Entering Link 1 = C:\G03W\l1.exe PID= 592. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Feb-2011 ****************************************** %chk=chair_guess_berny.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 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=1,18=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=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 H 1 B8 4 A7 6 D6 0 C 1 B9 4 A8 6 D7 0 C 10 B10 1 A9 4 D8 0 H 10 B11 1 A10 4 D9 0 C 11 B12 10 A11 1 D10 0 H 11 B13 10 A12 1 D11 0 H 13 B14 11 A13 10 D12 0 H 13 B15 11 A14 10 D13 0 Variables: B1 1.07404 B2 1.07223 B3 1.38846 B4 1.07567 B5 1.38832 B6 1.07227 B7 1.07397 B8 4.03305 B9 3.22904 B10 1.38832 B11 1.07397 B12 1.38846 B13 1.07567 B14 1.07404 B15 1.07223 A1 117.42123 A2 121.41632 A3 117.83793 A4 124.30702 A5 121.4045 A6 121.15898 A7 56.55585 A8 55.07153 A9 44.34976 A10 93.7082 A11 124.30702 A12 117.85504 A13 121.16245 A14 121.41632 D1 180. D2 0. D3 -180. D4 -180. D5 0. D6 40.25253 D7 53.78363 D8 172.18549 D9 39.69743 D10 -59.309 D11 120.691 D12 0. D13 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.4378 calculate D2E/DX2 analytically ! ! R5 R(1,13) 1.946 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.248 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.1543 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.2913 calculate D2E/DX2 analytically ! ! R9 R(2,13) 2.1967 calculate D2E/DX2 analytically ! ! R10 R(3,13) 2.219 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0757 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3883 calculate D2E/DX2 analytically ! ! R13 R(4,13) 2.4234 calculate D2E/DX2 analytically ! ! R14 R(4,15) 2.3279 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R17 R(6,10) 2.2 calculate D2E/DX2 analytically ! ! R18 R(6,12) 2.2723 calculate D2E/DX2 analytically ! ! R19 R(8,10) 2.2115 calculate D2E/DX2 analytically ! ! R20 R(8,11) 2.4901 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.3883 calculate D2E/DX2 analytically ! ! R23 R(10,12) 1.074 calculate D2E/DX2 analytically ! ! R24 R(11,13) 1.3885 calculate D2E/DX2 analytically ! ! R25 R(11,14) 1.0757 calculate D2E/DX2 analytically ! ! R26 R(13,15) 1.074 calculate D2E/DX2 analytically ! ! R27 R(13,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4212 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1624 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.4163 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 117.8379 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.307 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 117.855 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 121.4045 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 121.159 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4365 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 121.4045 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 117.4365 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 121.159 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 124.307 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 117.855 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 117.8379 calculate D2E/DX2 analytically ! ! A16 A(11,13,15) 121.1624 calculate D2E/DX2 analytically ! ! A17 A(11,13,16) 121.4163 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 117.4212 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) 180.0 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) 0.0 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) 0.0 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) -180.0 calculate D2E/DX2 analytically ! ! D13 D(10,11,13,15) 0.0 calculate D2E/DX2 analytically ! ! D14 D(10,11,13,16) 180.0 calculate D2E/DX2 analytically ! ! D15 D(14,11,13,15) 180.0 calculate D2E/DX2 analytically ! ! D16 D(14,11,13,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 71 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 1 0 0.000000 0.000000 1.074043 3 1 0 0.951763 0.000000 -0.493794 4 6 0 -1.188110 0.000000 -0.718481 5 1 0 -1.125730 0.000000 -1.792342 6 6 0 -2.451117 0.000000 -0.142082 7 1 0 -3.339389 0.000000 -0.742696 8 1 0 -2.575087 0.000000 0.924712 9 1 0 -3.231038 -2.174497 1.047602 10 6 0 -2.391427 -2.135886 0.381776 11 6 0 -1.094868 -2.001306 0.859529 12 1 0 -2.591249 -2.205370 -0.671154 13 6 0 0.034252 -1.944933 0.053471 14 1 0 -0.955745 -1.936425 1.924190 15 1 0 -0.042892 -2.004763 -1.016126 16 1 0 1.015567 -1.840207 0.472683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074043 0.000000 3 H 1.072234 1.834112 0.000000 4 C 1.388459 2.150523 2.151636 0.000000 5 H 2.116544 3.079518 2.449939 1.075671 0.000000 6 C 2.455232 2.736227 3.421008 1.388317 2.116603 7 H 3.420982 3.801586 4.298364 2.151416 2.449907 8 H 2.736086 2.579413 3.801424 2.150300 3.079451 9 H 4.033053 3.894707 4.959855 3.467138 4.150427 10 C 3.229038 3.280269 4.062702 2.687108 3.300119 11 C 2.437776 2.291283 3.166292 2.550301 3.322438 12 H 3.468238 3.824126 4.177086 2.614325 2.875494 13 C 1.945970 2.196704 2.219029 2.423395 2.921532 14 H 2.892352 2.320763 3.637991 3.284425 4.194192 15 H 2.247983 2.896502 2.298096 2.327915 2.407099 16 H 2.154337 2.186177 2.079546 3.108283 3.619648 6 7 8 9 10 6 C 0.000000 7 H 1.072270 0.000000 8 H 1.073973 1.834232 0.000000 9 H 2.598473 2.818749 2.274602 0.000000 10 C 2.200000 2.593276 2.211452 1.072270 0.000000 11 C 2.616842 3.407378 2.490084 2.151416 1.388317 12 H 2.272270 2.329912 2.722262 1.834232 1.073973 13 C 3.161972 3.974682 3.369047 3.420982 2.455232 14 H 3.202399 4.067404 2.714952 2.449907 2.116603 15 H 3.253087 3.867910 3.768015 3.801586 2.736227 16 H 3.972681 4.881511 4.059986 4.298364 3.421008 11 12 13 14 15 11 C 0.000000 12 H 2.150300 0.000000 13 C 1.388459 2.736086 0.000000 14 H 1.075671 3.079451 2.116544 0.000000 15 H 2.150523 2.579413 1.074043 3.079518 0.000000 16 H 2.151636 3.801424 1.072234 2.449939 1.834112 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.363069 0.657730 -0.379491 2 1 0 -1.245412 0.221159 -1.353725 3 1 0 -2.343858 0.641962 0.053509 4 6 0 -0.284957 1.220015 0.290830 5 1 0 -0.463331 1.642324 1.263921 6 6 0 1.007928 1.273001 -0.212225 7 1 0 1.807011 1.719176 0.346486 8 1 0 1.245495 0.867573 -1.177941 9 1 0 2.332427 -0.957386 -0.364358 10 6 0 1.434270 -0.843551 0.210201 11 6 0 0.197285 -1.213563 -0.300077 12 1 0 1.527379 -0.431597 1.197644 13 6 0 -1.001669 -1.092861 0.389676 14 1 0 0.165482 -1.620553 -1.295274 15 1 0 -1.031763 -0.693493 1.386255 16 1 0 -1.932156 -1.393792 -0.050005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5239281 4.3677056 2.6082820 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.4056363235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.555531474 A.U. after 14 cycles Convg = 0.2099D-08 -V/T = 2.0006 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 5 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.96D-15 Conv= 1.00D-12. Inverted reduced A of dimension 248 with in-core refinement. Isotropic polarizability for W= 0.000000 62.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17866 -11.17698 -11.16294 -11.15857 -11.15406 Alpha occ. eigenvalues -- -11.15275 -1.11956 -1.02137 -0.97143 -0.86372 Alpha occ. eigenvalues -- -0.77138 -0.76125 -0.66261 -0.63473 -0.62257 Alpha occ. eigenvalues -- -0.58074 -0.54635 -0.51456 -0.50405 -0.50225 Alpha occ. eigenvalues -- -0.48452 -0.29524 -0.28364 Alpha virt. eigenvalues -- 0.16728 0.17611 0.26662 0.27743 0.28665 Alpha virt. eigenvalues -- 0.29146 0.33128 0.35133 0.35938 0.36915 Alpha virt. eigenvalues -- 0.39363 0.39611 0.42815 0.52619 0.55067 Alpha virt. eigenvalues -- 0.57950 0.61341 0.89160 0.89761 0.93842 Alpha virt. eigenvalues -- 0.94424 0.96228 1.00870 1.02049 1.05840 Alpha virt. eigenvalues -- 1.05911 1.08564 1.14542 1.16372 1.20964 Alpha virt. eigenvalues -- 1.24710 1.29081 1.30388 1.32272 1.34717 Alpha virt. eigenvalues -- 1.36860 1.37090 1.41227 1.41579 1.43936 Alpha virt. eigenvalues -- 1.49389 1.56770 1.62880 1.63725 1.73127 Alpha virt. eigenvalues -- 1.79123 1.91415 2.14448 2.24167 2.24662 Alpha virt. eigenvalues -- 2.81608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.508216 0.400004 0.390393 0.389273 -0.042211 -0.096519 2 H 0.400004 0.457894 -0.017833 -0.045097 0.001747 0.002090 3 H 0.390393 -0.017833 0.450844 -0.044713 -0.001065 0.002330 4 C 0.389273 -0.045097 -0.044713 5.407282 0.405845 0.508014 5 H -0.042211 0.001747 -0.001065 0.405845 0.450529 -0.034979 6 C -0.096519 0.002090 0.002330 0.508014 -0.034979 5.358356 7 H 0.002386 0.000005 -0.000042 -0.047433 -0.001420 0.393769 8 H 0.002164 0.001235 -0.000009 -0.052035 0.001779 0.408292 9 H 0.000067 -0.000002 0.000001 0.001080 -0.000010 -0.002782 10 C -0.013930 0.000756 0.000116 -0.047473 0.000785 -0.015403 11 C -0.101040 -0.011518 0.003052 -0.106983 0.001019 -0.058011 12 H 0.000497 0.000027 -0.000005 -0.005829 0.000288 -0.015399 13 C 0.081136 -0.037224 -0.019631 -0.106203 -0.000385 -0.017586 14 H -0.000737 0.001761 -0.000004 0.001259 -0.000003 0.000929 15 H -0.032138 0.002713 -0.000484 -0.009541 0.001377 0.000898 16 H -0.024231 -0.000959 -0.003408 0.002982 -0.000017 0.000218 7 8 9 10 11 12 1 C 0.002386 0.002164 0.000067 -0.013930 -0.101040 0.000497 2 H 0.000005 0.001235 -0.000002 0.000756 -0.011518 0.000027 3 H -0.000042 -0.000009 0.000001 0.000116 0.003052 -0.000005 4 C -0.047433 -0.052035 0.001080 -0.047473 -0.106983 -0.005829 5 H -0.001420 0.001779 -0.000010 0.000785 0.001019 0.000288 6 C 0.393769 0.408292 -0.002782 -0.015403 -0.058011 -0.015399 7 H 0.461271 -0.021443 -0.000174 -0.001797 0.001193 -0.001154 8 H -0.021443 0.461468 -0.001216 -0.020127 -0.009961 0.001024 9 H -0.000174 -0.001216 0.460971 0.393676 -0.047938 -0.021071 10 C -0.001797 -0.020127 0.393676 5.348480 0.507654 0.404251 11 C 0.001193 -0.009961 -0.047938 0.507654 5.419272 -0.051379 12 H -0.001154 0.001024 -0.021071 0.404251 -0.051379 0.454440 13 C 0.000110 0.000682 0.002380 -0.096002 0.392579 0.001953 14 H -0.000013 0.000381 -0.001343 -0.035414 0.405093 0.001783 15 H -0.000001 0.000032 0.000007 0.001890 -0.045400 0.001250 16 H 0.000000 -0.000013 -0.000043 0.002332 -0.044862 -0.000011 13 14 15 16 1 C 0.081136 -0.000737 -0.032138 -0.024231 2 H -0.037224 0.001761 0.002713 -0.000959 3 H -0.019631 -0.000004 -0.000484 -0.003408 4 C -0.106203 0.001259 -0.009541 0.002982 5 H -0.000385 -0.000003 0.001377 -0.000017 6 C -0.017586 0.000929 0.000898 0.000218 7 H 0.000110 -0.000013 -0.000001 0.000000 8 H 0.000682 0.000381 0.000032 -0.000013 9 H 0.002380 -0.001343 0.000007 -0.000043 10 C -0.096002 -0.035414 0.001890 0.002332 11 C 0.392579 0.405093 -0.045400 -0.044862 12 H 0.001953 0.001783 0.001250 -0.000011 13 C 5.512249 -0.042337 0.399153 0.390356 14 H -0.042337 0.450945 0.001752 -0.000981 15 H 0.399153 0.001752 0.452535 -0.017149 16 H 0.390356 -0.000981 -0.017149 0.453869 Mulliken atomic charges: 1 1 C -0.463331 2 H 0.244403 3 H 0.240460 4 C -0.250428 5 H 0.216721 6 C -0.434215 7 H 0.214744 8 H 0.227748 9 H 0.216399 10 C -0.429797 11 C -0.252768 12 H 0.229337 13 C -0.461230 14 H 0.216931 15 H 0.243109 16 H 0.241918 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.021531 2 H 0.000000 3 H 0.000000 4 C -0.033707 5 H 0.000000 6 C 0.008276 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.015940 11 C -0.035837 12 H 0.000000 13 C 0.023797 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.046821 2 H 0.036566 3 H 0.053289 4 C -0.105192 5 H 0.027235 6 C -0.043681 7 H 0.049865 8 H 0.031726 9 H 0.048740 10 C -0.026739 11 C -0.108935 12 H 0.031438 13 C -0.068867 14 H 0.027399 15 H 0.034699 16 H 0.059279 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043034 2 H 0.000000 3 H 0.000000 4 C -0.077957 5 H 0.000000 6 C 0.037911 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.053438 11 C -0.081536 12 H 0.000000 13 C 0.025110 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 549.0562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4882 Y= -0.1326 Z= 0.0346 Tot= 0.5071 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1525 YY= -46.4361 ZZ= -37.2522 XY= 1.9125 XZ= -0.6091 YZ= 3.6105 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4611 YY= -6.8225 ZZ= 2.3614 XY= 1.9125 XZ= -0.6091 YZ= 3.6105 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3437 YYY= 0.5815 ZZZ= 0.2435 XYY= 0.0815 XXY= -0.3264 XXZ= 0.0314 XZZ= 0.2172 YZZ= -0.2945 YYZ= 0.4251 XYZ= 0.0165 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.3810 YYYY= -365.0308 ZZZZ= -92.0695 XXXY= 6.9824 XXXZ= -4.1263 YYYX= 8.0073 YYYZ= 15.4568 ZZZX= -1.3187 ZZZY= 7.6627 XXYY= -112.4772 XXZZ= -71.0446 YYZZ= -70.6684 XXYZ= 7.4053 YYXZ= 0.0064 ZZXY= 0.7651 N-N= 2.354056363235D+02 E-N=-1.009083812198D+03 KE= 2.314093398819D+02 Exact polarizability: 75.432 1.365 62.233 0.213 0.147 50.297 Approx polarizability: 75.365 2.056 58.608 -0.156 2.078 46.660 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002333477 -0.048702582 0.000971827 2 1 0.002653838 0.029970515 -0.003691450 3 1 -0.000469306 0.022271867 -0.000706140 4 6 -0.050985642 0.080795858 -0.009054386 5 1 0.000459654 -0.000474026 -0.000167066 6 6 0.037262630 -0.004686708 -0.010159324 7 1 0.000513871 0.002628692 -0.000203284 8 1 -0.002058102 0.024168987 -0.006254748 9 1 0.000705580 -0.002118089 0.000120461 10 6 0.041275271 0.009806958 0.005724454 11 6 -0.041329474 -0.089409502 0.013769004 12 1 0.000708618 -0.019910201 0.005822257 13 6 0.002497471 0.047057908 -0.002357677 14 1 0.000205321 0.000557439 0.000274211 15 1 0.004311416 -0.025165307 0.004269238 16 1 0.001915377 -0.026791807 0.001642623 ------------------------------------------------------------------- Cartesian Forces: Max 0.089409502 RMS 0.025385962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042570868 RMS 0.013791396 Search for a saddle point. Step number 1 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05925 0.01461 0.01636 0.01836 0.02052 Eigenvalues --- 0.02243 0.02277 0.02482 0.02719 0.03082 Eigenvalues --- 0.03347 0.04310 0.05424 0.06046 0.06911 Eigenvalues --- 0.09448 0.10426 0.11638 0.12113 0.12210 Eigenvalues --- 0.12641 0.12687 0.13698 0.14766 0.15685 Eigenvalues --- 0.16784 0.22048 0.22516 0.32590 0.36491 Eigenvalues --- 0.38023 0.38906 0.39173 0.39299 0.40003 Eigenvalues --- 0.40335 0.40542 0.40603 0.41228 0.47355 Eigenvalues --- 0.50080 0.549681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01106 0.00780 0.14801 -0.12968 -0.38459 R6 R7 R8 R9 R10 1 -0.09100 -0.11180 -0.03563 -0.08295 -0.13229 R11 R12 R13 R14 R15 1 0.00133 -0.12790 -0.13575 -0.03551 0.00307 R16 R17 R18 R19 R20 1 -0.00674 0.53567 0.01552 -0.01296 0.03525 R21 R22 R23 R24 R25 1 0.00345 -0.12742 -0.00665 0.15146 0.00199 R26 R27 A1 A2 A3 1 0.01144 0.00595 0.04157 -0.01881 -0.02277 A4 A5 A6 A7 A8 1 -0.04028 0.03447 0.00581 -0.00756 0.02268 A9 A10 A11 A12 A13 1 -0.01511 -0.01415 -0.01909 0.03324 0.04911 A14 A15 A16 A17 A18 1 -0.00183 -0.04729 -0.02023 -0.02550 0.04573 D1 D2 D3 D4 D5 1 -0.15115 -0.11049 0.19358 0.23424 0.09248 D6 D7 D8 D9 D10 1 -0.14251 0.13314 -0.10184 0.07497 0.13902 D11 D12 D13 D14 D15 1 -0.15834 -0.09430 -0.08794 0.26738 -0.15197 D16 1 0.20334 RFO step: Lambda0=1.471943349D-02 Lambda=-5.85257511D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.03722570 RMS(Int)= 0.00129784 Iteration 2 RMS(Cart)= 0.00143070 RMS(Int)= 0.00061654 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00061654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02965 -0.00463 0.00000 -0.00478 -0.00473 2.02491 R2 2.02623 -0.00506 0.00000 -0.00243 -0.00228 2.02394 R3 2.62381 0.00150 0.00000 -0.01213 -0.01273 2.61108 R4 4.60673 0.02120 0.00000 0.07119 0.07175 4.67848 R5 3.67735 -0.00571 0.00000 0.04803 0.04798 3.72533 R6 4.24807 -0.00234 0.00000 0.02413 0.02422 4.27230 R7 4.07111 0.01521 0.00000 0.07395 0.07321 4.14432 R8 4.32990 0.00439 0.00000 0.06152 0.06197 4.39187 R9 4.15117 0.00113 0.00000 0.03338 0.03319 4.18435 R10 4.19336 0.01034 0.00000 0.06304 0.06273 4.25609 R11 2.03272 0.00019 0.00000 -0.00093 -0.00093 2.03180 R12 2.62354 -0.04026 0.00000 -0.00596 -0.00629 2.61725 R13 4.57955 0.02421 0.00000 0.07905 0.07924 4.65880 R14 4.39912 0.00386 0.00000 0.06133 0.06179 4.46092 R15 2.02630 -0.00031 0.00000 -0.00051 -0.00051 2.02579 R16 2.02952 -0.00704 0.00000 -0.00415 -0.00403 2.02548 R17 4.15740 0.04013 0.00000 -0.07849 -0.07895 4.07845 R18 4.29397 0.00092 0.00000 0.02982 0.02992 4.32388 R19 4.17904 0.00186 0.00000 0.03354 0.03289 4.21193 R20 4.70558 0.00631 0.00000 0.03009 0.03083 4.73640 R21 2.02630 -0.00040 0.00000 -0.00038 -0.00038 2.02591 R22 2.62354 -0.04257 0.00000 -0.00674 -0.00671 2.61683 R23 2.02952 -0.00483 0.00000 -0.00330 -0.00333 2.02618 R24 2.62381 0.00040 0.00000 -0.01266 -0.01287 2.61094 R25 2.03272 0.00033 0.00000 -0.00086 -0.00086 2.03187 R26 2.02965 -0.00253 0.00000 -0.00409 -0.00420 2.02545 R27 2.02623 -0.00682 0.00000 -0.00321 -0.00288 2.02335 A1 2.04939 -0.00002 0.00000 -0.00002 -0.00006 2.04933 A2 2.11468 0.00115 0.00000 -0.00743 -0.00790 2.10679 A3 2.11911 -0.00113 0.00000 0.00745 0.00737 2.12648 A4 2.05666 0.00826 0.00000 0.01521 0.01524 2.07190 A5 2.16957 -0.01744 0.00000 -0.02878 -0.02996 2.13961 A6 2.05696 0.00918 0.00000 0.01356 0.01361 2.07056 A7 2.11891 0.00009 0.00000 0.00747 0.00616 2.12506 A8 2.11462 -0.00110 0.00000 -0.01214 -0.01424 2.10039 A9 2.04965 0.00101 0.00000 0.00467 0.00336 2.05301 A10 2.11891 -0.00168 0.00000 0.00561 0.00401 2.12292 A11 2.04965 -0.00100 0.00000 0.00217 0.00056 2.05021 A12 2.11462 0.00268 0.00000 -0.00778 -0.00938 2.10524 A13 2.16957 -0.01672 0.00000 -0.02814 -0.02865 2.14092 A14 2.05696 0.00857 0.00000 0.01317 0.01279 2.06975 A15 2.05666 0.00815 0.00000 0.01497 0.01456 2.07122 A16 2.11468 0.00041 0.00000 -0.00747 -0.00785 2.10684 A17 2.11911 -0.00056 0.00000 0.00844 0.00837 2.12748 A18 2.04939 0.00015 0.00000 -0.00097 -0.00098 2.04840 D1 3.14159 -0.01583 0.00000 -0.01393 -0.01383 3.12776 D2 0.00000 -0.02783 0.00000 -0.06544 -0.06514 -0.06514 D3 0.00000 0.01742 0.00000 0.02380 0.02394 0.02394 D4 3.14159 0.00542 0.00000 -0.02770 -0.02737 3.11422 D5 3.14159 0.00373 0.00000 -0.00659 -0.00665 3.13494 D6 0.00000 0.02103 0.00000 0.10035 0.10016 0.10016 D7 0.00000 -0.00828 0.00000 -0.05810 -0.05792 -0.05792 D8 3.14159 0.00902 0.00000 0.04884 0.04889 -3.09270 D9 3.14159 0.00447 0.00000 -0.00019 -0.00040 3.14119 D10 0.00000 -0.00823 0.00000 -0.05619 -0.05583 -0.05583 D11 0.00000 0.02310 0.00000 0.10796 0.10752 0.10752 D12 3.14159 0.01039 0.00000 0.05195 0.05209 -3.08950 D13 0.00000 -0.02737 0.00000 -0.06527 -0.06457 -0.06457 D14 -3.14159 0.00506 0.00000 -0.03198 -0.03115 3.11044 D15 3.14159 -0.01466 0.00000 -0.00927 -0.00910 3.13250 D16 0.00000 0.01776 0.00000 0.02402 0.02432 0.02432 Item Value Threshold Converged? Maximum Force 0.042571 0.000450 NO RMS Force 0.013791 0.000300 NO Maximum Displacement 0.102955 0.001800 NO RMS Displacement 0.037141 0.001200 NO Predicted change in Energy=-1.450696D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014035 0.010289 -0.019367 2 1 0 -0.024980 0.027721 1.051974 3 1 0 0.941564 0.016705 -0.502982 4 6 0 -1.194454 0.023699 -0.737410 5 1 0 -1.145762 0.018473 -1.811475 6 6 0 -2.438103 -0.016247 -0.129188 7 1 0 -3.345794 0.000842 -0.699265 8 1 0 -2.520606 0.032980 0.938337 9 1 0 -3.237369 -2.169641 1.004585 10 6 0 -2.378495 -2.116235 0.365200 11 6 0 -1.095366 -2.027875 0.878371 12 1 0 -2.538426 -2.232639 -0.688605 13 6 0 0.026166 -1.958428 0.074443 14 1 0 -0.971033 -1.960574 1.944254 15 1 0 -0.059124 -2.030307 -0.991561 16 1 0 1.010744 -1.862150 0.484020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071539 0.000000 3 H 1.071025 1.830906 0.000000 4 C 1.381722 2.137658 2.148855 0.000000 5 H 2.119558 3.074993 2.463552 1.075181 0.000000 6 C 2.426700 2.687051 3.400435 1.384989 2.121660 7 H 3.400437 3.754380 4.291878 2.151800 2.465251 8 H 2.683395 2.498217 3.750238 2.137029 3.074389 9 H 4.023736 3.892311 4.951398 3.466812 4.134350 10 C 3.203228 3.256876 4.040540 2.682726 3.288544 11 C 2.475747 2.324078 3.199613 2.613335 3.380141 12 H 3.442551 3.802138 4.147811 2.626729 2.875388 13 C 1.971360 2.214265 2.252226 2.465329 2.972918 14 H 2.942100 2.375815 3.681932 3.343438 4.248842 15 H 2.260802 2.900461 2.330310 2.360615 2.459785 16 H 2.193079 2.228655 2.123453 3.148208 3.668318 6 7 8 9 10 6 C 0.000000 7 H 1.072000 0.000000 8 H 1.071839 1.834042 0.000000 9 H 2.561517 2.761495 2.317256 0.000000 10 C 2.158222 2.559447 2.228858 1.072068 0.000000 11 C 2.620070 3.416000 2.506397 2.150396 1.384764 12 H 2.288101 2.374951 2.789316 1.832862 1.072209 13 C 3.144225 3.975862 3.346351 3.400064 2.427311 14 H 3.198728 4.058921 2.717959 2.462309 2.120988 15 H 3.234140 3.874687 3.747072 3.755696 2.688431 16 H 3.959536 4.883679 4.033404 4.290921 3.400826 11 12 13 14 15 11 C 0.000000 12 H 2.140039 0.000000 13 C 1.381650 2.689715 0.000000 14 H 1.075218 3.076148 2.119105 0.000000 15 H 2.137860 2.505925 1.071823 3.074971 0.000000 16 H 2.149110 3.756184 1.070708 2.463617 1.830364 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393140 0.592310 -0.367917 2 1 0 -1.242571 0.181726 -1.346152 3 1 0 -2.375195 0.516951 0.052777 4 6 0 -0.362908 1.230580 0.295700 5 1 0 -0.553097 1.642031 1.270662 6 6 0 0.920347 1.309637 -0.219277 7 1 0 1.708409 1.813516 0.304409 8 1 0 1.130852 0.948807 -1.206358 9 1 0 2.386042 -0.788424 -0.325335 10 6 0 1.463666 -0.732745 0.218221 11 6 0 0.281566 -1.229950 -0.304272 12 1 0 1.504267 -0.366209 1.225016 13 6 0 -0.918632 -1.169902 0.377545 14 1 0 0.289168 -1.633821 -1.300728 15 1 0 -0.962478 -0.781184 1.375433 16 1 0 -1.830793 -1.532969 -0.049727 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5488887 4.3454346 2.6085581 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.4703614713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.570007447 A.U. after 12 cycles Convg = 0.8628D-08 -V/T = 2.0005 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002503019 -0.040525122 -0.000313396 2 1 0.003190956 0.027281676 -0.002249920 3 1 0.000396674 0.019187108 -0.000991001 4 6 -0.038475210 0.067118377 -0.006083282 5 1 0.000500706 -0.000813142 -0.000070316 6 6 0.026370574 -0.006814988 -0.006391567 7 1 0.000141499 0.002498920 0.000043684 8 1 -0.003521173 0.022088755 -0.004647539 9 1 0.000294829 -0.002066554 -0.000011538 