Entering Link 1 = C:\G03W\l1.exe PID= 3364. 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 14-Feb-2011 ****************************************** --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//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=4,11=1,14=-1,18=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=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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; ------------------------ Boat TS DFT Optimisation ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. 1.38128 C 1.17563 0. 2.10704 C 2.07142 -1.87683 1.60196 C 1.1546 -2.44579 0.73961 C 0.87589 -1.88918 -0.49382 H -0.93073 -0.06061 -0.53229 H -0.88934 -0.34858 1.87741 H 0.41802 -3.10619 1.16375 H 1.66756 -1.40755 -1.03717 H 0.10801 -2.3204 -1.10848 H 0.77943 0.52805 -0.51745 H 1.13718 -0.06917 3.17809 H 2.02349 0.53582 1.7224 H 2.93377 -1.38604 1.19015 H 2.21989 -2.30167 2.57702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1401 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3816 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1401 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.074 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.341 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7134 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.7944 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 100.9826 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4793 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6958 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6889 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4471 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4468 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4262 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.5654 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9156 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.179 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.2922 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6756 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.341 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4793 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 100.9826 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.7944 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7134 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6958 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6889 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4471 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4468 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4262 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.2922 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.179 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9156 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.5654 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6756 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 65.1259 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.4709 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.2738 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.677 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.1168 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.2863 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.7985 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.9718 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 123.553 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -125.1963 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 114.6304 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.8448 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.2886 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.8847 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -116.3599 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.372 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.7538 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.7392 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2249 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.1569 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.6639 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.7985 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.2886 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -125.1963 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 123.553 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -116.3599 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.8448 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.9718 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.8847 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 114.6304 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 65.1259 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.4709 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.1168 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.2863 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.2738 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.677 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.372 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.7392 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.7538 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2249 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.6639 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.1569 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.381276 3 6 0 1.175627 0.000000 2.107044 4 6 0 2.071422 -1.876830 1.601956 5 6 0 1.154595 -2.445786 0.739610 6 6 0 0.875891 -1.889182 -0.493823 7 1 0 -0.930731 -0.060615 -0.532294 8 1 0 -0.889336 -0.348584 1.877407 9 1 0 0.418022 -3.106193 1.163753 10 1 0 1.667562 -1.407552 -1.037165 11 1 0 0.108007 -2.320403 -1.108478 12 1 0 0.779428 0.528047 -0.517452 13 1 0 1.137179 -0.069165 3.178089 14 1 0 2.023494 0.535818 1.722398 15 1 0 2.933769 -1.386040 1.190152 16 1 0 2.219888 -2.301666 2.577017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381276 0.000000 3 C 2.412827 1.381607 0.000000 4 C 3.221730 2.803923 2.140106 0.000000 5 C 2.803923 2.779693 2.802176 1.381276 0.000000 6 C 2.140106 2.802176 3.228523 2.412827 1.381607 7 H 1.073905 2.128776 3.377355 4.106895 3.413996 8 H 2.106439 1.076372 2.106732 3.343277 3.141735 9 H 3.343277 3.141735 3.333497 2.106439 1.076372 10 H 2.416129 3.257426 3.479835 2.710772 2.120848 11 H 2.573841 3.405115 4.106539 3.376123 2.127556 12 H 1.074290 2.119318 2.706249 3.456092 3.250328 13 H 3.376123 2.127556 1.073964 2.573841 3.405115 14 H 2.710772 2.120848 1.074213 2.416129 3.257426 15 H 3.456092 3.250328 2.419268 1.074290 2.119318 16 H 4.106895 3.413996 2.570802 1.073905 2.128775 6 7 8 9 10 6 C 0.000000 7 H 2.570802 0.000000 8 H 3.333497 2.427200 0.000000 9 H 2.106732 3.737815 3.134151 0.000000 10 H 1.074213 2.969893 4.019188 3.048078 0.000000 11 H 1.073964 2.552960 3.714603 2.424173 1.808479 12 H 2.419268 1.808698 3.047721 4.020543 2.192128 13 H 4.106539 4.247737 2.424173 3.714603 4.454318 14 H 3.479835 3.763883 3.048078 4.019188 3.393901 15 H 2.706249 4.433727 4.020543 3.047721 2.562164 16 H 3.377355 4.961505 3.737815 2.427200 3.763883 11 12 13 14 15 11 H 0.000000 12 H 2.985596 0.000000 13 H 4.949941 3.760541 0.000000 14 H 4.454318 2.562164 1.808479 0.000000 15 H 3.760541 3.349750 2.985596 2.192128 0.000000 16 H 4.247737 4.433727 2.552960 2.969893 1.808698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206393 1.067474 0.184825 2 6 0 0.004058 1.389841 -0.413834 3 6 0 -1.206393 1.072593 0.171828 4 6 0 -1.206393 -1.067474 0.184825 5 6 0 -0.004058 -1.389841 -0.413834 6 6 0 1.206393 -1.072593 0.171828 7 1 0 2.127926 1.275171 -0.325970 8 1 0 0.010218 1.567042 -1.475502 9 1 0 -0.010218 -1.567042 -1.475502 10 1 0 1.289312 -1.103320 1.242394 11 1 0 2.119713 -1.277614 -0.354682 12 1 0 1.272770 1.088698 1.256852 13 1 0 -2.119713 1.277614 -0.354682 14 1 0 -1.289312 1.103320 1.242394 15 1 0 -1.272770 -1.088698 1.256852 16 1 0 -2.127926 -1.275171 -0.325970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348686 3.7584902 2.3800739 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8287790835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 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= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.540470998 A.U. after 12 cycles Convg = 0.3444D-08 -V/T = 2.0087 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 19 vectors were produced by pass 4. 3 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.36D-15 Conv= 1.00D-12. Inverted reduced A of dimension 132 with in-core refinement. Isotropic polarizability for W= 0.000000 67.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17911 -10.17911 -10.17899 -10.17899 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80358 -0.75961 -0.69098 -0.63896 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48257 -0.45116 -0.43956 Alpha occ. eigenvalues -- -0.39944 -0.38162 -0.37373 -0.35304 -0.34429 Alpha occ. eigenvalues -- -0.33459 -0.23463 -0.20694 Alpha virt. eigenvalues -- 0.00097 0.02217 0.09752 0.11803 0.13195 Alpha virt. eigenvalues -- 0.14513 0.14698 0.17900 0.18952 0.19805 Alpha virt. eigenvalues -- 0.20294 0.23938 0.24195 0.26943 0.33067 Alpha virt. eigenvalues -- 0.36950 0.41461 0.48180 0.50548 0.54230 Alpha virt. eigenvalues -- 0.55706 0.55977 0.57933 0.61232 0.62067 Alpha virt. eigenvalues -- 0.64048 0.64994 0.67848 0.72200 0.74157 Alpha virt. eigenvalues -- 0.78730 0.80565 0.84660 0.86290 0.88309 Alpha virt. eigenvalues -- 0.88544 0.89225 0.90484 0.91755 0.93643 Alpha virt. eigenvalues -- 0.95245 0.96986 0.99359 1.02550 1.13148 Alpha virt. eigenvalues -- 1.15347 1.22144 1.24546 1.29275 1.42458 Alpha virt. eigenvalues -- 1.52177 1.55519 1.56335 1.63360 1.66395 Alpha virt. eigenvalues -- 1.73487 1.77614 1.82351 1.86830 1.91864 Alpha virt. eigenvalues -- 1.97184 2.03280 2.05890 2.07549 2.10058 Alpha virt. eigenvalues -- 2.10196 2.17867 2.19787 2.27056 2.27203 Alpha virt. eigenvalues -- 2.32442 2.33694 2.38860 2.52130 2.53124 Alpha virt. eigenvalues -- 2.59511 2.61002 2.77418 2.82973 2.87291 Alpha virt. eigenvalues -- 2.92559 4.14227 4.27744 4.31840 4.40339 Alpha virt. eigenvalues -- 4.43191 4.54725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095843 0.576171 -0.041930 -0.025019 -0.029237 0.108835 2 C 0.576171 4.717950 0.575624 -0.029237 -0.050061 -0.028882 3 C -0.041930 0.575624 5.097148 0.108835 -0.028882 -0.025217 4 C -0.025019 -0.029237 0.108835 5.095843 0.576171 -0.041930 5 C -0.029237 -0.050061 -0.028882 0.576171 4.717950 0.575624 6 C 0.108835 -0.028882 -0.025217 -0.041930 0.575624 5.097148 7 H 0.366613 -0.025907 0.005722 0.000257 0.000425 -0.008938 8 H -0.056255 0.380613 -0.056189 0.000456 -0.001402 0.000414 9 H 0.000456 -0.001402 0.000414 -0.056255 0.380613 -0.056189 10 H -0.014690 -0.001646 0.001380 -0.009751 -0.035129 0.372685 11 H -0.008766 0.000389 0.000256 0.005719 -0.025979 0.366548 12 H 0.372689 -0.035436 -0.009729 0.001440 -0.001710 -0.014695 13 H 0.005719 -0.025979 0.366548 -0.008766 0.000389 0.000256 14 H -0.009751 -0.035129 0.372685 -0.014690 -0.001646 0.001380 15 H 0.001440 -0.001710 -0.014695 0.372689 -0.035436 -0.009729 16 H 0.000257 0.000425 -0.008938 0.366613 -0.025907 0.005722 7 8 9 10 11 12 1 C 0.366613 -0.056255 0.000456 -0.014690 -0.008766 0.372689 2 C -0.025907 0.380613 -0.001402 -0.001646 0.000389 -0.035436 3 C 0.005722 -0.056189 0.000414 0.001380 0.000256 -0.009729 4 C 0.000257 0.000456 -0.056255 -0.009751 0.005719 0.001440 5 C 0.000425 -0.001402 0.380613 -0.035129 -0.025979 -0.001710 6 C -0.008938 0.000414 -0.056189 0.372685 0.366548 -0.014695 7 H 0.567146 -0.007497 0.000070 0.001097 -0.002163 -0.042038 8 H -0.007497 0.619697 -0.000457 -0.000071 0.000084 0.006200 9 H 0.000070 -0.000457 0.619697 0.006173 -0.007558 -0.000072 10 H 0.001097 -0.000071 0.006173 0.574579 -0.042054 -0.005135 11 H -0.002163 0.000084 -0.007558 -0.042054 0.567445 0.001130 12 H -0.042038 0.006200 -0.000072 -0.005135 0.001130 0.575223 13 H -0.000240 -0.007558 0.000084 -0.000010 -0.000001 -0.000051 14 H -0.000056 0.006173 -0.000071 -0.000221 -0.000010 0.005326 15 H -0.000011 -0.000072 0.006200 0.005326 -0.000051 -0.000230 16 H -0.000002 0.000070 -0.007497 -0.000056 -0.000240 -0.000011 13 14 15 16 1 C 0.005719 -0.009751 0.001440 0.000257 2 C -0.025979 -0.035129 -0.001710 0.000425 3 C 0.366548 0.372685 -0.014695 -0.008938 4 C -0.008766 -0.014690 0.372689 0.366613 5 C 0.000389 -0.001646 -0.035436 -0.025907 6 C 0.000256 0.001380 -0.009729 0.005722 7 H -0.000240 -0.000056 -0.000011 -0.000002 8 H -0.007558 0.006173 -0.000072 0.000070 9 H 0.000084 -0.000071 0.006200 -0.007497 10 H -0.000010 -0.000221 0.005326 -0.000056 11 H -0.000001 -0.000010 -0.000051 -0.000240 12 H -0.000051 0.005326 -0.000230 -0.000011 13 H 0.567445 -0.042054 0.001130 -0.002163 14 H -0.042054 0.574579 -0.005135 0.001097 15 H 0.001130 -0.005135 0.575223 -0.042038 16 H -0.002163 0.001097 -0.042038 0.567146 Mulliken atomic charges: 1 1 C -0.342375 2 C -0.015783 3 C -0.343030 4 C -0.342375 5 C -0.015783 6 C -0.343030 7 H 0.145522 8 H 0.115793 9 H 0.115793 10 H 0.147523 11 H 0.145251 12 H 0.147100 13 H 0.145251 14 H 0.147523 15 H 0.147100 16 H 0.145522 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.049753 2 C 0.100010 3 C -0.050257 4 C -0.049753 5 C 0.100010 6 C -0.050257 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 0.078536 2 C -0.133699 3 C 0.076602 4 C 0.078536 5 C -0.133698 6 C 0.076601 7 H -0.004505 8 H 0.007432 9 H 0.007432 10 H -0.009338 11 H -0.005137 12 H -0.009891 13 H -0.005137 14 H -0.009338 15 H -0.009891 16 H -0.004505 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.064140 2 C -0.126267 3 C 0.062127 4 C 0.064140 5 C -0.126267 6 C 0.062127 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): = 585.5685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0568 Tot= 0.0568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5361 YY= -42.6462 ZZ= -35.4742 XY= 0.0017 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3494 YY= -4.7607 ZZ= 2.4113 XY= 0.0017 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1648 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5940 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1659 XYZ= -0.0226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.9842 YYYY= -413.3820 ZZZZ= -93.7896 XXXY= 0.2341 XXXZ= 0.0000 YYYX= 0.1174 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.8598 XXZZ= -68.7236 YYZZ= -75.5396 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0577 N-N= 2.288287790835D+02 E-N=-1.000077199849D+03 KE= 2.325252570223D+02 Symmetry A KE= 1.146730419488D+02 Symmetry B KE= 1.178522150735D+02 Exact polarizability: 78.155 -0.056 69.267 0.000 0.000 53.914 Approx polarizability: 133.405 -0.142 117.757 0.000 0.000 79.728 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000885925 -0.002677589 -0.001919918 2 6 -0.002202259 0.009416605 0.001295608 3 6 0.001146346 -0.002699002 0.001741545 4 6 -0.000827235 0.001614452 0.002889577 5 6 0.005612560 -0.007300273 -0.003225860 6 6 -0.002922160 0.001596985 -0.000736423 7 1 -0.008141178 0.000709429 -0.004888537 8 1 -0.008299208 -0.003933921 0.004619958 9 1 -0.007362637 -0.005785354 0.004244744 10 1 0.006640912 0.003565168 -0.004969084 11 1 -0.005802228 -0.004340108 -0.006192607 12 1 0.006042478 0.004890311 -0.004600399 13 1 -0.000050134 0.000708306 0.009505081 14 1 0.007039631 0.004924570 -0.002774189 15 1 0.007655928 0.003610513 -0.003152985 16 1 0.002355109 -0.004300091 0.008163488 ------------------------------------------------------------------- Cartesian Forces: Max 0.009505081 RMS 0.004868242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012883708 RMS 0.004349269 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03701 0.00247 0.00747 0.00943 0.01301 Eigenvalues --- 0.01492 0.02539 0.02668 0.03225 0.03332 Eigenvalues --- 0.03975 0.04144 0.04424 0.05093 0.05420 Eigenvalues --- 0.05568 0.05581 0.05663 0.05897 0.06185 Eigenvalues --- 0.07161 0.07250 0.08423 0.11016 0.11047 Eigenvalues --- 0.12232 0.13668 0.18810 0.37752 0.38002 Eigenvalues --- 0.38202 0.38324 0.38583 0.38812 0.38870 Eigenvalues --- 0.38873 0.38889 0.39096 0.40953 0.46162 Eigenvalues --- 0.46445 0.549931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10022 0.56590 -0.00107 -0.00197 0.10034 R6 R7 R8 R9 R10 1 -0.00004 -0.56590 0.00100 0.00205 0.10022 R11 R12 R13 R14 R15 1 0.00197 0.00107 -0.10034 0.00004 -0.00205 R16 A1 A2 A3 A4 1 -0.00100 -0.10252 0.03921 0.04727 0.00254 A5 A6 A7 A8 A9 1 -0.10458 0.01766 -0.00041 0.01078 -0.01035 A10 A11 A12 A13 A14 1 0.10201 -0.03866 -0.04801 -0.00383 0.10643 A15 A16 A17 A18 A19 1 -0.01789 0.10252 0.10458 -0.00254 -0.04727 A20 A21 A22 A23 A24 1 -0.03921 -0.01766 0.00041 -0.01078 0.01035 A25 A26 A27 A28 A29 1 -0.10201 -0.10643 0.00383 0.04801 0.03866 A30 D1 D2 D3 D4 1 0.01789 -0.05156 -0.04952 -0.10192 -0.09987 D5 D6 D7 D8 D9 1 0.11812 0.12016 0.00093 -0.00145 0.00418 D10 D11 D12 D13 D14 1 -0.00258 -0.00496 0.00067 0.00278 0.00039 D15 D16 D17 D18 D19 1 0.00602 -0.05164 -0.10005 0.12004 -0.04939 D20 D21 D22 D23 D24 1 -0.09780 0.12229 -0.00093 -0.00278 0.00258 D25 D26 D27 D28 D29 1 -0.00418 -0.00602 -0.00067 0.00145 -0.00039 D30 D31 D32 D33 D34 1 0.00496 0.05156 0.04952 -0.11812 -0.12016 D35 D36 D37 D38 D39 1 0.10192 0.09987 0.05164 -0.12004 0.10005 D40 D41 D42 1 0.04939 -0.12229 0.09780 RFO step: Lambda0=0.000000000D+00 Lambda=-4.87512556D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02865739 RMS(Int)= 0.00011462 Iteration 2 RMS(Cart)= 0.00010981 RMS(Int)= 0.00003507 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61023 0.01288 0.00000 0.02245 0.02244 2.63267 R2 4.04422 0.00644 0.00000 0.08981 0.08981 4.13403 R3 2.02939 0.00944 0.00000 0.02369 0.02369 2.05308 R4 2.03011 0.00900 0.00000 0.02282 0.02282 2.05293 R5 2.61086 0.01288 0.00000 0.02224 0.02224 2.63310 R6 2.03405 0.01026 0.00000 0.02642 0.02642 2.06047 R7 4.04422 0.00644 0.00000 0.08981 0.08981 4.13403 R8 2.02950 0.00944 