5 -3.07995 0.00000 0.00000 -0.00004 -0.00004 -3.07999 D6 0.55151 0.00000 0.00000 -0.00006 -0.00006 0.55144 D7 -0.27024 0.00000 0.00000 0.00000 0.00000 -0.27024 D8 -2.92198 0.00000 0.00000 -0.00002 -0.00002 -2.92199 D9 -0.55151 0.00000 0.00000 0.00006 0.00006 -0.55144 D10 2.92198 0.00000 0.00000 0.00002 0.00002 2.92199 D11 3.07995 0.00000 0.00000 0.00004 0.00004 3.07999 D12 0.27024 0.00000 0.00000 0.00000 0.00000 0.27024 D13 0.55151 0.00000 0.00000 -0.00006 -0.00006 0.55144 D14 -3.07995 0.00000 0.00000 -0.00004 -0.00004 -3.07999 D15 -2.92198 0.00000 0.00000 -0.00002 -0.00002 -2.92199 D16 -0.27024 0.00000 0.00000 0.00000 0.00000 -0.27024 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000199 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-4.554498D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3841 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2263 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0738 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4666 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6515 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0739 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3841 -DE/DX = 0.0 ! ! R8 R(2,5) 2.84 -DE/DX = 0.0 ! ! R9 R(2,8) 1.077 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2263 -DE/DX = 0.0 ! ! R11 R(3,13) 1.0738 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0739 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4666 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6515 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3841 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6515 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4666 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0739 -DE/DX = 0.0 ! ! R19 R(4,16) 1.0738 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3841 -DE/DX = 0.0 ! ! R21 R(5,9) 1.077 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6515 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0739 -DE/DX = 0.0 ! ! R24 R(6,11) 1.0738 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4666 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.9156 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.5589 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.7877 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.6296 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.3521 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.3521 -DE/DX = 0.0 ! ! A7 A(2,3,13) 119.9156 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.5589 -DE/DX = 0.0 ! ! A9 A(13,3,14) 114.7877 -DE/DX = 0.0 ! ! A10 A(5,4,15) 119.5589 -DE/DX = 0.0 ! ! A11 A(5,4,16) 119.9156 -DE/DX = 0.0 ! ! A12 A(15,4,16) 114.7877 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.6296 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.3521 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3521 -DE/DX = 0.0 ! ! A16 A(5,6,10) 119.5589 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.9156 -DE/DX = 0.0 ! ! A18 A(10,6,11) 114.7877 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.4679 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 15.4837 