10 6 0.029387047 0.010401532 0.003045647 11 6 -0.030212247 -0.074435239 0.009368339 12 1 -0.000596920 -0.017961190 0.004608650 13 6 0.002617194 0.039397691 -0.001036336 14 1 0.000236475 0.000818778 0.000135629 15 1 0.004569071 -0.023187679 0.002706069 16 1 0.002597507 -0.022988923 0.001886877 ------------------------------------------------------------------- Cartesian Forces: Max 0.074435239 RMS 0.020740348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028494641 RMS 0.010363909 Search for a saddle point. Step number 2 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.06020 0.01544 0.01638 0.01830 0.02033 Eigenvalues --- 0.02247 0.02276 0.02488 0.02724 0.03074 Eigenvalues --- 0.03299 0.04310 0.05419 0.06045 0.06887 Eigenvalues --- 0.09458 0.10432 0.11627 0.12110 0.12208 Eigenvalues --- 0.12626 0.12660 0.13719 0.14728 0.15668 Eigenvalues --- 0.16762 0.22034 0.22540 0.32588 0.36489 Eigenvalues --- 0.38011 0.38908 0.39171 0.39299 0.39998 Eigenvalues --- 0.40332 0.40537 0.40587 0.41229 0.47354 Eigenvalues --- 0.50162 0.549831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01099 0.00851 0.14577 -0.13338 -0.38422 R6 R7 R8 R9 R10 1 -0.09114 -0.11795 -0.03815 -0.08343 -0.13830 R11 R12 R13 R14 R15 1 0.00121 -0.12932 -0.13862 -0.03786 0.00266 R16 R17 R18 R19 R20 1 -0.00632 0.53773 0.01429 -0.01089 0.02788 R21 R22 R23 R24 R25 1 0.00298 -0.12844 -0.00609 0.14938 0.00179 R26 R27 A1 A2 A3 1 0.01109 0.00659 0.03954 -0.02534 -0.02482 A4 A5 A6 A7 A8 1 -0.03758 0.03095 0.00837 0.00045 0.02807 A9 A10 A11 A12 A13 1 -0.00756 -0.00562 -0.01084 0.03746 0.04487 A14 A15 A16 A17 A18 1 0.00174 -0.04368 -0.02603 -0.02708 0.04344 D1 D2 D3 D4 D5 1 -0.14805 -0.10750 0.19287 0.23343 0.09489 D6 D7 D8 D9 D10 1 -0.14087 0.13413 -0.10163 0.07798 0.13926 D11 D12 D13 D14 D15 1 -0.15619 -0.09491 -0.08651 0.26466 -0.14921 D16 1 0.20196 RFO step: Lambda0=7.919963824D-03 Lambda=-4.55163745D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.03330235 RMS(Int)= 0.00107833 Iteration 2 RMS(Cart)= 0.00110049 RMS(Int)= 0.00057299 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00057299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02491 -0.00305 0.00000 -0.00286 -0.00280 2.02212 R2 2.02394 -0.00329 0.00000 -0.00110 -0.00099 2.02295 R3 2.61108 0.00188 0.00000 -0.00750 -0.00795 2.60312 R4 4.67848 0.01668 0.00000 0.06206 0.06237 4.74085 R5 3.72533 -0.00525 0.00000 0.02795 0.02797 3.75330 R6 4.27230 -0.00120 0.00000 0.02290 0.02295 4.29524 R7 4.14432 0.01232 0.00000 0.07309 0.07252 4.21684 R8 4.39187 0.00685 0.00000 0.07610 0.07655 4.46842 R9 4.18435 0.00138 0.00000 0.03294 0.03273 4.21708 R10 4.25609 0.00869 0.00000 0.06003 0.05982 4.31591 R11 2.03180 0.00010 0.00000 -0.00073 -0.00073 2.03107 R12 2.61725 -0.02705 0.00000 -0.00177 -0.00200 2.61525 R13 4.65880 0.01870 0.00000 0.06959 0.06965 4.72845 R14 4.46092 0.00644 0.00000 0.07572 0.07617 4.53709 R15 2.02579 -0.00010 0.00000 -0.00006 -0.00006 2.02572 R16 2.02548 -0.00470 0.00000 -0.00250 -0.00239 2.02309 R17 4.07845 0.02726 0.00000 -0.07454 -0.07483 4.00362 R18 4.32388 0.00233 0.00000 0.03569 0.03571 4.35959 R19 4.21193 0.00200 0.00000 0.03723 0.03674 4.24867 R20 4.73640 0.00708 0.00000 0.04274 0.04329 4.77969 R21 2.02591 -0.00014 0.00000 0.00005 0.00005 2.02596 R22 2.61683 -0.02849 0.00000 -0.00223 -0.00221 2.61462 R23 2.02618 -0.00331 0.00000 -0.00195 -0.00195 2.02423 R24 2.61094 0.00135 0.00000 -0.00762 -0.00777 2.60317 R25 2.03187 0.00021 0.00000 -0.00063 -0.00063 2.03124 R26 2.02545 -0.00173 0.00000 -0.00255 -0.00263 2.02283 R27 2.02335 -0.00439 0.00000 -0.00156 -0.00130 2.02205 A1 2.04933 0.00031 0.00000 0.00192 0.00156 2.05089 A2 2.10679 -0.00048 0.00000 -0.00855 -0.00929 2.09749 A3 2.12648 -0.00068 0.00000 0.00477 0.00438 2.13086 A4 2.07190 0.00575 0.00000 0.01024 0.01016 2.08207 A5 2.13961 -0.01301 0.00000 -0.02225 -0.02328 2.11633 A6 2.07056 0.00683 0.00000 0.00974 0.00968 2.08025 A7 2.12506 0.00010 0.00000 0.00266 0.00137 2.12644 A8 2.10039 -0.00182 0.00000 -0.01205 -0.01391 2.08648 A9 2.05301 0.00040 0.00000 0.00026 -0.00105 2.05196 A10 2.12292 -0.00153 0.00000 0.00113 -0.00036 2.12256 A11 2.05021 -0.00139 0.00000 -0.00179 -0.00331 2.04690 A12 2.10524 0.00151 0.00000 -0.00865 -0.01015 2.09509 A13 2.14092 -0.01170 0.00000 -0.02094 -0.02142 2.11950 A14 2.06975 0.00598 0.00000 0.00909 0.00872 2.07847 A15 2.07122 0.00524 0.00000 0.00930 0.00888 2.08010 A16 2.10684 -0.00086 0.00000 -0.00821 -0.00884 2.09800 A17 2.12748 -0.00033 0.00000 0.00511 0.00472 2.13221 A18 2.04840 0.00045 0.00000 0.00153 0.00122 2.04963 D1 3.12776 -0.01251 0.00000 -0.02265 -0.02254 3.10522 D2 -0.06514 -0.02237 0.00000 -0.07467 -0.07438 -0.13952 D3 0.02394 0.01489 0.00000 0.03733 0.03739 0.06133 D4 3.11422 0.00503 0.00000 -0.01469 -0.01445 3.09977 D5 3.13494 0.00278 0.00000 -0.00449 -0.00448 3.13047 D6 0.10016 0.01766 0.00000 0.09839 0.09816 0.19832 D7 -0.05792 -0.00711 0.00000 -0.05646 -0.05625 -0.11417 D8 -3.09270 0.00777 0.00000 0.04642 0.04639 -3.04632 D9 3.14119 0.00326 0.00000 0.00076 0.00067 -3.14132 D10 -0.05583 -0.00672 0.00000 -0.05367 -0.05331 -0.10915 D11 0.10752 0.01901 0.00000 0.10497 0.10461 0.21213 D12 -3.08950 0.00902 0.00000 0.05054 0.05062 -3.03888 D13 -0.06457 -0.02140 0.00000 -0.07244 -0.07182 -0.13639 D14 3.11044 0.00543 0.00000 -0.01570 -0.01507 3.09537 D15 3.13250 -0.01143 0.00000 -0.01796 -0.01777 3.11472 D16 0.02432 0.01540 0.00000 0.03878 0.03897 0.06329 Item Value Threshold Converged? Maximum Force 0.028495 0.000450 NO RMS Force 0.010364 0.000300 NO Maximum Displacement 0.080217 0.001800 NO RMS Displacement 0.033230 0.001200 NO Predicted change in Energy=-1.300518D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023441 0.015332 -0.037580 2 1 0 -0.040769 0.057862 1.031493 3 1 0 0.933038 0.037179 -0.517828 4 6 0 -1.201394 0.046747 -0.751009 5 1 0 -1.166045 0.037265 -1.825181 6 6 0 -2.428202 -0.031669 -0.115360 7 1 0 -3.350638 0.002003 -0.660422 8 1 0 -2.478156 0.065516 0.949623 9 1 0 -3.242282 -2.165474 0.966625 10 6 0 -2.369117 -2.098107 0.348217 11 6 0 -1.097408 -2.052862 0.891397 12 1 0 -2.497906 -2.261600 -0.702545 13 6 0 0.022067 -1.965985 0.093379 14 1 0 -0.987073 -1.983758 1.958367 15 1 0 -0.065832 -2.057341 -0.969520 16 1 0 1.008086 -1.888495 0.501677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070059 0.000000 3 H 1.070499 1.830061 0.000000 4 C 1.377512 2.127084 2.147153 0.000000 5 H 2.121684 3.070383 2.472918 1.074795 0.000000 6 C 2.406478 2.650118 3.385950 1.383928 2.126330 7 H 3.385018 3.717651 4.286193 2.151617 2.475954 8 H 2.646265 2.438774 3.713552 2.126646 3.069523 9 H 4.015630 3.898348 4.948594 3.465460 4.117887 10 C 3.180827 3.245962 4.026625 2.678110 3.275798 11 C 2.508751 2.364587 3.236804 2.667709 3.428284 12 H 3.427765 3.797935 4.133991 2.647973 2.884258 13 C 1.986162 2.231583 2.283880 2.502187 3.017531 14 H 2.984753 2.433680 3.728613 3.392581 4.293227 15 H 2.272945 2.911831 2.364060 2.400924 2.515949 16 H 2.231457 2.273567 2.180194 3.193147 3.721514 6 7 8 9 10 6 C 0.000000 7 H 1.071967 0.000000 8 H 1.070574 1.832349 0.000000 9 H 2.527160 2.712375 2.358282 0.000000 10 C 2.118622 2.528081 2.248298 1.072093 0.000000 11 C 2.621029 3.421645 2.529304 2.149145 1.383595 12 H 2.306997 2.419260 2.854035 1.830154 1.071175 13 C 3.128733 3.976975 3.333357 3.385016 2.408353 14 H 3.191841 4.048177 2.727713 2.470333 2.125019 15 H 3.227031 3.889266 3.742852 3.721584 2.653906 16 H 3.954316 4.891107 4.021530 4.284685 3.387180 11 12 13 14 15 11 C 0.000000 12 H 2.132045 0.000000 13 C 1.377536 2.659164 0.000000 14 H 1.074884 3.072502 2.120580 0.000000 15 H 2.127717 2.455195 1.070433 3.070280 0.000000 16 H 2.147558 3.725767 1.070021 2.472181 1.829270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445661 0.452676 -0.354148 2 1 0 -1.254544 0.085015 -1.340721 3 1 0 -2.419432 0.282781 0.056795 4 6 0 -0.498434 1.211216 0.297710 5 1 0 -0.718513 1.601492 1.274661 6 6 0 0.771524 1.379382 -0.225917 7 1 0 1.512554 1.975758 0.268374 8 1 0 0.973008 1.071763 -1.231354 9 1 0 2.453461 -0.505614 -0.292400 10 6 0 1.516091 -0.551963 0.225840 11 6 0 0.425689 -1.217509 -0.305581 12 1 0 1.504745 -0.235739 1.249212 13 6 0 -0.777196 -1.274529 0.363316 14 1 0 0.489643 -1.611812 -1.303484 15 1 0 -0.853372 -0.909158 1.366574 16 1 0 -1.639629 -1.750113 -0.054983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901000 4.3040957 2.6049289 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.4261498069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.582921359 A.U. after 13 cycles Convg = 0.8097D-08 -V/T = 2.0005 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002207199 -0.032182743 -0.001150044 2 1 0.003847507 0.024114007 -0.001445698 3 1 0.000832572 0.016093868 -0.000903377 4 6 -0.028129017 0.054556915 -0.004161280 5 1 0.000447981 -0.000990094 -0.000045964 6 6 0.017841235 -0.008461480 -0.003424789 7 1 -0.000157066 0.002437758 0.000171476 8 1 -0.004516905 0.019419227 -0.003319248 9 1 -0.000016269 -0.002096225 -0.000038455 10 6 0.020154662 0.010925062 0.000943421 11 6 -0.021019129 -0.060951303 0.006317269 12 1 -0.001552462 -0.015353285 0.003495345 13 6 0.002247018 0.031482137 0.000068844 14 1 0.000179059 0.000935955 0.000093684 15 1 0.004923388 -0.020665735 0.001678419 16 1 0.002710226 -0.019264064 0.001720397 ------------------------------------------------------------------- Cartesian Forces: Max 0.060951303 RMS 0.016654449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017827653 RMS 0.007662047 Search for a saddle point. Step number 3 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.06087 0.01627 0.01720 0.01808 0.01992 Eigenvalues --- 0.02257 0.02272 0.02500 0.02743 0.03055 Eigenvalues --- 0.03244 0.04311 0.05407 0.06039 0.06871 Eigenvalues --- 0.09486 0.10448 0.11592 0.12098 0.12202 Eigenvalues --- 0.12576 0.12583 0.13735 0.14658 0.15626 Eigenvalues --- 0.16709 0.22003 0.22521 0.32578 0.36485 Eigenvalues --- 0.37967 0.38910 0.39166 0.39298 0.39979 Eigenvalues --- 0.40322 0.40510 0.40559 0.41230 0.47351 Eigenvalues --- 0.50298 0.550011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01109 0.00913 0.14290 -0.13692 -0.38565 R6 R7 R8 R9 R10 1 -0.09151 -0.12506 -0.04265 -0.08419 -0.14536 R11 R12 R13 R14 R15 1 0.00100 -0.13135 -0.14154 -0.04203 0.00202 R16 R17 R18 R19 R20 1 -0.00611 0.53694 0.01586 -0.00621 0.01919 R21 R22 R23 R24 R25 1 0.00226 -0.12963 -0.00596 0.14716 0.00149 R26 R27 A1 A2 A3 1 0.01080 0.00722 0.03644 -0.03523 -0.02872 A4 A5 A6 A7 A8 1 -0.03421 0.02613 0.01150 0.00913 0.03178 A9 A10 A11 A12 A13 1 0.00062 0.00350 -0.00203 0.04020 0.03976 A14 A15 A16 A17 A18 1 0.00557 -0.03971 -0.03526 -0.03058 0.03975 D1 D2 D3 D4 D5 1 -0.14513 -0.10590 0.19294 0.23217 0.09732 D6 D7 D8 D9 D10 1 -0.13745 0.13385 -0.10092 0.08084 0.13825 D11 D12 D13 D14 D15 1 -0.15295 -0.09554 -0.08647 0.26165 -0.14672 D16 1 0.20140 RFO step: Lambda0=3.648714106D-03 Lambda=-3.48573589D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.02857489 RMS(Int)= 0.00080300 Iteration 2 RMS(Cart)= 0.00068949 RMS(Int)= 0.00052250 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00052250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02212 -0.00192 0.00000 -0.00140 -0.00135 2.02077 R2 2.02295 -0.00217 0.00000 -0.00013 -0.00008 2.02286 R3 2.60312 0.00223 0.00000 -0.00172 -0.00194 2.60118 R4 4.74085 0.01266 0.00000 0.05267 0.05267 4.79352 R5 3.75330 -0.00448 0.00000 0.01105 0.01113 3.76443 R6 4.29524 -0.00038 0.00000 0.02183 0.02182 4.31706 R7 4.21684 0.00997 0.00000 0.07423 0.07397 4.29081 R8 4.46842 0.00820 0.00000 0.09147 0.09182 4.56024 R9 4.21708 0.00144 0.00000 0.03272 0.03254 4.24962 R10 4.31591 0.00738 0.00000 0.05861 0.05853 4.37443 R11 2.03107 0.00007 0.00000 -0.00035 -0.00035 2.03072 R12 2.61525 -0.01680 0.00000 0.00177 0.00169 2.61693 R13 4.72845 0.01398 0.00000 0.06013 0.06007 4.78852 R14 4.53709 0.00786 0.00000 0.09007 0.09038 4.62747 R15 2.02572 0.00012 0.00000 0.00072 0.00072 2.02644 R16 2.02309 -0.00289 0.00000 -0.00110 -0.00103 2.02206 R17 4.00362 0.01737 0.00000 -0.06437 -0.06442 3.93919 R18 4.35959 0.00283 0.00000 0.03547 0.03543 4.39502 R19 4.24867 0.00178 0.00000 0.03576 0.03548 4.28415 R20 4.77969 0.00743 0.00000 0.05802 0.05828 4.83797 R21 2.02596 0.00012 0.00000 0.00081 0.00081 2.02677 R22 2.61462 -0.01783 0.00000 0.00083 0.00086 2.61547 R23 2.02423 -0.00203 0.00000 -0.00062 -0.00060 2.02363 R24 2.60317 0.00189 0.00000 -0.00222 -0.00228 2.60088 R25 2.03124 0.00017 0.00000 -0.00022 -0.00022 2.03102 R26 2.02283 -0.00112 0.00000 -0.00111 -0.00114 2.02168 R27 2.02205 -0.00279 0.00000 -0.00056 -0.00044 2.02161 A1 2.05089 0.00006 0.00000 0.00060 -0.00016 2.05074 A2 2.09749 -0.00113 0.00000 -0.00698 -0.00802 2.08947 A3 2.13086 -0.00070 0.00000 0.00004 -0.00073 2.13013 A4 2.08207 0.00358 0.00000 0.00391 0.00373 2.08580 A5 2.11633 -0.00892 0.00000 -0.01267 -0.01338 2.10295 A6 2.08025 0.00462 0.00000 0.00441 0.00424 2.08449 A7 2.12644 -0.00015 0.00000 -0.00360 -0.00478 2.12166 A8 2.08648 -0.00186 0.00000 -0.00815 -0.00959 2.07688 A9 2.05196 -0.00019 0.00000 -0.00497 -0.00620 2.04576 A10 2.12256 -0.00157 0.00000 -0.00443 -0.00573 2.11683 A11 2.04690 -0.00169 0.00000 -0.00626 -0.00762 2.03928 A12 2.09509 0.00097 0.00000 -0.00647 -0.00778 2.08731 A13 2.11950 -0.00738 0.00000 -0.01173 -0.01216 2.10734 A14 2.07847 0.00374 0.00000 0.00413 0.00383 2.08230 A15 2.08010 0.00291 0.00000 0.00293 0.00259 2.08269 A16 2.09800 -0.00129 0.00000 -0.00646 -0.00740 2.09059 A17 2.13221 -0.00056 0.00000 -0.00037 -0.00115 2.13105 A18 2.04963 0.00024 0.00000 0.00111 0.00038 2.05001 D1 3.10522 -0.00969 0.00000 -0.03108 -0.03094 3.07428 D2 -0.13952 -0.01752 0.00000 -0.08004 -0.07979 -0.21931 D3 0.06133 0.01220 0.00000 0.04733 0.04729 0.10861 D4 3.09977 0.00437 0.00000 -0.00163 -0.00156 3.09821 D5 3.13047 0.00185 0.00000 -0.00376 -0.00365 3.12681 D6 0.19832 0.01428 0.00000 0.09132 0.09112 0.28945 D7 -0.11417 -0.00603 0.00000 -0.05270 -0.05249 -0.16667 D8 -3.04632 0.00640 0.00000 0.04238 0.04228 -3.00403 D9 -3.14132 0.00213 0.00000 0.00015 0.00022 -3.14111 D10 -0.10915 -0.00544 0.00000 -0.04950 -0.04923 -0.15837 D11 0.21213 0.01518 0.00000 0.09724 0.09700 0.30912 D12 -3.03888 0.00760 0.00000 0.04759 0.04755 -2.99133 D13 -0.13639 -0.01626 0.00000 -0.07670 -0.07628 -0.21266 D14 3.09537 0.00529 0.00000 0.00006 0.00033 3.09570 D15 3.11472 -0.00873 0.00000 -0.02707 -0.02690 3.08782 D16 0.06329 0.01282 0.00000 0.04969 0.04971 0.11301 Item Value Threshold Converged? Maximum Force 0.017828 0.000450 NO RMS Force 0.007662 0.000300 NO Maximum Displacement 0.060496 0.001800 NO RMS Displacement 0.028585 0.001200 NO Predicted change in Energy=-1.125144D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027379 0.015984 -0.053965 2 1 0 -0.042405 0.089875 1.012719 3 1 0 0.925692 0.061624 -0.539190 4 6 0 -1.208836 0.068530 -0.758315 5 1 0 -1.185553 0.056695 -1.832606 6 6 0 -2.423361 -0.044686 -0.102695 7 1 0 -3.354217 0.007280 -0.632538 8 1 0 -2.455417 0.095077 0.957683 9 1 0 -3.244451 -2.165142 0.939088 10 6 0 -2.363489 -2.082296 0.333001 11 6 0 -1.100150 -2.076112 0.898267 12 1 0 -2.474312 -2.288638 -0.711929 13 6 0 0.022853 -1.968686 0.109851 14 1 0 -1.002038 -2.007662 1.966355 15 1 0 -0.059170 -2.085008 -0.950466 16 1 0 1.007161 -1.920224 0.526073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069346 0.000000 3 H 1.070454 1.829326 0.000000 4 C 1.376485 2.120749 2.145757 0.000000 5 H 2.122872 3.066555 2.475945 1.074608 0.000000 6 C 2.397245 2.632718 3.379051 1.384820 2.129563 7 H 3.376784 3.698890 4.281272 2.149937 2.479053 8 H 2.631550 2.413645 3.697790 2.121160 3.065899 9 H 4.011610 3.917093 4.953169 3.466150 4.105838 10 C 3.163847 3.250810 4.021918 2.673995 3.263843 11 C 2.536621 2.413176 3.277230 2.712114 3.466096 12 H 3.425154 3.813909 4.136859 2.675785 2.901276 13 C 1.992053 2.248800 2.314851 2.533973 3.055414 14 H 3.021058 2.495992 3.778339 3.431787 4.327511 15 H 2.284490 2.929931 2.397318 2.448752 2.575617 16 H 2.270598 2.319247 2.251476 3.242751 3.778832 6 7 8 9 10 6 C 0.000000 7 H 1.072347 0.000000 8 H 1.070029 1.828757 0.000000 9 H 2.501167 2.683556 2.394057 0.000000 10 C 2.084531 2.506020 2.267075 1.072520 0.000000 11 C 2.622880 3.429971 2.560145 2.146536 1.384047 12 H 2.325744 2.460035 2.910336 1.825985 1.070858 13 C 3.119442 3.982485 3.334631 3.376611 2.399444 14 H 3.186597 4.043140 2.747952 2.471536 2.127666 15 H 3.235898 3.916131 3.759762 3.704437 2.637647 16 H 3.959983 4.907062 4.029537 4.278640 3.380062 11 12 13 14 15 11 C 0.000000 12 H 2.127491 0.000000 13 C 1.376327 2.648306 0.000000 14 H 1.074767 3.069160 2.120974 0.000000 15 H 2.121682 2.435421 1.069828 3.066404 0.000000 16 H 2.145597 3.713358 1.069790 2.473648 1.828766 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501399 0.218635 -0.339333 2 1 0 -1.270469 -0.088136 -1.337362 3 1 0 -2.443907 -0.086721 0.066017 4 6 0 -0.695833 1.136205 0.296149 5 1 0 -0.965282 1.488987 1.274783 6 6 0 0.540477 1.469950 -0.230995 7 1 0 1.176081 2.192278 0.242478 8 1 0 0.752735 1.225196 -1.250800 9 1 0 2.497957 -0.086554 -0.268445 10 6 0 1.569809 -0.282597 0.231962 11 6 0 0.633846 -1.150266 -0.303493 12 1 0 1.513846 -0.018090 1.268129 13 6 0 -0.553937 -1.393262 0.347966 14 1 0 0.772126 -1.522205 -1.302325 15 1 0 -0.681025 -1.069488 1.359673 16 1 0 -1.309840 -2.027259 -0.065687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6138518 4.2671148 2.5943801 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.1773369703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.594111632 A.U. after 14 cycles Convg = 0.2628D-08 -V/T = 2.0006 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000963483 -0.024572850 -0.001518123 2 1 0.004220808 0.020629851 -0.001003352 3 1 0.001038052 0.012923989 -0.000663806 4 6 -0.020132168 0.043318037 -0.002679630 5 1 0.000319461 -0.000992605 -0.000064700 6 6 0.012311784 -0.008732807 -0.001718332 7 1 -0.000305991 0.002034099 0.000264124 8 1 -0.004736798 0.016396583 -0.002248981 9 1 -0.000190008 -0.001867137 -0.000089055 10 6 0.013710354 0.010333823 -0.000228346 11 6 -0.014084079 -0.048969509 0.004254728 12 1 -0.001928623 -0.012333127 0.002526935 13 6 0.001087794 0.024185041 0.000640719 14 1 0.000059697 0.000915489 0.000090400 15 1 0.005037948 -0.017811462 0.001109865 16 1 0.002628288 -0.015457415 0.001327555 ------------------------------------------------------------------- Cartesian Forces: Max 0.048969509 RMS 0.013146086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013499995 RMS 0.005688332 Search for a saddle point. Step number 4 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.06072 0.01629 0.01756 0.01861 0.01987 Eigenvalues --- 0.02267 0.02277 0.02516 0.02767 0.03039 Eigenvalues --- 0.03240 0.04308 0.05381 0.06016 0.06855 Eigenvalues --- 0.09488 0.10418 0.11530 0.12073 0.12189 Eigenvalues --- 0.12456 0.12510 0.13681 0.14588 0.15565 Eigenvalues --- 0.16646 0.21964 0.22409 0.32566 0.36473 Eigenvalues --- 0.37891 0.38891 0.39158 0.39295 0.39946 Eigenvalues --- 0.40305 0.40468 0.40540 0.41228 0.47345 Eigenvalues --- 0.50310 0.549911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01129 0.00920 0.14194 -0.13977 -0.38786 R6 R7 R8 R9 R10 1 -0.09221 -0.12688 -0.04300 -0.08508 -0.14782 R11 R12 R13 R14 R15 1 0.00090 -0.13143 -0.14303 -0.04195 0.00169 R16 R17 R18 R19 R20 1 -0.00606 0.53441 0.01856 -0.00332 0.01697 R21 R22 R23 R24 R25 1 0.00186 -0.12983 -0.00608 0.14633 0.00136 R26 R27 A1 A2 A3 1 0.01085 0.00713 0.03101 -0.04555 -0.03579 A4 A5 A6 A7 A8 1 -0.03305 0.02540 0.01263 0.01531 0.03692 A9 A10 A11 A12 A13 1 0.00785 0.01040 0.00570 0.04444 0.03871 A14 A15 A16 A17 A18 1 0.00753 -0.03818 -0.04503 -0.03793 0.03397 D1 D2 D3 D4 D5 1 -0.14491 -0.10610 0.19357 0.23238 0.09618 D6 D7 D8 D9 D10 1 -0.13426 0.13100 -0.09943 0.08044 0.13549 D11 D12 D13 D14 D15 1 -0.14943 -0.09437 -0.08711 0.26133 -0.14628 D16 1 0.20215 RFO step: Lambda0=1.540876080D-03 Lambda=-2.60400861D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.02672088 RMS(Int)= 0.00070478 Iteration 2 RMS(Cart)= 0.00055608 RMS(Int)= 0.00049833 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00049833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02077 -0.00121 0.00000 -0.00034 -0.00029 2.02048 R2 2.02286 -0.00132 0.00000 0.00075 0.00074 2.02360 R3 2.60118 0.00190 0.00000 0.00177 0.00170 2.60288 R4 4.79352 0.00934 0.00000 0.04601 0.04584 4.83936 R5 3.76443 -0.00351 0.00000 0.00041 0.00053 3.76497 R6 4.31706 0.00023 0.00000 0.02326 0.02323 4.34029 R7 4.29081 0.00801 0.00000 0.07297 0.07290 4.36371 R8 4.56024 0.00826 0.00000 0.10335 0.10361 4.66385 R9 4.24962 0.00155 0.00000 0.03468 0.03451 4.28413 R10 4.37443 0.00605 0.00000 0.05556 0.05558 4.43001 R11 2.03072 0.00008 0.00000 -0.00005 -0.00005 2.03067 R12 2.61693 -0.01031 0.00000 0.00285 0.00283 2.61976 R13 4.78852 0.01017 0.00000 0.05222 0.05208 4.84060 R14 4.62747 0.00792 0.00000 0.09960 0.09977 4.72724 R15 2.02644 0.00023 0.00000 0.00126 0.00126 2.02770 R16 2.02206 -0.00165 0.00000 0.00007 0.00011 2.02217 R17 3.93919 0.01066 0.00000 -0.05391 -0.05385 3.88534 R18 4.39502 0.00264 0.00000 0.03139 0.03135 4.42637 R19 4.28415 0.00167 0.00000 0.03559 0.03544 4.31959 R20 4.83797 0.00694 0.00000 0.06817 0.06829 4.90626 R21 2.02677 0.00025 0.00000 0.00134 0.00134 2.02811 R22 2.61547 -0.01080 0.00000 0.00231 0.00233 2.61780 R23 2.02363 -0.00106 0.00000 0.00052 0.00053 2.02416 R24 2.60088 0.00178 0.00000 0.00134 0.00136 2.60224 R25 2.03102 0.00015 0.00000 0.00004 0.00004 2.03105 R26 2.02168 -0.00075 0.00000 -0.00021 -0.00022 2.02146 R27 2.02161 -0.00161 0.00000 0.00051 0.00055 2.02216 A1 2.05074 -0.00042 0.00000 -0.00309 -0.00416 2.04658 A2 2.08947 -0.00119 0.00000 -0.00550 -0.00674 2.08273 A3 2.13013 -0.00088 0.00000 -0.00446 -0.00548 2.12464 A4 2.08580 0.00219 0.00000 -0.00004 -0.00026 2.08553 A5 2.10295 -0.00604 0.00000 -0.00706 -0.00761 2.09534 A6 2.08449 0.00300 0.00000 0.00087 0.00065 2.08514 A7 2.12166 -0.00035 0.00000 -0.00712 -0.00805 2.11361 A8 2.07688 -0.00156 0.00000 -0.00508 -0.00615 2.07074 A9 2.04576 -0.00063 0.00000 -0.00935 -0.01035 2.03541 A10 2.11683 -0.00146 0.00000 -0.00762 -0.00864 2.10819 A11 2.03928 -0.00175 0.00000 -0.00974 -0.01084 2.02844 A12 2.08731 0.00056 0.00000 -0.00499 -0.00602 2.08129 A13 2.10734 -0.00463 0.00000 -0.00664 -0.00703 2.10032 A14 2.08230 0.00224 0.00000 0.00081 0.00054 2.08284 A15 2.08269 0.00157 0.00000 -0.00060 -0.00089 2.08180 A16 2.09059 -0.00124 0.00000 -0.00514 -0.00631 2.08428 A17 2.13105 -0.00083 0.00000 -0.00508 -0.00616 2.12489 A18 2.05001 -0.00026 0.00000 -0.00217 -0.00326 2.04675 D1 3.07428 -0.00734 0.00000 -0.03564 -0.03548 3.03881 D2 -0.21931 -0.01350 0.00000 -0.08275 -0.08253 -0.30184 D3 0.10861 0.00963 0.00000 0.05328 0.05312 0.16174 D4 3.09821 0.00348 0.00000 0.00617 0.00607 3.10427 D5 3.12681 0.00141 0.00000 0.00075 0.00090 3.12771 D6 0.28945 0.01121 0.00000 0.08450 0.08435 0.37379 D7 -0.16667 -0.00481 0.00000 -0.04640 -0.04623 -0.21289 D8 -3.00403 0.00499 0.00000 0.03735 0.03722 -2.96681 D9 -3.14111 0.00151 0.00000 0.00248 0.00262 -3.13849 D10 -0.15837 -0.00429 0.00000 -0.04419 -0.04397 -0.20235 D11 0.30912 0.01179 0.00000 0.08865 0.08846 0.39758 D12 -2.99133 0.00599 0.00000 0.04198 0.04187 -2.94946 D13 -0.21266 -0.01236 0.00000 -0.08053 -0.08023 -0.29289 D14 3.09570 0.00445 0.00000 0.00859 0.00858 3.10429 D15 3.08782 -0.00662 0.00000 -0.03397 -0.03379 3.05403 D16 0.11301 0.01019 0.00000 0.05514 0.05502 0.16802 Item Value Threshold Converged? Maximum Force 0.013500 0.000450 NO RMS Force 0.005688 0.000300 NO Maximum Displacement 0.064635 0.001800 NO RMS Displacement 0.026808 0.001200 NO Predicted change in Energy=-9.245514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028317 0.014031 -0.068480 2 1 0 -0.034293 0.124078 0.995017 3 1 0 0.918171 0.087732 -0.563896 4 6 0 -1.216424 0.089114 -0.761271 5 1 0 -1.204163 0.074370 -1.835682 6 6 0 -2.421312 -0.054902 -0.090917 7 1 0 -3.356955 0.013185 -0.611775 8 1 0 -2.445800 0.122640 0.964057 9 1 0 -3.244978 -2.166729 0.918144 10 6 0 -2.359809 -2.068669 0.319247 11 6 0 -1.103018 -2.098543 0.901130 12 1 0 -2.461690 -2.311063 -0.719121 13 6 0 0.026460 -1.968203 0.124245 14 1 0 -1.016048 -2.032408 1.970350 15 1 0 -0.043468 -2.113693 -0.933215 16 1 0 1.006574 -1.954329 0.553498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069192 0.000000 3 H 1.070845 1.827216 0.000000 4 C 1.377386 2.117357 2.143700 0.000000 5 H 2.123501 3.063319 2.474251 1.074582 0.000000 6 C 2.394093 2.628525 3.375826 1.386316 2.131283 7 H 3.372684 3.692446 4.276044 2.147089 2.477136 8 H 2.630998 2.411706 3.694883 2.118784 3.063091 9 H 4.009494 3.944895 4.960932 3.467606 4.095242 10 C 3.150210 3.266929 4.021835 2.670370 3.251438 11 C 2.560878 2.468002 3.318329 2.749960 3.495987 12 H 3.427929 3.841931 4.147502 2.704314 2.918625 13 C 1.992334 2.267063 2.344260 2.561533 3.086722 14 H 3.052925 2.562333 3.828655 3.464499 4.354283 15 H 2.296782 2.953943 2.430518 2.501549 2.636148 16 H 2.309177 2.366034 2.329463 3.293325 3.835513 6 7 8 9 10 6 C 0.000000 7 H 1.073013 0.000000 8 H 1.070088 1.823576 0.000000 9 H 2.481217 2.665561 2.425284 0.000000 10 C 2.056033 2.489019 2.285827 1.073227 0.000000 11 C 2.626504 3.439260 2.596281 2.143112 1.385281 12 H 2.342335 2.493020 2.959095 1.820716 1.071141 13 C 3.114258 3.989376 3.344993 3.372239 2.396331 14 H 3.183413 4.041246 2.775076 2.468463 2.129119 15 H 3.256106 3.950459 3.791045 3.698649 2.633652 16 H 3.971586 4.926394 4.049845 4.272443 3.376460 11 12 13 14 15 11 C 0.000000 12 H 2.125174 0.000000 13 C 1.377048 2.649474 0.000000 14 H 1.074788 3.066069 2.121096 0.000000 15 H 2.118418 2.435690 1.069710 3.063202 0.000000 16 H 2.142901 3.711559 1.070081 2.470741 1.827102 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509980 -0.173452 -0.324217 2 1 0 -1.239726 -0.391656 -1.335416 3 1 0 -2.358335 -0.687919 0.078679 4 6 0 -0.975281 0.935902 0.292730 5 1 0 -1.316410 1.211601 1.273723 6 6 0 0.150590 1.548828 -0.235104 7 1 0 0.573616 2.421251 0.224554 8 1 0 0.385959 1.388438 -1.266591 9 1 0 2.429672 0.568020 -0.250640 10 6 0 1.573747 0.142041 0.236958 11 6 0 0.927180 -0.959416 -0.299462 12 1 0 1.472293 0.350537 1.282701 13 6 0 -0.172484 -1.496262 0.332042 14 1 0 1.165345 -1.274748 -1.298967 15 1 0 -0.365881 -1.245907 1.353902 16 1 0 -0.709160 -2.325466 -0.079630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6250776 4.2343197 2.5800758 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.8101040016 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.603320086 A.U. after 14 cycles Convg = 0.4279D-08 -V/T = 2.0008 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126966 -0.017734896 -0.001485841 2 1 0.004217665 0.016927155 -0.000698715 3 1 0.001114532 0.009798379 -0.000401627 4 6 -0.014104965 0.033071918 -0.001615256 5 1 0.000172280 -0.000848275 -0.000087876 6 6 0.008442868 -0.007767248 -0.000865202 7 1 -0.000333311 0.001465507 0.000283799 8 1 -0.004375546 0.013173283 -0.001424287 9 1 -0.000249860 -0.001464229 -0.000131226 10 6 0.009111824 0.008645402 -0.000582369 11 6 -0.009206126 -0.037956306 0.002748246 12 1 -0.001879108 -0.009231945 0.001725712 13 6 0.000032651 0.017539448 0.000856441 14 1 -0.000052247 0.000779960 0.000098803 15 1 0.004827625 -0.014698855 0.000710394 16 1 0.002408685 -0.011699297 0.000869005 ------------------------------------------------------------------- Cartesian Forces: Max 0.037956306 RMS 0.010022668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010041790 RMS 0.004157044 Search for a saddle point. Step number 5 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.06023 0.01625 0.01707 0.01903 0.02014 Eigenvalues --- 0.02263 0.02298 0.02529 0.02782 0.03027 Eigenvalues --- 0.03259 0.04300 0.05356 0.05989 0.06832 Eigenvalues --- 0.09480 0.10346 0.11438 0.12028 0.12160 Eigenvalues --- 0.12315 0.12429 0.13592 0.14518 0.15489 Eigenvalues --- 0.16579 0.21916 0.22297 0.32547 0.36447 Eigenvalues --- 0.37786 0.38857 0.39149 0.39292 0.39902 Eigenvalues --- 0.40282 0.40436 0.40519 0.41226 0.47335 Eigenvalues --- 0.50294 0.549741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01142 0.00884 0.14144 -0.14205 -0.39025 R6 R7 R8 R9 R10 1 -0.09272 -0.12606 -0.04177 -0.08582 -0.14789 R11 R12 R13 R14 R15 1 0.00083 -0.13092 -0.14395 -0.04057 0.00156 R16 R17 R18 R19 R20 1 -0.00608 0.53115 0.02089 -0.00110 0.01752 R21 R22 R23 R24 R25 1 0.00169 -0.12955 -0.00621 0.14592 0.00129 R26 R27 A1 A2 A3 1 0.01081 0.00666 0.02352 -0.05610 -0.04484 A4 A5 A6 A7 A8 1 -0.03259 0.02585 0.01317 0.02013 0.04210 A9 A10 A11 A12 A13 1 0.01378 0.01582 0.01211 0.04893 0.03889 A14 A15 A16 A17 A18 1 0.00880 -0.03738 -0.05535 -0.04769 0.02617 D1 D2 D3 D4 D5 1 -0.14549 -0.10720 0.19443 0.23272 0.09455 D6 D7 D8 D9 D10 1 -0.13114 0.12762 -0.09808 0.07938 0.13228 D11 D12 D13 D14 D15 1 -0.14570 -0.09280 -0.08848 0.26151 -0.14674 D16 1 0.20325 RFO step: Lambda0=6.125718558D-04 Lambda=-1.83796981D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.02620296 RMS(Int)= 0.00066963 Iteration 2 RMS(Cart)= 0.00053807 RMS(Int)= 0.00047172 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00047172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02048 -0.00071 0.00000 0.00069 0.00075 2.02123 R2 2.02360 -0.00065 0.00000 0.00157 0.00151 2.02511 R3 2.60288 0.00153 0.00000 0.00435 0.00440 2.60729 R4 4.83936 0.00670 0.00000 0.04289 0.04260 4.88196 R5 3.76497 -0.00254 0.00000 -0.00390 -0.00376 3.76121 R6 4.34029 0.00065 0.00000 0.02743 0.02739 4.36768 R7 4.36371 0.00615 0.00000 0.07009 0.07016 4.43387 R8 4.66385 0.00753 0.00000 0.11507 0.11523 4.77907 R9 4.28413 0.00161 0.00000 0.03929 0.03913 4.32325 R10 4.43001 0.00470 0.00000 0.05197 0.05208 4.48209 R11 2.03067 0.00010 0.00000 0.00022 0.00022 2.03089 R12 2.61976 -0.00620 0.00000 0.00280 0.00281 2.62256 R13 4.84060 0.00716 0.00000 0.04724 0.04704 4.88764 R14 4.72724 0.00714 0.00000 0.10808 0.10813 4.83537 R15 2.02770 0.00025 0.00000 0.00155 0.00155 2.02925 R16 2.02217 -0.00084 0.00000 0.00103 0.00105 2.02323 R17 3.88534 0.00636 0.00000 -0.04260 -0.04248 3.84286 R18 4.42637 0.00210 0.00000 0.02604 0.02605 4.45242 R19 4.31959 0.00151 0.00000 0.03736 0.03729 4.35688 R20 4.90626 0.00598 0.00000 0.07615 0.07621 4.98247 R21 2.02811 0.00027 0.00000 0.00161 0.00161 2.02972 R22 2.61780 -0.00629 0.00000 0.00276 0.00278 2.62058 R23 2.02416 -0.00041 0.00000 0.00133 0.00133 2.02549 R24 2.60224 0.00157 0.00000 0.00408 0.00418 2.60643 R25 2.03105 0.00014 0.00000 0.00026 0.00026 2.03131 R26 2.02146 -0.00047 0.00000 0.00068 0.00069 2.02215 R27 2.02216 -0.00072 0.00000 0.00158 0.00154 2.02370 A1 2.04658 -0.00086 0.00000 -0.00820 -0.00941 2.03717 A2 2.08273 -0.00099 0.00000 -0.00409 -0.00538 2.07735 A3 2.12464 -0.00096 0.00000 -0.00828 -0.00937 2.11527 A4 2.08553 0.00129 0.00000 -0.00286 -0.00310 2.08243 A5 2.09534 -0.00397 0.00000 -0.00311 -0.00355 2.09179 A6 2.08514 0.00182 0.00000 -0.00193 -0.00218 2.08296 A7 2.11361 -0.00041 0.00000 -0.00873 -0.00939 2.10422 A8 2.07074 -0.00118 0.00000 -0.00235 -0.00307 2.06766 A9 2.03541 -0.00082 0.00000 -0.01228 -0.01302 2.02239 A10 2.10819 -0.00120 0.00000 -0.00889 -0.00961 2.09859 A11 2.02844 -0.00158 0.00000 -0.01180 -0.01259 2.01585 A12 2.08129 0.00028 0.00000 -0.00361 -0.00433 2.07696 A13 2.10032 -0.00280 0.00000 -0.00311 -0.00347 2.09685 A14 2.08284 0.00120 0.00000 -0.00188 -0.00214 2.08070 A15 2.08180 0.00080 0.00000 -0.00287 -0.00312 2.07868 A16 2.08428 -0.00100 0.00000 -0.00405 -0.00531 2.07897 A17 2.12489 -0.00092 0.00000 -0.00880 -0.00999 2.11491 A18 2.04675 -0.00077 0.00000 -0.00738 -0.00867 2.03808 D1 3.03881 -0.00533 0.00000 -0.03793 -0.03774 3.00107 D2 -0.30184 -0.01004 0.00000 -0.08341 -0.08322 -0.38506 D3 0.16174 0.00722 0.00000 0.05450 0.05424 0.21598 D4 3.10427 0.00251 0.00000 0.00902 0.00876 3.11304 D5 3.12771 0.00121 0.00000 0.00660 0.00675 3.13446 D6 0.37379 0.00843 0.00000 0.07764 0.07753 0.45132 D7 -0.21289 -0.00356 0.00000 -0.03898 -0.03885 -0.25175 D8 -2.96681 0.00366 0.00000 0.03207 0.03193 -2.93488 D9 -3.13849 0.00115 0.00000 0.00579 0.00595 -3.13254 D10 -0.20235 -0.00319 0.00000 -0.03831 -0.03816 -0.24051 D11 0.39758 0.00874 0.00000 0.07867 0.07852 0.47610 D12 -2.94946 0.00439 0.00000 0.03457 0.03441 -2.91505 D13 -0.29289 -0.00917 0.00000 -0.08302 -0.08281 -0.37570 D14 3.10429 0.00333 0.00000 0.01110 0.01087 3.11515 D15 3.05403 -0.00487 0.00000 -0.03906 -0.03887 3.01516 D16 0.16802 0.00763 0.00000 0.05506 0.05481 0.22283 Item Value Threshold Converged? Maximum Force 0.010042 0.000450 NO RMS Force 0.004157 0.000300 NO Maximum Displacement 0.069558 0.001800 NO RMS Displacement 0.026349 0.001200 NO Predicted change in Energy=-7.085251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027300 0.011170 -0.081341 2 1 0 -0.018119 0.160887 0.977676 3 1 0 0.910054 0.113400 -0.590590 4 6 0 -1.224125 0.108720 -0.760835 5 1 0 -1.222239 0.089279 -1.835357 6 6 0 -2.421117 -0.062002 -0.079619 7 1 0 -3.359349 0.017947 -0.595803 8 1 0 -2.445706 0.148957 0.969750 9 1 0 -3.244824 -2.169361 0.901493 10 6 0 -2.357404 -2.057478 0.306837 11 6 0 -1.105979 -2.120867 0.900973 12 1 0 -2.456738 -2.327539 -0.725659 13 6 0 0.031972 -1.966264 0.137082 14 1 0 -1.029587 -2.058195 1.971345 15 1 0 -0.020319 -2.143788 -0.916870 16 1 0 1.005708 -1.988252 0.582252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069588 0.000000 3 H 1.071643 1.822970 0.000000 4 C 1.379716 2.116505 2.140964 0.000000 5 H 2.123806 3.060750 2.469150 1.074700 0.000000 6 C 2.394936 2.634759 3.374694 1.387801 2.131387 7 H 3.371538 3.695956 4.270474 2.143515 2.471604 8 H 2.640543 2.427630 3.700953 2.118679 3.060892 9 H 4.009132 3.980890 4.969941 3.469324 4.084440 10 C 3.139964 3.292936 4.024223 2.667707 3.238235 11 C 2.583423 2.528977 3.358734 2.783275 3.519342 12 H 3.433202 3.878205 4.160735 2.730555 2.931967 13 C 1.990344 2.287767 2.371822 2.586425 3.112687 14 H 3.082267 2.633395 3.878343 3.492588 4.374899 15 H 2.311277 2.983427 2.463118 2.558767 2.697188 16 H 2.346306 2.413168 2.408661 3.342653 3.889051 6 7 8 9 10 6 C 0.000000 7 H 1.073833 0.000000 8 H 1.070646 1.817379 0.000000 9 H 2.466178 2.653173 2.453130 0.000000 10 C 2.033552 2.475084 2.305560 1.074079 0.000000 11 C 2.632504 3.448557 2.636608 2.139395 1.386752 12 H 2.356118 2.516520 3.001260 1.814861 1.071843 13 C 3.113008 3.996908 3.362497 3.370899 2.397135 14 H 3.182388 4.040842 2.807152 2.462562 2.129245 15 H 3.286130 3.990652 3.833864 3.701962 2.639484 16 H 3.986432 4.946349 4.077999 4.266349 3.375081 11 12 13 14 15 11 C 0.000000 12 H 2.124428 0.000000 13 C 1.379261 2.658669 0.000000 14 H 1.074923 3.063190 2.121292 0.000000 15 H 2.117483 2.450809 1.070077 3.060675 0.000000 16 H 2.139717 3.716756 1.070897 2.465136 1.823263 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379889 -0.645042 -0.309130 2 1 0 -1.097530 -0.761942 -1.334130 3 1 0 -2.044300 -1.382497 0.094770 4 6 0 -1.234758 0.590022 0.288508 5 1 0 -1.635337 0.748465 1.273096 6 6 0 -0.341136 1.511747 -0.238610 7 1 0 -0.223852 2.478698 0.213460 8 1 0 -0.099349 1.450312 -1.279787 9 1 0 2.117123 1.314269 -0.237390 10 6 0 1.432069 0.639348 0.240971 11 6 0 1.203363 -0.619333 -0.294285 12 1 0 1.296279 0.788917 1.293604 13 6 0 0.315179 -1.480376 0.315714 14 1 0 1.534628 -0.832232 -1.294483 15 1 0 0.075374 -1.335429 1.348452 16 1 0 0.107995 -2.446757 -0.096599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6266920 4.2022367 2.5625276 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.3361642591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.610383493 A.U. after 14 cycles Convg = 0.7492D-08 -V/T = 2.0009 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000781848 -0.011779747 -0.001170505 2 1 0.003775971 0.013048593 -0.000463806 3 1 0.001081570 0.006813961 -0.000219946 4 6 -0.009553744 0.023654973 -0.000855008 5 1 0.000047024 -0.000586881 -0.000098893 6 6 0.005604694 -0.005825248 -0.000530321 7 1 -0.000268144 0.000873553 0.000215822 8 1 -0.003577423 0.009844337 -0.000816185 9 1 -0.000215342 -0.000977714 -0.000133946 10 6 0.005807958 0.006121161 -0.000424464 11 6 -0.005894203 -0.027662620 0.001633527 12 1 -0.001525978 -0.006277229 0.001083626 13 6 -0.000674024 0.011672282 0.000772789 14 1 -0.000116944 0.000555840 0.000101691 15 1 0.004222617 -0.011365898 0.000411719 16 1 0.002067816 -0.008109366 0.000493900 ------------------------------------------------------------------- Cartesian Forces: Max 0.027662620 RMS 0.007180652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007048529 RMS 0.002907628 Search for a saddle point. Step number 6 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.05956 0.01597 0.01652 0.01902 0.02056 Eigenvalues --- 0.02258 0.02321 0.02538 0.02785 0.03019 Eigenvalues --- 0.03291 0.04287 0.05330 0.05961 0.06805 Eigenvalues --- 0.09469 0.10238 0.11312 0.11958 0.12080 Eigenvalues --- 0.12213 0.12352 0.13492 0.14452 0.15404 Eigenvalues --- 0.16510 0.21856 0.22190 0.32520 0.36402 Eigenvalues --- 0.37664 0.38812 0.39142 0.39290 0.39854 Eigenvalues --- 0.40255 0.40416 0.40491 0.41225 0.47319 Eigenvalues --- 0.50269 0.549561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01157 0.00822 0.14132 -0.14342 -0.39238 R6 R7 R8 R9 R10 1 -0.09242 -0.12349 -0.03850 -0.08579 -0.14626 R11 R12 R13 R14 R15 1 0.00079 -0.13026 -0.14406 -0.03752 0.00156 R16 R17 R18 R19 R20 1 -0.00613 0.52788 0.02279 0.00148 0.02022 R21 R22 R23 R24 R25 1 0.00167 -0.12905 -0.00623 0.14593 0.00126 R26 R27 A1 A2 A3 1 0.01068 0.00606 0.01431 -0.06646 -0.05491 A4 A5 A6 A7 A8 1 -0.03244 0.02666 0.01342 0.02401 0.04682 A9 A10 A11 A12 A13 1 0.01834 0.02004 0.01706 0.05310 0.03964 A14 A15 A16 A17 A18 1 0.00961 -0.03697 -0.06577 -0.05870 0.01655 D1 D2 D3 D4 D5 1 -0.14643 -0.10930 0.19552 0.23265 0.09359 D6 D7 D8 D9 D10 1 -0.12771 0.12430 -0.09700 0.07863 0.12907 D11 D12 D13 D14 D15 1 -0.14160 -0.09116 -0.09067 0.26150 -0.14765 D16 1 0.20451 RFO step: Lambda0=2.435921250D-04 Lambda=-1.16606881D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.02664336 RMS(Int)= 0.00063142 Iteration 2 RMS(Cart)= 0.00055101 RMS(Int)= 0.00041489 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00041489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02123 -0.00035 0.00000 0.00175 0.00181 2.02304 R2 2.02511 -0.00015 0.00000 0.00228 0.00217 2.02728 R3 2.60729 0.00117 0.00000 0.00602 0.00617 2.61346 R4 4.88196 0.00464 0.00000 0.04372 0.04336 4.92532 R5 3.76121 -0.00167 0.00000 -0.00161 -0.00146 3.75974 R6 4.36768 0.00086 0.00000 0.03424 0.03420 4.40188 R7 4.43387 0.00435 0.00000 0.06557 0.06576 4.49964 R8 4.77907 0.00622 0.00000 0.12781 0.12788 4.90695 R9 4.32325 0.00153 0.00000 0.04663 0.04649 4.36974 R10 4.48209 0.00334 0.00000 0.04811 0.04830 4.53040 R11 2.03089 0.00011 0.00000 0.00049 0.00049 2.03138 R12 2.62256 -0.00367 0.00000 0.00224 0.00227 2.62483 R13 4.88764 0.00482 0.00000 0.04576 0.04552 4.93315 R14 4.83537 0.00579 0.00000 0.11690 0.11684 4.95221 R15 2.02925 0.00020 0.00000 0.00163 0.00163 2.03088 R16 2.02323 -0.00035 0.00000 0.00178 0.00179 2.02502 R17 3.84286 0.00383 0.00000 -0.02958 -0.02944 3.81342 R18 4.45242 0.00145 0.00000 0.02092 0.02096 4.47338 R19 4.35688 0.00126 0.00000 0.04154 0.04151 4.39839 R20 4.98247 0.00473 0.00000 0.08265 0.08266 5.06513 R21 2.02972 0.00021 0.00000 0.00163 0.00163 2.03135 R22 2.62058 -0.00354 0.00000 0.00262 0.00264 2.62322 R23 2.02549 -0.00006 0.00000 0.00173 0.00171 2.02720 R24 2.60643 0.00131 0.00000 0.00591 0.00609 2.61252 R25 2.03131 0.00013 0.00000 0.00045 0.00045 2.03176 R26 2.02215 -0.00023 0.00000 0.00165 0.00169 2.02384 R27 2.02370 -0.00008 0.00000 0.00254 0.00243 2.02613 A1 2.03717 -0.00106 0.00000 -0.01333 -0.01450 2.02267 A2 2.07735 -0.00070 0.00000 -0.00259 -0.00374 2.07361 A3 2.11527 -0.00085 0.00000 -0.01086 -0.01183 2.10344 A4 2.08243 0.00073 0.00000 -0.00494 -0.00515 2.07728 A5 2.09179 -0.00250 0.00000 0.00022 -0.00016 2.09163 A6 2.08296 0.00099 0.00000 -0.00442 -0.00466 2.07830 A7 2.10422 -0.00036 0.00000 -0.00921 -0.00964 2.09458 A8 2.06766 -0.00081 0.00000 0.00035 -0.00010 2.06757 A9 2.02239 -0.00074 0.00000 -0.01347 -0.01395 2.00844 A10 2.09859 -0.00087 0.00000 -0.00867 -0.00911 2.08948 A11 2.01585 -0.00123 0.00000 -0.01211 -0.01261 2.00323 A12 2.07696 0.00011 0.00000 -0.00202 -0.00245 2.07451 A13 2.09685 -0.00161 0.00000 -0.00041 -0.00074 2.09610 A14 2.08070 0.00054 0.00000 -0.00415 -0.00439 2.07631 A15 2.07868 0.00038 0.00000 -0.00430 -0.00449 2.07419 A16 2.07897 -0.00069 0.00000 -0.00284 -0.00399 2.07498 A17 2.11491 -0.00081 0.00000 -0.01109 -0.01216 2.10274 A18 2.03808 -0.00106 0.00000 -0.01305 -0.01432 2.02376 D1 3.00107 -0.00365 0.00000 -0.03911 -0.03892 2.96215 D2 -0.38506 -0.00705 0.00000 -0.08196 -0.08182 -0.46689 D3 0.21598 0.00498 0.00000 0.04980 0.04949 0.26547 D4 3.11304 0.00158 0.00000 0.00695 0.00658 3.11962 D5 3.13446 0.00106 0.00000 0.01200 0.01214 -3.13659 D6 0.45132 0.00591 0.00000 0.06966 0.06960 0.52092 D7 -0.25175 -0.00237 0.00000 -0.03093 -0.03086 -0.28261 D8 -2.93488 0.00247 0.00000 0.02673 0.02660 -2.90828 D9 -3.13254 0.00091 0.00000 0.00879 0.00892 -3.12362 D10 -0.24051 -0.00217 0.00000 -0.03209 -0.03202 -0.27252 D11 0.47610 0.00599 0.00000 0.06645 0.06635 0.54245 D12 -2.91505 0.00291 0.00000 0.02557 0.02541 -2.88964 D13 -0.37570 -0.00646 0.00000 -0.08366 -0.08354 -0.45924 D14 3.11515 0.00218 0.00000 0.00775 0.00736 3.12252 D15 3.01516 -0.00341 0.00000 -0.04285 -0.04266 2.97249 D16 0.22283 0.00524 0.00000 0.04857 0.04824 0.27107 Item Value Threshold Converged? Maximum Force 0.007049 0.000450 NO RMS Force 0.002908 0.000300 NO Maximum Displacement 0.075338 0.001800 NO RMS Displacement 0.026840 0.001200 NO Predicted change in Energy=-4.907213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024973 0.009011 -0.093195 2 1 0 0.005450 0.200754 0.959600 3 1 0 0.901236 0.135958 -0.619412 4 6 0 -1.232116 0.127501 -0.757580 5 1 0 -1.240682 0.101284 -1.832184 6 6 0 -2.422374 -0.065479 -0.068109 7 1 0 -3.361833 0.021397 -0.582732 8 1 0 -2.452532 0.174430 0.975849 9 1 0 -3.244811 -2.173123 0.887065 10 6 0 -2.355907 -2.049324 0.295433 11 6 0 -1.109179 -2.143696 0.898524 12 1 0 -2.456701 -2.337119 -0.733061 13 6 0 0.038765 -1.964707 0.149222 14 1 0 -1.043423 -2.085535 1.970094 15 1 0 0.009672 -2.175780 -0.900339 16 1 0 1.004335 -2.018959 0.612158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070546 0.000000 3 H 1.072793 1.816566 0.000000 4 C 1.382983 2.117934 2.137839 0.000000 5 H 2.123804 3.058888 2.461672 1.074958 0.000000 6 C 2.398688 2.649791 3.375040 1.389001 2.129828 7 H 3.372600 3.708039 4.264766 2.139514 2.463086 8 H 2.657679 2.458177 3.714041 2.120470 3.059245 9 H 4.011231 4.025512 4.979060 3.471119 4.072318 10 C 3.133852 3.328660 4.027578 2.666516 3.224220 11 C 2.606369 2.596647 3.397458 2.813563 3.537513 12 H 3.439049 3.920215 4.171902 2.752192 2.938126 13 C 1.989571 2.312368 2.397384 2.610511 3.135486 14 H 3.111515 2.710784 3.927120 3.517576 4.390718 15 H 2.329377 3.017831 2.493580 2.620596 2.759845 16 H 2.381105 2.458782 2.484162 3.388980 3.938316 6 7 8 9 10 6 C 0.000000 7 H 1.074694 0.000000 8 H 1.071594 1.810918 0.000000 9 H 2.455794 2.643845 2.479232 0.000000 10 C 2.017975 2.463929 2.327528 1.074944 0.000000 11 C 2.641562 3.457774 2.680352 2.135866 1.388149 12 H 2.367212 2.530704 3.037807 1.809094 1.072746 13 C 3.116329 4.005550 3.386116 3.371902 2.400624 14 H 3.183772 4.041176 2.842807 2.454940 2.128008 15 H 3.325782 4.036769 3.886646 3.713015 2.653644 16 H 4.002646 4.965303 4.110128 4.260819 3.375272 11 12 13 14 15 11 C 0.000000 12 H 2.124923 0.000000 13 C 1.382486 2.672913 0.000000 14 H 1.075160 3.060669 2.121629 0.000000 15 H 2.118671 2.477298 1.070970 3.058846 0.000000 16 H 2.136470 3.726876 1.072183 2.457994 1.817029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185802 -0.963534 -0.293995 2 1 0 -0.931706 -1.019945 -1.332418 3 1 0 -1.675889 -1.825361 0.115826 4 6 0 -1.354266 0.281427 0.284220 5 1 0 -1.769337 0.344951 1.273773 6 6 0 -0.692314 1.383270 -0.242169 7 1 0 -0.817642 2.351142 0.207814 8 1 0 -0.474451 1.394979 -1.291318 9 1 0 1.729351 1.790980 -0.226878 10 6 0 1.221778 0.968982 0.244495 11 6 0 1.336665 -0.307570 -0.288585 12 1 0 1.075886 1.077420 1.301728 13 6 0 0.670094 -1.366759 0.298839 14 1 0 1.711949 -0.421943 -1.289609 15 1 0 0.434405 -1.315040 1.342272 16 1 0 0.740502 -2.352075 -0.118021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6204814 4.1665959 2.5412756 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.7418070706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615285032 A.U. after 13 