0.00000 0.02366 0.02366 2.05316 R9 2.02997 0.00901 0.00000 0.02286 0.02286 2.05283 R10 2.61023 0.01288 0.00000 0.02245 0.02244 2.63267 R11 2.03011 0.00900 0.00000 0.02282 0.02282 2.05293 R12 2.02939 0.00944 0.00000 0.02369 0.02369 2.05308 R13 2.61086 0.01288 0.00000 0.02224 0.02224 2.63310 R14 2.03405 0.01026 0.00000 0.02642 0.02642 2.06047 R15 2.02997 0.00901 0.00000 0.02286 0.02286 2.05283 R16 2.02950 0.00944 0.00000 0.02366 0.02366 2.05316 A1 1.80364 0.00059 0.00000 0.00517 0.00509 1.80873 A2 2.08939 -0.00011 0.00000 -0.00046 -0.00055 2.08884 A3 2.07335 -0.00011 0.00000 0.00031 0.00031 2.07366 A4 1.76248 0.00087 0.00000 0.01482 0.01482 1.77730 A5 1.59662 -0.00046 0.00000 -0.00986 -0.00982 1.58680 A6 2.00182 -0.00033 0.00000 -0.00553 -0.00549 1.99633 A7 2.12387 0.00034 0.00000 0.00710 0.00707 2.13095 A8 2.04984 -0.00033 0.00000 -0.00488 -0.00488 2.04496 A9 2.04983 -0.00032 0.00000 -0.00491 -0.00490 2.04493 A10 1.80513 0.00057 0.00000 0.00443 0.00438 1.80950 A11 2.08681 -0.00013 0.00000 0.00046 0.00036 2.08717 A12 2.07547 -0.00009 0.00000 -0.00036 -0.00035 2.07511 A13 1.76591 0.00090 0.00000 0.01395 0.01395 1.77986 A14 1.59335 -0.00047 0.00000 -0.00895 -0.00894 1.58441 A15 2.00147 -0.00033 0.00000 -0.00543 -0.00540 1.99607 A16 1.80364 0.00059 0.00000 0.00517 0.00509 1.80873 A17 1.59662 -0.00046 0.00000 -0.00986 -0.00982 1.58680 A18 1.76248 0.00087 0.00000 0.01482 0.01482 1.77730 A19 2.07335 -0.00011 0.00000 0.00031 0.00031 2.07366 A20 2.08939 -0.00011 0.00000 -0.00046 -0.00055 2.08884 A21 2.00182 -0.00033 0.00000 -0.00553 -0.00549 1.99633 A22 2.12387 0.00034 0.00000 0.00710 0.00707 2.13095 A23 2.04984 -0.00033 0.00000 -0.00488 -0.00488 2.04496 A24 2.04983 -0.00032 0.00000 -0.00491 -0.00490 2.04493 A25 1.80513 0.00057 0.00000 0.00443 0.00438 1.80950 A26 1.59335 -0.00047 0.00000 -0.00895 -0.00894 1.58441 A27 1.76591 0.00090 0.00000 0.01395 0.01395 1.77986 A28 2.07547 -0.00009 0.00000 -0.00036 -0.00035 2.07511 A29 2.08681 -0.00013 0.00000 0.00046 0.00036 2.08717 A30 2.00147 -0.00033 0.00000 -0.00543 -0.00540 1.99607 D1 1.13666 -0.00141 0.00000 -0.01598 -0.01598 1.12068 D2 -1.63138 -0.00039 0.00000 -0.00676 -0.00675 -1.63812 D3 3.07656 0.00004 0.00000 0.00590 0.00588 3.08244 D4 0.30852 0.00106 0.00000 0.01512 0.01511 0.32363 D5 -0.59545 -0.00118 0.00000 -0.00745 -0.00744 -0.60289 D6 2.91970 -0.00016 0.00000 0.00177 0.00179 2.92149 D7 -0.01394 0.00005 0.00000 0.00425 0.00427 -0.00967 D8 -2.11136 0.00018 0.00000 0.00649 0.00652 -2.10484 D9 2.15641 0.00052 0.00000 0.01246 0.01254 2.16895 D10 -2.18509 -0.00043 0.00000 -0.00352 -0.00359 -2.18868 D11 2.00068 -0.00030 0.00000 -0.00129 -0.00134 1.99934 D12 -0.01475 0.00004 0.00000 0.00468 0.00468 -0.01006 D13 2.08198 -0.00010 0.00000 0.00259 0.00258 2.08456 D14 -0.01544 0.00004 0.00000 0.00483 0.00483 -0.01061 D15 -2.03086 0.00037 0.00000 0.01080 0.01085 -2.02001 D16 -1.12350 0.00140 0.00000 0.01188 0.01191 -1.11159 D17 -3.06748 -0.00005 0.00000 -0.00882 -0.00880 -3.07628 D18 0.60631 0.00115 0.00000 0.00377 0.00377 0.61009 D19 1.64453 0.00038 0.00000 0.00267 0.00269 1.64722 D20 -0.29944 -0.00108 0.00000 -0.01803 -0.01802 -0.31746 D21 -2.90883 0.00013 0.00000 -0.00544 -0.00545 -2.91428 D22 -0.01394 0.00005 0.00000 0.00425 0.00427 -0.00967 D23 2.08198 -0.00010 0.00000 0.00259 0.00258 2.08456 D24 -2.18509 -0.00043 0.00000 -0.00352 -0.00359 -2.18868 D25 2.15641 0.00052 0.00000 0.01246 0.01254 2.16895 D26 -2.03086 0.00037 0.00000 0.01080 0.01085 -2.02001 D27 -0.01475 0.00004 0.00000 0.00468 0.00468 -0.01006 D28 -2.11136 0.00018 0.00000 0.00649 0.00652 -2.10484 D29 -0.01544 0.00004 0.00000 0.00483 0.00483 -0.01061 D30 2.00068 -0.00030 0.00000 -0.00129 -0.00134 1.99934 D31 1.13666 -0.00141 0.00000 -0.01598 -0.01598 1.12068 D32 -1.63138 -0.00039 0.00000 -0.00676 -0.00675 -1.63812 D33 -0.59545 -0.00118 0.00000 -0.00745 -0.00744 -0.60289 D34 2.91970 -0.00016 0.00000 0.00177 0.00179 2.92149 D35 3.07656 0.00004 0.00000 0.00590 0.00588 3.08244 D36 0.30852 0.00106 0.00000 0.01512 0.01511 0.32363 D37 -1.12350 0.00140 0.00000 0.01188 0.01191 -1.11159 D38 0.60631 0.00115 0.00000 0.00377 0.00377 0.61009 D39 -3.06748 -0.00005 0.00000 -0.00882 -0.00880 -3.07628 D40 1.64453 0.00038 0.00000 0.00267 0.00269 1.64722 D41 -2.90883 0.00013 0.00000 -0.00544 -0.00545 -2.91428 D42 -0.29944 -0.00108 0.00000 -0.01803 -0.01802 -0.31746 Item Value Threshold Converged? Maximum Force 0.012884 0.000450 NO RMS Force 0.004349 0.000300 NO Maximum Displacement 0.077870 0.001800 NO RMS Displacement 0.028665 0.001200 NO Predicted change in Energy=-2.507476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019034 0.019362 -0.004460 2 6 0 -0.011909 0.029830 1.388633 3 6 0 1.172212 0.021068 2.122993 4 6 0 2.085186 -1.899463 1.609398 5 6 0 1.169364 -2.473841 0.730635 6 6 0 0.880047 -1.909791 -0.510191 7 1 0 -0.964618 -0.029043 -0.537270 8 1 0 -0.913523 -0.317795 1.893724 9 1 0 0.425420 -3.147400 1.156938 10 1 0 1.674794 -1.412345 -1.058823 11 1 0 0.114545 -2.357749 -1.137715 12 1 0 0.768813 0.545599 -0.536026 13 1 0 1.130536 -0.031884 3.207385 14 1 0 2.035630 0.552631 1.733093 15 1 0 2.957038 -1.395740 1.201565 16 1 0 2.240315 -2.341591 2.589611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393150 0.000000 3 C 2.438262 1.393379 0.000000 4 C 3.273250 2.858097 2.187634 0.000000 5 C 2.858097 2.845476 2.857139 1.393150 0.000000 6 C 2.187634 2.857139 3.278297 2.438262 1.393379 7 H 1.086444 2.149470 3.412558 4.172284 3.484035 8 H 2.125297 1.090352 2.125484 3.402171 3.215545 9 H 3.402171 3.215545 3.395608 2.125297 1.090352 10 H 2.455712 3.303767 3.525792 2.743193 2.141120 11 H 2.636810 3.478355 4.172487 3.411756 2.148686 12 H 1.086366 2.140060 2.740118 3.509133 3.298771 13 H 3.411756 2.148686 1.086484 2.636810 3.478355 14 H 2.743193 2.141120 1.086311 2.455712 3.303767 15 H 3.509133 3.298771 2.458044 1.086366 2.140060 16 H 4.172284 3.484035 2.634527 1.086444 2.149470 6 7 8 9 10 6 C 0.000000 7 H 2.634527 0.000000 8 H 3.395608 2.448616 0.000000 9 H 2.125484 3.811391 3.215943 0.000000 10 H 1.086311 3.025234 4.076145 3.079115 0.000000 11 H 1.086484 2.635905 3.795782 2.446554 1.826032 12 H 2.458044 1.826198 3.078862 4.077045 2.219834 13 H 4.172487 4.290934 2.446554 3.795782 4.516903 14 H 3.525792 3.807149 3.079115 4.076145 3.433092 15 H 2.740118 4.502310 4.077045 3.078862 2.598803 16 H 3.412558 5.039529 3.811391 2.448616 3.807149 11 12 13 14 15 11 H 0.000000 12 H 3.036367 0.000000 13 H 5.032075 3.804925 0.000000 14 H 4.516903 2.598803 1.826032 0.000000 15 H 3.804925 3.402404 3.036367 2.219834 0.000000 16 H 4.290934 4.502310 2.635905 3.025234 1.826198 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219121 1.091918 0.181621 2 6 0 0.002831 1.422735 -0.411731 3 6 0 -1.219121 1.095697 0.172549 4 6 0 -1.219121 -1.091918 0.181621 5 6 0 -0.002831 -1.422735 -0.411731 6 6 0 1.219121 -1.095697 0.172549 7 1 0 2.148301 1.316820 -0.334522 8 1 0 0.007148 1.607956 -1.486227 9 1 0 -0.007148 -1.607956 -1.486227 10 1 0 1.305128 -1.114976 1.255278 11 1 0 2.142586 -1.319003 -0.354513 12 1 0 1.293635 1.104806 1.265351 13 1 0 -2.142586 1.319003 -0.354513 14 1 0 -1.305128 1.114976 1.255278 15 1 0 -1.293635 -1.104806 1.265351 16 1 0 -2.148301 -1.316820 -0.334522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4485034 3.6074917 2.2983180 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6812766558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Harris functional with IExCor= 402 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= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543056619 A.U. after 11 cycles Convg = 0.5468D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325522 0.000177894 0.000147193 2 6 -0.000002967 0.000919412 0.000042330 3 6 -0.000308578 0.000163303 0.000191949 4 6 -0.000024456 -0.000395080 0.000050896 5 6 0.000640485 -0.000523787 -0.000403169 6 6 -0.000061855 -0.000393182 0.000017718 7 1 -0.000387855 0.000145024 -0.000200383 8 1 -0.000394352 -0.000272581 0.000214486 9 1 -0.000408838 -0.000225855 0.000240124 10 1 0.000303473 0.000177810 -0.000198462 11 1 -0.000151292 -0.000262156 -0.000369494 12 1 0.000245636 0.000213774 -0.000248110 13 1 0.000028343 0.000185858 0.000439084 14 1 0.000313538 0.000205089 -0.000150770 15 1 0.000362676 0.000163727 -0.000096198 16 1 0.000171563 -0.000279248 0.000322805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919412 RMS 0.000303548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000987478 RMS 0.000248228 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03701 0.00250 0.00747 0.00935 0.01301 Eigenvalues --- 0.01493 0.02538 0.02668 0.03227 0.03332 Eigenvalues --- 0.03975 0.04144 0.04424 0.05093 0.05420 Eigenvalues --- 0.05563 0.05568 0.05663 0.05893 0.06185 Eigenvalues --- 0.07067 0.07250 0.08248 0.11016 0.11047 Eigenvalues --- 0.12231 0.13667 0.18768 0.37751 0.37869 Eigenvalues --- 0.38202 0.38324 0.38583 0.38812 0.38821 Eigenvalues --- 0.38873 0.38889 0.38894 0.40953 0.46157 Eigenvalues --- 0.46443 0.547081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09995 0.56698 -0.00107 -0.00197 0.10010 R6 R7 R8 R9 R10 1 -0.00004 -0.56698 0.00100 0.00205 0.09995 R11 R12 R13 R14 R15 1 0.00197 0.00107 -0.10010 0.00004 -0.00205 R16 A1 A2 A3 A4 1 -0.00100 -0.10183 0.04043 0.04726 0.00169 A5 A6 A7 A8 A9 1 -0.10421 0.01870 -0.00015 0.01029 -0.01012 A10 A11 A12 A13 A14 1 0.10131 -0.03992 -0.04783 -0.00299 0.10607 A15 A16 A17 A18 A19 1 -0.01888 0.10183 0.10421 -0.00169 -0.04726 A20 A21 A22 A23 A24 1 -0.04043 -0.01870 0.00015 -0.01029 0.01012 A25 A26 A27 A28 A29 1 -0.10131 -0.10607 0.00299 0.04783 0.03992 A30 D1 D2 D3 D4 1 0.01888 -0.05049 -0.04847 -0.10123 -0.09921 D5 D6 D7 D8 D9 1 0.11819 0.12021 0.00077 -0.00252 0.00325 D10 D11 D12 D13 D14 1 -0.00179 -0.00508 0.00069 0.00369 0.00040 D15 D16 D17 D18 D19 1 0.00617 -0.05048 -0.09934 0.12015 -0.04829 D20 D21 D22 D23 D24 1 -0.09714 0.12234 -0.00077 -0.00369 0.00179 D25 D26 D27 D28 D29 1 -0.00325 -0.00617 -0.00069 0.00252 -0.00040 D30 D31 D32 D33 D34 1 0.00508 0.05049 0.04847 -0.11819 -0.12021 D35 D36 D37 D38 D39 1 0.10123 0.09921 0.05048 -0.12015 0.09934 D40 D41 D42 1 0.04829 -0.12234 0.09714 RFO step: Lambda0=0.000000000D+00 Lambda=-6.14371248D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00750293 RMS(Int)= 0.00002185 Iteration 2 RMS(Cart)= 0.00002428 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63267 0.00053 0.00000 0.00034 0.00033 2.63300 R2 4.13403 0.00099 0.00000 0.02897 0.02897 4.16300 R3 2.05308 0.00043 0.00000 0.00109 0.00109 2.05417 R4 2.05293 0.00040 0.00000 0.00098 0.00098 2.05391 R5 2.63310 0.00052 0.00000 -0.00002 -0.00002 2.63309 R6 2.06047 0.00051 0.00000 0.00150 0.00150 2.06197 R7 4.13403 0.00099 0.00000 0.02897 0.02897 4.16300 R8 2.05316 0.00043 0.00000 0.00103 0.00103 2.05418 R9 2.05283 0.00040 0.00000 0.00107 0.00107 2.05390 R10 2.63267 0.00053 0.00000 0.00034 0.00033 2.63300 R11 2.05293 0.00040 0.00000 0.00098 0.00098 2.05391 R12 2.05308 0.00043 0.00000 0.00109 0.00109 2.05417 R13 2.63310 0.00052 0.00000 -0.00002 -0.00002 2.63309 R14 2.06047 0.00051 0.00000 0.00150 0.00150 2.06197 R15 2.05283 0.00040 0.00000 0.00107 0.00107 2.05390 R16 2.05316 0.00043 0.00000 0.00103 0.00103 2.05418 A1 1.80873 0.00009 0.00000 -0.00188 -0.00190 1.80683 A2 2.08884 -0.00003 0.00000 0.00057 0.00058 2.08942 A3 2.07366 -0.00001 0.00000 0.00192 0.00190 2.07556 A4 1.77730 0.00013 0.00000 0.00182 0.00182 1.77912 A5 1.58680 -0.00010 0.00000 -0.00584 -0.00583 1.58097 A6 1.99633 -0.00003 0.00000 0.00051 0.00051 1.99684 A7 2.13095 0.00000 0.00000 0.00267 0.00266 2.13361 A8 2.04496 -0.00002 0.00000 -0.00046 -0.00046 2.04450 A9 2.04493 -0.00002 0.00000 -0.00042 -0.00042 2.04451 A10 1.80950 0.00008 0.00000 -0.00257 -0.00257 1.80693 A11 2.08717 -0.00003 0.00000 0.00213 0.00212 2.08929 A12 2.07511 -0.00001 0.00000 0.00057 0.00056 2.07567 A13 1.77986 0.00013 0.00000 -0.00032 -0.00031 1.77954 A14 1.58441 -0.00009 0.00000 -0.00384 -0.00385 1.58056 A15 1.99607 -0.00003 0.00000 0.00073 0.00073 1.99679 A16 1.80873 0.00009 0.00000 -0.00188 -0.00190 1.80683 A17 1.58680 -0.00010 0.00000 -0.00584 -0.00583 1.58097 A18 1.77730 0.00013 0.00000 0.00182 0.00182 1.77912 A19 2.07366 -0.00001 0.00000 0.00192 0.00190 2.07556 A20 2.08884 -0.00003 0.00000 0.00057 0.00058 2.08942 A21 1.99633 -0.00003 0.00000 0.00051 0.00051 1.99684 A22 2.13095 0.00000 0.00000 0.00267 0.00266 2.13361 A23 2.04496 -0.00002 0.00000 -0.00046 -0.00046 2.04450 A24 2.04493 -0.00002 0.00000 -0.00042 -0.00042 2.04451 A25 1.80950 0.00008 0.00000 -0.00257 -0.00257 1.80693 A26 1.58441 -0.00009 0.00000 -0.00384 -0.00385 1.58056 A27 1.77986 0.00013 0.00000 -0.00032 -0.00031 1.77954 A28 2.07511 -0.00001 0.00000 0.00057 0.00056 2.07567 A29 2.08717 -0.00003 0.00000 0.00213 0.00212 2.08929 A30 1.99607 -0.00003 0.00000 0.00073 0.00073 1.99679 D1 1.12068 -0.00019 0.00000 -0.00073 -0.00072 1.11996 D2 -1.63812 -0.00007 0.00000 -0.00588 -0.00587 -1.64400 D3 3.08244 0.00002 0.00000 0.00049 0.00049 3.08293 D4 0.32363 0.00015 0.00000 -0.00466 -0.00466 0.31897 D5 -0.60289 -0.00012 0.00000 0.00669 0.00670 -0.59619 D6 2.92149 0.00000 0.00000 0.00154 0.00155 2.92304 D7 -0.00967 0.00002 0.00000 0.00846 0.00847 -0.00120 D8 -2.10484 0.00005 0.00000 0.00939 0.00938 -2.09545 D9 2.16895 0.00009 0.00000 0.00960 0.00960 2.17854 D10 -2.18868 -0.00004 0.00000 0.00782 0.00783 -2.18085 D11 1.99934 -0.00001 0.00000 0.00874 0.00874 2.00808 D12 -0.01006 0.00002 0.00000 0.00895 0.00895 -0.00111 D13 2.08456 0.00000 0.00000 0.00847 0.00848 2.09304 D14 -0.01061 0.00002 0.00000 0.00940 0.00940 -0.00121 D15 -2.02001 0.00006 0.00000 0.00961 0.00961 -2.01040 D16 -1.11159 0.00017 0.00000 -0.00727 -0.00726 -1.11885 D17 -3.07628 -0.00003 0.00000 -0.00609 -0.00608 -3.08236 D18 0.61009 0.00011 0.00000 -0.01318 -0.01317 0.59691 D19 1.64722 0.00005 0.00000 -0.00212 -0.00211 1.64511 D20 -0.31746 -0.00016 0.00000 -0.00094 -0.00094 -0.31840 D21 -2.91428 -0.00002 0.00000 -0.00803 -0.00803 -2.92231 D22 -0.00967 0.00002 0.00000 0.00846 0.00847 -0.00120 D23 2.08456 0.00000 0.00000 0.00847 0.00848 2.09304 D24 -2.18868 -0.00004 0.00000 0.00782 0.00783 -2.18085 D25 2.16895 0.00009 0.00000 0.00960 0.00960 2.17854 D26 -2.02001 0.00006 0.00000 0.00961 0.00961 -2.01040 D27 -0.01006 0.00002 0.00000 0.00895 0.00895 -0.00111 D28 -2.10484 0.00005 0.00000 0.00939 0.00938 -2.09545 D29 -0.01061 0.00002 0.00000 0.00940 0.00940 -0.00121 D30 1.99934 -0.00001 0.00000 0.00874 0.00874 2.00808 D31 1.12068 -0.00019 0.00000 -0.00073 -0.00072 1.11996 D32 -1.63812 -0.00007 0.00000 -0.00588 -0.00587 -1.64400 D33 -0.60289 -0.00012 0.00000 0.00669 0.00670 -0.59619 D34 2.92149 0.00000 0.00000 0.00154 0.00155 2.92304 D35 3.08244 0.00002 0.00000 0.00049 0.00049 3.08293 D36 0.32363 0.00015 0.00000 -0.00466 -0.00466 0.31897 D37 -1.11159 0.00017 0.00000 -0.00727 -0.00726 -1.11885 D38 0.61009 0.00011 0.00000 -0.01318 -0.01317 0.59691 D39 -3.07628 -0.00003 0.00000 -0.00609 -0.00608 -3.08236 D40 1.64722 0.00005 0.00000 -0.00212 -0.00211 1.64511 D41 -2.91428 -0.00002 0.00000 -0.00803 -0.00803 -2.92231 D42 -0.31746 -0.00016 0.00000 -0.00094 -0.00094 -0.31840 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.024417 0.001800 NO RMS Displacement 0.007507 0.001200 NO Predicted change in Energy=-3.084731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026591 0.024530 -0.002592 2 6 0 -0.013358 0.033901 1.390638 3 6 0 1.172065 0.029245 2.122917 4 6 0 2.086402 -1.908566 1.611120 5 6 0 1.170745 -2.477954 0.728667 6 6 0 0.886022 -1.914350 -0.513414 7 1 0 -0.974542 -0.026717 -0.532100 8 1 0 -0.914052 -0.313361 1.899325 9 1 0 0.424839 -3.152524 1.151966 10 1 0 1.680781 -1.409322 -1.056192 11 1 0 0.124096 -2.362197 -1.146287 12 1 0 0.759912 0.548682 -0.539245 13 1 0 1.134638 -0.018964 3.208229 14 1 0 2.037118 0.554246 1.726231 15 1 0 2.959880 -1.402583 1.208212 16 1 0 2.236862 -2.352219 2.592012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393324 0.000000 3 C 2.440203 1.393371 0.000000 4 C 3.287197 2.868934 2.202966 0.000000 5 C 2.868934 2.854772 2.868795 1.393324 0.000000 6 C 2.202966 2.868795 3.287799 2.440203 1.393371 7 H 1.087022 2.150458 3.414699 4.183793 3.492901 8 H 2.125804 1.091147 2.125854 3.410347 3.225257 9 H 3.410347 3.225257 3.409508 2.125804 1.091147 10 H 2.465994 3.307564 3.526330 2.743779 2.141922 11 H 2.650888 3.492301 4.183889 3.414633 2.150425 12 H 1.086885 2.141820 2.743500 3.524445 3.307100 13 H 3.414633 2.150425 1.087026 2.650888 3.492301 14 H 2.743779 2.141922 1.086877 2.465994 3.307564 15 H 3.524445 3.307100 2.466394 1.086885 2.141820 16 H 4.183793 3.492901 2.650511 1.087022 2.150458 6 7 8 9 10 6 C 0.000000 7 H 2.650511 0.000000 8 H 3.409508 2.449010 0.000000 9 H 2.125854 3.816414 3.226766 0.000000 10 H 1.086877 3.039245 4.082813 3.080926 0.000000 11 H 1.087026 2.653055 3.814608 2.448884 1.827391 12 H 2.466394 1.827420 3.080891 4.083062 2.224638 13 H 4.183889 4.294038 2.448884 3.814608 4.518479 14 H 3.526330 3.808894 3.080926 4.082813 3.424099 15 H 2.743500 4.516788 4.083062 3.080891 2.600705 16 H 3.414699 5.047886 3.816414 2.449010 3.808894 11 12 13 14 15 11 H 0.000000 12 H 3.040720 0.000000 13 H 5.047153 3.808701 0.000000 14 H 4.518479 2.600705 1.827391 0.000000 15 H 3.808701 3.420658 3.040720 2.224638 0.000000 16 H 4.294038 4.516788 2.653055 3.039245 1.827420 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220101 1.101258 0.177562 2 6 0 0.000358 1.427386 -0.411692 3 6 0 -1.220101 1.101708 0.176437 4 6 0 -1.220101 -1.101258 0.177562 5 6 0 -0.000358 -1.427386 -0.411692 6 6 0 1.220101 -1.101708 0.176437 7 1 0 2.147348 1.326342 -0.343174 8 1 0 0.000905 1.613383 -1.486870 9 1 0 -0.000905 -1.613383 -1.486870 10 1 0 1.301008 -1.112875 1.260241 11 1 0 2.146689 -1.326711 -0.345516 12 1 0 1.299696 1.111762 1.261477 13 1 0 -2.146689 1.326711 -0.345516 14 1 0 -1.301008 1.112875 1.260241 15 1 0 -1.299696 -1.111762 1.261477 16 1 0 -2.147348 -1.326342 -0.343174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423658 3.5748141 2.2834973 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2322880859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Harris