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -31.5989 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 167.4169 -DE/DX = 0.0 ! ! D5 D(1,2,3,13) -176.4679 -DE/DX = 0.0 ! ! D6 D(1,2,3,14) 31.5989 -DE/DX = 0.0 ! ! D7 D(8,2,3,13) -15.4837 -DE/DX = 0.0 ! ! D8 D(8,2,3,14) -167.4169 -DE/DX = 0.0 ! ! D9 D(15,4,5,6) -31.5989 -DE/DX = 0.0 ! ! D10 D(15,4,5,9) 167.4169 -DE/DX = 0.0 ! ! D11 D(16,4,5,6) 176.4679 -DE/DX = 0.0 ! ! D12 D(16,4,5,9) 15.4837 -DE/DX = 0.0 ! ! D13 D(4,5,6,10) 31.5989 -DE/DX = 0.0 ! ! D14 D(4,5,6,11) -176.4679 -DE/DX = 0.0 ! ! D15 D(9,5,6,10) -167.4169 -DE/DX = 0.0 ! ! D16 D(9,5,6,11) -15.4837 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214208 1.113149 0.177963 2 6 0 0.000000 1.420002 -0.411278 3 6 0 -1.214208 1.113149 0.177963 4 6 0 -1.214208 -1.113149 0.177963 5 6 0 0.000000 -1.420002 -0.411278 6 6 0 1.214208 -1.113149 0.177963 7 1 0 2.129937 1.319980 -0.343359 8 1 0 0.000000 1.619713 -1.469576 9 1 0 0.000000 -1.619713 -1.469576 10 1 0 1.297058 -1.107428 1.248600 11 1 0 2.129937 -1.319980 -0.343359 12 1 0 1.297058 1.107428 1.248600 13 1 0 -2.129937 1.319980 -0.343359 14 1 0 -1.297058 1.107428 1.248600 15 1 0 -1.297058 -1.107428 1.248600 16 1 0 -2.129937 -1.319980 -0.343359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384075 0.000000 3 C 2.428415 1.384075 0.000000 4 C 3.294481 2.870254 2.226298 0.000000 5 C 2.870254 2.840004 2.870254 1.384075 0.000000 6 C 2.226298 2.870254 3.294481 2.428415 1.384075 7 H 1.073832 2.133366 3.390849 4.168357 3.471131 8 H 2.108386 1.076977 2.108386 3.414267 3.218674 9 H 3.414267 3.218674 3.414267 2.108386 1.076977 10 H 2.466595 3.290206 3.519045 2.729973 2.129614 11 H 2.651500 3.471131 4.168357 3.390849 2.133366 12 H 1.073853 2.129614 2.729973 3.519045 3.290206 13 H 3.390849 2.133366 1.073832 2.651500 3.471131 14 H 2.729973 2.129614 1.073853 2.466595 3.290206 15 H 3.519045 3.290206 2.466595 1.073853 2.129614 16 H 4.168357 3.471131 2.651500 1.073832 2.133366 6 7 8 9 10 6 C 0.000000 7 H 2.651500 0.000000 8 H 3.414267 2.427929 0.000000 9 H 2.108386 3.800894 3.239425 0.000000 10 H 1.073853 3.019988 4.063020 3.055041 0.000000 11 H 1.073832 2.639961 3.800894 2.427929 1.809198 12 H 2.466595 1.809198 3.055041 4.063020 2.214856 13 H 4.168357 4.259874 2.427929 3.800894 4.491206 14 H 3.519045 3.784680 3.055041 4.063020 3.411014 15 H 2.729973 4.491206 4.063020 3.055041 2.594115 16 H 3.390849 5.011579 3.800894 2.427929 3.784680 11 12 13 14 15 11 H 0.000000 12 H 3.019988 0.000000 13 H 5.011579 3.784680 0.000000 14 H 4.491206 2.594115 1.809198 0.000000 15 H 3.784680 3.411014 3.019988 2.214856 0.000000 16 H 4.259874 4.491206 2.639961 3.019988 1.809198 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V 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 1.214208 1.113149 0.177580 2 6 0 0.000000 1.420002 -0.411660 3 6 0 -1.214208 1.113149 0.177580 4 6 0 -1.214208 -1.113149 0.177580 5 6 0 0.000000 -1.420002 -0.411660 6 6 0 1.214208 -1.113149 0.177580 7 1 0 2.129937 1.319980 -0.343741 8 1 0 0.000000 1.619713 -1.469958 9 1 0 0.000000 -1.619713 -1.469958 10 1 0 1.297058 -1.107428 1.248218 11 1 0 2.129937 -1.319980 -0.343741 12 1 0 1.297058 1.107428 1.248218 13 