cycles Convg = 0.9853D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000964666 -0.006792041 -0.000704590 2 1 0.002896431 0.009023092 -0.000279241 3 1 0.000916548 0.004103338 -0.000169711 4 6 -0.006049240 0.015078803 -0.000308990 5 1 -0.000026029 -0.000264685 -0.000087964 6 6 0.003461986 -0.003370152 -0.000472945 7 1 -0.000145384 0.000361531 0.000093211 8 1 -0.002463028 0.006515571 -0.000392664 9 1 -0.000112232 -0.000510041 -0.000095325 10 6 0.003411398 0.003281535 -0.000043247 11 6 -0.003688049 -0.018037599 0.000821418 12 1 -0.000981263 -0.003681398 0.000593261 13 6 -0.000933188 0.006718051 0.000456190 14 1 -0.000116128 0.000285252 0.000084701 15 1 0.003199376 -0.007848911 0.000211285 16 1 0.001593467 -0.004862345 0.000294610 ------------------------------------------------------------------- Cartesian Forces: Max 0.018037599 RMS 0.004594706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004489102 RMS 0.001853327 Search for a saddle point. Step number 7 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.05884 0.01509 0.01639 0.01895 0.02083 Eigenvalues --- 0.02253 0.02343 0.02541 0.02778 0.03014 Eigenvalues --- 0.03324 0.04270 0.05303 0.05935 0.06774 Eigenvalues --- 0.09455 0.10107 0.11160 0.11866 0.11956 Eigenvalues --- 0.12169 0.12289 0.13390 0.14389 0.15315 Eigenvalues --- 0.16440 0.21782 0.22085 0.32485 0.36338 Eigenvalues --- 0.37540 0.38760 0.39136 0.39287 0.39809 Eigenvalues --- 0.40224 0.40404 0.40460 0.41223 0.47294 Eigenvalues --- 0.50242 0.549341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01185 0.00754 0.14151 -0.14349 -0.39380 R6 R7 R8 R9 R10 1 -0.09078 -0.11993 -0.03229 -0.08443 -0.14350 R11 R12 R13 R14 R15 1 0.00080 -0.12965 -0.14304 -0.03198 0.00164 R16 R17 R18 R19 R20 1 -0.00618 0.52539 0.02430 0.00510 0.02516 R21 R22 R23 R24 R25 1 0.00174 -0.12848 -0.00607 0.14638 0.00127 R26 R27 A1 A2 A3 1 0.01054 0.00558 0.00399 -0.07609 -0.06500 A4 A5 A6 A7 A8 1 -0.03248 0.02758 0.01340 0.02700 0.05096 A9 A10 A11 A12 A13 1 0.02158 0.02315 0.02055 0.05664 0.04069 A14 A15 A16 A17 A18 1 0.01000 -0.03681 -0.07561 -0.06976 0.00570 D1 D2 D3 D4 D5 1 -0.14781 -0.11257 0.19655 0.23180 0.09360 D6 D7 D8 D9 D10 1 -0.12399 0.12133 -0.09626 0.07856 0.12610 D11 D12 D13 D14 D15 1 -0.13727 -0.08973 -0.09375 0.26084 -0.14893 D16 1 0.20566 RFO step: Lambda0=1.009593131D-04 Lambda=-6.07051946D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.02794567 RMS(Int)= 0.00058207 Iteration 2 RMS(Cart)= 0.00057416 RMS(Int)= 0.00032198 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00032198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02304 -0.00011 0.00000 0.00278 0.00284 2.02588 R2 2.02728 0.00018 0.00000 0.00274 0.00259 2.02987 R3 2.61346 0.00077 0.00000 0.00675 0.00698 2.62044 R4 4.92532 0.00303 0.00000 0.04846 0.04807 4.97339 R5 3.75974 -0.00093 0.00000 0.00721 0.00734 3.76709 R6 4.40188 0.00083 0.00000 0.04313 0.04309 4.44498 R7 4.49964 0.00268 0.00000 0.05968 0.05996 4.55960 R8 4.90695 0.00449 0.00000 0.14106 0.14104 5.04799 R9 4.36974 0.00126 0.00000 0.05616 0.05605 4.42579 R10 4.53040 0.00206 0.00000 0.04434 0.04458 4.57498 R11 2.03138 0.00009 0.00000 0.00072 0.00072 2.03210 R12 2.62483 -0.00220 0.00000 0.00131 0.00135 2.62618 R13 4.93315 0.00300 0.00000 0.04767 0.04739 4.98054 R14 4.95221 0.00408 0.00000 0.12569 0.12556 5.07777 R15 2.03088 0.00011 0.00000 0.00150 0.00150 2.03238 R16 2.02502 -0.00009 0.00000 0.00230 0.00230 2.02731 R17 3.81342 0.00250 0.00000 -0.01347 -0.01330 3.80012 R18 4.47338 0.00084 0.00000 0.01767 0.01775 4.49113 R19 4.39839 0.00093 0.00000 0.04817 0.04818 4.44657 R20 5.06513 0.00327 0.00000 0.08587 0.08586 5.15099 R21 2.03135 0.00010 0.00000 0.00141 0.00141 2.03276 R22 2.62322 -0.00199 0.00000 0.00197 0.00199 2.62522 R23 2.02720 0.00007 0.00000 0.00170 0.00166 2.02886 R24 2.61252 0.00096 0.00000 0.00683 0.00707 2.61959 R25 2.03176 0.00009 0.00000 0.00061 0.00061 2.03237 R26 2.02384 -0.00006 0.00000 0.00259 0.00265 2.02649 R27 2.02613 0.00031 0.00000 0.00319 0.00303 2.02917 A1 2.02267 -0.00095 0.00000 -0.01679 -0.01772 2.00495 A2 2.07361 -0.00042 0.00000 -0.00076 -0.00161 2.07200 A3 2.10344 -0.00062 0.00000 -0.01189 -0.01257 2.09087 A4 2.07728 0.00041 0.00000 -0.00633 -0.00648 2.07080 A5 2.09163 -0.00147 0.00000 0.00332 0.00303 2.09465 A6 2.07830 0.00048 0.00000 -0.00641 -0.00661 2.07169 A7 2.09458 -0.00026 0.00000 -0.00881 -0.00904 2.08554 A8 2.06757 -0.00053 0.00000 0.00271 0.00249 2.07006 A9 2.00844 -0.00047 0.00000 -0.01263 -0.01290 1.99554 A10 2.08948 -0.00052 0.00000 -0.00728 -0.00750 2.08198 A11 2.00323 -0.00076 0.00000 -0.01040 -0.01065 1.99258 A12 2.07451 -0.00001 0.00000 -0.00032 -0.00050 2.07401 A13 2.09610 -0.00086 0.00000 0.00203 0.00173 2.09784 A14 2.07631 0.00017 0.00000 -0.00587 -0.00605 2.07026 A15 2.07419 0.00018 0.00000 -0.00511 -0.00522 2.06897 A16 2.07498 -0.00039 0.00000 -0.00119 -0.00205 2.07292 A17 2.10274 -0.00058 0.00000 -0.01176 -0.01251 2.09024 A18 2.02376 -0.00100 0.00000 -0.01712 -0.01814 2.00562 D1 2.96215 -0.00227 0.00000 -0.04011 -0.03995 2.92220 D2 -0.46689 -0.00447 0.00000 -0.07789 -0.07785 -0.54473 D3 0.26547 0.00298 0.00000 0.03820 0.03789 0.30335 D4 3.11962 0.00078 0.00000 0.00041 -0.00001 3.11961 D5 -3.13659 0.00087 0.00000 0.01579 0.01590 -3.12069 D6 0.52092 0.00368 0.00000 0.05912 0.05912 0.58004 D7 -0.28261 -0.00134 0.00000 -0.02200 -0.02199 -0.30460 D8 -2.90828 0.00147 0.00000 0.02133 0.02122 -2.88706 D9 -3.12362 0.00068 0.00000 0.01031 0.01042 -3.11320 D10 -0.27252 -0.00127 0.00000 -0.02524 -0.02524 -0.29776 D11 0.54245 0.00359 0.00000 0.05099 0.05094 0.59338 D12 -2.88964 0.00164 0.00000 0.01544 0.01528 -2.87436 D13 -0.45924 -0.00413 0.00000 -0.08134 -0.08133 -0.54057 D14 3.12252 0.00115 0.00000 -0.00050 -0.00097 3.12155 D15 2.97249 -0.00218 0.00000 -0.04570 -0.04556 2.92694 D16 0.27107 0.00310 0.00000 0.03514 0.03480 0.30587 Item Value Threshold Converged? Maximum Force 0.004489 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.081417 0.001800 NO RMS Displacement 0.028199 0.001200 NO Predicted change in Energy=-2.858364D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021799 0.009130 -0.104990 2 1 0 0.035974 0.243838 0.939456 3 1 0 0.891749 0.152512 -0.651523 4 6 0 -1.240608 0.145562 -0.752110 5 1 0 -1.260437 0.111351 -1.826723 6 6 0 -2.424768 -0.064610 -0.055764 7 1 0 -3.364764 0.024490 -0.570684 8 1 0 -2.463238 0.198959 0.983452 9 1 0 -3.245788 -2.179276 0.873036 10 6 0 -2.355310 -2.045309 0.284639 11 6 0 -1.113065 -2.167267 0.894427 12 1 0 -2.458910 -2.339522 -0.742678 13 6 0 0.046188 -1.965242 0.161665 14 1 0 -1.058525 -2.115076 1.967256 15 1 0 0.046005 -2.209817 -0.882442 16 1 0 1.002225 -2.043111 0.644315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072051 0.000000 3 H 1.074163 1.808841 0.000000 4 C 1.386677 2.121489 2.134740 0.000000 5 H 2.123449 3.057773 2.452487 1.075340 0.000000 6 C 2.404604 2.672238 3.376590 1.389714 2.126717 7 H 3.375281 3.727419 4.259205 2.135325 2.452218 8 H 2.679806 2.500002 3.732457 2.123640 3.058020 9 H 4.017432 4.079933 4.988059 3.473719 4.059223 10 C 3.133337 3.374495 4.031154 2.667831 3.210573 11 C 2.631805 2.671281 3.433746 2.841924 3.552249 12 H 3.444172 3.965825 4.176776 2.767669 2.935689 13 C 1.993457 2.342028 2.420976 2.635587 3.158036 14 H 3.143446 2.796207 3.975365 3.540987 4.403637 15 H 2.352181 3.056115 2.519763 2.687038 2.826000 16 H 2.412836 2.500177 2.551893 3.430830 3.983387 6 7 8 9 10 6 C 0.000000 7 H 1.075487 0.000000 8 H 1.072809 1.805138 0.000000 9 H 2.451236 2.637246 2.506109 0.000000 10 C 2.010936 2.456551 2.353025 1.075690 0.000000 11 C 2.654166 3.467059 2.725788 2.132865 1.389204 12 H 2.376603 2.537461 3.069761 1.804269 1.073627 13 C 3.124948 4.016212 3.414135 3.374754 2.405977 14 H 3.188047 4.041982 2.880252 2.446541 2.125493 15 H 3.374912 4.089336 3.947159 3.730756 2.674968 16 H 4.018565 4.982147 4.141416 4.256345 3.376746 11 12 13 14 15 11 C 0.000000 12 H 2.126284 0.000000 13 C 1.386226 2.689504 0.000000 14 H 1.075482 3.058626 2.122028 0.000000 15 H 2.121914 2.512161 1.072370 3.057735 0.000000 16 H 2.133641 3.740463 1.073789 2.449907 1.809181 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045042 -1.124357 -0.278531 2 1 0 -0.835043 -1.168706 -1.328877 3 1 0 -1.429180 -2.034037 0.144252 4 6 0 -1.392997 0.096048 0.280408 5 1 0 -1.799498 0.110031 1.275856 6 6 0 -0.877811 1.274214 -0.246672 7 1 0 -1.137917 2.214757 0.205430 8 1 0 -0.693079 1.327118 -1.302132 9 1 0 1.457802 2.017577 -0.216978 10 6 0 1.065943 1.130412 0.248311 11 6 0 1.384683 -0.113015 -0.282897 12 1 0 0.918748 1.218349 1.308158 13 6 0 0.862903 -1.266756 0.281236 14 1 0 1.772898 -0.161002 -1.284719 15 1 0 0.660131 -1.280330 1.334173 16 1 0 1.099065 -2.223035 -0.146293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6078708 4.1226834 2.5154598 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.0033890119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618155590 A.U. after 14 cycles Convg = 0.3608D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000782146 -0.002960540 -0.000237959 2 1 0.001653949 0.004937644 -0.000150118 3 1 0.000601109 0.001859258 -0.000225221 4 6 -0.003263773 0.007497882 0.000078246 5 1 -0.000032680 0.000019012 -0.000048182 6 6 0.001851168 -0.000890741 -0.000507518 7 1 -0.000003890 0.000004506 -0.000023408 8 1 -0.001202654 0.003312777 -0.000135657 9 1 0.000017686 -0.000118759 -0.000043509 10 6 0.001769883 0.000702158 0.000305180 11 6 -0.002174146 -0.009265631 0.000260507 12 1 -0.000387105 -0.001614793 0.000260249 13 6 -0.000778097 0.002923458 0.000049518 14 1 -0.000054719 0.000042840 0.000037578 15 1 0.001811108 -0.004246608 0.000114154 16 1 0.000974308 -0.002202463 0.000266140 ------------------------------------------------------------------- Cartesian Forces: Max 0.009265631 RMS 0.002317523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002493521 RMS 0.000967513 Search for a saddle point. Step number 8 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.05818 0.01401 0.01636 0.01889 0.02102 Eigenvalues --- 0.02248 0.02359 0.02535 0.02767 0.03010 Eigenvalues --- 0.03343 0.04250 0.05278 0.05912 0.06739 Eigenvalues --- 0.09438 0.09972 0.10994 0.11767 0.11849 Eigenvalues --- 0.12140 0.12242 0.13295 0.14335 0.15231 Eigenvalues --- 0.16373 0.21699 0.21980 0.32442 0.36262 Eigenvalues --- 0.37433 0.38708 0.39133 0.39285 0.39771 Eigenvalues --- 0.40189 0.40393 0.40434 0.41216 0.47257 Eigenvalues --- 0.50210 0.549061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01238 0.00697 0.14198 -0.14151 -0.39397 R6 R7 R8 R9 R10 1 -0.08718 -0.11568 -0.02160 -0.08102 -0.13982 R11 R12 R13 R14 R15 1 0.00086 -0.12931 -0.14041 -0.02262 0.00175 R16 R17 R18 R19 R20 1 -0.00621 0.52456 0.02561 0.01049 0.03260 R21 R22 R23 R24 R25 1 0.00185 -0.12800 -0.00576 0.14725 0.00132 R26 R27 A1 A2 A3 1 0.01047 0.00539 -0.00639 -0.08438 -0.07419 A4 A5 A6 A7 A8 1 -0.03269 0.02848 0.01309 0.02905 0.05437 A9 A10 A11 A12 A13 1 0.02368 0.02511 0.02267 0.05928 0.04194 A14 A15 A16 A17 A18 1 0.00997 -0.03691 -0.08406 -0.07980 -0.00526 D1 D2 D3 D4 D5 1 -0.15015 -0.11744 0.19725 0.22996 0.09466 D6 D7 D8 D9 D10 1 -0.12006 0.11894 -0.09578 0.07915 0.12350 D11 D12 D13 D14 D15 1 -0.13303 -0.08867 -0.09814 0.25932 -0.15108 D16 1 0.20638 RFO step: Lambda0=4.366895087D-05 Lambda=-2.03346260D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.03007939 RMS(Int)= 0.00054597 Iteration 2 RMS(Cart)= 0.00061820 RMS(Int)= 0.00021473 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00021473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02588 0.00002 0.00000 0.00352 0.00358 2.02946 R2 2.02987 0.00030 0.00000 0.00285 0.00269 2.03257 R3 2.62044 0.00028 0.00000 0.00593 0.00621 2.62665 R4 4.97339 0.00169 0.00000 0.05715 0.05678 5.03017 R5 3.76709 -0.00038 0.00000 0.02344 0.02353 3.79062 R6 4.44498 0.00055 0.00000 0.05319 0.05316 4.49814 R7 4.55960 0.00128 0.00000 0.05440 0.05473 4.61433 R8 5.04799 0.00249 0.00000 0.15215 0.15204 5.20003 R9 4.42579 0.00078 0.00000 0.06676 0.06671 4.49250 R10 4.57498 0.00098 0.00000 0.04241 0.04268 4.61766 R11 2.03210 0.00005 0.00000 0.00087 0.00087 2.03297 R12 2.62618 -0.00143 0.00000 0.00010 0.00014 2.62632 R13 4.98054 0.00158 0.00000 0.05309 0.05279 5.03333 R14 5.07777 0.00219 0.00000 0.13223 0.13204 5.20981 R15 2.03238 0.00001 0.00000 0.00113 0.00113 2.03351 R16 2.02731 -0.00001 0.00000 0.00247 0.00245 2.02977 R17 3.80012 0.00178 0.00000 0.00541 0.00559 3.80571 R18 4.49113 0.00037 0.00000 0.01893 0.01901 4.51014 R19 4.44657 0.00055 0.00000 0.05551 0.05557 4.50214 R20 5.15099 0.00171 0.00000 0.08205 0.08202 5.23301 R21 2.03276 -0.00002 0.00000 0.00088 0.00088 2.03364 R22 2.62522 -0.00125 0.00000 0.00085 0.00088 2.62609 R23 2.02886 0.00003 0.00000 0.00130 0.00126 2.03012 R24 2.61959 0.00048 0.00000 0.00628 0.00654 2.62613 R25 2.03237 0.00004 0.00000 0.00066 0.00066 2.03303 R26 2.02649 0.00002 0.00000 0.00319 0.00326 2.02975 R27 2.02917 0.00041 0.00000 0.00342 0.00323 2.03239 A1 2.00495 -0.00052 0.00000 -0.01665 -0.01722 1.98773 A2 2.07200 -0.00022 0.00000 0.00153 0.00106 2.07306 A3 2.09087 -0.00039 0.00000 -0.01114 -0.01147 2.07940 A4 2.07080 0.00022 0.00000 -0.00670 -0.00677 2.06403 A5 2.09465 -0.00077 0.00000 0.00620 0.00602 2.10067 A6 2.07169 0.00021 0.00000 -0.00746 -0.00759 2.06410 A7 2.08554 -0.00015 0.00000 -0.00742 -0.00751 2.07803 A8 2.07006 -0.00031 0.00000 0.00436 0.00430 2.07437 A9 1.99554 -0.00013 0.00000 -0.00957 -0.00968 1.98586 A10 2.08198 -0.00022 0.00000 -0.00472 -0.00479 2.07720 A11 1.99258 -0.00027 0.00000 -0.00687 -0.00695 1.98563 A12 2.07401 -0.00010 0.00000 0.00089 0.00087 2.07488 A13 2.09784 -0.00047 0.00000 0.00377 0.00354 2.10137 A14 2.07026 0.00006 0.00000 -0.00642 -0.00653 2.06372 A15 2.06897 0.00011 0.00000 -0.00512 -0.00515 2.06382 A16 2.07292 -0.00019 0.00000 0.00094 0.00047 2.07339 A17 2.09024 -0.00035 0.00000 -0.01058 -0.01093 2.07931 A18 2.00562 -0.00058 0.00000 -0.01732 -0.01794 1.98768 D1 2.92220 -0.00118 0.00000 -0.04097 -0.04090 2.88130 D2 -0.54473 -0.00230 0.00000 -0.06966 -0.06974 -0.61448 D3 0.30335 0.00132 0.00000 0.01888 0.01865 0.32200 D4 3.11961 0.00021 0.00000 -0.00981 -0.01020 3.10941 D5 -3.12069 0.00059 0.00000 0.01658 0.01667 -3.10402 D6 0.58004 0.00176 0.00000 0.04399 0.04402 0.62406 D7 -0.30460 -0.00053 0.00000 -0.01199 -0.01203 -0.31662 D8 -2.88706 0.00065 0.00000 0.01543 0.01533 -2.87173 D9 -3.11320 0.00044 0.00000 0.00995 0.01004 -3.10316 D10 -0.29776 -0.00054 0.00000 -0.01764 -0.01770 -0.31546 D11 0.59338 0.00164 0.00000 0.03260 0.03259 0.62598 D12 -2.87436 0.00066 0.00000 0.00500 0.00486 -2.86951 D13 -0.54057 -0.00215 0.00000 -0.07404 -0.07416 -0.61474 D14 3.12155 0.00038 0.00000 -0.01227 -0.01272 3.10883 D15 2.92694 -0.00115 0.00000 -0.04622 -0.04617 2.88077 D16 0.30587 0.00137 0.00000 0.01555 0.01527 0.32114 Item Value Threshold Converged? Maximum Force 0.002494 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.086163 0.001800 NO RMS Displacement 0.030406 0.001200 NO Predicted change in Energy=-1.082978D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018388 0.013229 -0.118149 2 1 0 0.072260 0.289434 0.915702 3 1 0 0.881339 0.160495 -0.688844 4 6 0 -1.249796 0.162842 -0.745242 5 1 0 -1.282573 0.121560 -1.819751 6 6 0 -2.427788 -0.058805 -0.041878 7 1 0 -3.368522 0.028871 -0.556945 8 1 0 -2.473436 0.221250 0.994071 9 1 0 -3.248610 -2.188661 0.856482 10 6 0 -2.355266 -2.046526 0.273516 11 6 0 -1.118136 -2.191360 0.889723 12 1 0 -2.459324 -2.335970 -0.755804 13 6 0 0.053355 -1.969733 0.175775 14 1 0 -1.076031 -2.146657 1.963800 15 1 0 0.086961 -2.245488 -0.861775 16 1 0 0.998884 -2.057870 0.680650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073944 0.000000 3 H 1.075588 1.801611 0.000000 4 C 1.389962 2.126639 2.131883 0.000000 5 H 2.122580 3.057198 2.441922 1.075801 0.000000 6 C 2.411682 2.699716 3.378902 1.389788 2.122470 7 H 3.378785 3.751741 4.253945 2.131292 2.440175 8 H 2.703251 2.547814 3.753719 2.127420 3.057071 9 H 4.028965 4.143988 4.996303 3.477117 4.045324 10 C 3.139584 3.429576 4.033943 2.672309 3.198911 11 C 2.661853 2.751736 3.467131 2.869270 3.566214 12 H 3.447246 4.011931 4.170953 2.776172 2.925094 13 C 2.005911 2.377327 2.443562 2.663523 3.184390 14 H 3.180916 2.889917 4.023776 3.564111 4.416189 15 H 2.380311 3.096041 2.539625 2.756911 2.897630 16 H 2.441797 2.534505 2.609688 3.467174 4.025788 6 7 8 9 10 6 C 0.000000 7 H 1.076087 0.000000 8 H 1.074107 1.801067 0.000000 9 H 2.452975 2.632414 2.535251 0.000000 10 C 2.013893 2.454307 2.382429 1.076157 0.000000 11 C 2.670366 3.476566 2.769190 2.130735 1.389669 12 H 2.386664 2.541389 3.098650 1.801149 1.074293 13 C 3.139281 4.029955 3.443063 3.378500 2.411827 14 H 3.195171 4.042597 2.915492 2.438855 2.122152 15 H 3.431876 4.148011 4.010560 3.752555 2.700546 16 H 4.032417 4.996035 4.165288 4.253143 3.378789 11 12 13 14 15 11 C 0.000000 12 H 2.127782 0.000000 13 C 1.389687 2.704723 0.000000 14 H 1.075832 3.057055 2.122227 0.000000 15 H 2.126719 2.550095 1.074096 3.057155 0.000000 16 H 2.131503 3.754989 1.075496 2.441236 1.801633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970835 -1.202622 -0.262208 2 1 0 -0.806345 -1.264817 -1.321656 3 1 0 -1.297899 -2.125633 0.182729 4 6 0 -1.408239 0.001282 0.277503 5 1 0 -1.801759 -0.002459 1.278740 6 6 0 -0.971163 1.209044 -0.253333 7 1 0 -1.295351 2.128264 0.202626 8 1 0 -0.814834 1.282969 -1.313429 9 1 0 1.305367 2.121253 -0.204589 10 6 0 0.977832 1.204335 0.253777 11 6 0 1.406734 -0.005803 -0.278002 12 1 0 0.826739 1.280463 1.314663 13 6 0 0.965181 -1.207442 0.262670 14 1 0 1.797324 -0.011493 -1.280409 15 1 0 0.803791 -1.269516 1.322755 16 1 0 1.285904 -2.131796 -0.183870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916843 4.0660272 2.4848096 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1172209645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619266966 A.U. after 13 cycles Convg = 0.1931D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000349546 -0.000438366 0.000058720 2 1 0.000236414 0.000992927 -0.000071829 3 1 0.000130009 0.000305687 -0.000245832 4 6 -0.000939958 0.001242728 0.000269441 5 1 0.000019725 0.000123264 0.000023335 6 6 0.000662771 0.000906486 -0.000458657 7 1 0.000106715 -0.000130772 -0.000075103 8 1 -0.000026207 0.000449209 -0.000038071 9 1 0.000115497 0.000095462 0.000011560 10 6 0.000650993 -0.000968754 0.000418328 11 6 -0.000933475 -0.001651085 -0.000088272 12 1 0.000078390 -0.000139851 0.000071647 13 6 -0.000253851 0.000458549 -0.000209790 14 1 0.000031555 -0.000082475 -0.000028665 15 1 0.000248076 -0.000774725 0.000099921 16 1 0.000222892 -0.000388282 0.000263269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001651085 RMS 0.000504693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001159167 RMS 0.000297404 Search for a saddle point. Step number 9 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.05762 0.01280 0.01635 0.01884 0.02122 Eigenvalues --- 0.02242 0.02368 0.02528 0.02765 0.03003 Eigenvalues --- 0.03333 0.04233 0.05259 0.05895 0.06702 Eigenvalues --- 0.09418 0.09858 0.10839 0.11686 0.11770 Eigenvalues --- 0.12120 0.12212 0.13216 0.14293 0.15164 Eigenvalues --- 0.16318 0.21612 0.21878 0.32396 0.36187 Eigenvalues --- 0.37357 0.38677 0.39132 0.39283 0.39741 Eigenvalues --- 0.40149 0.40380 0.40419 0.41203 0.47209 Eigenvalues --- 0.50165 0.548621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01320 0.00659 0.14254 -0.13631 -0.39189 R6 R7 R8 R9 R10 1 -0.08059 -0.11019 -0.00397 -0.07435 -0.13479 R11 R12 R13 R14 R15 1 0.00097 -0.12941 -0.13527 -0.00733 0.00188 R16 R17 R18 R19 R20 1 -0.00617 0.52631 0.02738 0.01852 0.04292 R21 R22 R23 R24 R25 1 0.00194 -0.12775 -0.00538 0.14844 0.00140 R26 R27 A1 A2 A3 1 0.01049 0.00554 -0.01537 -0.09063 -0.08171 A4 A5 A6 A7 A8 1 -0.03310 0.02940 0.01250 0.03007 0.05699 A9 A10 A11 A12 A13 1 0.02471 0.02598 0.02356 0.06095 0.04333 A14 A15 A16 A17 A18 1 0.00958 -0.03735 -0.09030 -0.08796 -0.01469 D1 D2 D3 D4 D5 1 -0.15439 -0.12450 0.19726 0.22715 0.09662 D6 D7 D8 D9 D10 1 -0.11633 0.11744 -0.09551 0.08026 0.12145 D11 D12 D13 D14 D15 1 -0.12949 -0.08830 -0.10452 0.25689 -0.15503 D16 1 0.20638 RFO step: Lambda0=1.441199357D-05 Lambda=-1.12480126D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00959230 RMS(Int)= 0.00004189 Iteration 2 RMS(Cart)= 0.00006022 RMS(Int)= 0.00000942 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02946 0.00001 0.00000 0.00087 0.00087 2.03033 R2 2.03257 0.00016 0.00000 0.00079 0.00078 2.03335 R3 2.62665 -0.00022 0.00000 -0.00037 -0.00035 2.62629 R4 5.03017 0.00050 0.00000 0.02269 0.02267 5.05284 R5 3.79062 -0.00005 0.00000 0.01919 0.01919 3.80981 R6 4.49814 0.00007 0.00000 0.01942 0.01942 4.51756 R7 4.61433 0.00029 0.00000 0.01751 0.01754 4.63186 R8 5.20003 0.00043 0.00000 0.04413 0.04412 5.24414 R9 4.49250 0.00015 0.00000 0.02369 0.02369 4.51619 R10 4.61766 0.00021 0.00000 0.01563 0.01564 4.63331 R11 2.03297 -0.00003 0.00000 0.00017 0.00017 2.03314 R12 2.62632 -0.00094 0.00000 -0.00048 -0.00047 2.62585 R13 5.03333 0.00041 0.00000 0.01989 0.01988 5.05321 R14 5.20981 0.00031 0.00000 0.03631 0.03630 5.24610 R15 2.03351 -0.00007 0.00000 -0.00004 -0.00004 2.03347 R16 2.02977 -0.00004 0.00000 0.00050 0.00050 2.03027 R17 3.80571 0.00116 0.00000 0.00838 0.00839 3.81410 R18 4.51014 0.00003 0.00000 0.00809 0.00809 4.51824 R19 4.50214 0.00011 0.00000 0.01716 0.01717 4.51931 R20 5.23301 0.00021 0.00000 0.01544 0.01543 5.24844 R21 2.03364 -0.00010 0.00000 -0.00016 -0.00016 2.03348 R22 2.62609 -0.00084 0.00000 -0.00022 -0.00021 2.62588 R23 2.03012 -0.00006 0.00000 0.00009 0.00009 2.03021 R24 2.62613 -0.00004 0.00000 0.00002 0.00004 2.62616 R25 2.03303 -0.00003 0.00000 0.00012 0.00012 2.03314 R26 2.02975 -0.00002 0.00000 0.00062 0.00062 2.03037 R27 2.03239 0.00018 0.00000 0.00098 0.00097 2.03336 A1 1.98773 0.00005 0.00000 -0.00197 -0.00198 1.98575 A2 2.07306 -0.00011 0.00000 0.00167 0.00167 2.07473 A3 2.07940 -0.00023 0.00000 -0.00197 -0.00197 2.07743 A4 2.06403 0.00010 0.00000 -0.00128 -0.00128 2.06275 A5 2.10067 -0.00030 0.00000 0.00209 0.00209 2.10276 A6 2.06410 0.00013 0.00000 -0.00155 -0.00156 2.06255 A7 2.07803 -0.00005 0.00000 -0.00106 -0.00106 2.07696 A8 2.07437 -0.00015 0.00000 0.00024 0.00024 2.07461 