functional with IExCor= 402 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= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543091900 A.U. after 10 cycles Convg = 0.6465D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052499 0.000069056 0.000027532 2 6 -0.000030471 0.000122463 0.000040409 3 6 -0.000056064 0.000076269 0.000008848 4 6 0.000022914 -0.000087416 -0.000010786 5 6 0.000057037 -0.000105977 -0.000055446 6 6 0.000039949 -0.000086269 0.000000273 7 1 0.000007850 0.000030869 0.000019030 8 1 0.000012618 -0.000001440 -0.000006423 9 1 0.000005395 0.000012618 -0.000003772 10 1 -0.000000946 -0.000018272 0.000006565 11 1 0.000031239 -0.000014905 0.000004674 12 1 -0.000015674 0.000002234 0.000007657 13 1 -0.000008555 0.000028982 -0.000017514 14 1 -0.000017819 0.000006628 0.000004056 15 1 -0.000006164 -0.000015786 0.000004703 16 1 0.000011189 -0.000019054 -0.000029807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122463 RMS 0.000039982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000190405 RMS 0.000033600 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03701 0.00294 0.00747 0.00855 0.01301 Eigenvalues --- 0.01495 0.02538 0.02668 0.03220 0.03332 Eigenvalues --- 0.03975 0.04144 0.04424 0.05093 0.05420 Eigenvalues --- 0.05518 0.05568 0.05663 0.05890 0.06185 Eigenvalues --- 0.06913 0.07250 0.08073 0.11016 0.11046 Eigenvalues --- 0.12232 0.13667 0.18706 0.37751 0.37874 Eigenvalues --- 0.38202 0.38324 0.38583 0.38812 0.38828 Eigenvalues --- 0.38873 0.38889 0.38896 0.40953 0.46155 Eigenvalues --- 0.46441 0.547121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09994 0.56697 -0.00107 -0.00197 0.10011 R6 R7 R8 R9 R10 1 -0.00004 -0.56697 0.00100 0.00205 0.09994 R11 R12 R13 R14 R15 1 0.00197 0.00107 -0.10011 0.00004 -0.00205 R16 A1 A2 A3 A4 1 -0.00100 -0.10184 0.04015 0.04651 0.00180 A5 A6 A7 A8 A9 1 -0.10402 0.01839 0.00033 0.01003 -0.01033 A10 A11 A12 A13 A14 1 0.10136 -0.03974 -0.04690 -0.00309 0.10591 A15 A16 A17 A18 A19 1 -0.01847 0.10184 0.10402 -0.00180 -0.04651 A20 A21 A22 A23 A24 1 -0.04015 -0.01839 -0.00033 -0.01003 0.01033 A25 A26 A27 A28 A29 1 -0.10136 -0.10591 0.00309 0.04690 0.03974 A30 D1 D2 D3 D4 1 0.01847 -0.05050 -0.04849 -0.10135 -0.09933 D5 D6 D7 D8 D9 1 0.11841 0.12042 0.00044 -0.00307 0.00287 D10 D11 D12 D13 D14 1 -0.00172 -0.00523 0.00071 0.00396 0.00045 D15 D16 D17 D18 D19 1 0.00639 -0.05033 -0.09941 0.12042 -0.04821 D20 D21 D22 D23 D24 1 -0.09728 0.12254 -0.00044 -0.00396 0.00172 D25 D26 D27 D28 D29 1 -0.00287 -0.00639 -0.00071 0.00307 -0.00045 D30 D31 D32 D33 D34 1 0.00523 0.05050 0.04849 -0.11841 -0.12042 D35 D36 D37 D38 D39 1 0.10135 0.09933 0.05033 -0.12042 0.09941 D40 D41 D42 1 0.04821 -0.12254 0.09728 RFO step: Lambda0=0.000000000D+00 Lambda=-2.24430813D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148696 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63300 -0.00001 0.00000 -0.00017 -0.00017 2.63283 R2 4.16300 0.00019 0.00000 0.00688 0.00688 4.16988 R3 2.05417 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R4 2.05391 -0.00001 0.00000 -0.00006 -0.00006 2.05385 R5 2.63309 -0.00003 0.00000 -0.00026 -0.00026 2.63283 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16300 0.00019 0.00000 0.00688 0.00688 4.16988 R8 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R9 2.05390 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R10 2.63300 -0.00001 0.00000 -0.00017 -0.00017 2.63283 R11 2.05391 -0.00001 0.00000 -0.00006 -0.00006 2.05385 R12 2.05417 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R13 2.63309 -0.00003 0.00000 -0.00026 -0.00026 2.63283 R14 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05390 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R16 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 A1 1.80683 0.00003 0.00000 -0.00049 -0.00049 1.80634 A2 2.08942 -0.00001 0.00000 0.00015 0.00015 2.08957 A3 2.07556 -0.00001 0.00000 0.00034 0.00033 2.07590 A4 1.77912 0.00002 0.00000 0.00032 0.00032 1.77944 A5 1.58097 -0.00002 0.00000 -0.00132 -0.00132 1.57965 A6 1.99684 0.00000 0.00000 0.00027 0.00027 1.99711 A7 2.13361 -0.00004 0.00000 0.00041 0.00041 2.13402 A8 2.04450 0.00002 0.00000 0.00009 0.00008 2.04458 A9 2.04451 0.00002 0.00000 0.00007 0.00007 2.04458 A10 1.80693 0.00003 0.00000 -0.00061 -0.00061 1.80633 A11 2.08929 -0.00002 0.00000 0.00032 0.00032 2.08961 A12 2.07567 0.00000 0.00000 0.00019 0.00019 2.07586 A13 1.77954 0.00002 0.00000 -0.00015 -0.00015 1.77940 A14 1.58056 -0.00001 0.00000 -0.00087 -0.00087 1.57969 A15 1.99679 0.00000 0.00000 0.00032 0.00032 1.99711 A16 1.80683 0.00003 0.00000 -0.00049 -0.00049 1.80634 A17 1.58097 -0.00002 0.00000 -0.00132 -0.00132 1.57965 A18 1.77912 0.00002 0.00000 0.00032 0.00032 1.77944 A19 2.07556 -0.00001 0.00000 0.00034 0.00033 2.07590 A20 2.08942 -0.00001 0.00000 0.00015 0.00015 2.08957 A21 1.99684 0.00000 0.00000 0.00027 0.00027 1.99711 A22 2.13361 -0.00004 0.00000 0.00041 0.00041 2.13402 A23 2.04450 0.00002 0.00000 0.00009 0.00008 2.04458 A24 2.04451 0.00002 0.00000 0.00007 0.00007 2.04458 A25 1.80693 0.00003 0.00000 -0.00061 -0.00061 1.80633 A26 1.58056 -0.00001 0.00000 -0.00087 -0.00087 1.57969 A27 1.77954 0.00002 0.00000 -0.00015 -0.00015 1.77940 A28 2.07567 0.00000 0.00000 0.00019 0.00019 2.07586 A29 2.08929 -0.00002 0.00000 0.00032 0.00032 2.08961 A30 1.99679 0.00000 0.00000 0.00032 0.00032 1.99711 D1 1.11996 -0.00003 0.00000 0.00028 0.00028 1.12024 D2 -1.64400 -0.00001 0.00000 -0.00142 -0.00142 -1.64542 D3 3.08293 0.00001 0.00000 0.00040 0.00040 3.08334 D4 0.31897 0.00003 0.00000 -0.00130 -0.00130 0.31768 D5 -0.59619 -0.00003 0.00000 0.00203 0.00203 -0.59416 D6 2.92304 -0.00001 0.00000 0.00033 0.00033 2.92336 D7 -0.00120 0.00001 0.00000 0.00142 0.00142 0.00022 D8 -2.09545 0.00001 0.00000 0.00155 0.00155 -2.09390 D9 2.17854 0.00001 0.00000 0.00145 0.00145 2.17999 D10 -2.18085 0.00000 0.00000 0.00132 0.00132 -2.17953 D11 2.00808 0.00000 0.00000 0.00146 0.00146 2.00953 D12 -0.00111 0.00000 0.00000 0.00135 0.00135 0.00024 D13 2.09304 0.00000 0.00000 0.00132 0.00132 2.09436 D14 -0.00121 0.00000 0.00000 0.00146 0.00146 0.00024 D15 -2.01040 0.00000 0.00000 0.00135 0.00135 -2.00905 D16 -1.11885 0.00003 0.00000 -0.00160 -0.00160 -1.12045 D17 -3.08236 -0.00001 0.00000 -0.00114 -0.00114 -3.08350 D18 0.59691 0.00003 0.00000 -0.00293 -0.00293 0.59398 D19 1.64511 0.00001 0.00000 0.00010 0.00010 1.64521 D20 -0.31840 -0.00003 0.00000 0.00056 0.00056 -0.31784 D21 -2.92231 0.00001 0.00000 -0.00123 -0.00123 -2.92354 D22 -0.00120 0.00001 0.00000 0.00142 0.00142 0.00022 D23 2.09304 0.00000 0.00000 0.00132 0.00132 2.09436 D24 -2.18085 0.00000 0.00000 0.00132 0.00132 -2.17953 D25 2.17854 0.00001 0.00000 0.00145 0.00145 2.17999 D26 -2.01040 0.00000 0.00000 0.00135 0.00135 -2.00905 D27 -0.00111 0.00000 0.00000 0.00135 0.00135 0.00024 D28 -2.09545 0.00001 0.00000 0.00155 0.00155 -2.09390 D29 -0.00121 0.00000 0.00000 0.00146 0.00146 0.00024 D30 2.00808 0.00000 0.00000 0.00146 0.00146 2.00953 D31 1.11996 -0.00003 0.00000 0.00028 0.00028 1.12024 D32 -1.64400 -0.00001 0.00000 -0.00142 -0.00142 -1.64542 D33 -0.59619 -0.00003 0.00000 0.00203 0.00203 -0.59416 D34 2.92304 -0.00001 0.00000 0.00033 0.00033 2.92336 D35 3.08293 0.00001 0.00000 0.00040 0.00040 3.08334 D36 0.31897 0.00003 0.00000 -0.00130 -0.00130 0.31768 D37 -1.11885 0.00003 0.00000 -0.00160 -0.00160 -1.12045 D38 0.59691 0.00003 0.00000 -0.00293 -0.00293 0.59398 D39 -3.08236 -0.00001 0.00000 -0.00114 -0.00114 -3.08350 D40 1.64511 0.00001 0.00000 0.00010 0.00010 1.64521 D41 -2.92231 0.00001 0.00000 -0.00123 -0.00123 -2.92354 D42 -0.31840 -0.00003 0.00000 0.00056 0.00056 -0.31784 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004791 0.001800 NO RMS Displacement 0.001487 0.001200 NO Predicted change in Energy=-1.122155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028009 0.025859 -0.002056 2 6 0 -0.013784 0.034775 1.391078 3 6 0 1.171754 0.031098 2.122911 4 6 0 2.086768 -1.910548 1.611179 5 6 0 1.171016 -2.478925 0.728315 6 6 0 0.887321 -1.915591 -0.513967 7 1 0 -0.976201 -0.025800 -0.531028 8 1 0 -0.914302 -0.312027 1.900368 9 1 0 0.425074 -3.153867 1.150932 10 1 0 1.681944 -1.409137 -1.055564 11 1 0 0.126002 -2.363303 -1.147602 12 1 0 0.758463 0.549280 -0.539398 13 1 0 1.135036 -0.016428 3.208240 14 1 0 2.037037 0.554733 1.724991 15 1 0 2.960167 -1.403902 1.209023 16 1 0 2.236531 -2.354370 2.592066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.440275 1.393231 0.000000 4 C 3.290057 2.871418 2.206605 0.000000 5 C 2.871418 2.856868 2.871430 1.393234 0.000000 6 C 2.206605 2.871430 3.289928 2.440275 1.393231 7 H 1.086990 2.150443 3.414724 4.186060 3.494897 8 H 2.125770 1.091137 2.125768 3.412524 3.227647 9 H 3.412524 3.227647 3.412664 2.125770 1.091137 10 H 2.468407 3.308540 3.526653 2.743504 2.141896 11 H 2.654070 3.495027 4.186049 3.414742 2.150462 12 H 1.086852 2.141919 2.743577 3.527056 3.308674 13 H 3.414742 2.150462 1.086989 2.654070 3.495027 14 H 2.743504 2.141896 1.086853 2.468407 3.308540 15 H 3.527056 3.308674 2.468367 1.086852 2.141919 16 H 4.186060 3.494897 2.654112 1.086990 2.150443 6 7 8 9 10 6 C 0.000000 7 H 2.654112 0.000000 8 H 3.412664 2.448968 0.000000 9 H 2.125768 3.818031 3.229805 0.000000 10 H 1.086853 3.042120 4.084322 3.080979 0.000000 11 H 1.086989 2.656865 3.818388 2.449019 1.827528 12 H 2.468367 1.827525 3.080982 4.084319 2.225903 13 H 4.186049 4.294127 2.449019 3.818388 4.518714 14 H 3.526653 3.808706 3.080979 4.084322 3.422626 15 H 2.743577 4.519064 4.084319 3.080982 2.600431 16 H 3.414724 5.049515 3.818031 2.448968 3.808706 11 12 13 14 15 11 H 0.000000 12 H 3.041884 0.000000 13 H 5.049686 3.808756 0.000000 14 H 4.518714 2.600431 1.827528 0.000000 15 H 3.808756 3.423360 3.041884 2.225903 0.000000 16 H 4.294127 4.519064 2.656865 3.042120 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620175 1.523648 0.176906 2 6 0 -0.620175 1.286782 -0.411762 3 6 0 -1.578114 0.464180 0.177113 4 6 0 -0.620175 -1.523648 0.176906 5 6 0 0.620175 -1.286782 -0.411762 6 6 0 1.578114 -0.464180 0.177113 7 1 0 1.357416 2.128808 -0.344442 8 1 0 -0.701214 1.454720 -1.486848 9 1 0 0.701214 -1.454720 -1.486848 10 1 0 1.654287 -0.438095 1.260979 11 1 0 2.510942 -0.264582 -0.343980 12 1 0 0.688209 1.567232 1.260750 13 1 0 -2.510942 0.264582 -0.343980 14 1 0 -1.654287 0.438095 1.260979 15 1 0 -0.688209 -1.567232 1.260750 16 1 0 -1.357416 -2.128808 -0.344442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421821 3.5672078 2.2803652 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1468327036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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. SCF Done: E(RB+HF-LYP) = -234.543078735 A.U. after 11 cycles Convg = 0.4711D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075892 0.000078560 -0.000018158 2 6 -0.000026035 -0.000063283 0.000014979 3 6 0.000048167 0.000010663 -0.000025759 4 6 0.000056117 -0.000090831 0.000029350 5 6 -0.000060492 0.000009587 0.000033996 6 6 0.000033176 0.000039816 -0.000020282 7 1 0.000015226 -0.000020445 -0.000003874 8 1 0.000015896 -0.000003832 0.000005865 9 1 -0.000003937 0.000011253 -0.000012634 10 1 -0.000007874 0.000017644 0.000018246 11 1 0.000003162 0.000008739 -0.000004984 12 1 -0.000003817 0.000004025 -0.000006220 13 1 0.000010214 -0.000000438 -0.000002586 14 1 -0.000000631 -0.000022921 -0.000013432 15 1 0.000006398 -0.000002423 0.000004759 16 1 -0.000009678 0.000023888 0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090831 RMS 0.000030358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049457 RMS 0.000019168 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.03701 -0.00313 0.00747 0.00774 0.01301 Eigenvalues --- 0.01500 0.02538 0.02668 0.03239 0.03336 Eigenvalues --- 0.03973 0.04144 0.04424 0.05093 0.05371 Eigenvalues --- 0.05564 0.05589 0.05663 0.05893 0.06185 Eigenvalues --- 0.07152 0.07250 0.08182 0.11016 0.11040 Eigenvalues --- 0.12232 0.13622 0.18723 0.37751 0.37863 Eigenvalues --- 0.38201 0.38324 0.38583 0.38812 0.38814 Eigenvalues --- 0.38873 0.38888 0.38889 0.40953 0.46154 Eigenvalues --- 0.46439 0.546861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09994 0.56696 -0.00107 -0.00197 0.10012 R6 R7 R8 R9 R10 1 -0.00004 -0.56696 0.00100 0.00205 0.09994 R11 R12 R13 R14 R15 1 0.00197 0.00107 -0.10012 0.00004 -0.00205 R16 A1 A2 A3 A4 1 -0.00100 -0.10185 0.04008 0.04633 0.00184 A5 A6 A7 A8 A9 1 -0.10399 0.01831 0.00041 0.01000 -0.01037 A10 A11 A12 A13 A14 1 0.10137 -0.03968 -0.04669 -0.00313 0.10588 A15 A16 A17 A18 A19 1 -0.01837 0.10185 0.10399 -0.00184 -0.04633 A20 A21 A22 A23 A24 1 -0.04008 -0.01831 -0.00041 -0.01000 0.01037 A25 A26 A27 A28 A29 1 -0.10137 -0.10588 0.00313 0.04669 0.03968 A30 D1 D2 D3 D4 1 0.01837 -0.05052 -0.04851 -0.10138 -0.09937 D5 D6 D7 D8 D9 1 0.11845 0.12046 0.00038 -0.00318 0.00279 D10 D11 D12 D13 D14 1 -0.00170 -0.00526 0.00071 0.00403 0.00047 D15 D16 D17 D18 D19 1 0.00644 -0.05033 -0.09943 0.12047 -0.04821 D20 D21 D22 D23 D24 1 -0.09732 0.12259 -0.00038 -0.00403 0.00170 D25 D26 D27 D28 D29 1 -0.00279 -0.00644 -0.00071 0.00318 -0.00047 D30 D31 D32 D33 D34 1 0.00526 0.05052 0.04851 -0.11845 -0.12046 D35 D36 D37 D38 D39 1 0.10138 0.09937 0.05033 -0.12047 0.09943 D40 D41 D42 1 0.04821 -0.12259 0.09732 RFO step: Lambda0=0.000000000D+00 Lambda=-3.13461735D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.008 Iteration 1 RMS(Cart)= 0.03739468 RMS(Int)= 0.00060396 Iteration 2 RMS(Cart)= 0.00075824 RMS(Int)= 0.00018202 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00018202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00001 0.00000 -0.00136 -0.00137 2.63146 R2 4.16988 -0.00001 0.00000 0.05651 0.05651 4.22639 R3 2.05411 -0.00001 0.00000 -0.00096 -0.00096 2.05315 R4 2.05385 0.00000 0.00000 -0.00049 -0.00049 2.05336 R5 2.63283 0.00004 0.00000 -0.00222 -0.00221 2.63062 R6 2.06195 -0.00001 0.00000 -0.00064 -0.00064 2.06131 R7 4.16988 -0.00001 0.00000 0.05651 0.05651 4.22639 R8 2.05411 0.00000 0.00000 -0.00092 -0.00092 2.05319 R9 2.05385 -0.00001 0.00000 -0.00057 -0.00057 2.05329 R10 2.63283 0.00001 0.00000 -0.00136 -0.00137 2.63146 R11 2.05385 0.00000 0.00000 -0.00049 -0.00049 2.05336 R12 2.05411 -0.00001 0.00000 -0.00096 -0.00096 2.05315 R13 2.63283 0.00004 0.00000 -0.00222 -0.00221 2.63062 R14 2.06195 -0.00001 0.00000 -0.00064 -0.00064 2.06131 R15 2.05385 -0.00001 0.00000 -0.00057 -0.00057 2.05329 R16 2.05411 0.00000 0.00000 -0.00092 -0.00092 2.05319 A1 1.80634 -0.00005 0.00000 -0.01483 -0.01542 1.79091 A2 2.08957 0.00003 0.00000 0.00736 0.00737 2.09694 A3 2.07590 0.00000 0.00000 0.00440 0.00416 2.08006 A4 1.77944 0.00001 0.00000 0.00035 0.00069 1.78014 A5 1.57965 0.00001 0.00000 -0.01457 -0.01441 1.56525 A6 1.99711 -0.00001 0.00000 0.00305 0.00290 2.00001 A7 2.13402 0.00000 0.00000 0.00273 0.00237 2.13638 A8 2.04458 0.00002 0.00000 0.00410 0.00416 2.04874 A9 2.04458 -0.00002 0.00000 -0.00025 -0.00019 2.04439 A10 1.80633 0.00003 0.00000 -0.00587 -0.00643 1.79989 A11 2.08961 -0.00001 0.00000 0.00453 0.00447 2.09407 A12 2.07586 0.00000 0.00000 0.00174 0.00172 2.07759 A13 1.77940 -0.00003 0.00000 -0.01545 -0.01514 1.76426 A14 1.57969 0.00000 0.00000 -0.00185 -0.00173 1.57796 A15 1.99711 0.00001 0.00000 0.00581 0.00568 2.00279 A16 1.80634 -0.00005 0.00000 -0.01483 -0.01542 1.79091 A17 1.57965 0.00001 0.00000 -0.01457 -0.01441 1.56525 A18 1.77944 0.00001 0.00000 0.00035 0.00069 1.78014 A19 2.07590 0.00000 0.00000 0.00440 0.00416 2.08006 A20 2.08957 0.00003 0.00000 0.00736 0.00737 2.09694 A21 1.99711 -0.00001 0.00000 0.00305 0.00290 2.00001 A22 2.13402 0.00000 0.00000 0.00273 0.00237 2.13638 A23 2.04458 0.00002 0.00000 0.00410 0.00416 2.04874 A24 2.04458 -0.00002 0.00000 -0.00025 -0.00019 2.04439 A25 1.80633 0.00003 0.00000 -0.00587 -0.00643 1.79989 A26 1.57969 0.00000 0.00000 -0.00185 -0.00173 1.57796 A27 1.77940 -0.00003 0.00000 -0.01545 -0.01514 1.76426 A28 2.07586 0.00000 0.00000 0.00174 0.00172 2.07759 A29 2.08961 -0.00001 0.00000 0.00453 0.00447 2.09407 A30 1.99711 0.00001 0.00000 0.00581 0.00568 2.00279 D1 1.12024 -0.00001 0.00000 -0.01023 -0.01039 1.10985 D2 -1.64542 -0.00001 0.00000 -0.02998 -0.03003 -1.67545 D3 3.08334 -0.00002 0.00000 -0.01678 -0.01700 3.06633 D4 0.31768 -0.00003 0.00000 -0.03653 -0.03664 0.28104 D5 -0.59416 0.00001 0.00000 0.01445 0.01451 -0.57965 D6 2.92336 0.00000 0.00000 -0.00530 -0.00512 2.91824 D7 0.00022 0.00002 0.00000 0.05963 0.05955 0.05977 D8 -2.09390 0.00001 0.00000 0.05921 0.05918 -2.03471 D9 2.17999 0.00001 0.00000 0.05537 0.05535 2.23533 D10 -2.17953 0.00001 0.00000 0.05759 0.05757 -2.12197 D11 2.00953 0.00000 0.00000 0.05718 0.05720 2.06673 D12 0.00024 0.00000 0.00000 0.05333 0.05336 0.05359 D13 2.09436 0.00001 0.00000 0.05789 0.05790 2.15227 D14 0.00024 0.00000 0.00000 0.05747 0.05754 0.05778 D15 -2.00905 0.00000 0.00000 0.05363 0.05370 -1.95536 D16 -1.12045 -0.00005 0.00000 -0.05121 -0.05098 -1.17143 D17 -3.08350 -0.00002 0.00000 -0.02987 -0.02962 -3.11312 D18 0.59398 -0.00002 0.00000 -0.05632 -0.05631 0.53768 D19 1.64521 -0.00003 0.00000 -0.03058 -0.03051 1.61470 D20 -0.31784 -0.00001 0.00000 -0.00924 -0.00916 -0.32699 D21 -2.92354 -0.00001 0.00000 -0.03569 -0.03584 -2.95938 D22 0.00022 0.00002 0.00000 0.05963 0.05955 0.05977 D23 2.09436 0.00001 0.00000 0.05789 0.05790 2.15227 D24 -2.17953 0.00001 0.00000 0.05759 0.05757 -2.12197 D25 2.17999 0.00001 0.00000 0.05537 0.05535 2.23533 D26 -2.00905 0.00000 0.00000 0.05363 0.05370 -1.95536 D27 0.00024 0.00000 0.00000 0.05333 0.05336 0.05359 D28 -2.09390 0.00001 0.00000 0.05921 0.05918 -2.03471 D29 0.00024 0.00000 0.00000 0.05747 0.05754 0.05778 D30 2.00953 0.00000 0.00000 0.05718 0.05720 2.06673 D31 1.12024 -0.00001 0.00000 -0.01023 -0.01039 1.10985 D32 -1.64542 -0.00001 0.00000 -0.02998 -0.03003 -1.67545 D33 -0.59416 0.00001 0.00000 0.01445 0.01451 -0.57965 D34 2.92336 0.00000 0.00000 -0.00530 -0.00512 2.91824 D35 3.08334 -0.00002 0.00000 -0.01678 -0.01700 3.06633 D36 0.31768 -0.00003 0.00000 -0.03653 -0.03664 0.28104 D37 -1.12045 -0.00005 0.00000 -0.05121 -0.05098 -1.17143 D38 0.59398 -0.00002 0.00000 -0.05632 -0.05631 0.53768 D39 -3.08350 -0.00002 0.00000 -0.02987 -0.02962 -3.11312 D40 1.64521 -0.00003 0.00000 -0.03058 -0.03051 1.61470 D41 -2.92354 -0.00001 0.00000 -0.03569 -0.03584 -2.95938 D42 -0.31784 -0.00001 0.00000 -0.00924 -0.00916 -0.32699 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.113807 0.001800 NO RMS Displacement 0.037519 0.001200 NO Predicted change in Energy=-1.661097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063641 0.032717 0.004795 2 6 0 -0.015353 0.033163 1.396466 3 6 0 1.184966 0.050613 2.101282 4 6 0 2.081059 -1.943061 1.627728 5 6 0 1.165995 -2.481402 0.726657 6 6 0 0.918161 -1.907768 -0.517272 7 1 0 -1.017736 -0.051813 -0.508035 8 1 0 -0.900099 -0.317778 1.929294 9 1 0 0.404142 -3.152292 1.125814 10 1 0 1.719877 -1.375400 -1.021688 11 1 0 0.176173 -2.345884 -1.179085 12 1 0 0.703556 0.563753 -0.552063 13 1 0 1.177273 0.023499 3.187420 14 1 0 2.045654 0.549883 1.664767 15 1 0 2.969624 -1.446580 1.247413 16 1 0 2.195166 -2.379802 2.615996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392509 0.000000 3 C 2.440205 1.392062 0.000000 4 C 3.337267 2.890309 2.236509 0.000000 5 C 2.890309 2.857842 2.881154 1.392509 0.000000 6 C 2.236509 2.881154 3.280741 2.440205 1.392062 7 H 1.086479 2.153861 3.416273 4.211986 3.492284 8 H 2.127489 1.090798 2.124332 3.408781 3.224337 9 H 3.408781 3.224337 3.437997 2.127489 1.090798 10 H 2.493470 3.292801 3.474562 2.733513 2.141666 11 H 2.667738 3.511411 4.185889 3.416000 2.151735 12 H 1.086591 2.143623 2.745051 3.596264 3.334957 13 H 3.416000 2.151735 1.086504 2.667738 3.511411 14 H 2.733513 2.141666 1.086553 2.493470 3.292801 15 H 3.596264 3.334957 2.481064 1.086591 2.143623 16 H 4.211986 3.492284 2.681856 1.086479 2.153861 6 7 8 9 10 6 C 0.000000 7 H 2.681856 0.000000 8 H 3.437997 2.454618 0.000000 9 H 2.124332 3.782085 3.221971 0.000000 10 H 1.086553 3.083868 4.085478 3.082250 0.000000 11 H 1.086504 2.671794 3.864401 2.452514 1.830201 12 H 2.481064 1.828581 3.083170 4.088265 2.239144 13 H 4.185889 4.298852 2.452514 3.864401 4.468548 14 H 3.474562 3.803612 3.082250 4.085478 3.321127 15 H 2.745051 4.574496 4.088265 3.083170 2.591477 16 H 3.416273 5.049935 3.782085 2.454618 3.803612 11 12 13 14 15 11 H 0.000000 12 H 3.022793 0.000000 13 H 5.067795 3.807888 0.000000 14 H 4.468548 2.591477 1.830201 0.000000 15 H 3.807888 3.523438 3.022793 2.239144 0.000000 16 H 4.298852 4.574496 2.671794 3.083868 1.828581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622519 1.548163 0.150463 2 6 0 -0.622519 1.286190 -0.415515 3 6 0 -1.569415 0.477233 0.206428 4 6 0 -0.622519 -1.548163 0.150463 5 6 0 0.622519 -1.286190 -0.415515 6 6 0 1.569415 -0.477233 0.206428 7 1 0 1.360271 2.127234 -0.398023 8 1 0 -0.726786 1.437726 -1.490692 9 1 0 0.726786 -1.437726 -1.490692 10 1 0 1.600902 -0.441115 1.291925 11 1 0 2.518640 -0.277648 -0.283090 12 1 0 0.710040 1.612295 1.231623 13 1 0 -2.518640 0.277648 -0.283090 14 1 0 -1.600902 0.441115 1.291925 15 1 0 -0.710040 -1.612295 1.231623 16 1 0 -1.360271 -2.127234 -0.398023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4391318 3.5201009 2.2637884 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6354853878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Harris functional with IExCor= 402 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= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.542906635 A.U. after 10 cycles Convg = 0.4448D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001504345 -0.001585650 -0.000020835 2 6 0.000439379 0.000911414 0.000044026 3 6 -0.000510241 -0.000744647 0.000290810 4 6 -0.000880317 0.001972903 -0.000332369 5 6 0.000709930 -0.000198187 -0.000694542 6 6 -0.000823053 -0.000082756 0.000463843 7 1 -0.000325308 0.000248954 0.000265759 8 1 -0.000191550 0.000025772 -0.000050277 9 1 0.000019047 -0.000132822 0.000147914 10 1 0.000188257 -0.000254870 -0.000245188 11 1 -0.000133763 0.000064835 -0.000077307 12 1 -0.000008550 -0.000000904 0.000029843 13 1 0.000075396 -0.000101057 0.000110344 14 1 0.000009776 0.000377764 0.000133100 15 1 -0.000021943 -0.000018019 -0.000012584 16 1 -0.000051404 -0.000482731 -0.000052538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001972903 RMS 0.000546608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000727395 RMS 0.000295935 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.03701 0.00251 0.00747 0.00943 0.01301 Eigenvalues --- 0.01504 0.02538 0.02667 0.03233 0.03340 Eigenvalues --- 0.03974 0.04143 0.04424 0.05093 0.05507 Eigenvalues --- 0.05554 0.05580 0.05662 0.05891 0.06184 Eigenvalues --- 0.07086 0.07249 0.08173 0.11010 0.11071 Eigenvalues --- 0.12228 0.13780 0.18725 0.37751 0.37848 Eigenvalues --- 0.38203 0.38324 0.38582 0.38798 0.38812 Eigenvalues --- 0.38873 0.38884 0.38889 0.40948 0.46125 Eigenvalues --- 0.46456 0.547371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09963 0.56647 -0.00107 -0.00197 0.10063 R6 R7 R8 R9 R10 1 -0.00004 -0.56647 0.00100 0.00205 0.09963 R11 R12 R13 R14 R15 1 0.00197 0.00107 -0.10063 0.00004 -0.00205 R16 A1 A2 A3 A4 1 -0.00100 -0.10127 0.03773 0.04347 0.00275 A5 A6 A7 A8 A9 1 -0.10409 0.01675 0.00433 0.00825 -0.01244 A10 A11 A12 A13 A14 1 0.10211 -0.03878 -0.04432 -0.00378 0.10550 A15 A16 A17 A18 A19 1 -0.01642 0.10127 0.10409 -0.00275 -0.04347 A20 A21 A22 A23 A24 1 -0.03773 -0.01675 -0.00433 -0.00825 0.01244 A25 A26 A27 A28 A29 1 -0.10211 -0.10550 0.00378 0.04432 0.03878 A30 D1 D2 D3 D4 1 0.01642 -0.05108 -0.04908 -0.10231 -0.10031 D5 D6 D7 D8 D9 1 0.11891 0.12091 -0.00216 -0.00466 0.00138 D10 D11 D12 D13 D14 1 -0.00291 -0.00541 0.00063 0.00380 0.00129 D15 D16 D17 D18 D19 1 0.00733 -0.05058 -0.09993 0.12120 -0.04862 D20 D21 D22 D23 D24 1 -0.09797 0.12316 0.00216 -0.00380 0.00291 D25 D26 D27 D28 D29 1 -0.00138 -0.00733 -0.00063 0.00466 -0.00129 D30 D31 D32 D33 D34 1 0.00541 0.05108 0.04908 -0.11891 -0.12091 D35 D36 D37 D38 D39 1 0.10231 0.10031 0.05058 -0.12120 0.09993 D40 D41 D42 1 0.04862 -0.12316 0.09797 RFO step: Lambda0=0.000000000D+00 Lambda=-3.26062014D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03085434 RMS(Int)= 0.00042805 Iteration 2 RMS(Cart)= 0.00052293 RMS(Int)= 0.00012829 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00012829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63146 -0.00002 0.00000 0.00146 0.00145 2.63292 R2 4.22639 -0.00051 0.00000 -0.05242 -0.05242 4.17396 R3 2.05315 0.00014 0.00000 0.00092 0.00092 2.05407 R4 2.05336 -0.00002 0.00000 0.00041 0.00041 2.05377 R5 2.63062 -0.00059 0.00000 0.00187 0.00188 2.63250 R6 2.06131 0.00012 0.00000 0.00059 0.00059 2.06190 R7 4.22639 -0.00051 0.00000 -0.05242 -0.05242 4.17396 R8 2.05319 0.00011 0.00000 0.00083 0.00083 2.05403 R9 2.05329 0.00013 0.00000 0.00057 0.00057 2.05386 R10 2.63146 -0.00002 0.00000 0.00146 0.00145 2.63292 R11 2.05336 -0.00002 0.00000 0.00041 0.00041 2.05377 R12 2.05315 0.00014 0.00000 0.00092 0.00092 2.05407 R13 2.63062 -0.00059 0.00000 0.00187 0.00188 2.63250 R14 2.06131 0.00012 0.00000 0.00059 0.00059 2.06190 R15 2.05329 0.00013 0.00000 0.00057 0.00057 2.05386 R16 2.05319 0.00011 0.00000 0.00083 0.00083 2.05403 A1 1.79091 0.00073 0.00000 0.01510 0.01471 1.80562 A2 2.09694 -0.00045 0.00000 -0.00767 -0.00769 2.08925 A3 2.08006 0.00009 0.00000 -0.00297 -0.00319 2.07687 A4 1.78014 -0.00014 0.00000 0.00002 0.00027 1.78041 A5 1.56525 -0.00011 0.00000 0.01236 0.01246 1.57771 A6 2.00001 0.00014 0.00000 -0.00254 -0.00267 1.99734 A7 2.13638 0.00013 0.00000 -0.00190 -0.00217 2.13421 A8 2.04874 -0.00038 0.00000 -0.00396 -0.00393 2.04481 A9 2.04439 0.00020 0.00000 0.00019 0.00022 2.04462 A10 1.79989 -0.00056 0.00000 0.00598 0.00559 1.80548 A11 2.09407 0.00016 0.00000 -0.00335 -0.00341 2.09066 A12 2.07759 -0.00004 0.00000 -0.00218 -0.00220 2.07538 A13 1.76426 0.00046 0.00000 0.01291 0.01312 1.77738 A14 1.57796 0.00007 0.00000 0.00248 0.00257 1.58053 A15 2.00279 -0.00010 0.00000 -0.00510 -0.00521 1.99758 A16 1.79091 0.00073 0.00000 0.01510 0.01471 1.80562 A17 1.56525 -0.00011 0.00000 0.01236 0.01246 1.57771 A18 1.78014 -0.00014 0.00000 0.00002 0.00027 1.78041 A19 2.08006 0.00009 0.00000 -0.00297 -0.00319 2.07687 A20 2.09694 -0.00045 0.00000 -0.00767 -0.00769 2.08925 A21 2.00001 0.00014 0.00000 -0.00254 -0.00267 1.99734 A22 2.13638 0.00013 0.00000 -0.00190 -0.00217 2.13421 A23 2.04874 -0.00038 0.00000 -0.00396 -0.00393 2.04481 A24 2.04439 0.00020 0.00000 0.00019 0.00022 2.04462 A25 1.79989 -0.00056 0.00000 0.00598 0.00559 1.80548 A26 1.57796 0.00007 0.00000 0.00248 0.00257 1.58053 A27 1.76426 0.00046 0.00000 0.01291 0.01312 1.77738 A28 2.07759 -0.00004 0.00000 -0.00218 -0.00220 2.07538 A29 2.09407 0.00016 0.00000 -0.00335 -0.00341 2.09066 A30 2.00279 -0.00010 0.00000 -0.00510 -0.00521 1.99758 D1 1.10985 0.00019 0.00000 0.00673 0.00663 1.11647 D2 -1.67545 0.00029 0.00000 0.02489 0.02486 -1.65059 D3 3.06633 0.00032 0.00000 0.01394 0.01377 3.08011 D4 0.28104 0.00042 0.00000 0.03210 0.03201 0.31305 D5 -0.57965 -0.00013 0.00000 -0.01591 -0.01586 -0.59550 D6 2.91824 -0.00003 0.00000 0.00226 0.00238 2.92062 D7 0.05977 -0.00025 0.00000 -0.04857 -0.04863 0.01114 D8 -2.03471 -0.00014 0.00000 -0.04785 -0.04787 -2.08259 D9 2.23533 -0.00011 0.00000 -0.04447 -0.04449 2.19084 D10 -2.12197 0.00001 0.00000 -0.04638 -0.04641 -2.16837 D11 2.06673 0.00011 0.00000 -0.04566 -0.04565 2.02108 D12 0.05359 0.00015 0.00000 -0.04228 -0.04227 0.01132 D13 2.15227 -0.00010 0.00000 -0.04664 -0.04662 2.10564 D14 0.05778 0.00001 0.00000 -0.04592 -0.04586 0.01192 D15 -1.95536 0.00005 0.00000 -0.04254 -0.04248 -1.99784 D16 -1.17143 0.00067 0.00000 0.04407 0.04422 -1.12721 D17 -3.11312 0.00041 0.00000 0.02530 0.02548 -3.08764 D18 0.53768 0.00040 0.00000 0.04987 0.04987 0.58755 D19 1.61470 0.00045 0.00000 0.02515 0.02519 1.63989 D20 -0.32699 0.00020 0.00000 0.00639 0.00645 -0.32054 D21 -2.95938 0.00018 0.00000 0.03096 0.03085 -2.92853 D22 0.05977 -0.00025 0.00000 -0.04857 -0.04863 0.01114 D23 2.15227 -0.00010 0.00000 -0.04664 -0.04662 2.10564 D24 -2.12197 0.00001 0.00000 -0.04638 -0.04641 -2.16837 D25 2.23533 -0.00011 0.00000 -0.04447 -0.04449 2.19084 D26 -1.95536 0.00005 0.00000 -0.04254 -0.04248 -1.99784 D27 0.05359 0.00015 0.00000 -0.04228 -0.04227 0.01132 D28 -2.03471 -0.00014 0.00000 -0.04785 -0.04787 -2.08259 D29 0.05778 0.00001 0.00000 -0.04592 -0.04586 0.01192 D30 2.06673 0.00011 0.00000 -0.04566 -0.04565 2.02108 D31 1.10985 0.00019 0.00000 0.00673 0.00663 1.11647 D32 -1.67545 0.00029 0.00000 0.02489 0.02486 -1.65059 D33 -0.57965 -0.00013 0.00000 -0.01591 -0.01586 -0.59550 D34 2.91824 -0.00003 0.00000 0.00226 0.00238 2.92062 D35 3.06633 0.00032 0.00000 0.01394 0.01377 3.08011 D36 0.28104 0.00042 0.00000 0.03210 0.03201 0.31305 D37 -1.17143 0.00067 0.00000 0.04407 0.04422 -1.12721 D38 0.53768 0.00040 0.00000 0.04987 0.04987 0.58755 D39 -3.11312 0.00041 0.00000 0.02530 0.02548 -3.08764 D40 1.61470 0.00045 0.00000 0.02515 0.02519 1.63989 D41 -2.95938 0.00018 0.00000 0.03096 0.03085 -2.92853 D42 -0.32699 0.00020 0.00000 0.00639 0.00645 -0.32054 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.093852 0.001800 NO RMS Displacement 0.030751 0.001200 NO Predicted change in Energy=-1.731631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033446 0.025115 -0.000859 2 6 0 -0.013449 0.034655 1.392243 3 6 0 1.174834 0.033796 2.119285 4 6 0 2.084493 -1.914589 1.614347 5 6 0 1.170213 -2.479096 0.727415 6 6 0 0.892223 -1.913336 -0.514859 7 1 0 -0.983698 -0.031824 -0.525532 8 1 0 -0.911468 -0.312513 1.905624 9 1 0 0.421721 -3.153703 1.145970 10 1 0 1.688831 -1.403096 -1.049958 11 1 0 0.134789 -2.359576 -1.154085 12 1 0 0.748498 0.550717 -0.542577 13 1 0 1.143569 -0.009407 3.204920 14 1 0 2.038902 0.554122 1.714432 15 1 0 2.961602 -1.410632 1.217031 16 1 0 2.227205 -2.358786 2.596092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393279 0.000000 3 C 2.440293 1.393057 0.000000 4 C 3.294998 2.872324 2.208767 0.000000 5 C 2.872324 2.856920 2.872621 1.393279 0.000000 6 C 2.208767 2.872621 3.287843 2.440293 1.393057 7 H 1.086969 2.150270 3.414472 4.187802 3.492613 8 H 2.125933 1.091111 2.125614 3.409879 3.227328 9 H 3.409879 3.227328 3.416822 2.125933 1.091111 10 H 2.471160 3.305939 3.517521 2.741660 2.141447 11 H 2.654238 3.498300 4.186273 3.415198 2.150914 12 H 1.086808 2.142525 2.744901 3.537646 3.312172 13 H 3.415198 2.150914 1.086944 2.654238 3.498300 14 H 2.741660 2.141447 1.086857 2.471160 3.305939 15 H 3.537646 3.312172 2.468396 1.086808 2.142525 16 H 4.187802 3.492613 2.656931 1.086969 2.150270 6 7 8 9 10 6 C 0.000000 7 H 2.656931 0.000000 8 H 3.416822 2.448371 0.000000 9 H 2.125614 3.809888 3.229059 0.000000 10 H 1.086857 3.049233 4.084897 3.080956 0.000000 11 H 1.086944 2.657916 3.827131 2.450147 1.827770 12 H 2.468396 1.827606 3.081289 4.084201 2.226891 13 H 4.186273 4.294419 2.450147 3.827131 4.510396 14 H 3.517521 3.807476 3.080956 4.084897 3.405158 15 H 2.744901 4.528027 4.084201 3.081289 2.599854 16 H 3.414472 5.046701 3.809888 2.448371 3.807476 11 12 13 14 15 11 H 0.000000 12 H 3.036508 0.000000 13 H 5.053895 3.809667 0.000000 14 H 4.510396 2.599854 1.827770 0.000000 15 H 3.809667 3.441067 3.036508 2.226891 0.000000 16 H 4.294419 4.528027 2.657916 3.049233 1.827606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621057 1.525956 0.171899 2 6 0 -0.621057 1.286385 -0.412040 3 6 0 -1.576680 0.465356 0.182353 4 6 0 -0.621057 -1.525956 0.171899 5 6 0 0.621057 -1.286385 -0.412040 6 6 0 1.576680 -0.465356 0.182353 7 1 0 1.357150 2.127308 -0.355399 8 1 0 -0.706208 1.451887 -1.487159 9 1 0 0.706208 -1.451887 -1.487159 10 1 0 1.645130 -0.438547 1.266721 11 1 0 2.512901 -0.266066 -0.332643 12 1 0 0.693325 1.574654 1.255208 13 1 0 -2.512901 0.266066 -0.332643 14 1 0 -1.645130 0.438547 1.266721 15 1 0 -0.693325 -1.574654 1.255208 16 1 0 -1.357150 -2.127308 -0.355399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4417808 3.5638408 2.2791254 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1085313730 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Harris functional with IExCor= 402 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= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543078663 A.U. after 10 cycles Convg = 0.2565D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007663 -0.000050354 0.000005878 2 6 0.000005927 0.000009107 -0.000016881 3 6 0.000020125 -0.000042915 -0.000019011 4 6 -0.000039223 0.000030769 0.000011985 5 6 0.000018856 0.000006273 0.000002854 6 6 -0.000015137 0.000046010 0.000016188 7 1 0.000012347 0.000014483 -0.000021811 8 1 0.000003776 -0.000000882 0.000007809 9 1 -0.000005173 0.000000015 -0.000007018 10 1 -0.000015391 -0.000004406 -0.000027294 11 1 -0.000018763 -0.000001262 0.000019429 12 1 0.000012052 0.000005096 0.000022891 13 1 -0.000017055 -0.000020965 0.000000844 14 1 0.000012252 0.000002458 0.000029071 15 1 -0.000009404 -0.000003453 -0.000024390 16 1 0.000027149 0.000010027 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050354 RMS 0.000019345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047804 RMS 0.000010512 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 Eigenvalues --- -0.03701 0.00243 0.00747 0.00900 0.01301 Eigenvalues --- 0.01510 0.02538 0.02668 0.03229 0.03341 Eigenvalues --- 0.03975 0.04144 0.04424 0.05093 0.05512 Eigenvalues --- 0.05553 0.05585 0.05663 0.05890 0.06185 Eigenvalues --- 0.07063 0.07250 0.08157 0.11015 0.11077 Eigenvalues --- 0.12232 0.13799 0.18722 0.37751 0.37844 Eigenvalues --- 0.38203 0.38324 0.38583 0.38801 0.38812 Eigenvalues --- 0.38873 0.38883 0.38889 0.40952 0.46152 Eigenvalues --- 0.46459 0.547861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09992 0.56692 -0.00107 -0.00197 0.10016 R6 R7 R8 R9 R10 1 -0.00004 -0.56692 0.00100 0.00205 0.09992 R11 R12 R13 R14 R15 1 0.00197 0.00107 -0.10016 0.00004 -0.00205 R16 A1 A2 A3 A4 1 -0.00100 -0.10180 0.03988 0.04620 0.00189 A5 A6 A7 A8 A9 1 -0.10398 0.01824 0.00105 0.00969 -0.01070 A10 A11 A12 A13 A14 1 0.10143 -0.03965 -0.04645 -0.00317 0.10586 A15 A16 A17 A18 A19 1 -0.01818 0.10180 0.10398 -0.00189 -0.04620 A20 A21 A22 A23 A24 1 -0.03988 -0.01824 -0.00105 -0.00969 0.01070 A25 A26 A27 A28 A29 1 -0.10143 -0.10586 0.00317 0.04645 0.03965 A30 D1 D2 D3 D4 1 0.01818 -0.05063 -0.04860 -0.10146 -0.09942 D5 D6 D7 D8 D9 1 0.11847 0.12051 -0.00006 -0.00339 0.00257 D10 D11 D12 D13 D14 1 -0.00191 -0.00524 0.00072 0.00390 0.00057 D15 D16 D17 D18 D19 1 0.00653 -0.05027 -0.09945 0.12055 -0.04819 D20 D21 D22 D23 D24 1 -0.09738 0.12262 0.00006 -0.00390 0.00191 D25 D26 D27 D28 D29 1 -0.00257 -0.00653 -0.00072 0.00339 -0.00057 D30 D31 D32 D33 D34 1 0.00524 0.05063 0.04860 -0.11847 -0.12051 D35 D36 D37 D38 D39 1 0.10146 0.09942 0.05027 -0.12055 0.09945 D40 D41 D42 1 0.04819 -0.12262 0.09738 RFO step: Lambda0=0.000000000D+00 Lambda=-2.08495617D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00355047 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63292 -0.00001 0.00000 -0.00006 -0.00006 2.63285 R2 4.17396 -0.00005 0.00000 -0.00265 -0.00265 4.17132 R3 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R4 2.05377 0.00000 0.00000 0.00005 0.00005 2.05382 R5 2.63250 -0.00001 0.00000 0.00019 0.00019 2.63269 R6 2.06190 0.00000 0.00000 0.00001 0.00001 2.06191 R7 4.17396 -0.00005 0.00000 -0.00265 -0.00265 4.17132 R8 2.05403 0.00000 0.00000 0.00004 0.00004 2.05406 R9 2.05386 0.00000 0.00000 -0.00002 -0.00002 2.05384 R10 2.63292 -0.00001 0.00000 -0.00006 -0.00006 2.63285 R11 2.05377 0.00000 0.00000 0.00005 0.00005 2.05382 R12 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R13 2.63250 -0.00001 0.00000 0.00019 0.00019 2.63269 R14 2.06190 0.00000 0.00000 0.00001 0.00001 2.06191 R15 2.05386 0.00000 0.00000 -0.00002 -0.00002 2.05384 R16 2.05403 0.00000 0.00000 0.00004 0.00004 2.05406 A1 1.80562 0.00000 0.00000 0.00010 0.00009 1.80571 A2 2.08925 0.00001 0.00000 0.00055 0.00055 2.08980 A3 2.07687 0.00000 0.00000 -0.00067 -0.00067 2.07620 A4 1.78041 0.00000 0.00000 -0.00072 -0.00072 1.77969 A5 1.57771 0.00001 0.00000 0.00112 0.00112 1.57883 