1 0 -2.129937 1.319980 -0.343741 14 1 0 -1.297058 1.107428 1.248218 15 1 0 -1.297058 -1.107428 1.248218 16 1 0 -2.129937 -1.319980 -0.343741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4912603 3.5636648 2.2871607 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.23127 -11.23125 -11.23122 -11.23119 -11.21582 Alpha occ. eigenvalues -- -11.21577 -1.08832 -1.04267 -0.94097 -0.88316 Alpha occ. eigenvalues -- -0.77464 -0.72976 -0.65962 -0.62830 -0.61009 Alpha occ. eigenvalues -- -0.56758 -0.53896 -0.51722 -0.50857 -0.47978 Alpha occ. eigenvalues -- -0.47680 -0.29882 -0.29677 Alpha virt. eigenvalues -- 0.14476 0.14930 0.23682 0.26102 0.27440 Alpha virt. eigenvalues -- 0.28838 0.31094 0.32614 0.33801 0.35028 Alpha virt. eigenvalues -- 0.36379 0.38870 0.39575 0.42650 0.49865 Alpha virt. eigenvalues -- 0.53403 0.59286 0.69055 0.72487 0.77691 Alpha virt. eigenvalues -- 0.77961 0.79622 0.82418 0.85716 0.85821 Alpha virt. eigenvalues -- 0.89870 0.91486 0.94351 0.99359 0.99709 Alpha virt. eigenvalues -- 1.06285 1.07532 1.13250 1.17427 1.17796 Alpha virt. eigenvalues -- 1.19703 1.20727 1.24135 1.24780 1.25530 Alpha virt. eigenvalues -- 1.26212 1.28215 1.29591 1.37140 1.39129 Alpha virt. eigenvalues -- 1.40805 1.50419 1.60982 1.73481 1.93376 Alpha virt. eigenvalues -- 2.05822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.144756 0.500441 -0.066884 -0.026763 -0.031453 0.113448 2 C 0.500441 4.997147 0.500441 -0.031453 -0.068887 -0.031453 3 C -0.066884 0.500441 5.144756 0.113448 -0.031453 -0.026763 4 C -0.026763 -0.031453 0.113448 5.144756 0.500441 -0.066884 5 C -0.031453 -0.068887 -0.031453 0.500441 4.997147 0.500441 6 C 0.113448 -0.031453 -0.026763 -0.066884 0.500441 5.144756 7 H 0.391623 -0.036321 0.003705 0.000222 0.000197 -0.009051 8 H -0.042548 0.403687 -0.042548 0.000369 -0.000411 0.000369 9 H 0.000369 -0.000411 0.000369 -0.042548 0.403687 -0.042548 10 H -0.016607 -0.000531 0.000718 -0.001181 -0.049018 0.400392 11 H -0.009051 0.000197 0.000222 0.003705 -0.036321 0.391623 12 H 0.400392 -0.049018 -0.001181 0.000718 -0.000531 -0.016607 13 H 0.003705 -0.036321 0.391623 -0.009051 0.000197 0.000222 14 H -0.001181 -0.049018 0.400392 -0.016607 -0.000531 0.000718 15 H 0.000718 -0.000531 -0.016607 0.400392 -0.049018 -0.001181 16 H 0.000222 0.000197 -0.009051 0.391623 -0.036321 0.003705 7 8 9 10 11 12 1 C 0.391623 -0.042548 0.000369 -0.016607 -0.009051 0.400392 2 C -0.036321 0.403687 -0.000411 -0.000531 0.000197 -0.049018 3 C 0.003705 -0.042548 0.000369 0.000718 0.000222 -0.001181 4 C 0.000222 0.000369 -0.042548 -0.001181 0.003705 0.000718 5 C 0.000197 -0.000411 0.403687 -0.049018 -0.036321 -0.000531 6 C -0.009051 0.000369 -0.042548 0.400392 0.391623 -0.016607 7 H 0.517976 -0.003386 -0.000006 0.000405 -0.000471 -0.029239 8 H -0.003386 0.522594 0.000041 -0.000012 -0.000006 0.003198 9 H -0.000006 0.000041 0.522594 0.003198 -0.003386 -0.000012 10 H 0.000405 -0.000012 0.003198 0.526825 -0.029239 -0.003075 11 H -0.000471 -0.000006 -0.003386 -0.029239 0.517976 0.000405 12 H -0.029239 0.003198 -0.000012 -0.003075 0.000405 0.526825 13 H -0.000132 -0.003386 -0.000006 -0.000009 -0.000002 -0.000012 14 H -0.000012 