A9 1.98586 0.00014 0.00000 -0.00012 -0.00012 1.98573 A10 2.07720 -0.00003 0.00000 -0.00025 -0.00025 2.07695 A11 1.98563 0.00010 0.00000 0.00026 0.00026 1.98590 A12 2.07488 -0.00012 0.00000 -0.00024 -0.00024 2.07464 A13 2.10137 -0.00022 0.00000 0.00138 0.00137 2.10275 A14 2.06372 0.00009 0.00000 -0.00127 -0.00128 2.06245 A15 2.06382 0.00006 0.00000 -0.00097 -0.00096 2.06286 A16 2.07339 -0.00009 0.00000 0.00138 0.00138 2.07476 A17 2.07931 -0.00023 0.00000 -0.00170 -0.00169 2.07762 A18 1.98768 0.00003 0.00000 -0.00201 -0.00202 1.98567 D1 2.88130 -0.00033 0.00000 -0.01035 -0.01035 2.87094 D2 -0.61448 -0.00054 0.00000 -0.01300 -0.01302 -0.62750 D3 0.32200 0.00019 0.00000 -0.00550 -0.00551 0.31649 D4 3.10941 -0.00002 0.00000 -0.00816 -0.00818 3.10123 D5 -3.10402 0.00021 0.00000 0.00245 0.00246 -3.10156 D6 0.62406 0.00026 0.00000 0.00422 0.00423 0.62829 D7 -0.31662 -0.00001 0.00000 -0.00015 -0.00015 -0.31678 D8 -2.87173 0.00005 0.00000 0.00162 0.00162 -2.87011 D9 -3.10316 0.00016 0.00000 0.00092 0.00092 -3.10224 D10 -0.31546 -0.00003 0.00000 -0.00198 -0.00199 -0.31744 D11 0.62598 0.00021 0.00000 0.00125 0.00125 0.62723 D12 -2.86951 0.00002 0.00000 -0.00165 -0.00166 -2.87117 D13 -0.61474 -0.00051 0.00000 -0.01336 -0.01337 -0.62811 D14 3.10883 0.00000 0.00000 -0.00840 -0.00843 3.10040 D15 2.88077 -0.00033 0.00000 -0.01040 -0.01040 2.87036 D16 0.32114 0.00019 0.00000 -0.00545 -0.00546 0.31569 Item Value Threshold Converged? Maximum Force 0.001159 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.025044 0.001800 NO RMS Displacement 0.009632 0.001200 NO Predicted change in Energy=-4.944352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017938 0.017663 -0.123366 2 1 0 0.082606 0.302686 0.907651 3 1 0 0.877961 0.159864 -0.702089 4 6 0 -1.252462 0.167704 -0.743779 5 1 0 -1.289667 0.126047 -1.818221 6 6 0 -2.428039 -0.055682 -0.037429 7 1 0 -3.369701 0.030990 -0.550924 8 1 0 -2.472120 0.225651 0.998515 9 1 0 -3.250363 -2.192911 0.849766 10 6 0 -2.355390 -2.049163 0.269861 11 6 0 -1.120321 -2.198052 0.888973 12 1 0 -2.456594 -2.334340 -0.760984 13 6 0 0.054502 -1.973939 0.181267 14 1 0 -1.082389 -2.156050 1.963377 15 1 0 0.097843 -2.255351 -0.854743 16 1 0 0.997000 -2.058506 0.693457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074404 0.000000 3 H 1.076000 1.801181 0.000000 4 C 1.389774 2.127874 2.130845 0.000000 5 H 2.121692 3.056912 2.438340 1.075893 0.000000 6 C 2.412748 2.706463 3.379034 1.389538 2.121353 7 H 3.378950 3.757617 4.252304 2.130396 2.437544 8 H 2.706452 2.557501 3.757582 2.127560 3.056488 9 H 4.035120 4.164137 4.998686 3.479009 4.042283 10 C 3.144849 3.446998 4.034730 2.675522 3.198029 11 C 2.673849 2.775081 3.476259 2.877524 3.571976 12 H 3.447538 4.023156 4.164586 2.776771 2.921126 13 C 2.016067 2.389863 2.451840 2.674043 3.196042 14 H 3.195712 2.918416 4.038705 3.571757 4.421698 15 H 2.390587 3.106416 2.542666 2.776118 2.919679 16 H 2.451076 2.541107 2.623526 3.475879 4.038520 6 7 8 9 10 6 C 0.000000 7 H 1.076065 0.000000 8 H 1.074371 1.801197 0.000000 9 H 2.455825 2.630952 2.545041 0.000000 10 C 2.018333 2.455514 2.391514 1.076072 0.000000 11 C 2.675462 3.478742 2.777354 2.130410 1.389555 12 H 2.390947 2.544145 3.106386 1.801274 1.074342 13 C 3.144925 4.034974 3.448175 3.378902 2.412693 14 H 3.197740 4.041862 2.921440 2.437540 2.121309 15 H 3.447699 4.164556 4.024257 3.757624 2.706585 16 H 4.034401 4.998255 4.164760 4.252363 3.379059 11 12 13 14 15 11 C 0.000000 12 H 2.127571 0.000000 13 C 1.389706 2.706166 0.000000 14 H 1.075893 3.056529 2.121697 0.000000 15 H 2.127852 2.557377 1.074425 3.056895 0.000000 16 H 2.130903 3.757498 1.076007 2.438456 1.801154 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974116 -1.206641 0.257181 2 1 0 0.820448 -1.278503 1.318107 3 1 0 1.296237 -2.126971 -0.197801 4 6 0 1.411811 -0.000750 -0.277350 5 1 0 1.803037 -0.001321 -1.279591 6 6 0 0.976533 1.206105 0.256362 7 1 0 1.300974 2.125331 -0.199356 8 1 0 0.823754 1.278996 1.317314 9 1 0 -1.299632 2.126358 0.199083 10 6 0 -0.975583 1.206862 -0.256384 11 6 0 -1.411728 0.000343 0.277426 12 1 0 -0.822096 1.279395 -1.317228 13 6 0 -0.975213 -1.205831 -0.257256 14 1 0 -1.802654 0.000175 1.279784 15 1 0 -0.822446 -1.277983 -1.318314 16 1 0 -1.297241 -2.126004 0.198124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5891804 4.0416129 2.4741934 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8196766026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619319441 A.U. after 12 cycles Convg = 0.8091D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095788 -0.000039349 -0.000037382 2 1 -0.000065123 0.000013748 -0.000092964 3 1 -0.000059123 0.000173458 -0.000080623 4 6 -0.000152607 -0.000003979 0.000088817 5 1 0.000028347 0.000025144 0.000029834 6 6 0.000197206 0.000476260 -0.000116350 7 1 0.000051743 -0.000013483 -0.000029075 8 1 0.000046215 -0.000097819 -0.000046027 9 1 0.000052136 0.000043604 0.000011491 10 6 0.000277822 -0.000432224 0.000125288 11 6 -0.000223158 -0.000034405 -0.000062892 12 1 0.000035163 0.000041314 0.000041025 13 6 0.000001587 0.000075091 0.000007199 14 1 0.000033404 -0.000027707 -0.000031880 15 1 -0.000068782 0.000035011 0.000097356 16 1 -0.000059045 -0.000234665 0.000096184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476260 RMS 0.000131610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000375032 RMS 0.000106703 Search for a saddle point. Step number 10 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.05667 0.01108 0.01634 0.01881 0.02157 Eigenvalues --- 0.02240 0.02377 0.02532 0.02794 0.03007 Eigenvalues --- 0.03302 0.04229 0.05259 0.05892 0.06694 Eigenvalues --- 0.09415 0.09836 0.10815 0.11662 0.11754 Eigenvalues --- 0.12119 0.12209 0.13200 0.14288 0.15158 Eigenvalues --- 0.16309 0.21591 0.21846 0.32388 0.36176 Eigenvalues --- 0.37353 0.38683 0.39132 0.39283 0.39737 Eigenvalues --- 0.40138 0.40377 0.40418 0.41198 0.47194 Eigenvalues --- 0.50117 0.548301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01422 0.00688 0.14384 -0.12538 -0.38436 R6 R7 R8 R9 R10 1 -0.06844 -0.10241 0.02509 -0.06014 -0.12792 R11 R12 R13 R14 R15 1 0.00119 -0.12941 -0.12580 0.01714 0.00204 R16 R17 R18 R19 R20 1 -0.00572 0.53362 0.03240 0.03062 0.05429 R21 R22 R23 R24 R25 1 0.00208 -0.12756 -0.00506 0.14985 0.00160 R26 R27 A1 A2 A3 1 0.01118 0.00605 -0.01831 -0.09019 -0.08362 A4 A5 A6 A7 A8 1 -0.03433 0.03161 0.01119 0.02991 0.05873 A9 A10 A11 A12 A13 1 0.02421 0.02607 0.02342 0.06212 0.04528 A14 A15 A16 A17 A18 1 0.00838 -0.03834 -0.09003 -0.08973 -0.01765 D1 D2 D3 D4 D5 1 -0.16214 -0.13377 0.19542 0.22379 0.09908 D6 D7 D8 D9 D10 1 -0.11481 0.11835 -0.09554 0.08137 0.12110 D11 D12 D13 D14 D15 1 -0.13017 -0.09043 -0.11383 0.25343 -0.16291 D16 1 0.20434 RFO step: Lambda0=2.001013971D-06 Lambda=-5.34182022D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166688 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03033 -0.00006 0.00000 -0.00026 -0.00026 2.03007 R2 2.03335 -0.00006 0.00000 0.00003 0.00003 2.03338 R3 2.62629 -0.00019 0.00000 -0.00101 -0.00101 2.62528 R4 5.05284 0.00007 0.00000 0.00471 0.00471 5.05755 R5 3.80981 0.00001 0.00000 0.00672 0.00672 3.81654 R6 4.51756 -0.00008 0.00000 0.00317 0.00317 4.52073 R7 4.63186 0.00019 0.00000 0.00815 0.00815 4.64002 R8 5.24414 -0.00003 0.00000 0.00418 0.00418 5.24833 R9 4.51619 -0.00004 0.00000 0.00404 0.00404 4.52023 R10 4.63331 0.00013 0.00000 0.00703 0.00703 4.64034 R11 2.03314 -0.00003 0.00000 -0.00004 -0.00004 2.03310 R12 2.62585 -0.00032 0.00000 0.00007 0.00007 2.62592 R13 5.05321 0.00009 0.00000 0.00438 0.00438 5.05759 R14 5.24610 -0.00005 0.00000 0.00284 0.00284 5.24895 R15 2.03347 -0.00003 0.00000 -0.00007 -0.00007 2.03340 R16 2.03027 -0.00005 0.00000 -0.00014 -0.00014 2.03013 R17 3.81410 0.00038 0.00000 0.00102 0.00102 3.81512 R18 4.51824 -0.00002 0.00000 0.00126 0.00126 4.51949 R19 4.51931 -0.00004 0.00000 0.00033 0.00033 4.51964 R20 5.24844 -0.00001 0.00000 -0.00008 -0.00008 5.24836 R21 2.03348 -0.00004 0.00000 -0.00011 -0.00011 2.03337 R22 2.62588 -0.00036 0.00000 -0.00005 -0.00005 2.62583 R23 2.03021 -0.00004 0.00000 -0.00010 -0.00010 2.03012 R24 2.62616 -0.00015 0.00000 -0.00093 -0.00093 2.62523 R25 2.03314 -0.00003 0.00000 -0.00006 -0.00006 2.03309 R26 2.03037 -0.00005 0.00000 -0.00027 -0.00027 2.03010 R27 2.03336 -0.00010 0.00000 -0.00005 -0.00005 2.03331 A1 1.98575 0.00009 0.00000 0.00072 0.00072 1.98648 A2 2.07473 -0.00007 0.00000 0.00006 0.00006 2.07479 A3 2.07743 -0.00012 0.00000 -0.00028 -0.00028 2.07715 A4 2.06275 0.00001 0.00000 0.00001 0.00001 2.06276 A5 2.10276 -0.00006 0.00000 0.00050 0.00050 2.10327 A6 2.06255 0.00005 0.00000 -0.00007 -0.00007 2.06248 A7 2.07696 -0.00005 0.00000 -0.00037 -0.00037 2.07659 A8 2.07461 0.00000 0.00000 0.00014 0.00014 2.07475 A9 1.98573 0.00006 0.00000 0.00038 0.00038 1.98612 A10 2.07695 -0.00002 0.00000 -0.00009 -0.00009 2.07685 A11 1.98590 0.00005 0.00000 0.00029 0.00029 1.98619 A12 2.07464 -0.00002 0.00000 -0.00027 -0.00027 2.07436 A13 2.10275 -0.00010 0.00000 0.00008 0.00008 2.10282 A14 2.06245 0.00008 0.00000 0.00023 0.00022 2.06267 A15 2.06286 0.00001 0.00000 -0.00002 -0.00002 2.06283 A16 2.07476 -0.00006 0.00000 0.00004 0.00004 2.07480 A17 2.07762 -0.00014 0.00000 -0.00050 -0.00050 2.07712 A18 1.98567 0.00010 0.00000 0.00077 0.00077 1.98643 D1 2.87094 -0.00011 0.00000 -0.00047 -0.00047 2.87047 D2 -0.62750 -0.00009 0.00000 0.00091 0.00091 -0.62659 D3 0.31649 0.00006 0.00000 -0.00163 -0.00163 0.31486 D4 3.10123 0.00007 0.00000 -0.00025 -0.00025 3.10098 D5 -3.10156 0.00000 0.00000 -0.00130 -0.00130 -3.10287 D6 0.62829 -0.00004 0.00000 -0.00171 -0.00171 0.62658 D7 -0.31678 0.00001 0.00000 0.00009 0.00009 -0.31668 D8 -2.87011 -0.00003 0.00000 -0.00031 -0.00031 -2.87042 D9 -3.10224 0.00003 0.00000 -0.00067 -0.00067 -3.10291 D10 -0.31744 0.00002 0.00000 0.00020 0.00020 -0.31725 D11 0.62723 0.00000 0.00000 -0.00062 -0.00062 0.62661 D12 -2.87117 -0.00001 0.00000 0.00025 0.00025 -2.87092 D13 -0.62811 -0.00009 0.00000 0.00097 0.00097 -0.62714 D14 3.10040 0.00007 0.00000 0.00015 0.00015 3.10055 D15 2.87036 -0.00009 0.00000 0.00006 0.00006 2.87042 D16 0.31569 0.00007 0.00000 -0.00076 -0.00076 0.31493 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.004545 0.001800 NO RMS Displacement 0.001668 0.001200 NO Predicted change in Energy=-1.670381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018092 0.019281 -0.124625 2 1 0 0.082982 0.304221 0.906222 3 1 0 0.877097 0.161404 -0.704494 4 6 0 -1.252736 0.168168 -0.743880 5 1 0 -1.290636 0.127050 -1.818298 6 6 0 -2.428012 -0.055224 -0.036957 7 1 0 -3.369709 0.031995 -0.550213 8 1 0 -2.471463 0.225266 0.999166 9 1 0 -3.250266 -2.193172 0.848677 10 6 0 -2.354973 -2.049384 0.269388 11 6 0 -1.120384 -2.198775 0.889273 12 1 0 -2.455260 -2.334258 -0.761578 13 6 0 0.054628 -1.975518 0.182576 14 1 0 -1.082964 -2.157411 1.963689 15 1 0 0.098260 -2.256288 -0.853447 16 1 0 0.996455 -2.060741 0.695834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074267 0.000000 3 H 1.076017 1.801505 0.000000 4 C 1.389241 2.127319 2.130208 0.000000 5 H 2.121205 3.056341 2.437377 1.075872 0.000000 6 C 2.412665 2.706266 3.378799 1.389575 2.121326 7 H 3.378554 3.757178 4.251578 2.130171 2.437134 8 H 2.706356 2.557354 3.757578 2.127619 3.056485 9 H 4.035989 4.165432 4.999150 3.478835 4.041823 10 C 3.145732 3.447990 4.035135 2.675664 3.198142 11 C 2.676342 2.777294 3.478573 2.878737 3.573428 12 H 3.447410 4.023157 4.163675 2.776421 2.920794 13 C 2.019624 2.392003 2.455563 2.676362 3.199066 14 H 3.198905 2.921865 4.042023 3.573244 4.423270 15 H 2.392265 3.106907 2.544408 2.777622 2.922375 16 H 2.455391 2.543962 2.629276 3.478458 4.042038 6 7 8 9 10 6 C 0.000000 7 H 1.076026 0.000000 8 H 1.074297 1.801325 0.000000 9 H 2.455865 2.631070 2.545196 0.000000 10 C 2.018875 2.456334 2.391690 1.076011 0.000000 11 C 2.676304 3.479644 2.777313 2.130276 1.389527 12 H 2.391613 2.545593 3.106709 1.801350 1.074291 13 C 3.146303 4.036480 3.448392 3.378370 2.412295 14 H 3.198582 4.042574 2.921538 2.437566 2.121399 15 H 3.448680 4.165934 4.024148 3.756839 2.705905 16 H 4.035598 4.999556 4.164648 4.251533 3.378469 11 12 13 14 15 11 C 0.000000 12 H 2.127336 0.000000 13 C 1.389214 2.705486 0.000000 14 H 1.075863 3.056396 2.121218 0.000000 15 H 2.127316 2.556361 1.074280 3.056358 0.000000 16 H 2.130136 3.756753 1.075981 2.437372 1.801461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972993 1.209106 0.256601 2 1 0 -0.819197 1.281064 1.317364 3 1 0 -1.293095 2.129617 -0.199475 4 6 0 -1.412267 0.004174 -0.277410 5 1 0 -1.803921 0.005119 -1.279461 6 6 0 -0.979933 -1.203549 0.256829 7 1 0 -1.307134 -2.121938 -0.198511 8 1 0 -0.826562 -1.276279 1.317631 9 1 0 1.293875 -2.129620 0.197997 10 6 0 0.972484 -1.208971 -0.256879 11 6 0 1.412467 -0.004134 0.277506 12 1 0 0.818615 -1.280137 -1.317710 13 6 0 0.980335 1.203312 -0.256585 14 1 0 1.803873 -0.005551 1.279645 15 1 0 0.827269 1.276210 -1.317403 16 1 0 1.305714 2.121896 0.199556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903031 4.0362466 2.4724258 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7792842695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619321970 A.U. after 14 cycles Convg = 0.7364D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074503 0.000175630 -0.000094167 2 1 -0.000004838 -0.000056729 -0.000001561 3 1 -0.000029472 0.000072318 -0.000000918 4 6 0.000020315 -0.000023359 -0.000002309 5 1 0.000008300 0.000002065 0.000010217 6 6 0.000083958 -0.000017939 -0.000000284 7 1 0.000005648 -0.000022192 0.000003439 8 1 0.000032069 -0.000013106 -0.000017257 9 1 0.000003925 -0.000008501 0.000006036 10 6 -0.000034802 -0.000022970 -0.000021349 11 6 0.000004503 0.000115405 0.000004166 12 1 -0.000002691 0.000010742 0.000012225 13 6 -0.000007046 -0.000192691 0.000092724 14 1 0.000003015 -0.000012636 -0.000006965 15 1 -0.000014093 0.000077875 0.000005368 16 1 0.000005711 -0.000083914 0.000010635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192691 RMS 0.000054117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094348 RMS 0.000034340 Search for a saddle point. Step number 11 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 Eigenvalues --- -0.05935 0.01146 0.01651 0.01865 0.02059 Eigenvalues --- 0.02235 0.02366 0.02547 0.02710 0.02926 Eigenvalues --- 0.03238 0.04220 0.05246 0.05888 0.06699 Eigenvalues --- 0.09400 0.09867 0.10816 0.11621 0.11752 Eigenvalues --- 0.12121 0.12210 0.13200 0.14283 0.15159 Eigenvalues --- 0.16308 0.21593 0.21798 0.32383 0.36176 Eigenvalues --- 0.37351 0.38664 0.39131 0.39281 0.39736 Eigenvalues --- 0.40132 0.40376 0.40417 0.41198 0.47193 Eigenvalues --- 0.49907 0.548251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01460 0.00919 0.14584 -0.13850 -0.40020 R6 R7 R8 R9 R10 1 -0.07276 -0.14160 0.01391 -0.07042 -0.16051 R11 R12 R13 R14 R15 1 0.00199 -0.12408 -0.13661 0.01537 0.00265 R16 R17 R18 R19 R20 1 -0.00484 0.52129 0.03243 0.02025 0.06153 R21 R22 R23 R24 R25 1 0.00195 -0.12658 -0.00467 0.14953 0.00171 R26 R27 A1 A2 A3 1 0.01204 0.00672 -0.01662 -0.09162 -0.07873 A4 A5 A6 A7 A8 1 -0.03366 0.03672 0.00536 0.02501 0.06341 A9 A10 A11 A12 A13 1 0.02192 0.02781 0.02154 0.05969 0.03748 A14 A15 A16 A17 A18 1 0.00951 -0.03513 -0.09060 -0.08584 -0.01563 D1 D2 D3 D4 D5 1 -0.16208 -0.13497 0.18614 0.21324 0.09309 D6 D7 D8 D9 D10 1 -0.11557 0.11243 -0.09623 0.08292 0.11266 D11 D12 D13 D14 D15 1 -0.12318 -0.09344 -0.12049 0.23666 -0.15913 D16 1 0.19801 RFO step: Lambda0=1.381483888D-07 Lambda=-1.29365075D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103636 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03007 -0.00001 0.00000 0.00002 0.00002 2.03009 R2 2.03338 -0.00006 0.00000 -0.00004 -0.00004 2.03333 R3 2.62528 -0.00009 0.00000 0.00018 0.00017 2.62546 R4 5.05755 0.00004 0.00000 0.00084 0.00084 5.05839 R5 3.81654 0.00007 0.00000 0.00138 0.00138 3.81792 R6 4.52073 -0.00001 0.00000 0.00033 0.00033 4.52105 R7 4.64002 0.00009 0.00000 0.00401 0.00401 4.64402 R8 5.24833 -0.00002 0.00000 0.00036 0.00036 5.24869 R9 4.52023 0.00000 0.00000 0.00119 0.00119 4.52142 R10 4.64034 0.00007 0.00000 0.00352 0.00352 4.64386 R11 2.03310 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R12 2.62592 -0.00008 0.00000 -0.00060 -0.00060 2.62532 R13 5.05759 0.00002 0.00000 0.00077 0.00077 5.05836 R14 5.24895 -0.00005 0.00000 -0.00072 -0.00072 5.24822 R15 2.03340 -0.00001 0.00000 -0.00005 -0.00005 2.03335 R16 2.03013 -0.00001 0.00000 -0.00006 -0.00006 2.03006 R17 3.81512 0.00001 0.00000 0.00272 0.00272 3.81784 R18 4.51949 -0.00002 0.00000 0.00027 0.00027 4.51976 R19 4.51964 0.00002 0.00000 0.00141 0.00141 4.52105 R20 5.24836 -0.00008 0.00000 -0.00084 -0.00084 5.24752 R21 2.03337 0.00000 0.00000 0.00002 0.00002 2.03338 R22 2.62583 0.00003 0.00000 -0.00038 -0.00038 2.62544 R23 2.03012 0.00000 0.00000 -0.00004 -0.00004 2.03008 R24 2.62523 -0.00003 0.00000 0.00030 0.00030 2.62553 R25 2.03309 -0.00001 0.00000 0.00001 0.00001 2.03310 R26 2.03010 0.00000 0.00000 -0.00006 -0.00006 2.03004 R27 2.03331 -0.00004 0.00000 0.00007 0.00007 2.03338 A1 1.98648 0.00000 0.00000 -0.00019 -0.00019 1.98629 A2 2.07479 0.00003 0.00000 0.00002 0.00002 2.07480 A3 2.07715 -0.00002 0.00000 -0.00041 -0.00041 2.07674 A4 2.06276 0.00001 0.00000 -0.00015 -0.00015 2.06261 A5 2.10327 -0.00006 0.00000 -0.00024 -0.00024 2.10303 A6 2.06248 0.00005 0.00000 0.00048 0.00048 2.06295 A7 2.07659 0.00001 0.00000 0.00063 0.00063 2.07722 A8 2.07475 -0.00002 0.00000 -0.00037 -0.00037 2.07438 A9 1.98612 0.00000 0.00000 0.00039 0.00039 1.98650 A10 2.07685 -0.00002 0.00000 0.00008 0.00008 2.07693 A11 1.98619 0.00000 0.00000 0.00034 0.00034 1.98652 A12 2.07436 0.00000 0.00000 0.00053 0.00053 2.07489 A13 2.10282 0.00005 0.00000 0.00084 0.00084 2.10367 A14 2.06267 -0.00001 0.00000 -0.00002 -0.00002 2.06265 A15 2.06283 -0.00003 0.00000 -0.00023 -0.00023 2.06261 A16 2.07480 0.00003 0.00000 -0.00004 -0.00005 2.07476 A17 2.07712 -0.00001 0.00000 -0.00029 -0.00029 2.07683 A18 1.98643 -0.00001 0.00000 -0.00013 -0.00013 1.98631 D1 2.87047 0.00003 0.00000 0.00021 0.00021 2.87068 D2 -0.62659 0.00002 0.00000 0.00059 0.00059 -0.62600 D3 0.31486 0.00002 0.00000 0.00134 0.00134 0.31620 D4 3.10098 0.00001 0.00000 0.00173 0.00173 3.10271 D5 -3.10287 0.00003 0.00000 0.00065 0.00065 -3.10221 D6 0.62658 0.00004 0.00000 -0.00066 -0.00066 0.62592 D7 -0.31668 0.00001 0.00000 0.00091 0.00091 -0.31577 D8 -2.87042 0.00003 0.00000 -0.00040 -0.00040 -2.87082 D9 -3.10291 -0.00002 0.00000 -0.00003 -0.00003 -3.10294 D10 -0.31725 0.00000 0.00000 0.00178 0.00178 -0.31547 D11 0.62661 0.00000 0.00000 -0.00187 -0.00187 0.62474 D12 -2.87092 0.00002 0.00000 -0.00006 -0.00006 -2.87098 D13 -0.62714 0.00003 0.00000 0.00176 0.00176 -0.62538 D14 3.10055 0.00002 0.00000 0.00265 0.00265 3.10320 D15 2.87042 0.00000 0.00000 -0.00009 -0.00009 2.87033 D16 0.31493 -0.00001 0.00000 0.00080 0.00080 0.31572 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004024 0.001800 NO RMS Displacement 0.001037 0.001200 YES Predicted change in Energy=-5.777575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018000 0.019883 -0.124590 2 1 0 0.082600 0.304702 0.906347 3 1 0 0.877089 0.163534 -0.704193 4 6 0 -1.252545 0.168437 -0.744331 5 1 0 -1.289891 0.127252 -1.818741 6 6 0 -2.427580 -0.054820 -0.037587 7 1 0 -3.369526 0.031307 -0.550516 8 1 0 -2.470583 0.225617 0.998534 9 1 0 -3.250414 -2.193954 0.849811 10 6 0 -2.355443 -2.050281 0.269981 11 6 0 -1.120633 -2.198570 0.889237 12 1 0 -2.456267 -2.334322 -0.761143 13 6 0 0.054656 -1.975664 0.182580 14 1 0 -1.082911 -2.157936 1.963676 15 1 0 0.098031 -2.255830 -0.853585 16 1 0 0.996346 -2.062744 0.695853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074278 0.000000 3 H 1.075993 1.801383 0.000000 4 C 1.389333 2.127420 2.130018 0.000000 5 H 2.121175 3.056357 2.437075 1.075847 0.000000 6 C 2.412307 2.705785 3.378296 1.389258 2.121319 7 H 3.378501 3.756909 4.251452 2.130254 2.437721 8 H 2.705346 2.556070 3.756334 2.127079 3.056264 9 H 4.037206 4.165988 5.000896 3.480469 4.043862 10 C 3.147205 3.448907 4.037234 2.677297 3.199970 11 C 2.676784 2.777487 3.479863 2.879004 3.573687 12 H 3.448569 4.023781 4.165788 2.777235 2.922036 13 C 2.020356 2.392632 2.457423 2.676771 3.199272 14 H 3.199653 2.922489 4.043308 3.574085 4.423980 15 H 2.392439 3.107076 2.546089 2.777240 2.921803 16 H 2.457511 2.546378 2.632616 3.479915 4.043037 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074263 1.801502 0.000000 9 H 2.457728 2.631899 2.546484 0.000000 10 C 2.020313 2.456540 2.392438 1.076019 0.000000 11 C 2.676337 3.478902 2.776867 2.130151 1.389325 12 H 2.391753 2.544525 3.106437 1.801539 1.074272 13 C 3.146364 4.036135 3.447934 3.378806 2.412837 14 H 3.199419 4.042592 2.922063 2.437224 2.121210 15 H 3.448044 4.164949 4.023146 3.757322 2.706324 16 H 4.036454 4.999933 4.165070 4.251574 3.378759 11 12 13 14 15 11 C 0.000000 12 H 2.127463 0.000000 13 C 1.389372 2.706286 0.000000 14 H 1.075869 3.056445 2.121222 0.000000 15 H 2.127404 2.557176 1.074249 3.056332 0.000000 16 H 2.130128 3.757277 1.076017 2.437158 1.801391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982244 -1.202114 0.256780 2 1 0 0.828807 -1.274856 1.317552 3 1 0 1.310366 -2.120137 -0.198556 4 6 0 1.412625 0.005955 -0.277626 5 1 0 1.804229 0.007451 -1.279670 6 6 0 0.971660 1.210170 0.256654 7 1 0 1.291052 2.131272 -0.198689 8 1 0 0.817655 1.281189 1.317446 9 1 0 -1.310606 2.120314 0.198987 10 6 0 -0.982369 1.202401 -0.256550 11 6 0 -1.412323 -0.005957 0.277522 12 1 0 -0.828135 1.275341 -1.317187 13 6 0 -0.971724 -1.210412 -0.256813 14 1 0 -1.804458 -0.007812 1.279380 15 1 0 -0.817468 -1.281812 -1.317529 16 1 0 -1.292118 -2.131220 0.198461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901716 4.0338069 2.4714578 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7532407371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322195 A.U. after 13 cycles Convg = 0.7487D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006749 0.000042603 0.000000849 2 1 -0.000019319 -0.000044838 -0.000007276 3 1 0.000019866 -0.000032792 0.000004104 4 6 -0.000004670 -0.000111271 -0.000011046 5 1 -0.000016535 0.000006103 -0.000004696 6 6 -0.000059776 