A6 1.99734 0.00000 0.00000 -0.00015 -0.00015 1.99719 A7 2.13421 0.00001 0.00000 -0.00016 -0.00016 2.13405 A8 2.04481 0.00000 0.00000 -0.00001 -0.00001 2.04480 A9 2.04462 -0.00001 0.00000 -0.00009 -0.00009 2.04453 A10 1.80548 0.00000 0.00000 0.00059 0.00058 1.80606 A11 2.09066 0.00000 0.00000 -0.00072 -0.00072 2.08995 A12 2.07538 0.00000 0.00000 0.00040 0.00040 2.07578 A13 1.77738 0.00000 0.00000 0.00083 0.00083 1.77821 A14 1.58053 0.00000 0.00000 -0.00036 -0.00036 1.58017 A15 1.99758 0.00000 0.00000 -0.00021 -0.00021 1.99737 A16 1.80562 0.00000 0.00000 0.00010 0.00009 1.80571 A17 1.57771 0.00001 0.00000 0.00112 0.00112 1.57883 A18 1.78041 0.00000 0.00000 -0.00072 -0.00072 1.77969 A19 2.07687 0.00000 0.00000 -0.00067 -0.00067 2.07620 A20 2.08925 0.00001 0.00000 0.00055 0.00055 2.08980 A21 1.99734 0.00000 0.00000 -0.00015 -0.00015 1.99719 A22 2.13421 0.00001 0.00000 -0.00016 -0.00016 2.13405 A23 2.04481 0.00000 0.00000 -0.00001 -0.00001 2.04480 A24 2.04462 -0.00001 0.00000 -0.00009 -0.00009 2.04453 A25 1.80548 0.00000 0.00000 0.00059 0.00058 1.80606 A26 1.58053 0.00000 0.00000 -0.00036 -0.00036 1.58017 A27 1.77738 0.00000 0.00000 0.00083 0.00083 1.77821 A28 2.07538 0.00000 0.00000 0.00040 0.00040 2.07578 A29 2.09066 0.00000 0.00000 -0.00072 -0.00072 2.08995 A30 1.99758 0.00000 0.00000 -0.00021 -0.00021 1.99737 D1 1.11647 0.00000 0.00000 0.00199 0.00199 1.11846 D2 -1.65059 0.00001 0.00000 0.00280 0.00280 -1.64778 D3 3.08011 0.00000 0.00000 0.00143 0.00142 3.08153 D4 0.31305 0.00000 0.00000 0.00224 0.00224 0.31529 D5 -0.59550 0.00000 0.00000 0.00081 0.00081 -0.59469 D6 2.92062 0.00000 0.00000 0.00163 0.00163 2.92225 D7 0.01114 -0.00001 0.00000 -0.00551 -0.00551 0.00564 D8 -2.08259 -0.00001 0.00000 -0.00591 -0.00591 -2.08849 D9 2.19084 -0.00001 0.00000 -0.00569 -0.00569 2.18515 D10 -2.16837 -0.00001 0.00000 -0.00584 -0.00584 -2.17421 D11 2.02108 -0.00002 0.00000 -0.00624 -0.00624 2.01484 D12 0.01132 -0.00002 0.00000 -0.00603 -0.00603 0.00530 D13 2.10564 -0.00001 0.00000 -0.00588 -0.00588 2.09977 D14 0.01192 -0.00002 0.00000 -0.00628 -0.00628 0.00564 D15 -1.99784 -0.00002 0.00000 -0.00606 -0.00606 -2.00390 D16 -1.12721 0.00000 0.00000 0.00315 0.00315 -1.12406 D17 -3.08764 0.00001 0.00000 0.00204 0.00204 -3.08560 D18 0.58755 0.00001 0.00000 0.00320 0.00320 0.59075 D19 1.63989 0.00000 0.00000 0.00235 0.00235 1.64224 D20 -0.32054 0.00000 0.00000 0.00124 0.00124 -0.31930 D21 -2.92853 0.00001 0.00000 0.00240 0.00240 -2.92614 D22 0.01114 -0.00001 0.00000 -0.00551 -0.00551 0.00564 D23 2.10564 -0.00001 0.00000 -0.00588 -0.00588 2.09977 D24 -2.16837 -0.00001 0.00000 -0.00584 -0.00584 -2.17421 D25 2.19084 -0.00001 0.00000 -0.00569 -0.00569 2.18515 D26 -1.99784 -0.00002 0.00000 -0.00606 -0.00606 -2.00390 D27 0.01132 -0.00002 0.00000 -0.00603 -0.00603 0.00530 D28 -2.08259 -0.00001 0.00000 -0.00591 -0.00591 -2.08849 D29 0.01192 -0.00002 0.00000 -0.00628 -0.00628 0.00564 D30 2.02108 -0.00002 0.00000 -0.00624 -0.00624 2.01484 D31 1.11647 0.00000 0.00000 0.00199 0.00199 1.11846 D32 -1.65059 0.00001 0.00000 0.00280 0.00280 -1.64778 D33 -0.59550 0.00000 0.00000 0.00081 0.00081 -0.59469 D34 2.92062 0.00000 0.00000 0.00163 0.00163 2.92225 D35 3.08011 0.00000 0.00000 0.00143 0.00142 3.08153 D36 0.31305 0.00000 0.00000 0.00224 0.00224 0.31529 D37 -1.12721 0.00000 0.00000 0.00315 0.00315 -1.12406 D38 0.58755 0.00001 0.00000 0.00320 0.00320 0.59075 D39 -3.08764 0.00001 0.00000 0.00204 0.00204 -3.08560 D40 1.63989 0.00000 0.00000 0.00235 0.00235 1.64224 D41 -2.92853 0.00001 0.00000 0.00240 0.00240 -2.92614 D42 -0.32054 0.00000 0.00000 0.00124 0.00124 -0.31930 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.009999 0.001800 NO RMS Displacement 0.003550 0.001200 NO Predicted change in Energy=-1.042487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030725 0.025504 -0.001567 2 6 0 -0.013628 0.034469 1.391544 3 6 0 1.173338 0.032168 2.120927 4 6 0 2.085717 -1.912531 1.612822 5 6 0 1.170510 -2.478836 0.728047 6 6 0 0.889691 -1.914208 -0.514220 7 1 0 -0.979717 -0.028950 -0.528772 8 1 0 -0.912776 -0.312779 1.902902 9 1 0 0.423109 -3.153388 1.148646 10 1 0 1.685257 -1.405968 -1.052738 11 1 0 0.130161 -2.361181 -1.150474 12 1 0 0.753606 0.550137 -0.540821 13 1 0 1.139204 -0.013382 3.206400 14 1 0 2.038040 0.554241 1.719723 15 1 0 2.960897 -1.407321 1.212783 16 1 0 2.232135 -2.356131 2.594290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393245 0.000000 3 C 2.440244 1.393159 0.000000 4 C 3.292652 2.871763 2.207365 0.000000 5 C 2.871763 2.856416 2.871457 1.393245 0.000000 6 C 2.207365 2.871457 3.288288 2.440244 1.393159 7 H 1.086967 2.150573 3.414716 4.187026 3.493568 8 H 2.125900 1.091116 2.125651 3.410911 3.226790 9 H 3.410911 3.226790 3.414080 2.125900 1.091116 10 H 2.469548 3.306899 3.521711 2.742660 2.141776 11 H 2.653703 3.495951 4.185500 3.414864 2.150584 12 H 1.086835 2.142101 2.743969 3.532341 3.310364 13 H 3.414864 2.150584 1.086964 2.653703 3.495951 14 H 2.742660 2.141776 1.086846 2.469548 3.306899 15 H 3.532341 3.310364 2.468243 1.086835 2.142101 16 H 4.187026 3.493568 2.655013 1.086967 2.150573 6 7 8 9 10 6 C 0.000000 7 H 2.655013 0.000000 8 H 3.414080 2.449098 0.000000 9 H 2.125651 3.813629 3.228398 0.000000 10 H 1.086846 3.045128 4.084195 3.081005 0.000000 11 H 1.086964 2.656623 3.821881 2.449361 1.827652 12 H 2.468243 1.827539 3.081109 4.084070 2.226293 13 H 4.185500 4.294366 2.449361 3.821881 4.514169 14 H 3.521711 3.808241 3.081005 4.084195 3.413710 15 H 2.743969 4.523424 4.084070 3.081109 2.599970 16 H 3.414716 5.048295 3.813629 2.449098 3.808241 11 12 13 14 15 11 H 0.000000 12 H 3.039101 0.000000 13 H 5.051008 3.808924 0.000000 14 H 4.514169 2.599970 1.827652 0.000000 15 H 3.808924 3.432040 3.039101 2.226293 0.000000 16 H 4.294366 4.523424 2.656623 3.045128 1.827539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620548 1.524897 0.174470 2 6 0 -0.620548 1.286351 -0.411967 3 6 0 -1.577198 0.464388 0.179718 4 6 0 -0.620548 -1.524897 0.174470 5 6 0 0.620548 -1.286351 -0.411967 6 6 0 1.577198 -0.464388 0.179718 7 1 0 1.357492 2.128036 -0.349586 8 1 0 -0.703611 1.452780 -1.487112 9 1 0 0.703611 -1.452780 -1.487112 10 1 0 1.649710 -0.437960 1.263820 11 1 0 2.511585 -0.264785 -0.338520 12 1 0 0.690371 1.571023 1.258078 13 1 0 -2.511585 0.264785 -0.338520 14 1 0 -1.649710 0.437960 1.263820 15 1 0 -0.690371 -1.571023 1.258078 16 1 0 -1.357492 -2.128036 -0.349586 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4419803 3.5664966 2.2801854 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1393377732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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. SCF Done: E(RB+HF-LYP) = -234.543079743 A.U. after 7 cycles Convg = 0.4420D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009691 -0.000002725 -0.000005238 2 6 -0.000011034 0.000011396 0.000005939 3 6 0.000007350 -0.000012016 0.000005345 4 6 0.000003167 0.000010704 -0.000002041 5 6 0.000002445 -0.000016725 -0.000001078 6 6 -0.000011023 0.000009736 -0.000003266 7 1 -0.000003481 0.000007015 0.000009465 8 1 0.000001935 -0.000001108 0.000003573 9 1 -0.000002844 0.000000544 -0.000003059 10 1 0.000000449 -0.000001123 -0.000001735 11 1 -0.000003255 0.000004811 -0.000004366 12 1 -0.000001566 0.000006575 0.000001235 13 1 0.000005837 -0.000003209 0.000002904 14 1 0.000000412 0.000001658 0.000001248 15 1 0.000003694 -0.000005254 -0.000002440 16 1 -0.000001779 -0.000010279 -0.000006488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016725 RMS 0.000006177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007502 RMS 0.000002436 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Eigenvalues --- -0.03701 0.00248 0.00747 0.00847 0.01301 Eigenvalues --- 0.01514 0.02538 0.02668 0.03228 0.03342 Eigenvalues --- 0.03975 0.04144 0.04424 0.05093 0.05518 Eigenvalues --- 0.05555 0.05595 0.05663 0.05890 0.06185 Eigenvalues --- 0.07054 0.07250 0.08153 0.11015 0.11085 Eigenvalues --- 0.12232 0.13836 0.18723 0.37751 0.37844 Eigenvalues --- 0.38204 0.38324 0.38583 0.38799 0.38812 Eigenvalues --- 0.38873 0.38882 0.38889 0.40953 0.46153 Eigenvalues --- 0.46463 0.547881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09992 0.56693 -0.00107 -0.00197 0.10015 R6 R7 R8 R9 R10 1 -0.00004 -0.56693 0.00100 0.00205 0.09992 R11 R12 R13 R14 R15 1 0.00197 0.00107 -0.10015 0.00004 -0.00205 R16 A1 A2 A3 A4 1 -0.00100 -0.10181 0.03995 0.04623 0.00189 A5 A6 A7 A8 A9 1 -0.10401 0.01825 0.00075 0.00984 -0.01055 A10 A11 A12 A13 A14 1 0.10142 -0.03966 -0.04660 -0.00315 0.10586 A15 A16 A17 A18 A19 1 -0.01827 0.10181 0.10401 -0.00189 -0.04623 A20 A21 A22 A23 A24 1 -0.03995 -0.01825 -0.00075 -0.00984 0.01055 A25 A26 A27 A28 A29 1 -0.10142 -0.10586 0.00315 0.04660 0.03966 A30 D1 D2 D3 D4 1 0.01827 -0.05057 -0.04855 -0.10143 -0.09941 D5 D6 D7 D8 D9 1 0.11846 0.12048 0.00016 -0.00327 0.00269 D10 D11 D12 D13 D14 1 -0.00182 -0.00525 0.00071 0.00396 0.00053 D15 D16 D17 D18 D19 1 0.00649 -0.05032 -0.09945 0.12051 -0.04822 D20 D21 D22 D23 D24 1 -0.09735 0.12261 -0.00016 -0.00396 0.00182 D25 D26 D27 D28 D29 1 -0.00269 -0.00649 -0.00071 0.00327 -0.00053 D30 D31 D32 D33 D34 1 0.00525 0.05057 0.04855 -0.11846 -0.12048 D35 D36 D37 D38 D39 1 0.10143 0.09941 0.05032 -0.12051 0.09945 D40 D41 D42 1 0.04822 -0.12261 0.09735 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006332 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00001 0.00000 0.00003 0.00003 2.63288 R2 4.17132 0.00000 0.00000 -0.00022 -0.00022 4.17109 R3 2.05407 0.00000 0.00000 0.00001 0.00001 2.05408 R4 2.05382 0.00000 0.00000 0.00001 0.00001 2.05382 R5 2.63269 0.00001 0.00000 0.00003 0.00003 2.63272 R6 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R7 4.17132 0.00000 0.00000 -0.00022 -0.00022 4.17109 R8 2.05406 0.00000 0.00000 0.00001 0.00001 2.05407 R9 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R10 2.63285 0.00001 0.00000 0.00003 0.00003 2.63288 R11 2.05382 0.00000 0.00000 0.00001 0.00001 2.05382 R12 2.05407 0.00000 0.00000 0.00001 0.00001 2.05408 R13 2.63269 0.00001 0.00000 0.00003 0.00003 2.63272 R14 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R15 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R16 2.05406 0.00000 0.00000 0.00001 0.00001 2.05407 A1 1.80571 0.00000 0.00000 0.00006 0.00006 1.80578 A2 2.08980 0.00000 0.00000 -0.00011 -0.00011 2.08969 A3 2.07620 0.00000 0.00000 0.00002 0.00002 2.07622 A4 1.77969 0.00000 0.00000 0.00008 0.00008 1.77977 A5 1.57883 0.00000 0.00000 0.00007 0.00007 1.57890 A6 1.99719 0.00000 0.00000 -0.00002 -0.00002 1.99717 A7 2.13405 0.00000 0.00000 -0.00004 -0.00004 2.13401 A8 2.04480 0.00000 0.00000 -0.00002 -0.00002 2.04478 A9 2.04453 0.00000 0.00000 0.00001 0.00001 2.04453 A10 1.80606 0.00000 0.00000 0.00005 0.00005 1.80612 A11 2.08995 0.00000 0.00000 0.00001 0.00001 2.08996 A12 2.07578 0.00000 0.00000 -0.00007 -0.00007 2.07571 A13 1.77821 0.00000 0.00000 0.00003 0.00003 1.77824 A14 1.58017 0.00000 0.00000 0.00009 0.00009 1.58026 A15 1.99737 0.00000 0.00000 -0.00003 -0.00003 1.99734 A16 1.80571 0.00000 0.00000 0.00006 0.00006 1.80578 A17 1.57883 0.00000 0.00000 0.00007 0.00007 1.57890 A18 1.77969 0.00000 0.00000 0.00008 0.00008 1.77977 A19 2.07620 0.00000 0.00000 0.00002 0.00002 2.07622 A20 2.08980 0.00000 0.00000 -0.00011 -0.00011 2.08969 A21 1.99719 0.00000 0.00000 -0.00002 -0.00002 1.99717 A22 2.13405 0.00000 0.00000 -0.00004 -0.00004 2.13401 A23 2.04480 0.00000 0.00000 -0.00002 -0.00002 2.04478 A24 2.04453 0.00000 0.00000 0.00001 0.00001 2.04453 A25 1.80606 0.00000 0.00000 0.00005 0.00005 1.80612 A26 1.58017 0.00000 0.00000 0.00009 0.00009 1.58026 A27 1.77821 0.00000 0.00000 0.00003 0.00003 1.77824 A28 2.07578 0.00000 0.00000 -0.00007 -0.00007 2.07571 A29 2.08995 0.00000 0.00000 0.00001 0.00001 2.08996 A30 1.99737 0.00000 0.00000 -0.00003 -0.00003 1.99734 D1 1.11846 0.00000 0.00000 -0.00013 -0.00013 1.11833 D2 -1.64778 0.00000 0.00000 0.00002 0.00002 -1.64777 D3 3.08153 0.00000 0.00000 -0.00004 -0.00004 3.08149 D4 0.31529 0.00000 0.00000 0.00011 0.00011 0.31540 D5 -0.59469 0.00000 0.00000 -0.00026 -0.00026 -0.59495 D6 2.92225 0.00000 0.00000 -0.00011 -0.00011 2.92214 D7 0.00564 0.00000 0.00000 0.00005 0.00005 0.00568 D8 -2.08849 0.00000 0.00000 0.00009 0.00009 -2.08841 D9 2.18515 0.00000 0.00000 0.00010 0.00010 2.18524 D10 -2.17421 0.00000 0.00000 0.00011 0.00011 -2.17411 D11 2.01484 0.00000 0.00000 0.00015 0.00015 2.01499 D12 0.00530 0.00000 0.00000 0.00016 0.00016 0.00546 D13 2.09977 0.00000 0.00000 0.00010 0.00010 2.09987 D14 0.00564 0.00000 0.00000 0.00014 0.00014 0.00578 D15 -2.00390 0.00000 0.00000 0.00015 0.00015 -2.00375 D16 -1.12406 0.00000 0.00000 0.00009 0.00009 -1.12398 D17 -3.08560 0.00000 0.00000 0.00000 0.00000 -3.08560 D18 0.59075 0.00000 0.00000 0.00021 0.00021 0.59096 D19 1.64224 0.00000 0.00000 -0.00006 -0.00006 1.64217 D20 -0.31930 0.00000 0.00000 -0.00015 -0.00015 -0.31945 D21 -2.92614 0.00000 0.00000 0.00006 0.00006 -2.92608 D22 0.00564 0.00000 0.00000 0.00005 0.00005 0.00568 D23 2.09977 0.00000 0.00000 0.00010 0.00010 2.09987 D24 -2.17421 0.00000 0.00000 0.00011 0.00011 -2.17411 D25 2.18515 0.00000 0.00000 0.00010 0.00010 2.18524 D26 -2.00390 0.00000 0.00000 0.00015 0.00015 -2.00375 D27 0.00530 0.00000 0.00000 0.00016 0.00016 0.00546 D28 -2.08849 0.00000 0.00000 0.00009 0.00009 -2.08841 D29 0.00564 0.00000 0.00000 0.00014 0.00014 0.00578 D30 2.01484 0.00000 0.00000 0.00015 0.00015 2.01499 D31 1.11846 0.00000 0.00000 -0.00013 -0.00013 1.11833 D32 -1.64778 0.00000 0.00000 0.00002 0.00002 -1.64777 D33 -0.59469 0.00000 0.00000 -0.00026 -0.00026 -0.59495 D34 2.92225 0.00000 0.00000 -0.00011 -0.00011 2.92214 D35 3.08153 0.00000 0.00000 -0.00004 -0.00004 3.08149 D36 0.31529 0.00000 0.00000 0.00011 0.00011 0.31540 D37 -1.12406 0.00000 0.00000 0.00009 0.00009 -1.12398 D38 0.59075 0.00000 0.00000 0.00021 0.00021 0.59096 D39 -3.08560 0.00000 0.00000 0.00000 0.00000 -3.08560 D40 1.64224 0.00000 0.00000 -0.00006 -0.00006 1.64217 D41 -2.92614 0.00000 0.00000 0.00006 0.00006 -2.92608 D42 -0.31930 0.00000 0.00000 -0.00015 -0.00015 -0.31945 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000196 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-4.831212D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2074 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2074 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4597 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7366 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9575 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9687 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.4604 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4305 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.272 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1583 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1428 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4797 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7451 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9336 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.884 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.537 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4408 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4597 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.4604 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9687 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9575 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7366 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4305 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.272 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1583 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1428 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4797 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.537 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.884 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9336 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7451 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4408 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.083 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.411 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.5586 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0646 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0734 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4325 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.3229 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.6618 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 125.1998 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.5733 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.442 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.3036 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.3079 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.3232 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -114.8153 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.404 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.7919 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 33.8476 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.0932 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2947 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.6552 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.3229 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.3079 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.5733 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 125.1998 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -114.8153 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.3036 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.6618 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.3232 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.442 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.083 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.411 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0734 