0.003198 -0.000012 -0.000086 -0.000009 0.001892 15 H -0.000009 -0.000012 0.003198 0.001892 -0.000012 -0.000086 16 H -0.000002 -0.000006 -0.003386 -0.000012 -0.000132 -0.000009 13 14 15 16 1 C 0.003705 -0.001181 0.000718 0.000222 2 C -0.036321 -0.049018 -0.000531 0.000197 3 C 0.391623 0.400392 -0.016607 -0.009051 4 C -0.009051 -0.016607 0.400392 0.391623 5 C 0.000197 -0.000531 -0.049018 -0.036321 6 C 0.000222 0.000718 -0.001181 0.003705 7 H -0.000132 -0.000012 -0.000009 -0.000002 8 H -0.003386 0.003198 -0.000012 -0.000006 9 H -0.000006 -0.000012 0.003198 -0.003386 10 H -0.000009 -0.000086 0.001892 -0.000012 11 H -0.000002 -0.000009 -0.000012 -0.000132 12 H -0.000012 0.001892 -0.000086 -0.000009 13 H 0.517976 -0.029239 0.000405 -0.000471 14 H -0.029239 0.526825 -0.003075 0.000405 15 H 0.000405 -0.003075 0.526825 -0.029239 16 H -0.000471 0.000405 -0.029239 0.517976 Mulliken atomic charges: 1 1 C -0.361187 2 C -0.098165 3 C -0.361187 4 C -0.361187 5 C -0.098165 6 C -0.361187 7 H 0.164500 8 H 0.158859 9 H 0.158859 10 H 0.166340 11 H 0.164500 12 H 0.166340 13 H 0.164500 14 H 0.166340 15 H 0.166340 16 H 0.164500 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030347 2 C 0.060694 3 C -0.030347 4 C -0.030347 5 C 0.060694 6 C -0.030347 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 604.6933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1387 Tot= 0.1387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8257 YY= -44.2879 ZZ= -36.1155 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9173 YY= -5.5449 ZZ= 2.6275 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1983 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2261 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.6741 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -315.5858 YYYY= -456.2119 ZZZZ= -92.5478 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.0978 XXZZ= -69.5747 YYZZ= -79.9897 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.261392531282D+02 E-N=-9.941400992126D+02 KE= 2.330640876265D+02 Symmetry A1 KE= 7.510225053804D+01 Symmetry A2 KE= 4.000785387094D+01 Symmetry B1 KE= 4.139836877226D+01 Symmetry B2 KE= 7.655561444527D+01 1|1|UNPC-UNK|FTS|RHF|6-31G|C6H10|PCUSER|15-Feb-2011|0||# opt=(calcfc,t s) rhf/6-31g geom=connectivity||Title Card Required||0,1|C,1.214207677 5,1.113148935,0.1779625383|C,0.,1.42000192,-0.4112780983|C,-1.21420767 75,1.113148935,0.1779625383|C,-1.2142076775,-1.113148935,0.1779625383| C,0.,-1.42000192,-0.4112780983|C,1.2142076775,-1.113148935,0.177962538 3|H,2.1299371896,1.319980281,-0.3433585826|H,0.,1.6197126753,-1.469576 2176|H,0.,-1.6197126753,-1.4695762176|H,1.2970575459,-1.1074277517,1.2 485998286|H,2.1299371896,-1.319980281,-0.3433585826|H,1.2970575459,1.1 074277517,1.2485998286|H,-2.1299371896,1.319980281,-0.3433585826|H,-1. 2970575459,1.1074277517,1.2485998286|H,-1.2970575459,-1.1074277517,1.2 485998286|H,-2.1299371896,-1.319980281,-0.3433585826||Version=IA32W-G0 3RevE.01|State=1-A1|HF=-232.7973044|RMSD=2.249e-009|RMSF=3.039e-006|Th ermal=0.|Dipole=0.,0.,0.0545519|PG=C02V [SGV(C2H2),X(C4H8)]||@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 21:01:20 2011.