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.4325 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.5586 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0646 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.404 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 33.8476 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.7919 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.0932 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.6552 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2947 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030725 0.025504 -0.001567 2 6 0 -0.013628 0.034469 1.391544 3 6 0 1.173338 0.032168 2.120927 4 6 0 2.085717 -1.912531 1.612822 5 6 0 1.170510 -2.478836 0.728047 6 6 0 0.889691 -1.914208 -0.514220 7 1 0 -0.979717 -0.028950 -0.528772 8 1 0 -0.912776 -0.312779 1.902902 9 1 0 0.423109 -3.153388 1.148646 10 1 0 1.685257 -1.405968 -1.052738 11 1 0 0.130161 -2.361181 -1.150474 12 1 0 0.753606 0.550137 -0.540821 13 1 0 1.139204 -0.013382 3.206400 14 1 0 2.038040 0.554241 1.719723 15 1 0 2.960897 -1.407321 1.212783 16 1 0 2.232135 -2.356131 2.594290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393245 0.000000 3 C 2.440244 1.393159 0.000000 4 C 3.292652 2.871763 2.207365 0.000000 5 C 2.871763 2.856416 2.871457 1.393245 0.000000 6 C 2.207365 2.871457 3.288288 2.440244 1.393159 7 H 1.086967 2.150573 3.414716 4.187026 3.493568 8 H 2.125900 1.091116 2.125651 3.410911 3.226790 9 H 3.410911 3.226790 3.414080 2.125900 1.091116 10 H 2.469548 3.306899 3.521711 2.742660 2.141776 11 H 2.653703 3.495951 4.185500 3.414864 2.150584 12 H 1.086835 2.142101 2.743969 3.532341 3.310364 13 H 3.414864 2.150584 1.086964 2.653703 3.495951 14 H 2.742660 2.141776 1.086846 2.469548 3.306899 15 H 3.532341 3.310364 2.468243 1.086835 2.142101 16 H 4.187026 3.493568 2.655013 1.086967 2.150573 6 7 8 9 10 6 C 0.000000 7 H 2.655013 0.000000 8 H 3.414080 2.449098 0.000000 9 H 2.125651 3.813629 3.228398 0.000000 10 H 1.086846 3.045128 4.084195 3.081005 0.000000 11 H 1.086964 2.656623 3.821881 2.449361 1.827652 12 H 2.468243 1.827539 3.081109 4.084070 2.226293 13 H 4.185500 4.294366 2.449361 3.821881 4.514169 14 H 3.521711 3.808241 3.081005 4.084195 3.413710 15 H 2.743969 4.523424 4.084070 3.081109 2.599970 16 H 3.414716 5.048295 3.813629 2.449098 3.808241 11 12 13 14 15 11 H 0.000000 12 H 3.039101 0.000000 13 H 5.051008 3.808924 0.000000 14 H 4.514169 2.599970 1.827652 0.000000 15 H 3.808924 3.432040 3.039101 2.226293 0.000000 16 H 4.294366 4.523424 2.656623 3.045128 1.827539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620548 1.524897 0.174470 2 6 0 -0.620548 1.286351 -0.411967 3 6 0 -1.577198 0.464388 0.179718 4 6 0 -0.620548 -1.524897 0.174470 5 6 0 0.620548 -1.286351 -0.411967 6 6 0 1.577198 -0.464388 0.179718 7 1 0 1.357492 2.128036 -0.349586 8 1 0 -0.703611 1.452780 -1.487112 9 1 0 0.703611 -1.452780 -1.487112 10 1 0 1.649710 -0.437960 1.263820 11 1 0 2.511585 -0.264785 -0.338520 12 1 0 0.690371 1.571023 1.258078 13 1 0 -2.511585 0.264785 -0.338520 14 1 0 -1.649710 0.437960 1.263820 15 1 0 -0.690371 -1.571023 1.258078 16 1 0 -1.357492 -2.128036 -0.349586 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4419803 3.5664966 2.2801854 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18442 -10.18442 -10.18441 -10.18441 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79547 -0.75759 -0.68435 -0.63888 Alpha occ. eigenvalues -- -0.56259 -0.52549 -0.47616 -0.44916 -0.43518 Alpha occ. eigenvalues -- -0.39889 -0.37909 -0.36751 -0.35438 -0.34037 Alpha occ. eigenvalues -- -0.33401 -0.22852 -0.21281 Alpha virt. eigenvalues -- 0.00187 0.00828 0.09661 0.11578 0.12930 Alpha virt. eigenvalues -- 0.13492 0.14033 0.17730 0.18738 0.19103 Alpha virt. eigenvalues -- 0.19579 0.23224 0.23469 0.26879 0.32852 Alpha virt. eigenvalues -- 0.36265 0.40853 0.48510 0.49954 0.54629 Alpha virt. eigenvalues -- 0.55125 0.55843 0.58262 0.60930 0.62009 Alpha virt. eigenvalues -- 0.64526 0.64804 0.67148 0.70483 0.72796 Alpha virt. eigenvalues -- 0.78214 0.79577 0.83979 0.85407 0.87108 Alpha virt. eigenvalues -- 0.87696 0.88173 0.89989 0.91142 0.92634 Alpha virt. eigenvalues -- 0.94177 0.95476 0.98046 1.01412 1.09275 Alpha virt. eigenvalues -- 1.13646 1.21515 1.21900 1.27807 1.42524 Alpha virt. eigenvalues -- 1.52972 1.53114 1.53261 1.60692 1.64519 Alpha virt. eigenvalues -- 1.73583 1.78215 1.81220 1.86666 1.89378 Alpha virt. eigenvalues -- 1.96340 2.01916 2.05429 2.05826 2.06362 Alpha virt. eigenvalues -- 2.07073 2.13687 2.17998 2.25898 2.26004 Alpha virt. eigenvalues -- 2.30124 2.31346 2.35480 2.50918 2.51926 Alpha virt. eigenvalues -- 2.56669 2.58126 2.76032 2.81154 2.85116 Alpha virt. eigenvalues -- 2.89351 4.11777 4.27090 4.29067 4.38721 Alpha virt. eigenvalues -- 4.42736 4.53579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092893 0.566455 -0.042781 -0.021179 -0.023211 0.107624 2 C 0.566455 4.723457 0.566713 -0.023211 -0.041595 -0.023405 3 C -0.042781 0.566713 5.092514 0.107624 -0.023405 -0.021176 4 C -0.021179 -0.023211 0.107624 5.092893 0.566455 -0.042781 5 C -0.023211 -0.041595 -0.023405 0.566455 4.723457 0.566713 6 C 0.107624 -0.023405 -0.021176 -0.042781 0.566713 5.092514 7 H 0.364845 -0.025861 0.005208 0.000205 0.000369 -0.007141 8 H -0.054235 0.377109 -0.054247 0.000332 -0.001127 0.000347 9 H 0.000332 -0.001127 0.000347 -0.054235 0.377109 -0.054247 10 H -0.013078 -0.001350 0.001194 -0.008936 -0.035449 0.370458 11 H -0.007211 0.000379 0.000208 0.005210 -0.025857 0.364842 12 H 0.370448 -0.035350 -0.008951 0.001170 -0.001328 -0.013078 13 H 0.005210 -0.025857 0.364842 -0.007211 0.000379 0.000208 14 H -0.008936 -0.035449 0.370458 -0.013078 -0.001350 0.001194 15 H 0.001170 -0.001328 -0.013078 0.370448 -0.035350 -0.008951 16 H 0.000205 0.000369 -0.007141 0.364845 -0.025861 0.005208 7 8 9 10 11 12 1 C 0.364845 -0.054235 0.000332 -0.013078 -0.007211 0.370448 2 C -0.025861 0.377109 -0.001127 -0.001350 0.000379 -0.035350 3 C 0.005208 -0.054247 0.000347 0.001194 0.000208 -0.008951 4 C 0.000205 0.000332 -0.054235 -0.008936 0.005210 0.001170 5 C 0.000369 -0.001127 0.377109 -0.035449 -0.025857 -0.001328 6 C -0.007141 0.000347 -0.054247 0.370458 0.364842 -0.013078 7 H 0.567491 -0.007039 0.000056 0.000863 -0.001469 -0.041544 8 H -0.007039 0.617648 -0.000314 -0.000051 0.000052 0.005746 9 H 0.000056 -0.000314 0.617648 0.005754 -0.007026 -0.000051 10 H 0.000863 -0.000051 0.005754 0.575705 -0.041527 -0.003847 11 H -0.001469 0.000052 -0.007026 -0.041527 0.567477 0.000854 12 H -0.041544 0.005746 -0.000051 -0.003847 0.000854 0.575496 13 H -0.000208 -0.007026 0.000052 -0.000008 -0.000002 -0.000054 14 H -0.000053 0.005754 -0.000051 -0.000174 -0.000008 0.005006 15 H -0.000007 -0.000051 0.005746 0.005006 -0.000054 -0.000172 16 H -0.000001 0.000056 -0.007039 -0.000053 -0.000208 -0.000007 13 14 15 16 1 C 0.005210 -0.008936 0.001170 0.000205 2 C -0.025857 -0.035449 -0.001328 0.000369 3 C 0.364842 0.370458 -0.013078 -0.007141 4 C -0.007211 -0.013078 0.370448 0.364845 5 C 0.000379 -0.001350 -0.035350 -0.025861 6 C 0.000208 0.001194 -0.008951 0.005208 7 H -0.000208 -0.000053 -0.000007 -0.000001 8 H -0.007026 0.005754 -0.000051 0.000056 9 H 0.000052 -0.000051 0.005746 -0.007039 10 H -0.000008 -0.000174 0.005006 -0.000053 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005006 -0.000172 -0.000007 13 H 0.567477 -0.041527 0.000854 -0.001469 14 H -0.041527 0.575705 -0.003847 0.000863 15 H 0.000854 -0.003847 0.575496 -0.041544 16 H -0.001469 0.000863 -0.041544 0.567491 Mulliken atomic charges: 1 1 C -0.338552 2 C -0.019948 3 C -0.338328 4 C -0.338552 5 C -0.019948 6 C -0.338328 7 H 0.144287 8 H 0.117046 9 H 0.117046 10 H 0.145493 11 H 0.144340 12 H 0.145662 13 H 0.144340 14 H 0.145493 15 H 0.145662 16 H 0.144287 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048603 2 C 0.097098 3 C -0.048495 4 C -0.048603 5 C 0.097098 6 C -0.048495 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): = 605.5720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0606 Tot= 0.0606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8701 YY= -41.1852 ZZ= -35.6098 XY= 2.7053 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0183 YY= -3.2968 ZZ= 2.2785 XY= 2.7053 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2118 XYY= 0.0000 XXY= 0.0000 XXZ= -1.7386 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.3358 XYZ= 0.3875 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.0552 YYYY= -408.4957 ZZZZ= -94.8470 XXXY= 18.1323 XXXZ= 0.0000 YYYX= 27.4746 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.3563 XXZZ= -71.9186 YYZZ= -77.3794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.4236 N-N= 2.251393377732D+02 E-N=-9.924261898480D+02 KE= 2.321694712849D+02 Symmetry A KE= 1.145314072939D+02 Symmetry B KE= 1.176380639910D+02 1|1|UNPC-UNK|FTS|RB3LYP|6-31G(d)|C6H10|PCUSER|14-Feb-2011|0||# opt=(ca lcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity||Boat TS DFT Op timisation||0,1|C,-0.0307246363,0.0255044271,-0.0015670224|C,-0.013628 1279,0.0344690255,1.3915441573|C,1.1733377038,0.0321683204,2.120926721 6|C,2.0857167281,-1.9125308537,1.6128219995|C,1.1705103506,-2.47883574 11,0.7280466185|C,0.8896909152,-1.914207517,-0.5142204692|H,-0.9797172 866,-0.0289497478,-0.5287723327|H,-0.9127761237,-0.3127785142,1.902901 7601|H,0.4231085388,-3.1533880696,1.1486464973|H,1.6852568104,-1.40596 7594,-1.0527382019|H,0.1301605072,-2.3611813269,-1.1504744193|H,0.7536 061344,0.5501373286,-0.5408211858|H,1.1392040293,-0.0133822082,3.20639 95026|H,2.0380395786,0.5542412253,1.7197225203|H,2.9608969803,-1.40732 05419,1.2127825525|H,2.2321346339,-2.3561307092,2.594289631||Version=I A32W-G03RevE.01|State=1-A|HF=-234.5430797|RMSD=4.420e-009|RMSF=6.177e- 006|Thermal=0.|Dipole=0.0182435,0.0113213,-0.0103259|PG=C02 [X(C6H10)] ||@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 8 minutes 45.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 12:02:14 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------------ Boat TS DFT Optimisation ------------------------ Redundant internal coordinates taken from checkpoint file: C:\G03W\Scratch\gxx.chk Charge = 0 Multiplicity = 1 C,0,-0.0307246363,0.0255044271,-0.0015670224 C,0,-0.0136281279,0.0344690255,1.3915441573 C,0,1.1733377038,0.0321683204,2.1209267216 C,0,2.0857167281,-1.9125308537,1.6128219995 C,0,1.1705103506,-2.4788357411,0.7280466185 C,0,0.8896909152,-1.914207517,-0.5142204692 H,0,-0.9797172866,-0.0289497478,-0.5287723327 H,0,-0.9127761237,-0.3127785142,1.9029017601 H,0,0.4231085388,-3.1533880696,1.1486464973 H,0,1.6852568104,-1.405967594,-1.0527382019 H,0,0.1301605072,-2.3611813269,-1.1504744193 H,0,0.7536061344,0.5501373286,-0.5408211858 H,0,1.1392040293,-0.0133822082,3.2063995026 H,0,2.0380395786,0.5542412253,1.7197225203 H,0,2.9608969803,-1.4073205419,1.2127825525 H,0,2.2321346339,-2.3561307092,2.594289631 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2074 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2074 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4597 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7366 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9575 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9687 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.4604 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4305 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.272 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1583 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1428 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4797 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7451 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9336 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.884 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.537 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4408 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4597 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.4604 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9687 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9575 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7366 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4305 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.272 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1583 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1428 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4797 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.537 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.884 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9336 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7451 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4408 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.083 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.411 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.5586 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0646 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0734 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.4325 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.3229 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.6618 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 125.1998 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.5733 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.442 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.3036 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.3079 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.3232 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -114.8153 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.404 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.7919 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 33.8476 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.0932 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2947 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.6552 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.3229 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.3079 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.5733 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 125.1998 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -114.8153 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.3036 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.6618 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.3232 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.442 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.083 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.411 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0734 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.4325 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.5586 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.0646 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.404 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 33.8476 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.7919 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.0932 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.6552 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2947 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 -0.030725 0.025504 -0.001567 2 6 0 -0.013628 0.034469 1.391544 3 6 0 1.173338 0.032168 2.120927 4 6 0 2.085717 -1.912531 1.612822 5 6 0 1.170510 -2.478836 0.728047 6 6 0 0.889691 -1.914208 -0.514220 7 1 0 -0.979717 -0.028950 -0.528772 8 1 0 -0.912776 -0.312779 1.902902 9 1 0 0.423109 -3.153388 1.148646 10 1 0 1.685257 -1.405968 -1.052738 11 1 0 0.130161 -2.361181 -1.150474 12 1 0 0.753606 0.550137 -0.540821 13 1 0 1.139204 -0.013382 3.206400 14 1 0 2.038040 0.554241 1.719723 15 1 0 2.960897 -1.407321 1.212783 16 1 0 2.232135 -2.356131 2.594290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393245 0.000000 3 C 2.440244 1.393159 0.000000 4 C 3.292652 2.871763 2.207365 0.000000 5 C 2.871763 2.856416 2.871457 1.393245 0.000000 6 C 2.207365 2.871457 3.288288 2.440244 1.393159 7 H 1.086967 2.150573 3.414716 4.187026 3.493568 8 H 2.125900 1.091116 2.125651 3.410911 3.226790 9 H 3.410911 3.226790 3.414080 2.125900 1.091116 10 H 2.469548 3.306899 3.521711 2.742660 2.141776 11 H 2.653703 3.495951 4.185500 3.414864 2.150584 12 H 1.086835 2.142101 2.743969 3.532341 3.310364 13 H 3.414864 2.150584 1.086964 2.653703 3.495951 14 H 2.742660 2.141776 1.086846 2.469548 3.306899 15 H 3.532341 3.310364 2.468243 1.086835 2.142101 16 H 4.187026 3.493568 2.655013 1.086967 2.150573 6 7 8 9 10 6 C 0.000000 7 H 2.655013 0.000000 8 H 3.414080 2.449098 0.000000 9 H 2.125651 3.813629 3.228398 0.000000 10 H 1.086846 3.045128 4.084195 3.081005 0.000000 11 H 1.086964 2.656623 3.821881 2.449361 1.827652 12 H 2.468243 1.827539 3.081109 4.084070 2.226293 13 H 4.185500 4.294366 2.449361 3.821881 4.514169 14 H 3.521711 3.808241 3.081005 4.084195 3.413710 15 H 2.743969 4.523424 4.084070 3.081109 2.599970 16 H 3.414716 5.048295 3.813629 2.449098 3.808241 11 12 13 14 15 11 H 0.000000 12 H 3.039101 0.000000 13 H 5.051008 3.808924 0.000000 14 H 4.514169 2.599970 1.827652 0.000000 15 H 3.808924 3.432040 3.039101 2.226293 0.000000 16 H 4.294366 4.523424 2.656623 3.045128 1.827539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620548 1.524897 0.174470 2 6 0 -0.620548 1.286351 -0.411967 3 6 0 -1.577198 0.464388 0.179718 4 6 0 -0.620548 -1.524897 0.174470 5 6 0 0.620548 -1.286351 -0.411967 6 6 0 1.577198 -0.464388 0.179718 7 1 0 1.357492 2.128036 -0.349586 8 1 0 -0.703611 1.452780 -1.487112 9 1 0 0.703611 -1.452780 -1.487112 10 1 0 1.649710 -0.437960 1.263820 11 1 0 2.511585 -0.264785 -0.338520 12 1 0 0.690371 1.571023 1.258078 13 1 0 -2.511585 0.264785 -0.338520 14 1 0 -1.649710 0.437960 1.263820 15 1 0 -0.690371 -1.571023 1.258078 16 1 0 -1.357492 -2.128036 -0.349586 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4419803 3.5664966 2.2801854 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1393377732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the checkpoint file: C:\G03W\Scratch\gxx.chk Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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. SCF Done: E(RB+HF-LYP) = -234.543079743 A.U. after 1 cycles Convg = 0.3181D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 23 vectors were produced by pass 5. 5 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.44D-15 Conv= 1.00D-12. Inverted reduced A of dimension 166 with in-core refinement. Isotropic polarizability for W= 0.000000 69.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18442 -10.18442 -10.18441 -10.18441 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79547 -0.75759 -0.68435 -0.63888 Alpha occ. eigenvalues -- -0.56259 -0.52549 -0.47616 -0.44916 -0.43518 Alpha occ. eigenvalues -- -0.39889 -0.37909 -0.36751 -0.35438 -0.34037 Alpha occ. eigenvalues -- -0.33401 -0.22852 -0.21281 Alpha virt. eigenvalues -- 0.00187 0.00828 0.09661 0.11578 0.12930 Alpha virt. eigenvalues -- 0.13492 0.14033 0.17730 0.18738 0.19103 Alpha virt. eigenvalues -- 0.19579 0.23224 0.23469 0.26879 0.32852 Alpha virt. eigenvalues -- 0.36265 0.40853 0.48510 0.49954 0.54629 Alpha virt. eigenvalues -- 0.55125 0.55843 0.58262 0.60930 0.62009 Alpha virt. eigenvalues -- 0.64526 0.64804 0.67148 0.70483 0.72796 Alpha virt. eigenvalues -- 0.78214 0.79577 0.83979 0.85407 0.87108 Alpha virt. eigenvalues -- 0.87696 0.88173 0.89989 0.91142 0.92634 Alpha virt. eigenvalues -- 0.94177 0.95476 0.98046 1.01412 1.09275 Alpha virt. eigenvalues -- 1.13646 1.21515 1.21900 1.27807 1.42524 Alpha virt. eigenvalues -- 1.52972 1.53114 1.53261 1.60692 1.64519 Alpha virt. eigenvalues -- 1.73583 1.78215 1.81220 1.86666 1.89378 Alpha virt. eigenvalues -- 1.96340 2.01916 2.05429 2.05826 2.06362 Alpha virt. eigenvalues -- 2.07073 2.13687 2.17998 2.25898 2.26004 Alpha virt. eigenvalues -- 2.30124 2.31346 2.35480 2.50918 2.51926 Alpha virt. eigenvalues -- 2.56669 2.58126 2.76032 2.81154 2.85116 Alpha virt. eigenvalues -- 2.89351 4.11777 4.27090 4.29067 4.38721 Alpha virt. eigenvalues -- 4.42736 4.53579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092893 0.566454 -0.042781 -0.021179 -0.023211 0.107624 2 C 0.566454 4.723458 0.566713 -0.023211 -0.041595 -0.023405 3 C -0.042781 0.566713 5.092513 0.107624 -0.023405 -0.021176 4 C -0.021179 -0.023211 0.107624 5.092893 0.566454 -0.042781 5 C -0.023211 -0.041595 -0.023405 0.566454 4.723458 0.566713 6 C 0.107624 -0.023405 -0.021176 -0.042781 0.566713 5.092513 7 H 0.364845 -0.025861 0.005208 0.000205 0.000369 -0.007141 8 H -0.054235 0.377109 -0.054247 0.000332 -0.001127 0.000347 9 H 0.000332 -0.001127 0.000347 -0.054235 0.377109 -0.054247 10 H -0.013078 -0.001350 0.001194 -0.008936 -0.035449 0.370458 11 H -0.007211 0.000379 0.000208 0.005210 -0.025857 0.364842 12 H 0.370448 -0.035350 -0.008951 0.001170 -0.001328 -0.013078 13 H 0.005210 -0.025857 0.364842 -0.007211 0.000379 0.000208 14 H -0.008936 -0.035449 0.370458 -0.013078 -0.001350 0.001194 15 H 0.001170 -0.001328 -0.013078 0.370448 -0.035350 -0.008951 16 H 0.000205 0.000369 -0.007141 0.364845 -0.025861 0.005208 7 8 9 10 11 12 1 C 0.364845 -0.054235 0.000332 -0.013078 -0.007211 0.370448 2 C -0.025861 0.377109 -0.001127 -0.001350 0.000379 -0.035350 3 C 0.005208 -0.054247 0.000347 0.001194 0.000208 -0.008951 4 C 0.000205 0.000332 -0.054235 -0.008936 0.005210 0.001170 5 C 0.000369 -0.001127 0.377109 -0.035449 -0.025857 -0.001328 6 C -0.007141 0.000347 -0.054247 0.370458 0.364842 -0.013078 7 H 0.567491 -0.007039 0.000056 0.000863 -0.001469 -0.041544 8 H -0.007039 0.617647 -0.000314 -0.000051 0.000052 0.005746 9 H 0.000056 -0.000314 0.617647 0.005754 -0.007026 -0.000051 10 H 0.000863 -0.000051 0.005754 0.575705 -0.041527 -0.003847 11 H -0.001469 0.000052 -0.007026 -0.041527 0.567477 0.000854 12 H -0.041544 0.005746 -0.000051 -0.003847 0.000854 0.575496 13 H -0.000208 -0.007026 0.000052 -0.000008 -0.000002 -0.000054 14 H -0.000053 0.005754 -0.000051 -0.000174 -0.000008 0.005006 15 H -0.000007 -0.000051 0.005746 0.005006 -0.000054 -0.000172 16 H -0.000001 0.000056 -0.007039 -0.000053 -0.000208 -0.000007 13 14 15 16 1 C 0.005210 -0.008936 0.001170 0.000205 2 C -0.025857 -0.035449 -0.001328 0.000369 3 C 0.364842 0.370458 -0.013078 -0.007141 4 C -0.007211 -0.013078 0.370448 0.364845 5 C 0.000379 -0.001350 -0.035350 -0.025861 6 C 0.000208 0.001194 -0.008951 0.005208 7 H -0.000208 -0.000053 -0.000007 -0.000001 8 H -0.007026 0.005754 -0.000051 0.000056 9 H 0.000052 -0.000051 0.005746 -0.007039 10 H -0.000008 -0.000174 0.005006 -0.000053 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005006 -0.000172 -0.000007 13 H 0.567477 -0.041527 0.000854 -0.001469 14 H -0.041527 0.575705 -0.003847 0.000863 15 H 0.000854 -0.003847 0.575496 -0.041544 16 H -0.001469 0.000863 -0.041544 0.567491 Mulliken atomic charges: 1 1 C -0.338552 2 C -0.019948 3 C -0.338327 4 C -0.338552 5 C -0.019948 6 C -0.338327 7 H 0.144287 8 H 0.117046 9 H 0.117046 10 H 0.145493 11 H 0.144340 12 H 0.145662 13 H 0.144340 14 H 0.145493 15 H 0.145662 16 H 0.144287 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048604 2 C 0.097098 3 C -0.048494 4 C -0.048604 5 C 0.097098 6 C -0.048494 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 0.080975 2 C -0.121908 3 C 0.081453 4 C 0.080975 5 C -0.121908 6 C 0.081453 7 H -0.008570 8 H 0.004173 9 H 0.004173 10 H -0.013943 11 H -0.008438 12 H -0.013741 13 H -0.008438 14 H -0.013943 15 H -0.013741 16 H -0.008570 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058663 2 C -0.117735 3 C 0.059072 4 C 0.058663 5 C -0.117735 6 C 0.059072 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): = 605.5720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0606 Tot= 0.0606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8701 YY= -41.1852 ZZ= -35.6098 XY= 2.7053 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0183 YY= -3.2968 ZZ= 2.2785 XY= 2.7053 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2118 XYY= 0.0000 XXY= 0.0000 XXZ= -1.7386 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.3358 XYZ= 0.3875 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.0552 YYYY= -408.4957 ZZZZ= -94.8470 XXXY= 18.1323 XXXZ= 0.0000 YYYX= 27.4746 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.3563 XXZZ= -71.9187 YYZZ= -77.3794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.4236 N-N= 2.251393377732D+02 E-N=-9.924261908556D+02 KE= 2.321694715862D+02 Symmetry A KE= 1.145314074410D+02 Symmetry B KE= 1.176380641452D+02 Exact polarizability: 79.410 3.218 74.374 0.000 0.000 55.246 Approx polarizability: 137.253 6.048 127.865 0.000 0.000 81.673 Full mass-weighted force constant matrix: Low frequencies --- -532.2279 -7.3316 -4.9708 0.0009 0.0010 0.0011 Low frequencies --- 8.5319 138.3363 259.7297 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.8481306 3.9437562 0.5219542 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B A A Frequencies -- -532.2275 138.3184 259.7284 Red. masses -- 9.2028 2.2481 6.7987 Frc consts -- 1.5359 0.0253 0.2702 IR Inten -- 0.3366 0.0001 0.2900 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.37 0.01 -0.03 -0.03 0.16 -0.14 0.32 0.01 2 6 -0.05 -0.02 0.00 0.04 0.02 0.00 -0.06 0.13 -0.03 3 6 -0.16 0.40 -0.01 -0.05 0.00 -0.16 -0.16 0.31 0.01 4 6 0.21 -0.37 -0.01 0.03 0.03 0.16 0.14 -0.32 0.01 5 6 -0.05 -0.02 0.00 -0.04 -0.02 0.00 0.06 -0.13 -0.03 6 6 -0.16 0.40 0.01 0.05 0.00 -0.16 0.16 -0.31 0.01 7 1 0.07 -0.19 0.02 0.02 0.06 0.33 -0.10 0.26 0.00 8 1 -0.02 0.00 0.00 0.17 0.08 0.00 -0.09 0.18 -0.01 9 1 -0.02 0.00 0.00 -0.17 -0.08 0.00 0.09 -0.18 -0.01 10 1 0.10 -0.12 0.02 0.25 -0.01 -0.17 0.04 -0.13 0.01 11 1 -0.10 0.17 0.02 -0.05 0.02 -0.33 0.14 -0.24 0.01 12 1 -0.03 0.15 0.02 -0.15 -0.20 0.18 -0.07 0.12 0.01 13 1 -0.10 0.17 -0.02 0.05 -0.02 -0.33 -0.14 0.24 0.01 14 1 0.10 -0.12 -0.02 -0.25 0.01 -0.17 -0.04 0.13 0.01 15 1 -0.03 0.15 -0.02 0.15 0.20 0.18 0.07 -0.12 0.01 16 1 0.07 -0.19 -0.02 -0.02 -0.06 0.33 0.10 -0.26 0.00 4 5 6 A B A Frequencies -- 339.8669 379.9711 399.3076 Red. masses -- 4.5014 2.0883 2.0829 Frc consts -- 0.3063 0.1776 0.1957 IR Inten -- 0.0001 5.6147 0.1586 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.25 0.05 -0.03 0.07 0.09 0.05 -0.02 -0.05 2 6 0.12 0.05 0.00 0.07 -0.14 0.00 -0.07 0.15 0.11 3 6 0.24 -0.12 -0.04 -0.04 0.07 0.09 -0.01 -0.05 -0.05 4 6 -0.06 -0.25 0.05 -0.03 0.07 -0.09 -0.05 0.02 -0.05 5 6 -0.12 -0.05 0.00 0.07 -0.14 0.00 0.07 -0.15 0.11 6 6 -0.24 0.12 -0.04 -0.04 0.07 -0.09 0.01 0.05 -0.05 7 1 0.04 0.28 0.04 -0.01 0.02 0.06 -0.05 0.06 -0.10 8 1 0.16 0.06 0.00 0.23 -0.48 -0.07 -0.22 0.47 0.17 9 1 -0.16 -0.06 0.00 0.23 -0.48 0.07 0.22 -0.47 0.17 10 1 -0.24 0.12 -0.04 -0.09 0.24 -0.09 0.06 0.23 -0.06 11 1 -0.24 0.15 -0.04 -0.01 0.02 -0.06 0.01 -0.07 -0.10 12 1 0.05 0.26 0.05 -0.13 0.22 0.09 0.22 -0.09 -0.06 13 1 0.24 -0.15 -0.04 -0.01 0.02 0.06 -0.01 0.07 -0.10 14 1 0.24 -0.12 -0.04 -0.09 0.24 0.09 -0.06 -0.23 -0.06 15 1 -0.05 -0.26 0.05 -0.13 0.22 -0.09 -0.22 0.09 -0.06 16 1 -0.04 -0.28 0.04 -0.01 0.02 -0.06 0.05 -0.06 -0.10 7 8 9 B A A Frequencies -- 407.3608 436.7392 747.3804 Red. masses -- 1.7361 1.8297 1.4152 Frc consts -- 0.1697 0.2056 0.4658 IR Inten -- 2.5673 0.0460 0.0125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.03 0.07 0.06 -0.02 -0.03 -0.01 0.01 2 6 -0.01 0.02 -0.12 0.04 -0.09 0.09 -0.06 0.12 0.00 3 6 0.08 0.03 0.03 -0.09 -0.01 -0.02 0.03 0.01 0.01 4 6 -0.08 -0.05 -0.03 -0.07 -0.06 -0.02 0.03 0.01 0.01 5 6 -0.01 0.02 0.12 -0.04 0.09 0.09 0.06 -0.12 0.00 6 6 0.08 0.03 -0.03 0.09 0.01 -0.02 -0.03 -0.01 0.01 7 1 0.03 0.04 0.28 -0.03 -0.02 -0.26 0.15 -0.35 -0.13 8 1 -0.03 0.07 -0.11 0.11 -0.24 0.06 0.10 -0.21 -0.06 9 1 -0.03 0.07 0.11 -0.11 0.24 0.06 -0.10 0.21 -0.06 10 1 0.36 0.10 -0.05 0.35 0.06 -0.04 0.16 -0.16 0.01 11 1 -0.05 0.00 -0.28 -0.03 -0.01 -0.26 -0.18 0.33 -0.13 12 1 -0.30 -0.22 0.06 0.26 0.23 -0.04 -0.02 0.23 0.01 13 1 -0.05 0.00 0.28 0.03 0.01 -0.26 0.18 -0.33 -0.13 14 1 0.36 0.10 0.05 -0.35 -0.06 -0.04 -0.16 0.16 0.01 15 1 -0.30 -0.22 -0.06 -0.26 -0.23 -0.04 0.02 -0.23 0.01 16 1 0.03 0.04 -0.28 0.03 0.02 -0.26 -0.15 0.35 -0.13 10 11 12 B B B Frequencies -- 766.8878 786.1051 835.2557 Red. masses -- 1.4570 1.1023 1.1032 Frc consts -- 0.5049 0.4013 0.4535 IR Inten -- 40.2954 2.9930 21.9418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.02 0.01 0.04 0.02 0.01 0.02 2 6 -0.06 0.11 0.01 0.00 0.00 0.00 -0.04 -0.02 0.00 3 6 0.04 -0.01 0.02 0.00 -0.02 -0.04 0.02 0.01 -0.02 4 6 -0.01 -0.04 -0.02 -0.02 0.01 -0.04 0.02 0.01 -0.02 5 6 -0.06 0.11 -0.01 0.00 0.00 0.00 -0.04 -0.02 0.00 6 6 0.04 -0.01 -0.02 0.00 -0.02 0.04 0.02 0.01 0.02 7 1 0.18 -0.35 -0.06 0.08 -0.31 -0.19 -0.22 0.30 0.00 8 1 0.15 -0.32 -0.08 0.05 0.03 0.00 -0.06 -0.02 0.00 9 1 0.15 -0.32 0.08 0.05 0.03 0.00 -0.06 -0.02 0.00 10 1 -0.08 0.11 -0.02 0.28 -0.16 0.03 0.21 -0.26 0.02 11 1 0.16 -0.36 0.06 -0.20 0.26 -0.20 0.09 -0.35 0.00 12 1 -0.04 0.14 0.02 0.05 0.32 0.02 -0.08 0.33 0.02 13 1 0.16 -0.36 -0.06 -0.20 0.26 0.20 0.09 -0.35 0.00 14 1 -0.08 0.11 0.02 0.28 -0.16 -0.03 0.21 -0.26 -0.02 15 1 -0.04 0.14 -0.02 0.05 0.32 -0.02 -0.08 0.33 -0.02 16 1 0.18 -0.35 0.06 0.08 -0.31 0.19 -0.22 0.30 0.00 13 14 15 A A A Frequencies -- 866.6285 960.9384 981.3119 Red. masses -- 1.1903 1.0624 1.2513 Frc consts -- 0.5267 0.5780 0.7100 IR Inten -- 0.0000 0.0001 2.4779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 -0.01 -0.01 0.03 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.07 0.01 3 6 -0.02 -0.02 -0.06 -0.02 0.00 -0.03 0.00 -0.05 -0.01 4 6 0.02 0.01 0.06 0.01 0.01 0.03 -0.04 0.03 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.07 0.01 6 6 0.02 0.02 -0.06 0.02 0.00 -0.03 0.00 0.05 -0.01 7 1 0.05 -0.31 -0.17 -0.24 0.11 -0.16 -0.17 0.31 0.08 8 1 0.10 0.05 0.00 0.20 0.10 0.00 0.13 -0.27 -0.06 9 1 -0.10 -0.05 0.00 -0.20 -0.10 0.00 -0.13 0.27 -0.06 10 1 -0.27 0.19 -0.05 -0.16 -0.31 -0.01 0.09 -0.25 0.00 11 1 0.21 -0.24 0.17 0.06 0.27 0.16 0.14 -0.31 0.08 12 1 0.02 0.33 0.04 0.35 -0.08 0.01 -0.14 0.23 0.00 13 1 -0.21 0.24 0.17 -0.06 -0.27 0.16 -0.14 0.31 0.08 14 1 0.27 -0.19 -0.05 0.16 0.31 -0.01 -0.09 0.25 0.00 15 1 -0.02 -0.33 0.04 -0.35 0.08 0.01 0.14 -0.23 0.00 16 1 -0.05 0.31 -0.17 0.24 -0.11 -0.16 0.17 -0.31 0.08 16 17 18 B B A Frequencies -- 990.9283 1013.0417 1022.4593 Red. masses -- 1.0815 1.3798 1.2386 Frc consts -- 0.6257 0.8343 0.7629 IR Inten -- 0.1127 0.4996 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.01 0.08 0.01 -0.04 0.06 0.00 2 6 0.00 0.00 0.00 0.02 -0.05 -0.04 -0.01 -0.01 0.00 3 6 -0.02 0.00 -0.03 -0.07 0.04 0.01 0.02 -0.07 0.00 4 6 -0.01 -0.02 -0.03 0.01 0.08 -0.01 0.04 -0.06 0.00 5 6 0.00 0.00 0.00 0.02 -0.05 0.04 0.01 0.01 0.00 6 6 -0.02 0.00 0.03 -0.07 0.04 -0.01 -0.02 0.07 0.00 7 1 -0.22 0.07 -0.16 0.29 -0.27 0.02 0.20 -0.26 -0.03 8 1 0.25 0.12 0.00 -0.10 0.20 0.01 0.00 -0.01 0.00 9 1 0.25 0.12 0.00 -0.10 0.20 -0.01 0.00 0.01 0.00 10 1 0.13 0.34 0.01 0.09 -0.22 -0.01 0.15 -0.34 0.01 11 1 -0.08 -0.22 -0.16 0.03 -0.40 -0.02 0.08 -0.32 0.03 12 1 0.35 -0.11 0.01 0.11 -0.21 0.01 0.17 -0.32 -0.01 13 1 -0.08 -0.22 0.16 0.03 -0.40 0.02 -0.08 0.32 0.03 14 1 0.13 0.34 -0.01 0.09 -0.22 0.01 -0.15 0.34 0.01 15 1 0.35 -0.11 -0.01 0.11 -0.21 -0.01 -0.17 0.32 -0.01 16 1 -0.22 0.07 0.16 0.29 -0.27 -0.02 -0.20 0.26 -0.03 19 20 21 A B A Frequencies -- 1037.9436 1039.5325 1079.7531 Red. masses -- 1.4057 1.4043 1.3584 Frc consts -- 0.8923 0.8941 0.9331 IR Inten -- 0.1236 42.2300 0.0484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.02 -0.07 -0.03 0.03 -0.08 -0.02 -0.01 2 6 0.02 -0.04 0.00 0.02 -0.05 -0.01 -0.01 0.02 0.05 3 6 0.08 0.03 0.01 0.07 0.04 0.03 0.07 0.05 -0.01 4 6 0.07 0.05 0.02 -0.07 -0.03 -0.03 0.08 0.02 -0.01 5 6 -0.02 0.04 0.00 0.02 -0.05 0.01 0.01 -0.02 0.05 6 6 -0.08 -0.03 0.01 0.07 0.04 -0.03 -0.07 -0.05 -0.01 7 1 -0.27 0.01 -0.20 -0.11 -0.19 -0.20 -0.20 0.04 -0.10 8 1 -0.14 0.29 0.07 -0.19 0.39 0.09 0.18 -0.37 -0.03 9 1 0.14 -0.29 0.07 -0.19 0.39 -0.09 -0.18 0.37 -0.03 10 1 0.18 -0.20 0.00 -0.16 0.16 -0.01 -0.11 0.30 -0.03 11 1 -0.16 -0.22 -0.21 0.22 -0.03 0.20 -0.09 -0.18 -0.10 12 1 -0.04 0.26 0.00 -0.03 0.22 0.01 0.17 -0.27 -0.03 13 1 0.16 0.22 -0.21 0.22 -0.03 -0.20 0.09 0.18 -0.10 14 1 -0.18 0.20 0.00 -0.16 0.16 0.01 0.11 -0.30 -0.03 15 1 0.04 -0.26 0.00 -0.03 0.22 -0.01 -0.17 0.27 -0.03 16 1 0.27 -0.01 -0.20 -0.11 -0.19 0.20 0.20 -0.04 -0.10 22 23 24 B B B Frequencies -- 1080.4977 1284.8288 1288.7072 Red. masses -- 1.3405 1.3779 2.1779 Frc consts -- 0.9220 1.3401 2.1311 IR Inten -- 6.7297 0.8826 0.2354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 -0.03 -0.03 -0.05 0.05 -0.01 0.09 2 6 0.00 0.00 0.01 0.08 0.04 0.00 -0.02 0.04 -0.17 3 6 0.05 0.07 0.00 -0.04 -0.01 0.05 -0.02 -0.04 0.09 4 6 -0.09 0.00 0.00 -0.03 -0.03 0.05 0.05 -0.01 -0.09 5 6 0.00 0.00 -0.01 0.08 0.04 0.00 -0.02 0.04 0.17 6 6 0.05 0.07 0.00 -0.04 -0.01 -0.05 -0.02 -0.04 -0.09 7 1 -0.19 -0.03 -0.16 -0.08 0.02 -0.06 -0.08 0.10 0.01 8 1 0.12 -0.25 -0.03 0.50 0.24 0.00 -0.02 0.05 -0.18 9 1 0.12 -0.25 0.03 0.50 0.24 0.00 -0.02 0.05 0.18 10 1 0.08 -0.37 0.02 -0.11 -0.25 -0.04 -0.37 -0.23 -0.07 11 1 0.14 0.13 0.16 -0.03 -0.08 -0.06 -0.03 0.12 -0.01 12 1 0.24 -0.29 -0.02 -0.27 0.07 -0.04 0.40 0.15 0.06 13 1 0.14 0.13 -0.16 -0.03 -0.08 0.06 -0.03 0.12 0.01 14 1 0.08 -0.37 -0.02 -0.11 -0.25 0.04 -0.37 -0.23 0.07 15 1 0.24 -0.29 0.02 -0.27 0.07 0.04 0.40 0.15 -0.06 16 1 -0.19 -0.03 0.16 -0.08 0.02 0.06 -0.08 0.10 -0.01 25 26 27 A A B Frequencies -- 1294.7437 1304.0592 1447.6944 Red. masses -- 2.0149 1.2589 1.3229 Frc consts -- 1.9901 1.2614 1.6336 IR Inten -- 0.5581 0.0000 4.0148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.09 -0.04 0.00 -0.05 0.00 -0.01 0.03 2 6 0.02 -0.04 0.17 0.05 0.02 0.00 0.10 0.05 0.00 3 6 0.01 0.03 -0.09 -0.02 -0.03 0.05 -0.01 0.01 -0.03 4 6 0.03 -0.01 -0.09 0.04 0.00 -0.05 0.00 -0.01 -0.03 5 6 -0.02 0.04 0.17 -0.05 -0.02 0.00 0.10 0.05 0.00 6 6 -0.01 -0.03 -0.09 0.02 0.03 0.05 -0.01 0.01 0.03 7 1 0.08 -0.06 0.02 -0.02 -0.03 -0.05 -0.21 -0.03 -0.27 8 1 0.02 -0.03 0.17 0.57 0.28 0.00 -0.37 -0.18 0.00 9 1 -0.02 0.03 0.17 -0.57 -0.28 0.00 -0.37 -0.18 0.00 10 1 -0.30 -0.32 -0.06 0.16 0.12 0.05 -0.19 -0.06 0.03 11 1 0.00 0.10 0.02 0.03 0.00 0.05 -0.15 -0.14 -0.27 12 1 -0.44 -0.04 -0.06 -0.19 -0.05 -0.05 -0.17 -0.11 0.03 13 1 0.00 -0.10 0.02 -0.03 0.00 0.05 -0.15 -0.14 0.27 14 1 0.30 0.32 -0.06 -0.16 -0.12 0.05 -0.19 -0.06 -0.03 15 1 0.44 0.04 -0.06 0.19 0.05 -0.05 -0.17 -0.11 -0.03 16 1 -0.08 0.06 0.02 0.02 0.03 -0.05 -0.21 -0.03 0.27 28 29 30 A B A Frequencies -- 1459.7848 1544.2387 1557.5662 Red. masses -- 1.1893 1.3362 1.2920 Frc consts -- 1.4932 1.8773 1.8467 IR Inten -- 0.0000 0.3364 5.4762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.07 -0.02 -0.04 -0.06 -0.02 -0.04 2 6 -0.07 -0.04 0.00 0.01 -0.02 0.03 0.01 -0.02 0.03 3 6 -0.01 0.00 0.02 0.06 0.04 -0.04 0.05 0.03 -0.04 4 6 0.01 0.01 -0.02 -0.07 -0.02 0.04 0.06 0.02 -0.04 5 6 0.07 0.04 0.00 0.01 -0.02 -0.03 -0.01 0.02 0.03 6 6 0.01 0.00 0.02 0.06 0.04 0.04 -0.05 -0.03 -0.04 7 1 0.19 0.06 0.31 0.15 0.04 0.34 0.15 0.05 0.33 8 1 0.22 0.10 0.00 0.00 0.00 0.05 0.00 0.00 0.04 9 1 -0.22 -0.10 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 -0.27 -0.07 0.03 -0.30 -0.09 0.07 0.31 0.07 -0.06 11 1 -0.16 -0.11 -0.31 -0.12 -0.09 -0.33 0.13 0.08 0.33 12 1 0.23 0.17 -0.03 0.26 0.18 -0.07 0.25 0.20 -0.07 13 1 0.16 0.11 -0.31 -0.12 -0.09 0.33 -0.13 -0.08 0.33 14 1 0.27 0.07 0.03 -0.30 -0.09 -0.07 -0.31 -0.07 -0.06 15 1 -0.23 -0.17 -0.03 0.26 0.18 0.07 -0.25 -0.20 -0.07 16 1 -0.19 -0.06 0.31 0.15 0.04 -0.34 -0.15 -0.05 0.33 31 32 33 B A B Frequencies -- 1575.3299 1639.0095 3134.4576 Red. masses -- 1.8734 3.4618 1.0846 Frc consts -- 2.7392 5.4792 6.2782 IR Inten -- 0.1998 0.0000 8.7568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 -0.03 0.14 0.04 0.04 0.01 0.00 0.00 2 6 0.13 0.06 0.00 -0.23 -0.11 0.00 0.00 -0.01 0.06 3 6 -0.09 -0.03 0.03 0.12 0.08 -0.04 -0.01 0.00 0.00 4 6 -0.08 -0.05 0.03 -0.14 -0.04 0.04 0.01 0.00 0.00 5 6 0.13 0.06 0.00 0.23 0.11 0.00 0.00 -0.01 -0.06 6 6 -0.09 -0.03 -0.03 -0.12 -0.08 -0.04 -0.01 0.00 0.00 7 1 0.03 0.07 0.25 0.01 0.00 -0.20 -0.08 -0.06 0.06 8 1 -0.24 -0.12 0.00 0.32 0.15 0.00 -0.05 0.11 -0.67 9 1 -0.24 -0.12 0.00 -0.32 -0.15 0.00 -0.05 0.11 0.67 10 1 0.34 0.06 -0.06 0.27 0.11 -0.09 0.00 0.00 0.02 11 1 0.07 -0.02 0.26 -0.01 -0.01 0.20 0.10 0.02 -0.06 12 1 0.25 0.23 -0.06 -0.25 -0.14 0.09 0.00 0.00 -0.02 13 1 0.07 -0.02 -0.26 0.01 0.01 0.20 0.10 0.02 0.06 14 1 0.34 0.06 0.06 -0.27 -0.11 -0.09 0.00 0.00 -0.02 15 1 0.25 0.23 0.06 0.25 0.14 0.09 0.00 0.00 0.02 16 1 0.03 0.07 -0.25 -0.01 0.00 -0.20 -0.08 -0.06 -0.06 34 35 36 A A B Frequencies -- 3137.9836 3148.2686 3152.3469 Red. masses -- 1.0857 1.0582 1.0613 Frc consts -- 6.2987 6.1797 6.2139 IR Inten -- 33.3118 0.0005 10.5339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 0.02 0.02 0.01 0.02 2 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 0.00 0.03 0.01 -0.02 -0.02 -0.01 0.02 4 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.02 0.01 -0.02 5 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.02 -0.01 -0.02 7 1 0.07 0.06 -0.05 -0.21 -0.17 0.16 -0.20 -0.16 0.15 8 1 0.05 -0.11 0.68 0.00 0.00 0.00 0.01 -0.02 0.12 9 1 -0.05 0.11 0.68 0.00 0.00 0.00 0.01 -0.02 -0.12 10 1 0.00 0.00 0.01 0.02 0.01 0.39 0.02 0.02 0.39 11 1 0.09 0.02 -0.05 0.26 0.06 -0.16 0.25 0.06 -0.15 12 1 0.00 0.00 0.01 -0.02 -0.01 -0.39 -0.03 -0.01 -0.39 13 1 -0.09 -0.02 -0.05 -0.26 -0.06 -0.16 0.25 0.06 0.15 14 1 0.00 0.00 0.01 -0.02 -0.01 0.39 0.02 0.02 -0.39 15 1 0.00 0.00 0.01 0.02 0.01 -0.39 -0.03 -0.01 0.39 16 1 -0.07 -0.06 -0.05 0.21 0.17 0.16 -0.20 -0.16 -0.15 37 38 39 B A A Frequencies -- 3157.4802 3163.1960 3226.6632 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1985 6.2467 6.8493 IR Inten -- 31.4030 5.2947 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 -0.02 -0.02 -0.02 -0.02 -0.02 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.03 0.01 -0.02 0.03 0.01 -0.02 -0.03 -0.01 -0.04 4 6 0.02 0.02 -0.02 0.02 0.02 -0.02 0.02 0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.03 0.01 0.02 -0.03 -0.01 -0.02 0.03 0.01 -0.04 7 1 -0.23 -0.18 0.17 0.23 0.18 -0.17 0.27 0.21 -0.19 8 1 0.00 0.00 0.00 -0.01 0.02 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 -0.02 -0.10 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.37 0.01 0.02 0.36 0.02 0.01 0.31 11 1 -0.29 -0.06 0.17 0.28 0.06 -0.17 -0.33 -0.08 0.18 12 1 -0.02 -0.01 -0.36 0.02 0.00 0.36 -0.02 -0.01 -0.31 13 1 -0.29 -0.06 -0.17 -0.28 -0.06 -0.17 0.33 0.08 0.18 14 1 -0.02 -0.01 0.37 -0.01 -0.02 0.36 -0.02 -0.01 0.31 15 1 -0.02 -0.01 0.36 -0.02 0.00 0.36 0.02 0.01 -0.31 16 1 -0.23 -0.18 -0.17 -0.23 -0.18 -0.17 -0.27 -0.21 -0.19 40 41 42 B B A Frequencies -- 3227.7981 3237.7020 3241.5182 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8483 6.8855 6.8986 IR Inten -- 1.1691 14.5859 48.3576 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.04 0.02 0.02 -0.04 -0.02 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 -0.01 -0.04 0.02 0.01 0.04 0.02 0.01 0.04 4 6 0.02 0.02 0.04 0.02 0.02 0.04 0.02 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 -0.01 0.04 0.02 0.01 -0.04 -0.02 -0.01 0.04 7 1 -0.26 -0.21 0.18 -0.25 -0.20 0.17 0.24 0.19 -0.17 8 1 0.01 -0.02 0.10 0.00 0.00 0.00 -0.01 0.01 -0.10 9 1 0.01 -0.02 -0.10 0.00 0.00 0.00 0.01 -0.01 -0.10 10 1 -0.02 -0.01 -0.31 0.02 0.01 0.34 -0.02 -0.02 -0.34 11 1 0.33 0.07 -0.18 -0.32 -0.07 0.17 0.30 0.07 -0.17 12 1 0.03 0.01 0.31 0.02 0.01 0.33 -0.03 -0.01 -0.34 13 1 0.33 0.07 0.18 -0.32 -0.07 -0.17 -0.30 -0.07 -0.17 14 1 -0.02 -0.01 0.31 0.02 0.01 -0.34 0.02 0.02 -0.34 15 1 0.03 0.01 -0.31 0.02 0.01 -0.33 0.03 0.01 -0.34 16 1 -0.26 -0.21 -0.18 -0.25 -0.20 -0.17 -0.24 -0.19 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 406.29203 506.02634 791.48879 X -0.43163 0.90205 0.00000 Y 0.90205 0.43163 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21318 0.17116 0.10943 Rotational constants (GHZ): 4.44198 3.56650 2.28019 1 imaginary frequencies ignored. Zero-point vibrational energy 369606.2 (Joules/Mol) 88.33800 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 199.01 373.69 488.99 546.69 574.51 (Kelvin) 586.10 628.37 1075.31 1103.38 1131.03 1201.75 1246.88 1382.57 1411.89 1425.72 1457.54 1471.09 1493.37 1495.65 1553.52 1554.59 1848.58 1854.16 1862.85 1876.25 2082.91 2100.30 2221.81 2240.99 2266.55 2358.17 4509.78 4514.85 4529.65 4535.52 4542.90 4551.13 4642.44 4644.08 4658.33 4663.82 Zero-point correction= 0.140776 (Hartree/Particle) Thermal correction to Energy= 0.147110 Thermal correction to Enthalpy= 0.148054 Thermal correction to Gibbs Free Energy= 0.112028 Sum of electronic and zero-point Energies= -234.402304 Sum of electronic and thermal Energies= -234.395970 Sum of electronic and thermal Enthalpies= -234.395026 Sum of electronic and thermal Free Energies= -234.431052 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.313 24.515 75.824 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.212 Vibrational 90.535 18.553 11.482 Vibration 1 0.614 1.915 2.827 Vibration 2 0.668 1.746 1.664 Vibration 3 0.720 1.596 1.213 Vibration 4 0.750 1.513 1.039 Vibration 5 0.765 1.472 0.965 Vibration 6 0.772 1.454 0.936 Vibration 7 0.797 1.390 0.837 Q Log10(Q) Ln(Q) Total Bot 0.295805D-51 -51.528995 -118.649896 Total V=0 0.167162D+14 13.223137 30.447398 Vib (Bot) 0.140173D-63 -63.853337 -147.027742 Vib (Bot) 1 0.147072D+01 0.167530 0.385751 Vib (Bot) 2 0.747926D+00 -0.126141 -0.290451 Vib (Bot) 3 0.546392D+00 -0.262495 -0.604418 Vib (Bot) 4 0.475850D+00 -0.322530 -0.742652 Vib (Bot) 5 0.446590D+00 -0.350091 -0.806115 Vib (Bot) 6 0.435169D+00 -0.361342 -0.832020 Vib (Bot) 7 0.396848D+00 -0.401376 -0.924203 Vib (V=0) 0.792128D+01 0.898795 2.069553 Vib (V=0) 1 0.205339D+01 0.312471 0.719491 Vib (V=0) 2 0.139966D+01 0.146023 0.336231 Vib (V=0) 3 0.124064D+01 0.093645 0.215626 Vib (V=0) 4 0.119024D+01 0.075635 0.174156 Vib (V=0) 5 0.117040D+01 0.068336 0.157350 Vib (V=0) 6 0.116285D+01 0.065524 0.150875 Vib (V=0) 7 0.113835D+01 0.056275 0.129578 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.722012D+05 4.858544 11.187212 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009694 -0.000002758 -0.000005294 2 6 -0.000010998 0.000011398 0.000006029 3 6 0.000007346 -0.000012001 0.000005357 4 6 0.000003181 0.000010748 -0.000001993 5 6 0.000002394 -0.000016738 -0.000001159 6 6 -0.000011021 0.000009721 -0.000003277 7 1 -0.000003487 0.000007018 0.000009465 8 1 0.000001927 -0.000001108 0.000003563 9 1 -0.000002838 0.000000543 -0.000003047 10 1 0.000000446 -0.000001124 -0.000001727 11 1 -0.000003245 0.000004819 -0.000004352 12 1 -0.000001562 0.000006581 0.000001234 13 1 0.000005835 -0.000003212 0.000002886 14 1 0.000000405 0.000001652 0.000001246 15 1 0.000003701 -0.000005254 -0.000002444 16 1 -0.000001777 -0.000010285 -0.000006485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016738 RMS 0.000006180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007480 RMS 0.000002436 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03687 0.00243 0.00740 0.00806 0.01297 Eigenvalues --- 0.01441 0.02362 0.02483 0.02977 0.03104 Eigenvalues --- 0.03808 0.03886 0.04166 0.04879 0.05274 Eigenvalues --- 0.05344 0.05488 0.05505 0.05615 0.05876 Eigenvalues --- 0.06510 0.06999 0.07615 0.10564 0.10790 Eigenvalues --- 0.12092 0.13127 0.17807 0.34694 0.34944 Eigenvalues --- 0.35552 0.35691 0.35880 0.36081 0.36110 Eigenvalues --- 0.36148 0.36175 0.36392 0.37900 0.43300 Eigenvalues --- 0.43607 0.515421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10095 0.57627 -0.00092 -0.00160 0.10124 R6 R7 R8 R9 R10 1 -0.00002 -0.57627 0.00089 0.00172 0.10095 R11 R12 R13 R14 R15 1 0.00160 0.00092 -0.10124 0.00002 -0.00172 R16 A1 A2 A3 A4 1 -0.00089 -0.10400 0.03681 0.04508 0.01235 A5 A6 A7 A8 A9 1 -0.10092 0.01690 0.00075 0.01086 -0.01143 A10 A11 A12 A13 A14 1 0.10268 -0.03692 -0.04470 -0.01167 0.10131 A15 A16 A17 A18 A19 1 -0.01702 0.10400 0.10092 -0.01235 -0.04508 A20 A21 A22 A23 A24 1 -0.03681 -0.01690 -0.00075 -0.01086 0.01143 A25 A26 A27 A28 A29 1 -0.10268 -0.10131 0.01167 0.04470 0.03692 A30 D1 D2 D3 D4 1 0.01702 -0.05047 -0.04868 -0.09134 -0.08955 D5 D6 D7 D8 D9 1 0.11657 0.11836 -0.00030 -0.00284 0.00239 D10 D11 D12 D13 D14 1 -0.00244 -0.00499 0.00024 0.00285 0.00031 D15 D16 D17 D18 D19 1 0.00554 -0.05214 -0.09284 0.11466 -0.04942 D20 D21 D22 D23 D24 1 -0.09013 0.11737 0.00030 -0.00285 0.00244 D25 D26 D27 D28 D29 1 -0.00239 -0.00554 -0.00024 0.00284 -0.00031 D30 D31 D32 D33 D34 1 0.00499 0.05047 0.04868 -0.11657 -0.11836 D35 D36 D37 D38 D39 1 0.09134 0.08955 0.05214 -0.11466 0.09284 D40 D41 D42 1 0.04942 -0.11737 0.09013 Angle between quadratic step and forces= 62.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006238 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00001 0.00000 0.00003 0.00003 2.63288 R2 4.17132 0.00000 0.00000 -0.00021 -0.00021 4.17110 R3 2.05407 0.00000 0.00000 0.00001 0.00001 2.05408 R4 2.05382 0.00000 0.00000 0.00001 0.00001 2.05383 R5 2.63269 0.00001 0.00000 0.00003 0.00003 2.63272 R6 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R7 4.17132 0.00000 0.00000 -0.00021 -0.00021 4.17110 R8 2.05406 0.00000 0.00000 0.00001 0.00001 2.05407 R9 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R10 2.63285 0.00001 0.00000 0.00003 0.00003 2.63288 R11 2.05382 0.00000 0.00000 0.00001 0.00001 2.05383 R12 2.05407 0.00000 0.00000 0.00001 0.00001 2.05408 R13 2.63269 0.00001 0.00000 0.00003 0.00003 2.63272 R14 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R15 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R16 2.05406 0.00000 0.00000 0.00001 0.00001 2.05407 A1 1.80571 0.00000 0.00000 0.00006 0.00006 1.80577 A2 2.08980 0.00000 0.00000 -0.00010 -0.00010 2.08970 A3 2.07620 0.00000 0.00000 0.00002 0.00002 2.07622 A4 1.77969 0.00000 0.00000 0.00008 0.00008 1.77977 A5 1.57883 0.00000 0.00000 0.00007 0.00007 1.57890 A6 1.99719 0.00000 0.00000 -0.00002 -0.00002 1.99717 A7 2.13405 0.00000 0.00000 -0.00004 -0.00004 2.13401 A8 2.04480 0.00000 0.00000 -0.00002 -0.00002 2.04478 A9 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A10 1.80606 0.00000 0.00000 0.00006 0.00006 1.80612 A11 2.08995 0.00000 0.00000 0.00001 0.00001 2.08995 A12 2.07578 0.00000 0.00000 -0.00007 -0.00007 2.07571 A13 1.77821 0.00000 0.00000 0.00002 0.00002 1.77824 A14 1.58017 0.00000 0.00000 0.00009 0.00009 1.58026 A15 1.99737 0.00000 0.00000 -0.00003 -0.00003 1.99734 A16 1.80571 0.00000 0.00000 0.00006 0.00006 1.80577 A17 1.57883 0.00000 0.00000 0.00007 0.00007 1.57890 A18 1.77969 0.00000 0.00000 0.00008 0.00008 1.77977 A19 2.07620 0.00000 0.00000 0.00002 0.00002 2.07622 A20 2.08980 0.00000 0.00000 -0.00010 -0.00010 2.08970 A21 1.99719 0.00000 0.00000 -0.00002 -0.00002 1.99717 A22 2.13405 0.00000 0.00000 -0.00004 -0.00004 2.13401 A23 2.04480 0.00000 0.00000 -0.00002 -0.00002 2.04478 A24 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A25 1.80606 0.00000 0.00000 0.00006 0.00006 1.80612 A26 1.58017 0.00000 0.00000 0.00009 0.00009 1.58026 A27 1.77821 0.00000 0.00000 0.00002 0.00002 1.77824 A28 2.07578 0.00000 0.00000 -0.00007 -0.00007 2.07571 A29 2.08995 0.00000 0.00000 0.00001 0.00001 2.08995 A30 1.99737 0.00000 0.00000 -0.00003 -0.00003 1.99734 D1 1.11846 0.00000 0.00000 -0.00013 -0.00013 1.11833 D2 -1.64778 0.00000 0.00000 0.00002 0.00002 -1.64776 D3 3.08153 0.00000 0.00000 -0.00004 -0.00004 3.08149 D4 0.31529 0.00000 0.00000 0.00010 0.00010 0.31539 D5 -0.59469 0.00000 0.00000 -0.00025 -0.00025 -0.59494 D6 2.92225 0.00000 0.00000 -0.00010 -0.00010 2.92215 D7 0.00564 0.00000 0.00000 0.00005 0.00005 0.00568 D8 -2.08849 0.00000 0.00000 0.00009 0.00009 -2.08841 D9 2.18515 0.00000 0.00000 0.00009 0.00009 2.18524 D10 -2.17421 0.00000 0.00000 0.00011 0.00011 -2.17411 D11 2.01484 0.00000 0.00000 0.00014 0.00014 2.01498 D12 0.00530 0.00000 0.00000 0.00015 0.00015 0.00545 D13 2.09977 0.00000 0.00000 0.00010 0.00010 2.09987 D14 0.00564 0.00000 0.00000 0.00014 0.00014 0.00578 D15 -2.00390 0.00000 0.00000 0.00015 0.00015 -2.00376 D16 -1.12406 0.00000 0.00000 0.00008 0.00008 -1.12398 D17 -3.08560 0.00000 0.00000 0.00000 0.00000 -3.08560 D18 0.59075 0.00000 0.00000 0.00020 0.00020 0.59095 D19 1.64224 0.00000 0.00000 -0.00007 -0.00007 1.64216 D20 -0.31930 0.00000 0.00000 -0.00015 -0.00015 -0.31945 D21 -2.92614 0.00000 0.00000 0.00005 0.00005 -2.92609 D22 0.00564 0.00000 0.00000 0.00005 0.00005 0.00568 D23 2.09977 0.00000 0.00000 0.00010 0.00010 2.09987 D24 -2.17421 0.00000 0.00000 0.00011 0.00011 -2.17411 D25 2.18515 0.00000 0.00000 0.00009 0.00009 2.18524 D26 -2.00390 0.00000 0.00000 0.00015 0.00015 -2.00376 D27 0.00530 0.00000 0.00000 0.00015 0.00015 0.00545 D28 -2.08849 0.00000 0.00000 0.00009 0.00009 -2.08841 D29 0.00564 0.00000 0.00000 0.00014 0.00014 0.00578 D30 2.01484 0.00000 0.00000 0.00014 0.00014 2.01498 D31 1.11846 0.00000 0.00000 -0.00013 -0.00013 1.11833 D32 -1.64778 0.00000 0.00000 0.00002 0.00002 -1.64776 D33 -0.59469 0.00000 0.00000 -0.00025 -0.00025 -0.59494 D34 2.92225 0.00000 0.00000 -0.00010 -0.00010 2.92215 D35 3.08153 0.00000 0.00000 -0.00004 -0.00004 3.08149 D36 0.31529 0.00000 0.00000 0.00010 0.00010 0.31539 D37 -1.12406 0.00000 0.00000 0.00008 0.00008 -1.12398 D38 0.59075 0.00000 0.00000 0.00020 0.00020 0.59095 D39 -3.08560 0.00000 0.00000 0.00000 0.00000 -3.08560 D40 1.64224 0.00000 0.00000 -0.00007 -0.00007 1.64216 D41 -2.92614 0.00000 0.00000 0.00005 0.00005 -2.92609 D42 -0.31930 0.00000 0.00000 -0.00015 -0.00015 -0.31945 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000183 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-4.684873D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2074 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2074 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4597 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7366 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9575 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9687 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.4604 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4305 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.272 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1583 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1428 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4797 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7451 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9336 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.884 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.537 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4408 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4597 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.4604 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9687 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9575 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7366 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4305 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.272 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1583 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1428 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4797 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.537 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.884 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9336 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7451 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4408 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.083 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.411 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.5586 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0646 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0734 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4325 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.3229 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.6618 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 125.1998 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.5733 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.442 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.3036 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.3079 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.3232 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -114.8153 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.404 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.7919 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 33.8476 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.0932 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2947 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.6552 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.3229 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.3079 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.5733 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 125.1998 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -114.8153 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.3036 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.6618 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.3232 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.442 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.083 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.411 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0734 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.4325 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.5586 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0646 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.404 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 33.8476 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.7919 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.0932 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.6552 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 5 minutes 26.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 12:07:40 2011.