0.000102276 0.000036376 7 1 0.000011836 0.000033677 -0.000004524 8 1 -0.000024511 -0.000038726 -0.000000737 9 1 0.000012452 0.000047411 -0.000013431 10 6 0.000160783 0.000000750 -0.000036007 11 6 0.000004310 -0.000045695 0.000012019 12 1 0.000014041 -0.000020284 0.000029777 13 6 -0.000070650 -0.000007300 0.000009698 14 1 -0.000005496 0.000006019 -0.000007799 15 1 -0.000016532 0.000026888 -0.000006792 16 1 -0.000012548 0.000035179 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160783 RMS 0.000040460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000193907 RMS 0.000050102 Search for a saddle point. Step number 12 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 Eigenvalues --- -0.05937 -0.00042 0.01510 0.01713 0.01921 Eigenvalues --- 0.02278 0.02345 0.02550 0.02794 0.02945 Eigenvalues --- 0.03467 0.04265 0.05305 0.06044 0.06898 Eigenvalues --- 0.09408 0.10010 0.10855 0.11724 0.11751 Eigenvalues --- 0.12122 0.12215 0.13231 0.14420 0.15175 Eigenvalues --- 0.16391 0.21710 0.22123 0.32407 0.36177 Eigenvalues --- 0.37375 0.38663 0.39131 0.39283 0.39738 Eigenvalues --- 0.40138 0.40381 0.40419 0.41218 0.47193 Eigenvalues --- 0.49780 0.551871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01476 0.00959 0.14608 -0.13771 -0.40207 R6 R7 R8 R9 R10 1 -0.07079 -0.15106 0.02090 -0.06970 -0.16886 R11 R12 R13 R14 R15 1 0.00225 -0.12293 -0.13534 0.02421 0.00281 R16 R17 R18 R19 R20 1 -0.00466 0.51957 0.03525 0.02071 0.06814 R21 R22 R23 R24 R25 1 0.00176 -0.12687 -0.00490 0.14905 0.00159 R26 R27 A1 A2 A3 1 0.01250 0.00659 -0.01681 -0.09202 -0.07784 A4 A5 A6 A7 A8 1 -0.03354 0.03914 0.00298 0.02269 0.06633 A9 A10 A11 A12 A13 1 0.02077 0.02856 0.02073 0.05877 0.03397 A14 A15 A16 A17 A18 1 0.01017 -0.03407 -0.09071 -0.08524 -0.01580 D1 D2 D3 D4 D5 1 -0.16553 -0.13839 0.18133 0.20847 0.09160 D6 D7 D8 D9 D10 1 -0.11621 0.11149 -0.09632 0.08477 0.10942 D11 D12 D13 D14 D15 1 -0.12005 -0.09541 -0.12745 0.22848 -0.16086 D16 1 0.19508 RFO step: Lambda0=3.068365360D-09 Lambda=-4.24450596D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.037 Iteration 1 RMS(Cart)= 0.02780015 RMS(Int)= 0.00063081 Iteration 2 RMS(Cart)= 0.00066932 RMS(Int)= 0.00024763 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00024763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03009 0.00000 0.00000 -0.00021 -0.00014 2.02995 R2 2.03333 0.00002 0.00000 0.00400 0.00387 2.03721 R3 2.62546 0.00001 0.00000 -0.00005 -0.00008 2.62538 R4 5.05839 -0.00004 0.00000 0.05817 0.05826 5.11664 R5 3.81792 0.00000 0.00000 0.08937 0.08933 3.90725 R6 4.52105 -0.00004 0.00000 0.05021 0.05021 4.57126 R7 4.64402 -0.00001 0.00000 0.11701 0.11692 4.76095 R8 5.24869 -0.00002 0.00000 0.05937 0.05920 5.30789 R9 4.52142 -0.00003 0.00000 0.06602 0.06598 4.58740 R10 4.64386 -0.00002 0.00000 0.10351 0.10372 4.74757 R11 2.03306 0.00001 0.00000 0.00108 0.00108 2.03414 R12 2.62532 0.00003 0.00000 -0.00581 -0.00590 2.61942 R13 5.05836 0.00004 0.00000 0.05557 0.05544 5.11380 R14 5.24822 0.00002 0.00000 0.03708 0.03717 5.28539 R15 2.03335 -0.00001 0.00000 0.00019 0.00019 2.03354 R16 2.03006 -0.00002 0.00000 -0.00135 -0.00146 2.02861 R17 3.81784 -0.00006 0.00000 0.10031 0.10019 3.91803 R18 4.51976 0.00005 0.00000 0.07687 0.07680 4.59656 R19 4.52105 -0.00001 0.00000 0.04468 0.04481 4.56586 R20 5.24752 0.00007 0.00000 0.04283 0.04300 5.29052 R21 2.03338 -0.00002 0.00000 -0.00176 -0.00176 2.03162 R22 2.62544 -0.00017 0.00000 -0.01253 -0.01255 2.61289 R23 2.03008 -0.00005 0.00000 -0.00252 -0.00248 2.02760 R24 2.62553 -0.00009 0.00000 -0.00291 -0.00280 2.62273 R25 2.03310 -0.00001 0.00000 -0.00121 -0.00121 2.03188 R26 2.03004 0.00001 0.00000 0.00114 0.00112 2.03116 R27 2.03338 -0.00001 0.00000 0.00205 0.00210 2.03548 A1 1.98629 0.00000 0.00000 -0.00160 -0.00167 1.98462 A2 2.07480 -0.00002 0.00000 0.00212 0.00211 2.07691 A3 2.07674 0.00003 0.00000 0.00335 0.00341 2.08015 A4 2.06261 0.00001 0.00000 -0.00094 -0.00120 2.06142 A5 2.10303 0.00006 0.00000 0.02722 0.02667 2.12970 A6 2.06295 -0.00005 0.00000 -0.01094 -0.01133 2.05162 A7 2.07722 -0.00003 0.00000 -0.00281 -0.00349 2.07374 A8 2.07438 0.00005 0.00000 0.03410 0.03340 2.10778 A9 1.98650 0.00001 0.00000 0.00361 0.00285 1.98935 A10 2.07693 0.00003 0.00000 0.01471 0.01421 2.09114 A11 1.98652 0.00000 0.00000 0.00532 0.00474 1.99126 A12 2.07489 -0.00001 0.00000 0.00937 0.00883 2.08373 A13 2.10367 -0.00019 0.00000 -0.00648 -0.00642 2.09725 A14 2.06265 0.00009 0.00000 0.00751 0.00746 2.07012 A15 2.06261 0.00009 0.00000 0.00367 0.00358 2.06619 A16 2.07476 -0.00002 0.00000 0.00170 0.00168 2.07644 A17 2.07683 0.00001 0.00000 0.00234 0.00231 2.07914 A18 1.98631 0.00002 0.00000 -0.00115 -0.00113 1.98518 D1 2.87068 -0.00002 0.00000 -0.00413 -0.00435 2.86633 D2 -0.62600 0.00002 0.00000 0.04158 0.04150 -0.58450 D3 0.31620 -0.00004 0.00000 -0.01068 -0.01091 0.30529 D4 3.10271 0.00001 0.00000 0.03502 0.03493 3.13765 D5 -3.10221 -0.00006 0.00000 -0.01059 -0.01036 -3.11257 D6 0.62592 -0.00010 0.00000 -0.07569 -0.07601 0.54992 D7 -0.31577 0.00000 0.00000 0.03711 0.03720 -0.27857 D8 -2.87082 -0.00005 0.00000 -0.02799 -0.02844 -2.89926 D9 -3.10294 0.00005 0.00000 0.01841 0.01850 -3.08444 D10 -0.31547 0.00002 0.00000 0.03402 0.03417 -0.28130 D11 0.62474 0.00000 0.00000 -0.03721 -0.03731 0.58743 D12 -2.87098 -0.00003 0.00000 -0.02160 -0.02164 -2.89262 D13 -0.62538 0.00000 0.00000 0.03341 0.03349 -0.59189 D14 3.10320 -0.00003 0.00000 0.02851 0.02859 3.13179 D15 2.87033 0.00003 0.00000 0.01704 0.01709 2.88742 D16 0.31572 0.00000 0.00000 0.01214 0.01219 0.32791 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.082015 0.001800 NO RMS Displacement 0.027745 0.001200 NO Predicted change in Energy=-3.125639D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015944 0.036682 -0.136694 2 1 0 0.097960 0.323077 0.892341 3 1 0 0.871589 0.188106 -0.729598 4 6 0 -1.262029 0.164859 -0.737505 5 1 0 -1.313372 0.126383 -1.812013 6 6 0 -2.440715 -0.021472 -0.032267 7 1 0 -3.377209 0.064005 -0.555402 8 1 0 -2.500320 0.221572 1.011650 9 1 0 -3.247200 -2.180602 0.827559 10 6 0 -2.337335 -2.070698 0.265525 11 6 0 -1.116542 -2.209585 0.899707 12 1 0 -2.426649 -2.339446 -0.769385 13 6 0 0.062070 -2.002395 0.196726 14 1 0 -1.086027 -2.163703 1.973520 15 1 0 0.103085 -2.274027 -0.842418 16 1 0 1.003565 -2.106145 0.709587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074202 0.000000 3 H 1.078044 1.802056 0.000000 4 C 1.389292 2.128616 2.133760 0.000000 5 H 2.120862 3.056808 2.439156 1.076421 0.000000 6 C 2.427715 2.723690 3.391393 1.386138 2.111932 7 H 3.387354 3.773576 4.254177 2.125398 2.417102 8 H 2.743174 2.602998 3.795107 2.143857 3.064470 9 H 4.035734 4.178840 4.999994 3.448407 4.003650 10 C 3.160964 3.471847 4.048415 2.675830 3.192465 11 C 2.707612 2.808816 3.515142 2.887839 3.584538 12 H 3.443513 4.027905 4.155536 2.762046 2.899443 13 C 2.067629 2.427548 2.512308 2.706107 3.233971 14 H 3.231065 2.958860 4.082905 3.578105 4.430174 15 H 2.419006 3.123198 2.581749 2.796910 2.951006 16 H 2.519384 2.598969 2.711505 3.519155 4.087890 6 7 8 9 10 6 C 0.000000 7 H 1.076103 0.000000 8 H 1.073493 1.802613 0.000000 9 H 2.459992 2.639648 2.522332 0.000000 10 C 2.073330 2.512412 2.416148 1.075089 0.000000 11 C 2.722103 3.520961 2.799624 2.132076 1.382683 12 H 2.432395 2.593439 3.120309 1.802434 1.072959 13 C 3.200066 4.082198 3.489408 3.373570 2.401363 14 H 3.232261 4.075247 2.935124 2.446258 2.119356 15 H 3.493031 4.202525 4.055033 3.744590 2.687848 16 H 4.093809 5.049844 4.217430 4.253054 3.370469 11 12 13 14 15 11 C 0.000000 12 H 2.125821 0.000000 13 C 1.387889 2.690854 0.000000 14 H 1.075226 3.058052 2.121591 0.000000 15 H 2.127590 2.531633 1.074842 3.058703 0.000000 16 H 2.131126 3.742747 1.077128 2.442793 1.802156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825327 1.333754 0.248628 2 1 0 -0.669761 1.395100 1.309734 3 1 0 -1.030633 2.285054 -0.215114 4 6 0 -1.395400 0.183804 -0.283130 5 1 0 -1.781785 0.226768 -1.286894 6 6 0 -1.167630 -1.069665 0.263052 7 1 0 -1.613688 -1.928971 -0.206653 8 1 0 -0.998212 -1.187083 1.316568 9 1 0 0.973479 -2.278338 0.183540 10 6 0 0.821633 -1.314392 -0.267643 11 6 0 1.409667 -0.194072 0.289951 12 1 0 0.652238 -1.348266 -1.326605 13 6 0 1.163852 1.062361 -0.245946 14 1 0 1.785339 -0.256303 1.295490 15 1 0 1.018829 1.156606 -1.306781 16 1 0 1.623422 1.924693 0.207246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5787223 3.9336158 2.4339845 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6384902564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618475739 A.U. after 14 cycles Convg = 0.3770D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000578506 -0.004584386 0.002022961 2 1 -0.000356878 -0.000290562 0.000087257 3 1 -0.001690780 -0.001551499 0.000436908 4 6 -0.001036784 0.004600997 0.000370526 5 1 0.000399719 -0.000164383 0.000269238 6 6 0.003980032 -0.004354455 -0.002254159 7 1 0.000137998 -0.001166974 0.000299022 8 1 0.002148754 0.001270669 -0.000399364 9 1 0.000153478 -0.002330228 0.000523260 10 6 -0.005481952 0.001468863 0.001763394 11 6 -0.000889518 0.001327547 -0.000942939 12 1 0.000201450 0.000326074 -0.000493305 13 6 0.002897004 0.003715777 -0.002060683 14 1 -0.000121302 -0.000160699 0.000249130 15 1 -0.000255315 -0.000178315 0.000611689 16 1 -0.000664412 0.002071573 -0.000482934 ------------------------------------------------------------------- Cartesian Forces: Max 0.005481952 RMS 0.001927705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006002032 RMS 0.002017809 Search for a saddle point. Step number 13 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 Eigenvalues --- -0.05938 -0.00045 0.01410 0.01701 0.01911 Eigenvalues --- 0.02282 0.02337 0.02569 0.02802 0.03060 Eigenvalues --- 0.03483 0.04308 0.05344 0.06062 0.07219 Eigenvalues --- 0.09478 0.10143 0.10933 0.11753 0.11952 Eigenvalues --- 0.12145 0.12242 0.13251 0.14540 0.15219 Eigenvalues --- 0.16573 0.21752 0.22675 0.32440 0.36178 Eigenvalues --- 0.37462 0.38662 0.39133 0.39287 0.39767 Eigenvalues --- 0.40163 0.40387 0.40427 0.41232 0.47190 Eigenvalues --- 0.49853 0.555351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01566 0.01056 0.14443 -0.11764 -0.37933 R6 R7 R8 R9 R10 1 -0.05399 -0.12721 0.04293 -0.05166 -0.14532 R11 R12 R13 R14 R15 1 0.00241 -0.12637 -0.11782 0.03995 0.00275 R16 R17 R18 R19 R20 1 -0.00516 0.53965 0.05148 0.03514 0.08106 R21 R22 R23 R24 R25 1 0.00142 -0.12932 -0.00516 0.14914 0.00147 R26 R27 A1 A2 A3 1 0.01204 0.00858 -0.01687 -0.09021 -0.07752 A4 A5 A6 A7 A8 1 -0.03371 0.04173 0.00141 0.01888 0.06565 A9 A10 A11 A12 A13 1 0.01734 0.02680 0.01765 0.05645 0.03560 A14 A15 A16 A17 A18 1 0.01007 -0.03470 -0.08904 -0.08548 -0.01592 D1 D2 D3 D4 D5 1 -0.17004 -0.13527 0.17925 0.21402 0.09140 D6 D7 D8 D9 D10 1 -0.13227 0.12002 -0.10365 0.08755 0.11691 D11 D12 D13 D14 D15 1 -0.12881 -0.09945 -0.12270 0.23558 -0.16051 D16 1 0.19777 RFO step: Lambda0=2.562224648D-05 Lambda=-1.59097838D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03009419 RMS(Int)= 0.00093896 Iteration 2 RMS(Cart)= 0.00105802 RMS(Int)= 0.00025958 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00025958 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02995 -0.00013 0.00000 0.00282 0.00305 2.03299 R2 2.03721 -0.00070 0.00000 -0.00418 -0.00442 2.03279 R3 2.62538 -0.00109 0.00000 0.00116 0.00120 2.62658 R4 5.11664 0.00168 0.00000 0.00650 0.00662 5.12326 R5 3.90725 -0.00097 0.00000 -0.02208 -0.02195 3.88530 R6 4.57126 0.00122 0.00000 0.01414 0.01421 4.58547 R7 4.76095 -0.00228 0.00000 -0.05874 -0.05890 4.70204 R8 5.30789 -0.00060 0.00000 0.04470 0.04428 5.35217 R9 4.58740 0.00050 0.00000 0.00951 0.00934 4.59674 R10 4.74757 -0.00195 0.00000 -0.04573 -0.04532 4.70225 R11 2.03414 -0.00028 0.00000 -0.00149 -0.00149 2.03265 R12 2.61942 -0.00410 0.00000 -0.00269 -0.00286 2.61656 R13 5.11380 -0.00151 0.00000 -0.00317 -0.00336 5.11044 R14 5.28539 -0.00211 0.00000 0.04012 0.04008 5.32548 R15 2.03354 -0.00036 0.00000 -0.00165 -0.00165 2.03189 R16 2.02861 0.00054 0.00000 0.00269 0.00240 2.03101 R17 3.91803 0.00366 0.00000 -0.02942 -0.02971 3.88831 R18 4.59656 -0.00192 0.00000 -0.03041 -0.03053 4.56603 R19 4.56586 0.00049 0.00000 0.03406 0.03441 4.60027 R20 5.29052 -0.00384 0.00000 -0.01896 -0.01863 5.27190 R21 2.03162 0.00038 0.00000 0.00125 0.00125 2.03288 R22 2.61289 0.00450 0.00000 0.00940 0.00935 2.62225 R23 2.02760 0.00140 0.00000 0.00322 0.00328 2.03088 R24 2.62273 0.00303 0.00000 0.00571 0.00601 2.62874 R25 2.03188 0.00024 0.00000 0.00202 0.00202 2.03390 R26 2.03116 -0.00062 0.00000 0.00016 0.00013 2.03129 R27 2.03548 0.00035 0.00000 -0.00087 -0.00078 2.03470 A1 1.98462 0.00061 0.00000 0.00022 0.00008 1.98469 A2 2.07691 0.00043 0.00000 0.00279 0.00272 2.07963 A3 2.08015 -0.00123 0.00000 -0.00816 -0.00805 2.07210 A4 2.06142 0.00105 0.00000 0.00012 0.00001 2.06143 A5 2.12970 -0.00438 0.00000 -0.02859 -0.02921 2.10049 A6 2.05162 0.00257 0.00000 0.01574 0.01530 2.06692 A7 2.07374 0.00114 0.00000 0.01247 0.01210 2.08583 A8 2.10778 -0.00272 0.00000 -0.04056 -0.04086 2.06692 A9 1.98935 0.00034 0.00000 0.00412 0.00369 1.99304 A10 2.09114 -0.00138 0.00000 -0.01615 -0.01644 2.07470 A11 1.99126 0.00056 0.00000 0.00334 0.00300 1.99426 A12 2.08373 -0.00074 0.00000 -0.00675 -0.00709 2.07663 A13 2.09725 0.00600 0.00000 0.02146 0.02169 2.11894 A14 2.07012 -0.00319 0.00000 -0.01438 -0.01446 2.05566 A15 2.06619 -0.00251 0.00000 -0.00699 -0.00710 2.05908 A16 2.07644 0.00047 0.00000 0.00069 0.00073 2.07717 A17 2.07914 -0.00047 0.00000 -0.00495 -0.00505 2.07409 A18 1.98518 -0.00035 0.00000 0.00032 0.00030 1.98549 D1 2.86633 0.00121 0.00000 -0.00722 -0.00773 2.85860 D2 -0.58450 -0.00110 0.00000 -0.05161 -0.05199 -0.63649 D3 0.30529 0.00138 0.00000 0.00230 0.00192 0.30721 D4 3.13765 -0.00093 0.00000 -0.04209 -0.04234 3.09531 D5 -3.11257 0.00217 0.00000 0.01896 0.01919 -3.09338 D6 0.54992 0.00470 0.00000 0.06896 0.06847 0.61839 D7 -0.27857 -0.00038 0.00000 -0.02777 -0.02781 -0.30638 D8 -2.89926 0.00216 0.00000 0.02223 0.02147 -2.87780 D9 -3.08444 -0.00228 0.00000 -0.02769 -0.02762 -3.11205 D10 -0.28130 -0.00179 0.00000 -0.02887 -0.02878 -0.31008 D11 0.58743 0.00082 0.00000 0.01223 0.01222 0.59966 D12 -2.89262 0.00131 0.00000 0.01104 0.01106 -2.88156 D13 -0.59189 -0.00083 0.00000 -0.04068 -0.04062 -0.63250 D14 3.13179 -0.00007 0.00000 -0.03347 -0.03334 3.09846 D15 2.88742 -0.00119 0.00000 -0.03807 -0.03807 2.84935 D16 0.32791 -0.00043 0.00000 -0.03086 -0.03079 0.29712 Item Value Threshold Converged? Maximum Force 0.006002 0.000450 NO RMS Force 0.002018 0.000300 NO Maximum Displacement 0.103948 0.001800 NO RMS Displacement 0.030288 0.001200 NO Predicted change in Energy=-8.128115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016041 0.040787 -0.134100 2 1 0 0.097309 0.341157 0.892694 3 1 0 0.872584 0.176008 -0.725035 4 6 0 -1.254737 0.182898 -0.748373 5 1 0 -1.296394 0.135404 -1.822150 6 6 0 -2.419704 -0.037420 -0.033182 7 1 0 -3.369194 0.032636 -0.532857 8 1 0 -2.445313 0.246562 1.003070 9 1 0 -3.257192 -2.228092 0.847627 10 6 0 -2.365339 -2.072344 0.266607 11 6 0 -1.130533 -2.211088 0.884285 12 1 0 -2.461728 -2.338115 -0.770237 13 6 0 0.055339 -1.987911 0.192207 14 1 0 -1.101175 -2.179246 1.959708 15 1 0 0.118021 -2.276512 -0.841339 16 1 0 0.989028 -2.068110 0.722406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075814 0.000000 3 H 1.075706 1.801492 0.000000 4 C 1.389926 2.132176 2.127460 0.000000 5 H 2.120794 3.058614 2.431003 1.075633 0.000000 6 C 2.407051 2.708491 3.370960 1.384625 2.119457 7 H 3.376790 3.760855 4.248549 2.130717 2.443223 8 H 2.690141 2.546774 3.741625 2.118744 3.051923 9 H 4.076354 4.225607 5.030707 3.517090 4.069220 10 C 3.185136 3.504513 4.064798 2.711040 3.221754 11 C 2.711114 2.832247 3.507223 2.900374 3.585850 12 H 3.470624 4.061097 4.176182 2.795141 2.929644 13 C 2.056012 2.432489 2.488326 2.704330 3.223860 14 H 3.238841 2.987861 4.080538 3.596806 4.438261 15 H 2.426528 3.139983 2.568608 2.818121 2.963089 16 H 2.488215 2.574632 2.672959 3.502101 4.068586 6 7 8 9 10 6 C 0.000000 7 H 1.075228 0.000000 8 H 1.074765 1.805102 0.000000 9 H 2.505245 2.651258 2.609066 0.000000 10 C 2.057606 2.465321 2.434358 1.075752 0.000000 11 C 2.688594 3.471915 2.789767 2.127043 1.387632 12 H 2.416239 2.549569 3.134556 1.806198 1.074696 13 C 3.159280 4.041751 3.450163 3.385281 2.423293 14 H 3.208980 4.031032 2.933668 2.426422 2.115687 15 H 3.479468 4.193804 4.042082 3.774521 2.726959 16 H 4.039068 4.998292 4.151045 4.251078 3.385196 11 12 13 14 15 11 C 0.000000 12 H 2.127360 0.000000 13 C 1.391069 2.717456 0.000000 14 H 1.076295 3.054332 2.120895 0.000000 15 H 2.130949 2.581463 1.074912 3.056430 0.000000 16 H 2.130536 3.769430 1.076717 2.431505 1.802050 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108370 1.113307 -0.247427 2 1 0 0.986359 1.212465 -1.311691 3 1 0 1.509091 1.992270 0.225849 4 6 0 1.418400 -0.132421 0.285431 5 1 0 1.794642 -0.173595 1.292274 6 6 0 0.876922 -1.282538 -0.263404 7 1 0 1.090196 -2.235397 0.186805 8 1 0 0.729212 -1.321245 -1.327266 9 1 0 -1.522480 -2.000019 -0.197499 10 6 0 -1.106646 -1.118910 0.258541 11 6 0 -1.415116 0.122761 -0.278695 12 1 0 -0.948071 -1.202999 1.318142 13 6 0 -0.879052 1.293646 0.247363 14 1 0 -1.806992 0.152494 -1.280673 15 1 0 -0.734797 1.369626 1.309838 16 1 0 -1.114423 2.231329 -0.226630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5821192 3.9403580 2.4349739 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6795736263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618848093 A.U. after 14 cycles Convg = 0.4222D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000736503 -0.002222417 0.000115338 2 1 -0.000741794 -0.001939457 -0.000578053 3 1 0.000486675 -0.000384012 0.000196113 4 6 0.001350982 -0.003340644 0.000095372 5 1 -0.000097695 -0.000181425 -0.000150411 6 6 -0.003111931 0.000124734 0.001067296 7 1 -0.000172756 0.001154572 -0.000143500 8 1 -0.000896409 -0.001968787 0.000058531 9 1 -0.000368111 0.001406131 -0.000456361 10 6 0.004046804 0.000929325 -0.000691349 11 6 0.000870780 0.001325731 0.000430387 12 1 -0.000328071 0.000609800 0.000418632 13 6 -0.000947860 0.002575257 -0.000035350 14 1 0.000239085 0.000271404 -0.000124658 15 1 -0.000493408 0.001510414 0.000068562 16 1 -0.000572794 0.000129375 -0.000270550 ------------------------------------------------------------------- Cartesian Forces: Max 0.004046804 RMS 0.001246233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003979172 RMS 0.001358002 Search for a saddle point. Step number 14 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 Eigenvalues --- -0.05944 0.00298 0.00986 0.01693 0.01917 Eigenvalues --- 0.02280 0.02334 0.02562 0.02819 0.03034 Eigenvalues --- 0.03478 0.04286 0.05321 0.06077 0.07603 Eigenvalues --- 0.09544 0.10177 0.10938 0.11761 0.12018 Eigenvalues --- 0.12215 0.12345 0.13258 0.14737 0.15240 Eigenvalues --- 0.16922 0.21688 0.25017 0.32413 0.36170 Eigenvalues --- 0.37521 0.38683 0.39133 0.39298 0.39758 Eigenvalues --- 0.40167 0.40401 0.40420 0.41255 0.47186 Eigenvalues --- 0.50156 0.571331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01529 0.01027 0.14571 -0.11671 -0.37605 R6 R7 R8 R9 R10 1 -0.05341 -0.11969 0.04063 -0.04920 -0.14063 R11 R12 R13 R14 R15 1 0.00204 -0.12781 -0.12034 0.03228 0.00227 R16 R17 R18 R19 R20 1 -0.00469 0.54922 0.05503 0.03831 0.07460 R21 R22 R23 R24 R25 1 0.00140 -0.12818 -0.00477 0.14968 0.00173 R26 R27 A1 A2 A3 1 0.01249 0.00801 -0.01747 -0.09038 -0.07872 A4 A5 A6 A7 A8 1 -0.03260 0.03847 0.00494 0.02495 0.06652 A9 A10 A11 A12 A13 1 0.02219 0.02717 0.02331 0.05806 0.03896 A14 A15 A16 A17 A18 1 0.00756 -0.03535 -0.09037 -0.08537 -0.01694 D1 D2 D3 D4 D5 1 -0.16373 -0.12919 0.18136 0.21590 0.09465 D6 D7 D8 D9 D10 1 -0.12729 0.12187 -0.10007 0.08512 0.11506 D11 D12 D13 D14 D15 1 -0.12702 -0.09708 -0.11987 0.23648 -0.15792 D16 1 0.19843 RFO step: Lambda0=1.964623472D-07 Lambda=-9.02247297D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02920913 RMS(Int)= 0.00038391 Iteration 2 RMS(Cart)= 0.00039139 RMS(Int)= 0.00005929 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 -0.00017 0.00000 -0.00335 -0.00331 2.02968 R2 2.03279 0.00048 0.00000 0.00097 0.00089 2.03368 R3 2.62658 0.00099 0.00000 -0.00247 -0.00237 2.62421 R4 5.12326 -0.00230 0.00000 -0.06293 -0.06299 5.06027 R5 3.88530 -0.00098 0.00000 -0.05696 -0.05697 3.82833 R6 4.58547 -0.00154 0.00000 -0.06652 -0.06651 4.51896 R7 4.70204 -0.00034 0.00000 -0.04287 -0.04277 4.65928 R8 5.35217 -0.00103 0.00000 -0.12554 -0.12567 5.22650 R9 4.59674 -0.00128 0.00000 -0.07749 -0.07750 4.51924 R10 4.70225 -0.00040 0.00000 -0.04408 -0.04395 4.65831 R11 2.03265 0.00016 0.00000 0.00015 0.00015 2.03281 R12 2.61656 0.00298 0.00000 0.00616 0.00616 2.62272 R13 5.11044 0.00002 0.00000 -0.05471 -0.05481 5.05563 R14 5.32548 0.00060 0.00000 -0.10536 -0.10543 5.22005 R15 2.03189 0.00029 0.00000 0.00103 0.00103 2.03292 R16 2.03101 -0.00024 0.00000 -0.00135 -0.00140 2.02961 R17 3.88831 -0.00296 0.00000 -0.05675 -0.05673 3.83158 R18 4.56603 0.00036 0.00000 -0.03150 -0.03151 4.53452 R19 4.60027 -0.00149 0.00000 -0.07831 -0.07821 4.52206 R20 5.27190 0.00211 0.00000 -0.02861 -0.02861 5.24328 R21 2.03288 -0.00014 0.00000 0.00017 0.00017 2.03305 R22 2.62225 -0.00292 0.00000 0.00230 0.00231 2.62456 R23 2.03088 -0.00071 0.00000 -0.00078 -0.00078 2.03010 R24 2.62874 -0.00150 0.00000 -0.00404 -0.00393 2.62481 R25 2.03390 -0.00011 0.00000 -0.00089 -0.00089 2.03301 R26 2.03129 0.00016 0.00000 -0.00185 -0.00184 2.02945 R27 2.03470 -0.00044 0.00000 -0.00039 -0.00045 2.03425 A1 1.98469 -0.00008 0.00000 0.00327 0.00320 1.98789 A2 2.07963 -0.00070 0.00000 -0.00363 -0.00364 2.07599 A3 2.07210 0.00073 0.00000 0.00700 0.00702 2.07912 A4 2.06143 -0.00087 0.00000 0.00307 0.00309 2.06452 A5 2.10049 0.00311 0.00000 0.00043 0.00040 2.10090 A6 2.06692 -0.00168 0.00000 -0.00139 -0.00142 2.06550 A7 2.08583 -0.00070 0.00000 -0.00508 -0.00508 2.08075 A8 2.06692 0.00145 0.00000 0.00698 0.00703 2.07394 A9 1.99304 -0.00012 0.00000 -0.00364 -0.00364 1.98940 A10 2.07470 0.00119 0.00000 0.00199 0.00197 2.07667 A11 1.99426 -0.00063 0.00000 -0.00526 -0.00529 1.98898 A12 2.07663 0.00061 0.00000 -0.00344 -0.00346 2.07317 A13 2.11894 -0.00398 0.00000 -0.01462 -0.01466 2.10428 A14 2.05566 0.00226 0.00000 0.00687 0.00682 2.06248 A15 2.05908 0.00150 0.00000 0.00416 0.00415 2.06323 A16 2.07717 -0.00053 0.00000 -0.00315 -0.00315 2.07401 A17 2.07409 0.00016 0.00000 0.00559 0.00561 2.07970 A18 1.98549 0.00048 0.00000 0.00239 0.00235 1.98784 D1 2.85860 -0.00084 0.00000 0.02522 0.02515 2.88375 D2 -0.63649 0.00055 0.00000 0.03156 0.03143 -0.60506 D3 0.30721 -0.00073 0.00000 0.01206 0.01198 0.31920 D4 3.09531 0.00066 0.00000 0.01840 0.01826 3.11357 D5 -3.09338 -0.00172 0.00000 -0.00807 -0.00804 -3.10142 D6 0.61839 -0.00287 0.00000 -0.00366 -0.00369 0.61469 D7 -0.30638 -0.00017 0.00000 -0.00082 -0.00086 -0.30724 D8 -2.87780 -0.00132 0.00000 0.00359 0.00349 -2.87431 D9 -3.11205 0.00146 0.00000 0.00955 0.00959 -3.10246 D10 -0.31008 0.00106 0.00000 -0.00142 -0.00145 -0.31153 D11 0.59966 -0.00054 0.00000 0.02387 0.02391 0.62356 D12 -2.88156 -0.00094 0.00000 0.01290 0.01287 -2.86869 D13 -0.63250 0.00049 0.00000 0.02702 0.02695 -0.60556 D14 3.09846 0.00013 0.00000 0.01743 0.01733 3.11579 D15 2.84935 0.00076 0.00000 0.03751 0.03749 2.88684 D16 0.29712 0.00040 0.00000 0.02793 0.02787 0.32500 Item Value Threshold Converged? Maximum Force 0.003979 0.000450 NO RMS Force 0.001358 0.000300 NO Maximum Displacement 0.081076 0.001800 NO RMS Displacement 0.029089 0.001200 NO Predicted change in Energy=-4.822232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018671 0.024541 -0.121115 2 1 0 0.073031 0.298254 0.913429 3 1 0 0.880606 0.174140 -0.693027 4 6 0 -1.249718 0.167561 -0.747592 5 1 0 -1.282818 0.126216 -1.822002 6 6 0 -2.425264 -0.051890 -0.043208 7 1 0 -3.367485 0.027634 -0.556226 8 1 0 -2.467631 0.226542 0.993232 9 1 0 -3.249361 -2.193542 0.858453 10 6 0 -2.356741 -2.053253 0.274516 11 6 0 -1.120182 -2.196750 0.890346 12 1 0 -2.458738 -2.343260 -0.754841 13 6 0 0.052708 -1.977660 0.179277 14 1 0 -1.079545 -2.152619 1.964495 15 1 0 0.086562 -2.247445 -0.859671 16 1 0 0.998174 -2.071854 0.685268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074062 0.000000 3 H 1.076180 1.802299 0.000000 4 C 1.388670 2.127378 2.131033 0.000000 5 H 2.121656 3.057860 2.440755 1.075715 0.000000 6 C 2.409067 2.698006 3.376705 1.387885 2.121559 7 H 3.376965 3.751037 4.252818 2.130995 2.440850 8 H 2.698144 2.542927 3.749255 2.125385 3.056042 9 H 4.039407 4.153356 5.006960 3.486082 4.053815 10 C 3.152828 3.441161 4.046954 2.683696 3.209172 11 C 2.677782 2.765743 3.483008 2.879165 3.574836 12 H 3.458615 4.021266 4.182385 2.786756 2.935973 13 C 2.025867 2.391479 2.465070 2.675327 3.196098 14 H 3.196130 2.905159 4.039607 3.573180 4.424022 15 H 2.391330 3.102362 2.553889 2.762329 2.904402 16 H 2.465583 2.554478 2.637804 3.481535 4.039906 6 7 8 9 10 6 C 0.000000 7 H 1.075775 0.000000 8 H 1.074024 1.802809 0.000000 9 H 2.465523 2.636075 2.546777 0.000000 10 C 2.027584 2.458012 2.392971 1.075842 0.000000 11 C 2.678655 3.477187 2.774626 2.129421 1.388855 12 H 2.399567 2.546843 3.108009 1.802836 1.074282 13 C 3.146178 4.032355 3.445742 3.378099 2.412516 14 H 3.202326 4.042549 2.920709 2.435797 2.120644 15 H 3.434581 4.147108 4.009709 3.752765 2.700708 16 H 4.041146 5.000813 4.170044 4.252806 3.380017 11 12 13 14 15 11 C 0.000000 12 H 2.125991 0.000000 13 C 1.388989 2.704367 0.000000 14 H 1.075823 3.055046 2.121229 0.000000 15 H 2.126349 2.549259 1.073939 3.056912 0.000000 16 H 2.131920 3.754705 1.076478 2.441282 1.802416 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020417 -1.171159 -0.261401 2 1 0 -0.857536 -1.240169 -1.320796 3 1 0 -1.378494 -2.082609 0.184920 4 6 0 -1.411833 0.046018 0.280521 5 1 0 -1.803181 0.055684 1.282477 6 6 0 -0.939105 1.236523 -0.253754 7 1 0 -1.224622 2.167383 0.203708 8 1 0 -0.780900 1.301594 -1.314067 9 1 0 1.377558 2.079026 -0.208293 10 6 0 1.023160 1.173965 0.252902 11 6 0 1.410808 -0.048955 -0.279182 12 1 0 0.877204 1.253373 1.314257 13 6 0 0.935719 -1.236950 0.261417 14 1 0 1.799560 -0.066160 -1.282163 15 1 0 0.768515 -1.293561 1.320748 16 1 0 1.231908 -2.171214 -0.183810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5940171 4.0230947 2.4699361 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7039181335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619284340 A.U. after 14 cycles Convg = 0.3797D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000552447 -0.000865026 0.000104866 2 1 0.000012788 0.000670666 -0.000160781 3 1 -0.000137232 -0.000354925 0.000100778 4 6 0.000088266 0.000678109 0.000125646 5 1 0.000018131 0.000044235 -0.000016492 6 6 -0.000930317 -0.001072132 0.000256815 7 1 0.000008331 0.000403995 -0.000029630 8 1 -0.000265430 0.000271626 -0.000030226 9 1 -0.000149882 0.000207962 -0.000122119 10 6 0.000887190 0.000111347 -0.000101862 11 6 0.000065573 -0.000416962 0.000077830 12 1 -0.000235976 0.000320034 0.000009187 13 6 0.000179283 0.000420093 -0.000167711 14 1 0.000122339 -0.000160671 0.000046907 15 1 0.000216088 -0.000666965 0.000011154 16 1 -0.000431601 0.000408614 -0.000104359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072132 RMS 0.000380237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000856999 RMS 0.000300371 Search for a saddle point. Step number 15 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 Eigenvalues --- -0.05959 0.00925 0.01388 0.01773 0.01922 Eigenvalues --- 0.02282 0.02346 0.02578 0.02865 0.03013 Eigenvalues --- 0.03436 0.04287 0.05317 0.06141 0.07698 Eigenvalues --- 0.09562 0.10259 0.10938 0.11757 0.12019 Eigenvalues --- 0.12223 0.12520 0.13282 0.14755 0.15204 Eigenvalues --- 0.16994 0.21800 0.25809 0.32453 0.36204 Eigenvalues --- 0.37511 0.38756 0.39131 0.39304 0.39752 Eigenvalues --- 0.40218 0.40422 0.40435 0.41280 0.47227 Eigenvalues --- 0.50469 0.575251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01532 0.01031 0.14566 -0.11500 -0.36916 R6 R7 R8 R9 R10 1 -0.05180 -0.11761 0.03241 -0.04862 -0.13726 R11 R12 R13 R14 R15 1 0.00190 -0.13034 -0.12031 0.02368 0.00204 R16 R17 R18 R19 R20 1 -0.00481 0.55887 0.06100 0.03891 0.06488 R21 R22 R23 R24 R25 1 0.00106 -0.12852 -0.00522 0.14988 0.00162 R26 R27 A1 A2 A3 1 0.01264 0.00862 -0.01574 -0.08587 -0.07570 A4 A5 A6 A7 A8 1 -0.03124 0.03699 0.00652 0.02825 0.06771 A9 A10 A11 A12 A13 1 0.02366 0.02861 0.02727 0.05784 0.04125 A14 A15 A16 A17 A18 1 0.00684 -0.03498 -0.08745 -0.08198 -0.01567 D1 D2 D3 D4 D5 1 -0.15938 -0.11903 0.17734 0.21769 0.09486 D6 D7 D8 D9 D10 1 -0.13743 0.12788 -0.10441 0.08344 0.11791 D11 D12 D13 D14 D15 1 -0.13403 -0.09957 -0.11138 0.23763 -0.15407 D16 1 0.19494 RFO step: Lambda0=7.782033944D-09 Lambda=-7.97039286D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00927346 RMS(Int)= 0.00005419 Iteration 2 RMS(Cart)= 0.00004602 RMS(Int)= 0.00001386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02968 -0.00006 0.00000 0.00034 0.00035 2.03003 R2 2.03368 -0.00009 0.00000 -0.00039 -0.00041 2.03328 R3 2.62421 0.00020 0.00000 0.00121 0.00123 2.62544 R4 5.06027 -0.00033 0.00000 -0.00237 -0.00241 5.05786 R5 3.82833 -0.00023 0.00000 -0.01061 -0.01059 3.81774 R6 4.51896 -0.00011 0.00000 0.00159 0.00158 4.52054 R7 4.65928 -0.00029 0.00000 -0.01616 -0.01613 4.64314 R8 5.22650 0.00028 0.00000 0.02116 0.02116 5.24766 R9 4.51924 0.00001 0.00000 0.00206 0.00206 4.52130 R10 4.65831 -0.00022 0.00000 -0.01510 -0.01507 4.64323 R11 2.03281 0.00001 0.00000 0.00028 0.00028 2.03309 R12 2.62272 0.00086 0.00000 0.00279 0.00280 2.62552 R13 5.05563 0.00015 0.00000 0.00286 0.00283 5.05847 R14 5.22005 0.00067 0.00000 0.02768 0.02766 5.24771 R15 2.03292 0.00004 0.00000 0.00042 0.00042 2.03334 R16 2.02961 -0.00011 0.00000 0.00039 0.00039 2.03000 R17 3.83158 -0.00058 0.00000 -0.01288 -0.01286 3.81871 R18 4.53452 -0.00011 0.00000 -0.01445 -0.01444 4.52008 R19 4.52206 -0.00004 0.00000 -0.00046 -0.00046 4.52160 R20 5.24328 0.00066 0.00000 0.00533 0.00534 5.24862 R21 2.03305 0.00003 0.00000 0.00033 0.00033 2.03337 R22 2.62456 -0.00040 0.00000 0.00069 0.00069 2.62525 R23 2.03010 -0.00001 0.00000 -0.00006 -0.00006 2.03004 R24 2.62481 -0.00025 0.00000 0.00055 0.00057 2.62538 R25 2.03301 0.00004 0.00000 0.00007 0.00007 2.03308 R26 2.02945 0.00004 0.00000 0.00060 0.00060 2.03005 R27 2.03425 -0.00029 0.00000 -0.00102 -0.00103 2.03322 A1 1.98789 0.00009 0.00000 -0.00117 -0.00119 1.98670 A2 2.07599 -0.00035 0.00000 -0.00183 -0.00185 2.07414 A3 2.07912 0.00010 0.00000 -0.00209 -0.00209 2.07702 A4 2.06452 -0.00024 0.00000 -0.00178 -0.00178 2.06274 A5 2.10090 0.00070 0.00000 0.00267 0.00265 2.10355 A6 2.06550 -0.00040 0.00000 -0.00296 -0.00297 2.06253 A7 2.08075 -0.00021 0.00000 -0.00415 -0.00417 2.07658 A8 2.07394 0.00010 0.00000 0.00089 0.00086 2.07481 A9 1.98940 0.00003 0.00000 -0.00289 -0.00291 1.98648 A10 2.07667 0.00021 0.00000 0.00069 0.00069 2.07736 A11 1.98898 -0.00028 0.00000 -0.00267 -0.00267 1.98631 A12 2.07317 0.00034 0.00000 0.00225 0.00226 2.07542 A13 2.10428 -0.00064 0.00000 -0.00124 -0.00125 2.10302 A14 2.06248 0.00040 0.00000 0.00053 0.00053 2.06301 A15 2.06323 0.00021 0.00000 -0.00029 -0.00029 2.06294 A16 2.07401 -0.00017 0.00000 0.00054 0.00054 2.07455 A17 2.07970 -0.00006 0.00000 -0.00264 -0.00264 2.07706 A18 1.98784 0.00017 0.00000 -0.00113 -0.00115 1.98670 D1 2.88375 -0.00043 0.00000 -0.01325 -0.01324 2.87051 D2 -0.60506 -0.00032 0.00000 -0.02050 -0.02051 -0.62558 D3 0.31920 -0.00017 0.00000 -0.00336 -0.00337 0.31582 D4 3.11357 -0.00006 0.00000 -0.01061 -0.01064 3.10293 D5 -3.10142 -0.00042 0.00000 -0.00186 -0.00185 -3.10327 D6 0.61469 -0.00028 0.00000 0.01060 0.01060 0.62529 D7 -0.30724 -0.00028 0.00000 -0.00889 -0.00889 -0.31613 D8 -2.87431 -0.00014 0.00000 0.00357 0.00356 -2.87075 D9 -3.10246 0.00025 0.00000 0.00010 0.00011 -3.10235 D10 -0.31153 0.00019 0.00000 -0.00312 -0.00313 -0.31466 D11 0.62356 -0.00017 0.00000 0.00047 0.00047 0.62404 D12 -2.86869 -0.00023 0.00000 -0.00275 -0.00277 -2.87145 D13 -0.60556 -0.00018 0.00000 -0.01913 -0.01915 -0.62470 D14 3.11579 -0.00012 0.00000 -0.01276 -0.01278 3.10300 D15 2.88684 -0.00015 0.00000 -0.01606 -0.01607 2.87077 D16 0.32500 -0.00010 0.00000 -0.00969 -0.00970 0.31529 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.021069 0.001800 NO RMS Displacement 0.009280 0.001200 NO Predicted change in Energy=-4.001717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018095 0.019535 -0.124595 2 1 0 0.082041 0.304477 0.906319 3 1 0 0.877003 0.163015 -0.704175 4 6 0 -1.252776 0.168068 -0.744043 5 1 0 -1.290474 0.127130 -1.818467 6 6 0 -2.428124 -0.054664 -0.037442 7 1 0 -3.369638 0.032693 -0.550955 8 1 0 -2.471522 0.225399 0.998731 9 1 0 -3.250093 -2.193408 0.849049 10 6 0 -2.354610 -2.050593 0.269807 11 6 0 -1.120171 -2.198683 0.889619 12 1 0 -2.455366 -2.334230 -0.761411 13 6 0 0.054894 -1.975882 0.182713 14 1 0 -1.082574 -2.157929 1.964049 15 1 0 0.097711 -2.255926 -0.853517 16 1 0 0.996722 -2.062390 0.695651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074246 0.000000 3 H 1.075964 1.801573 0.000000 4 C 1.389321 2.126979 2.130158 0.000000 5 H 2.121256 3.056095 2.437395 1.075865 0.000000 6 C 2.412745 2.705660 3.378725 1.389366 2.121167 7 H 3.378579 3.756542 4.251402 2.129956 2.436889 8 H 2.706205 2.556458 3.757179 2.127413 3.056327 9 H 4.036200 4.164832 4.999815 3.479049 4.042356 10 C 3.146471 3.448009 4.036337 2.676636 3.199336 11 C 2.676507 2.776941 3.479439 2.878878 3.573813 12 H 3.447613 4.022752 4.164636 2.776332 2.921067 13 C 2.020260 2.392567 2.457094 2.676826 3.199593 14 H 3.199515 2.922081 4.043035 3.573931 4.424041 15 H 2.392167 3.106917 2.545757 2.776968 2.921839 16 H 2.457045 2.546189 2.631781 3.479641 4.043026 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074231 1.801464 0.000000 9 H 2.456771 2.632457 2.545428 0.000000 10 C 2.020776 2.458458 2.392726 1.076015 0.000000 11 C 2.677125 3.480574 2.777450 2.130315 1.389221 12 H 2.391923 2.546078 3.106455 1.801389 1.074250 13 C 3.147209 4.037334 3.448811 3.378500 2.412235 14 H 3.200030 4.044098 2.922545 2.437750 2.121332 15 H 3.448388 4.165554 4.023526 3.756386 2.705162 16 H 4.037073 5.000850 4.165880 4.251604 3.378300 11 12 13 14 15 11 C 0.000000 12 H 2.127679 0.000000 13 C 1.389293 2.705770 0.000000 14 H 1.075860 3.056758 2.121351 0.000000 15 H 2.127214 2.555938 1.074259 3.056363 0.000000 16 H 2.130126 3.756839 1.075932 2.437505 1.801555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971591 -1.210430 0.256671 2 1 0 0.817680 -1.281313 1.317469 3 1 0 1.291540 -2.131304 -0.198657 4 6 0 1.412335 -0.006037 -0.277554 5 1 0 1.804176 -0.007669 -1.279524 6 6 0 0.982426 1.202291 0.256729 7 1 0 1.311157 2.120053 -0.198708 8 1 0 0.828712 1.275121 1.317408 9 1 0 -1.291155 2.131349 0.198371 10 6 0 -0.971968 1.210127 -0.256906 11 6 0 -1.412440 0.005974 0.277825 12 1 0 -0.816712 1.281572 -1.317473 13 6 0 -0.982332 -1.202086 -0.256716 14 1 0 -1.804447 0.007713 1.279724 15 1 0 -0.828551 -1.274339 -1.317453 16 1 0 -1.310072 -2.120213 0.198541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903185 4.0336888 2.4715407 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7549307648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322143 A.U. after 12 cycles Convg = 0.7575D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080284 -0.000002262 0.000062637 2 1 0.000055756 -0.000038849 0.000012384 3 1 0.000017216 0.000002488 -0.000003121 4 6 -0.000113964 -0.000014781 -0.000031287 5 1 0.000004553 0.000000396 0.000000006 6 6 0.000225692 0.000168735 -0.000088067 7 1 -0.000018860 -0.000092949 0.000021360 8 1 0.000010296 -0.000033231 0.000017567 9 1 0.000036090 -0.000044009 0.000014228 10 6 -0.000121492 0.000064243 0.000042562 11 6 -0.000089103 -0.000071359 -0.000039991 12 1 0.000062651 -0.000048284 0.000029804 13 6 -0.000040899 0.000102187 -0.000043791 14 1 -0.000012580 0.000013909 -0.000017644 15 1 0.000022839 -0.000001127 0.000015869 16 1 0.000042089 -0.000005107 0.000007484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225692 RMS 0.000063087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000171118 RMS 0.000051486 Search for a saddle point. Step number 16 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 Eigenvalues --- -0.06380 0.00943 0.01306 0.01603 0.01898 Eigenvalues --- 0.02268 0.02299 0.02581 0.02743 0.03063 Eigenvalues --- 0.03486 0.04532 0.05306 0.06430 0.07729 Eigenvalues --- 0.09610 0.10454 0.10930 0.11747 0.12068 Eigenvalues --- 0.12353 0.12895 0.13300 0.14823 0.15199 Eigenvalues --- 0.17052 0.21810 0.27310 0.32481 0.36189 Eigenvalues --- 0.37495 0.38777 0.39131 0.39321 0.39753 Eigenvalues --- 0.40250 0.40422 0.40457 0.41296 0.47225 Eigenvalues --- 0.50538 0.579371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01445 0.00886 0.14980 -0.11389 -0.36300 R6 R7 R8 R9 R10 1 -0.05289 -0.15601 0.02825 -0.05091 -0.16892 R11 R12 R13 R14 R15 1 0.00198 -0.13161 -0.11809 0.02104 0.00256 R16 R17 R18 R19 R20 1 -0.00247 0.57540 0.07107 0.06393 0.08824 R21 R22 R23 R24 R25 1 -0.00032 -0.13153 -0.00801 0.14923 0.00102 R26 R27 A1 A2 A3 1 0.01204 0.00384 -0.01360 -0.08008 -0.07043 A4 A5 A6 A7 A8 1 -0.02900 0.03411 0.00826 0.03499 0.07765 A9 A10 A11 A12 A13 1 0.01400 0.03118 0.03025 0.05512 0.04237 A14 A15 A16 A17 A18 1 0.00618 -0.03363 -0.08175 -0.07906 -0.00928 D1 D2 D3 D4 D5 1 -0.14709 -0.10370 0.15745 0.20083 0.09579 D6 D7 D8 D9 D10 1 -0.14040 0.13178 -0.10441 0.08219 0.12213 D11 D12 D13 D14 D15 1 -0.14202 -0.10208 -0.10290 0.21176 -0.15072 D16 1 0.16394 RFO step: Lambda0=4.582821039D-08 Lambda=-7.60842683D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042437 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00001 0.00000 0.00001 0.00001 2.03004 R2 2.03328 0.00003 0.00000 0.00006 0.00006 2.03334 R3 2.62544 0.00001 0.00000 -0.00006 -0.00006 2.62538 R4 5.05786 0.00005 0.00000 0.00044 0.00044 5.05830 R5 3.81774 -0.00001 0.00000 0.00027 0.00027 3.81801 R6 4.52054 0.00002 0.00000 0.00018 0.00018 4.52073 R7 4.64314 -0.00001 0.00000 0.00006 0.00006 4.64320 R8 5.24766 0.00002 0.00000 0.00000 0.00000 5.24765 R9 4.52130 -0.00001 0.00000 -0.00051 -0.00051 4.52079 R10 4.64323 -0.00002 0.00000 -0.00008 -0.00008 4.64316 R11 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03307 R12 2.62552 -0.00017 0.00000 -0.00021 -0.00021 2.62531 R13 5.05847 -0.00003 0.00000 -0.00018 -0.00018 5.05829 R14 5.24771 -0.00004 0.00000 -0.00021 -0.00021 5.24750 R15 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R16 2.03000 0.00003 0.00000 0.00005 0.00005 2.03005 R17 3.81871 0.00008 0.00000 -0.00050 -0.00050 3.81822 R18 4.52008 0.00001 0.00000 0.00077 0.00077 4.52084 R19 4.52160 0.00001 0.00000 -0.00057 -0.00057 4.52102 R20 5.24862 -0.00009 0.00000 -0.00080 -0.00080 5.24782 R21 2.03337 -0.00002 0.00000 -0.00005 -0.00005 2.03332 R22 2.62525 0.00000 0.00000 0.00004 0.00004 2.62529 R23 2.03004 -0.00003 0.00000 -0.00004 -0.00004 2.02999 R24 2.62538 0.00005 0.00000 -0.00003 -0.00003 2.62536 R25 2.03308 -0.00002 0.00000 -0.00003 -0.00003 2.03305 R26 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R27 2.03322 0.00005 0.00000 0.00010 0.00010 2.03332 A1 1.98670 -0.00004 0.00000 -0.00023 -0.00023 1.98646 A2 2.07414 0.00009 0.00000 0.00065 0.00065 2.07479 A3 2.07702 -0.00003 0.00000 0.00006 0.00006 2.07708 A4 2.06274 0.00004 0.00000 0.00005 0.00005 2.06279 A5 2.10355 -0.00013 0.00000 -0.00040 -0.00040 2.10315 A6 2.06253 0.00008 0.00000 0.00030 0.00030 2.06283 A7 2.07658 0.00007 0.00000 0.00059 0.00059 2.07717 A8 2.07481 0.00001 0.00000 0.00001 0.00001 2.07482 A9 1.98648 -0.00004 0.00000 -0.00002 -0.00002 1.98646 A10 2.07736 -0.00003 0.00000 -0.00024 -0.00024 2.07712 A11 1.98631 0.00006 0.00000 0.00026 0.00026 1.98657 A12 2.07542 -0.00009 0.00000 -0.00075 -0.00075 2.07467 A13 2.10302 0.00009 0.00000 0.00006 0.00006 2.10308 A14 2.06301 -0.00006 0.00000 -0.00013 -0.00013 2.06288 A15 2.06294 -0.00003 0.00000 -0.00008 -0.00008 2.06286 A16 2.07455 0.00004 0.00000 0.00017 0.00017 2.07472 A17 2.07706 -0.00001 0.00000 0.00005 0.00005 2.07710 A18 1.98670 -0.00004 0.00000 -0.00019 -0.00019 1.98651 D1 2.87051 0.00006 0.00000 0.00063 0.00063 2.87113 D2 -0.62558 0.00002 0.00000 0.00055 0.00055 -0.62503 D3 0.31582 0.00003 0.00000 -0.00016 -0.00016 0.31566 D4 3.10293 -0.00001 0.00000 -0.00024 -0.00024 3.10269 D5 -3.10327 0.00011 0.00000 0.00081 0.00081 -3.10246 D6 0.62529 0.00005 0.00000 -0.00025 -0.00025 0.62504 D7 -0.31613 0.00006 0.00000 0.00068 0.00068 -0.31544 D8 -2.87075 0.00001 0.00000 -0.00038 -0.00038 -2.87113 D9 -3.10235 -0.00004 0.00000 -0.00035 -0.00035 -3.10271 D10 -0.31466 -0.00006 0.00000 -0.00083 -0.00083 -0.31549 D11 0.62404 0.00005 0.00000 0.00091 0.00091 0.62494 D12 -2.87145 0.00004 0.00000 0.00043 0.00043 -2.87103 D13 -0.62470 -0.00003 0.00000 -0.00031 -0.00031 -0.62501 D14 3.10300 -0.00001 0.00000 -0.00029 -0.00029 3.10271 D15 2.87077 -0.00002 0.00000 0.00019 0.00019 2.87096 D16 0.31529 0.00001 0.00000 0.00020 0.00020 0.31549 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001871 0.001800 NO RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-3.575041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018162 0.019833 -0.124575 2 1 0 0.082310 0.304252 0.906456 3 1 0 0.877103 0.163046 -0.704025 4 6 0 -1.252703 0.168230 -0.744261 5 1 0 -1.290264 0.127083 -1.818671 6 6 0 -2.427785 -0.054559 -0.037456 7 1 0 -3.369686 0.031703 -0.550441 8 1 0 -2.470957 0.225431 0.998771 9 1 0 -3.250237 -2.193528 0.849103 10 6 0 -2.354937 -2.050254 0.269743 11 6 0 -1.120463 -2.198634 0.889462 12 1 0 -2.455201 -2.334585 -0.761309 13 6 0 0.054620 -1.975751 0.182640 14 1 0 -1.082888 -2.157725 1.963873 15 1 0 0.097685 -2.255698 -0.853593 16 1 0 0.996494 -2.062231 0.695613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074250 0.000000 3 H 1.075998 1.801468 0.000000 4 C 1.389290 2.127353 2.130193 0.000000 5 H 2.121251 3.056414 2.437459 1.075853 0.000000 6 C 2.412345 2.705604 3.378454 1.389254 2.121244 7 H 3.378493 3.756741 4.251594 2.130216 2.437520 8 H 2.705620 2.556151 3.756716 2.127340 3.056418 9 H 4.036499 4.165101 5.000058 3.479490 4.042741 10 C 3.146628 3.448083 4.036459 2.676714 3.199344 11 C 2.676739 2.776938 3.479511 2.878990 3.573762 12 H 3.447879 4.022917 4.164815 2.776756 2.921456 13 C 2.020405 2.392298 2.457052 2.676733 3.199355 14 H 3.199533 2.921839 4.042922 3.573919 4.423911 15 H 2.392265 3.106663 2.545621 2.776856 2.921545 16 H 2.457076 2.545668 2.631557 3.479523 4.042769 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074255 1.801471 0.000000 9 H 2.457153 2.631472 2.545788 0.000000 10 C 2.020514 2.457023 2.392422 1.075987 0.000000 11 C 2.676813 3.479472 2.777026 2.130163 1.389243 12 H 2.392328 2.545598 3.106736 1.801501 1.074227 13 C 3.146706 4.036478 3.448161 3.378414 2.412282 14 H 3.199589 4.042872 2.921915 2.437498 2.121258 15 H 3.448056 4.164945 4.023080 3.756543 2.705447 16 H 4.036561 5.000073 4.165155 4.251532 3.378402 11 12 13 14 15 11 C 0.000000 12 H 2.127217 0.000000 13 C 1.389278 2.705366 0.000000 14 H 1.075846 3.056327 2.121280 0.000000 15 H 2.127294 2.555770 1.074246 3.056381 0.000000 16 H 2.130185 3.756460 1.075986 2.437506 1.801479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976652 1.206466 -0.256765 2 1 0 0.822507 1.278317 -1.317468 3 1 0 1.300038 2.126170 0.198578 4 6 0 1.412444 0.000417 0.277705 5 1 0 1.804070 0.000557 1.279747 6 6 0 0.977480 -1.205879 -0.256787 7 1 0 1.301267 -2.125424 0.198592 8 1 0 0.823388 -1.277834 -1.317495 9 1 0 -1.300079 -2.126163 -0.198451 10 6 0 -0.976675 -1.206425 0.256785 11 6 0 -1.412461 -0.000444 -0.277721 12 1 0 -0.822450 -1.278065 1.317467 13 6 0 -0.977405 1.205857 0.256748 14 1 0 -1.804305 -0.000577 -1.279671 15 1 0 -0.823267 1.277705 1.317448 16 1 0 -1.301384 2.125369 -0.198533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907175 4.0337768 2.4717210 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7606790561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322469 A.U. after 13 cycles Convg = 0.7418D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007495 -0.000016194 -0.000000004 2 1 -0.000007967 -0.000000784 -0.000005668 3 1 -0.000005839 0.000003360 -0.000001409 4 6 -0.000002412 0.000005553 0.000006561 5 1 -0.000001834 0.000003437 0.000001972 6 6 -0.000006772 -0.000000193 -0.000004088 7 1 0.000009827 0.000011817 -0.000006222 8 1 0.000009249 -0.000010694 -0.000008561 9 1 -0.000002546 -0.000002696 0.000000196 10 6 0.000003726 -0.000012820 0.000021070 11 6 -0.000000803 -0.000007469 0.000001845 12 1 -0.000010380 0.000004751 -0.000009996 13 6 0.000004354 0.000021512 -0.000003750 14 1 0.000000256 0.000004329 0.000001434 15 1 0.000000661 0.000001175 0.000002924 16 1 0.000002984 -0.000005085 0.000003697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021512 RMS 0.000007462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035306 RMS 0.000008378 Search for a saddle point. Step number 17 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 Eigenvalues --- -0.06230 0.00932 0.01203 0.01522 0.01865 Eigenvalues --- 0.02149 0.02272 0.02575 0.02691 0.02833 Eigenvalues --- 0.03243 0.04525 0.05313 0.06477 0.07941 Eigenvalues --- 0.09645 0.10533 0.10925 0.11744 0.12104 Eigenvalues --- 0.12371 0.13293 0.13762 0.14824 0.15232 Eigenvalues --- 0.17095 0.21800 0.27384 0.32535 0.36195 Eigenvalues --- 0.37536 0.38794 0.39133 0.39325 0.39761 Eigenvalues --- 0.40251 0.40421 0.40453 0.41333 0.47227 Eigenvalues --- 0.50473 0.582241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01392 0.00827 0.14806 -0.10504 -0.35782 R6 R7 R8 R9 R10 1 -0.04676 -0.18429 0.02254 -0.06653 -0.19476 R11 R12 R13 R14 R15 1 0.00190 -0.13171 -0.12089 0.02145 0.00251 R16 R17 R18 R19 R20 1 -0.00189 0.58081 0.11353 0.06369 0.08179 R21 R22 R23 R24 R25 1 -0.00151 -0.13162 -0.00861 0.14684 0.00066 R26 R27 A1 A2 A3 1 0.01216 0.00180 -0.01140 -0.07163 -0.06254 A4 A5 A6 A7 A8 1 -0.02680 0.03232 0.00991 0.04548 0.08481 A9 A10 A11 A12 A13 1 0.01462 0.03092 0.03340 0.04048 0.03368 A14 A15 A16 A17 A18 1 0.00808 -0.03097 -0.08196 -0.07361 -0.00613 D1 D2 D3 D4 D5 1 -0.13184 -0.08166 0.13865 0.18884 0.10703 D6 D7 D8 D9 D10 1 -0.16348 0.14993 -0.12058 0.07788 0.10539 D11 D12 D13 D14 D15 1 -0.12509 -0.09758 -0.10956 0.18879 -0.14481 D16 1 0.15354 RFO step: Lambda0=7.003854940D-09 Lambda=-3.13342458D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014564 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.62538 -0.00001 0.00000 -0.00004 -0.00004 2.62533 R4 5.05830 0.00001 0.00000 0.00006 0.00006 5.05836 R5 3.81801 -0.00001 0.00000 0.00003 0.00003 3.81804 R6 4.52073 0.00000 0.00000 0.00001 0.00001 4.52073 R7 4.64320 0.00000 0.00000 0.00011 0.00011 4.64331 R8 5.24765 -0.00001 0.00000 -0.00015 -0.00015 5.24750 R9 4.52079 0.00000 0.00000 -0.00012 -0.00012 4.52067 R10 4.64316 0.00000 0.00000 0.00016 0.00016 4.64331 R11 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R12 2.62531 -0.00001 0.00000 0.00003 0.00003 2.62534 R13 5.05829 0.00000 0.00000 0.00002 0.00002 5.05832 R14 5.24750 0.00000 0.00000 0.00001 0.00001 5.24751 R15 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03333 R16 2.03005 0.00000 0.00000 -0.00004 -0.00004 2.03001 R17 3.81822 0.00004 0.00000 -0.00015 -0.00015 3.81807 R18 4.52084 -0.00001 0.00000 -0.00005 -0.00005 4.52080 R19 4.52102 -0.00002 0.00000 -0.00052 -0.00052 4.52050 R20 5.24782 0.00000 0.00000 -0.00048 -0.00048 5.24734 R21 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R22 2.62529 0.00001 0.00000 0.00005 0.00005 2.62534 R23 2.02999 0.00001 0.00000 0.00004 0.00004 2.03004 R24 2.62536 0.00001 0.00000 -0.00002 -0.00002 2.62534 R25 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R26 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R27 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 A1 1.98646 0.00001 0.00000 0.00005 0.00005 1.98651 A2 2.07479 -0.00001 0.00000 -0.00005 -0.00005 2.07474 A3 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A4 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A5 2.10315 0.00000 0.00000 0.00001 0.00001 2.10316 A6 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A7 2.07717 -0.00002 0.00000 -0.00013 -0.00013 2.07704 A8 2.07482 -0.00001 0.00000 -0.00012 -0.00012 2.07470 A9 1.98646 0.00001 0.00000 0.00012 0.00012 1.98659 A10 2.07712 0.00000 0.00000 -0.00007 -0.00007 2.07705 A11 1.98657 -0.00001 0.00000 -0.00007 -0.00007 1.98650 A12 2.07467 0.00001 0.00000 0.00004 0.00004 2.07471 A13 2.10308 0.00002 0.00000 0.00004 0.00004 2.10312 A14 2.06288 -0.00001 0.00000 -0.00006 -0.00006 2.06282 A15 2.06286 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A16 2.07472 0.00000 0.00000 0.00000 0.00000 2.07472 A17 2.07710 -0.00001 0.00000 -0.00002 -0.00002 2.07708 A18 1.98651 0.00000 0.00000 -0.00001 -0.00001 1.98650 D1 2.87113 -0.00001 0.00000 -0.00015 -0.00015 2.87098 D2 -0.62503 -0.00001 0.00000 -0.00002 -0.00002 -0.62505 D3 0.31566 0.00000 0.00000 -0.00015 -0.00015 0.31551 D4 3.10269 0.00000 0.00000 -0.00001 -0.00001 3.10267 D5 -3.10246 -0.00001 0.00000 -0.00030 -0.00030 -3.10276 D6 0.62504 0.00001 0.00000 -0.00010 -0.00010 0.62495 D7 -0.31544 -0.00001 0.00000 -0.00015 -0.00015 -0.31559 D8 -2.87113 0.00001 0.00000 0.00005 0.00005 -2.87107 D9 -3.10271 0.00000 0.00000 -0.00002 -0.00002 -3.10273 D10 -0.31549 0.00000 0.00000 -0.00021 -0.00021 -0.31570 D11 0.62494 0.00000 0.00000 0.00018 0.00018 0.62512 D12 -2.87103 0.00000 0.00000 -0.00001 -0.00001 -2.87104 D13 -0.62501 0.00000 0.00000 -0.00005 -0.00005 -0.62506 D14 3.10271 0.00000 0.00000 0.00001 0.00001 3.10272 D15 2.87096 0.00000 0.00000 0.00015 0.00015 2.87110 D16 0.31549 0.00000 0.00000 0.00020 0.00020 0.31570 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-1.216540D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6767 -DE/DX = 0.0 ! ! R5 R(1,13) 2.0204 -DE/DX = 0.0 ! ! R6 R(1,15) 2.3923 -DE/DX = 0.0 ! ! R7 R(1,16) 2.4571 -DE/DX = 0.0 ! ! R8 R(2,11) 2.7769 -DE/DX = 0.0 ! ! R9 R(2,13) 2.3923 -DE/DX = 0.0 ! ! R10 R(3,13) 2.4571 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R13 R(4,13) 2.6767 -DE/DX = 0.0 ! ! R14 R(4,15) 2.7769 -DE/DX = 0.0 ! ! R15 R(6,7) 1.076 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R17 R(6,10) 2.0205 -DE/DX = 0.0 ! ! R18 R(6,12) 2.3923 -DE/DX = 0.0 ! ! R19 R(8,10) 2.3924 -DE/DX = 0.0 ! ! R20 R(8,11) 2.777 -DE/DX = 0.0 ! ! R21 R(9,10) 1.076 -DE/DX = 0.0 ! ! R22 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R24 R(11,13) 1.3893 -DE/DX = 0.0 ! ! R25 R(11,14) 1.0758 -DE/DX = 0.0 ! ! R26 R(13,15) 1.0742 -DE/DX = 0.0 ! ! R27 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.816 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8769 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.008 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1892 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5014 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1915 -DE/DX = 0.0 ! ! A7 A(4,6,7) 119.0132 -DE/DX = 0.0 ! ! A8 A(4,6,8) 118.8783 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.816 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.01 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8221 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8699 -DE/DX = 0.0 ! ! A13 A(10,11,13) 120.4978 -DE/DX = 0.0 ! ! A14 A(10,11,14) 118.1943 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1934 -DE/DX = 0.0 ! ! A16 A(11,13,15) 118.8727 -DE/DX = 0.0 ! ! A17 A(11,13,16) 119.0092 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8185 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5037 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8114 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0861 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.771 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -177.758 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 35.8122 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -18.0736 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -164.5034 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) -177.7719 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) -18.0763 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 35.8066 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -164.4978 -DE/DX = 0.0 ! ! D13 D(10,11,13,15) -35.8104 -DE/DX = 0.0 ! ! D14 D(10,11,13,16) 177.7721 -DE/DX = 0.0 ! ! D15 D(14,11,13,15) 164.4938 -DE/DX = 0.0 ! ! D16 D(14,11,13,16) 18.0763 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018162 0.019833 -0.124575 2 1 0 0.082310 0.304252 0.906456 3 1 0 0.877103 0.163046 -0.704025 4 6 0 -1.252703 0.168230 -0.744261 5 1 0 -1.290264 0.127083 -1.818671 6 6 0 -2.427785 -0.054559 -0.037456 7 1 0 -3.369686 0.031703 -0.550441 8 1 0 -2.470957 0.225431 0.998771 9 1 0 -3.250237 -2.193528 0.849103 10 6 0 -2.354937 -2.050254 0.269743 11 6 0 -1.120463 -2.198634 0.889462 12 1 0 -2.455201 -2.334585 -0.761309 13 6 0 0.054620 -1.975751 0.182640 14 1 0 -1.082888 -2.157725 1.963873 15 1 0 0.097685 -2.255698 -0.853593 16 1 0 0.996494 -2.062231 0.695613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074250 0.000000 3 H 1.075998 1.801468 0.000000 4 C 1.389290 2.127353 2.130193 0.000000 5 H 2.121251 3.056414 2.437459 1.075853 0.000000 6 C 2.412345 2.705604 3.378454 1.389254 2.121244 7 H 3.378493 3.756741 4.251594 2.130216 2.437520 8 H 2.705620 2.556151 3.756716 2.127340 3.056418 9 H 4.036499 4.165101 5.000058 3.479490 4.042741 10 C 3.146628 3.448083 4.036459 2.676714 3.199344 11 C 2.676739 2.776938 3.479511 2.878990 3.573762 12 H 3.447879 4.022917 4.164815 2.776756 2.921456 13 C 2.020405 2.392298 2.457052 2.676733 3.199355 14 H 3.199533 2.921839 4.042922 3.573919 4.423911 15 H 2.392265 3.106663 2.545621 2.776856 2.921545 16 H 2.457076 2.545668 2.631557 3.479523 4.042769 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074255 1.801471 0.000000 9 H 2.457153 2.631472 2.545788 0.000000 10 C 2.020514 2.457023 2.392422 1.075987 0.000000 11 C 2.676813 3.479472 2.777026 2.130163 1.389243 12 H 2.392328 2.545598 3.106736 1.801501 1.074227 13 C 3.146706 4.036478 3.448161 3.378414 2.412282 14 H 3.199589 4.042872 2.921915 2.437498 2.121258 15 H 3.448056 4.164945 4.023080 3.756543 2.705447 16 H 4.036561 5.000073 4.165155 4.251532 3.378402 11 12 13 14 15 11 C 0.000000 12 H 2.127217 0.000000 13 C 1.389278 2.705366 0.000000 14 H 1.075846 3.056327 2.121280 0.000000 15 H 2.127294 2.555770 1.074246 3.056381 0.000000 16 H 2.130185 3.756460 1.075986 2.437506 1.801479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976652 1.206466 -0.256765 2 1 0 0.822507 1.278317 -1.317468 3 1 0 1.300038 2.126170 0.198578 4 6 0 1.412444 0.000417 0.277705 5 1 0 1.804070 0.000557 1.279747 6 6 0 0.977480 -1.205879 -0.256787 7 1 0 1.301267 -2.125424 0.198592 8 1 0 0.823388 -1.277834 -1.317495 9 1 0 -1.300079 -2.126163 -0.198451 10 6 0 -0.976675 -1.206425 0.256785 11 6 0 -1.412461 -0.000444 -0.277721 12 1 0 -0.822450 -1.278065 1.317467 13 6 0 -0.977405 1.205857 0.256748 14 1 0 -1.804305 -0.000577 -1.279671 15 1 0 -0.823267 1.277705 1.317448 16 1 0 -1.301384 2.125369 -0.198533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907175 4.0337768 2.4717210 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14415 0.20677 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34108 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88002 0.88844 0.89368 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12130 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45976 1.48856 1.61263 1.62745 1.67683 Alpha virt. eigenvalues -- 1.77717 1.95839 2.00063 2.28240 2.30812 Alpha virt. eigenvalues -- 2.75419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373139 0.397076 0.387639 0.438431 -0.042379 -0.112856 2 H 0.397076 0.474396 -0.024078 -0.049721 0.002274 0.000555 3 H 0.387639 -0.024078 0.471765 -0.044478 -0.002378 0.003386 4 C 0.438431 -0.049721 -0.044478 5.303743 0.407690 0.438496 5 H -0.042379 0.002274 -0.002378 0.407690 0.468732 -0.042377 6 C -0.112856 0.000555 0.003386 0.438496 -0.042377 5.373119 7 H 0.003385 -0.000042 -0.000062 -0.044476 -0.002378 0.387638 8 H 0.000554 0.001855 -0.000042 -0.049723 0.002274 0.397081 9 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010548 10 C -0.018454 0.000461 0.000187 -0.055818 0.000217 0.093271 11 C -0.055814 -0.006385 0.001084 -0.052667 0.000010 -0.055798 12 H 0.000461 -0.000005 -0.000011 -0.006389 0.000398 -0.020999 13 C 0.093365 -0.021001 -0.010557 -0.055818 0.000217 -0.018452 14 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000216 15 H -0.021005 0.000959 -0.000563 -0.006388 0.000398 0.000461 16 H -0.010554 -0.000563 -0.000292 0.001083 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.003385 0.000554 0.000187 -0.018454 -0.055814 0.000461 2 H -0.000042 0.001855 -0.000011 0.000461 -0.006385 -0.000005 3 H -0.000062 -0.000042 0.000000 0.000187 0.001084 -0.000011 4 C -0.044476 -0.049723 0.001083 -0.055818 -0.052667 -0.006389 5 H -0.002378 0.002274 -0.000016 0.000217 0.000010 0.000398 6 C 0.387638 0.397081 -0.010548 0.093271 -0.055798 -0.020999 7 H 0.471756 -0.024080 -0.000292 -0.010553 0.001083 -0.000563 8 H -0.024080 0.474385 -0.000562 -0.020990 -0.006384 0.000958 9 H -0.000292 -0.000562 0.471745 0.387646 -0.044479 -0.024073 10 C -0.010553 -0.020990 0.387646 5.373154 0.438479 0.397093 11 C 0.001083 -0.006384 -0.044479 0.438479 5.303768 -0.049744 12 H -0.000563 0.000958 -0.024073 0.397093 -0.049744 0.474394 13 C 0.000187 0.000460 0.003386 -0.112872 0.438423 0.000555 14 H -0.000016 0.000397 -0.002378 -0.042371 0.407689 0.002274 15 H -0.000011 -0.000005 -0.000042 0.000555 -0.049733 0.001856 16 H 0.000000 -0.000011 -0.000062 0.003386 -0.044477 -0.000042 13 14 15 16 1 C 0.093365 0.000217 -0.021005 -0.010554 2 H -0.021001 0.000397 0.000959 -0.000563 3 H -0.010557 -0.000016 -0.000563 -0.000292 4 C -0.055818 0.000010 -0.006388 0.001083 5 H 0.000217 0.000004 0.000398 -0.000016 6 C -0.018452 0.000216 0.000461 0.000187 7 H 0.000187 -0.000016 -0.000011 0.000000 8 H 0.000460 0.000397 -0.000005 -0.000011 9 H 0.003386 -0.002378 -0.000042 -0.000062 10 C -0.112872 -0.042371 0.000555 0.003386 11 C 0.438423 0.407689 -0.049733 -0.044477 12 H 0.000555 0.002274 0.001856 -0.000042 13 C 5.373150 -0.042370 0.397085 0.387643 14 H -0.042370 0.468713 0.002274 -0.002377 15 H 0.397085 0.002274 0.474401 -0.024075 16 H 0.387643 -0.002377 -0.024075 0.471755 Mulliken atomic charges: 1 1 C -0.433391 2 H 0.223832 3 H 0.218416 4 C -0.225057 5 H 0.207330 6 C -0.433380 7 H 0.218423 8 H 0.223832 9 H 0.218417 10 C -0.433392 11 C -0.225055 12 H 0.223838 13 C -0.433399 14 H 0.207336 15 H 0.223833 16 H 0.218417 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008858 2 H 0.000000 3 H 0.000000 4 C -0.017727 5 H 0.000000 6 C 0.008875 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008863 11 C -0.017719 12 H 0.000000 13 C 0.008851 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3760 YY= -35.6416 ZZ= -36.8760 XY= -0.0026 XZ= 2.0248 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4115 YY= 3.3230 ZZ= 2.0885 XY= -0.0026 XZ= 2.0248 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0037 YYY= -0.0015 ZZZ= 0.0002 XYY= -0.0003 XXY= 0.0006 XXZ= -0.0012 XZZ= 0.0002 YZZ= -0.0001 YYZ= -0.0005 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6398 YYYY= -308.2089 ZZZZ= -86.5001 XXXY= -0.0174 XXXZ= 13.2333 YYYX= -0.0052 YYYZ= 0.0038 ZZZX= 2.6537 ZZZY= 0.0013 XXYY= -111.4816 XXZZ= -73.4611 YYZZ= -68.8251 XXYZ= 0.0020 YYXZ= 4.0245 ZZXY= -0.0010 N-N= 2.317606790561D+02 E-N=-1.001862177253D+03 KE= 2.312267313741D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 H,1,B8,4,A7,6,D6,0 C,1,B9,4,A8,6,D7,0 C,10,B10,1,A9,4,D8,0 H,10,B11,1,A10,4,D9,0 C,11,B12,10,A11,1,D10,0 H,11,B13,10,A12,1,D11,0 H,13,B14,11,A13,10,D12,0 H,13,B15,11,A14,10,D13,0 Variables: B1=1.07425013 B2=1.07599801 B3=1.38928997 B4=1.07585285 B5=1.38925411 B6=1.07599758 B7=1.07425484 B8=4.03649936 B9=3.14662768 B10=1.38924293 B11=1.07422695 B12=1.38927823 B13=1.07584598 B14=1.07424565 B15=1.07598579 A1=113.81602638 A2=119.00799146 A3=118.18924604 A4=120.50137562 A5=119.01318949 A6=118.87834924 A7=56.95081479 A8=57.74130805 A9=57.74215596 A10=97.0748016 A11=120.49780162 A12=118.19427836 A13=118.87269816 A14=119.00923691 D1=148.03222685 D2=18.0861362 D3=177.77099091 D4=-177.75799371 D5=35.8122431 D6=32.20006921 D7=43.73166247 D8=-179.99723184 D9=60.20142319 D10=-43.72674035 D11=115.96887766 D12=-35.81042825 D13=177.77210481 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|11-Feb-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C ,-0.0181618173,0.0198328563,-0.1245745185|H,0.0823098952,0.30425179,0. 9064563483|H,0.8771029076,0.1630455762,-0.7040250369|C,-1.2527034354,0 .1682299423,-0.7442614783|H,-1.2902635205,0.1270833445,-1.8186708776|C ,-2.4277853715,-0.0545590447,-0.0374556319|H,-3.3696855987,0.031703278 7,-0.5504405867|H,-2.4709574561,0.2254305476,0.9987709126|H,-3.2502373 543,-2.1935280955,0.8491030913|C,-2.3549373005,-2.0502541022,0.2697427 021|C,-1.1204628043,-2.1986338356,0.8894620759|H,-2.4552007244,-2.3345 849997,-0.761308571|C,0.0546204625,-1.9757514978,0.1826404658|H,-1.082 8881296,-2.157724589,1.963873149|H,0.0976845464,-2.255698412,-0.853592 5774|H,0.9964941551,-2.0622305728,0.695612919||Version=IA32W-G03RevE.0 1|State=1-A|HF=-231.6193225|RMSD=7.418e-009|RMSF=7.462e-006|Thermal=0. |Dipole=-0.0000381,-0.0000918,0.000035|PG=C01 [X(C6H10)]||@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 5 minutes 13.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 17:43:23 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G 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=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chair_guess_berny.chk Charge = 0 Multiplicity = 1 C,0,-0.0181618173,0.0198328563,-0.1245745185 H,0,0.0823098952,0.30425179,0.9064563483 H,0,0.8771029076,0.1630455762,-0.7040250369 C,0,-1.2527034354,0.1682299423,-0.7442614783 H,0,-1.2902635205,0.1270833445,-1.8186708776 C,0,-2.4277853715,-0.0545590447,-0.0374556319 H,0,-3.3696855987,0.0317032787,-0.5504405867 H,0,-2.4709574561,0.2254305476,0.9987709126 H,0,-3.2502373543,-2.1935280955,0.8491030913 C,0,-2.3549373005,-2.0502541022,0.2697427021 C,0,-1.1204628043,-2.1986338356,0.8894620759 H,0,-2.4552007244,-2.3345849997,-0.761308571 C,0,0.0546204625,-1.9757514978,0.1826404658 H,0,-1.0828881296,-2.157724589,1.963873149 H,0,0.0976845464,-2.255698412,-0.8535925774 H,0,0.9964941551,-2.0622305728,0.695612919 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.6767 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.0204 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.3923 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.4571 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.7769 calculate D2E/DX2 analytically ! ! R9 R(2,13) 2.3923 calculate D2E/DX2 analytically ! ! R10 R(3,13) 2.4571 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(4,13) 2.6767 calculate D2E/DX2 analytically ! ! R14 R(4,15) 2.7769 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R17 R(6,10) 2.0205 calculate D2E/DX2 analytically ! ! R18 R(6,12) 2.3923 calculate D2E/DX2 analytically ! ! R19 R(8,10) 2.3924 calculate D2E/DX2 analytically ! ! R20 R(8,11) 2.777 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.3892 calculate D2E/DX2 analytically ! ! R23 R(10,12) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(11,13) 1.3893 calculate D2E/DX2 analytically ! ! R25 R(11,14) 1.0758 calculate D2E/DX2 analytically ! ! R26 R(13,15) 1.0742 calculate D2E/DX2 analytically ! ! R27 R(13,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.816 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8769 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.008 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1892 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.5014 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1915 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 119.0132 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 118.8783 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.816 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 119.01 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 113.8221 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8699 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 120.4978 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 118.1943 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 118.1934 calculate D2E/DX2 analytically ! ! A16 A(11,13,15) 118.8727 calculate D2E/DX2 analytically ! ! A17 A(11,13,16) 119.0092 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 113.8185 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.5037 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8114 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0861 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.771 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -177.758 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 35.8122 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -18.0736 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -164.5034 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) -177.7719 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) -18.0763 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) 35.8066 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) -164.4978 calculate D2E/DX2 analytically ! ! D13 D(10,11,13,15) -35.8104 calculate D2E/DX2 analytically ! ! D14 D(10,11,13,16) 177.7721 calculate D2E/DX2 analytically ! ! D15 D(14,11,13,15) 164.4938 calculate D2E/DX2 analytically ! ! D16 D(14,11,13,16) 18.0763 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 -0.018162 0.019833 -0.124575 2 1 0 0.082310 0.304252 0.906456 3 1 0 0.877103 0.163046 -0.704025 4 6 0 -1.252703 0.168230 -0.744261 5 1 0 -1.290264 0.127083 -1.818671 6 6 0 -2.427785 -0.054559 -0.037456 7 1 0 -3.369686 0.031703 -0.550441 8 1 0 -2.470957 0.225431 0.998771 9 1 0 -3.250237 -2.193528 0.849103 10 6 0 -2.354937 -2.050254 0.269743 11 6 0 -1.120463 -2.198634 0.889462 12 1 0 -2.455201 -2.334585 -0.761309 13 6 0 0.054620 -1.975751 0.182640 14 1 0 -1.082888 -2.157725 1.963873 15 1 0 0.097685 -2.255698 -0.853593 16 1 0 0.996494 -2.062231 0.695613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074250 0.000000 3 H 1.075998 1.801468 0.000000 4 C 1.389290 2.127353 2.130193 0.000000 5 H 2.121251 3.056414 2.437459 1.075853 0.000000 6 C 2.412345 2.705604 3.378454 1.389254 2.121244 7 H 3.378493 3.756741 4.251594 2.130216 2.437520 8 H 2.705620 2.556151 3.756716 2.127340 3.056418 9 H 4.036499 4.165101 5.000058 3.479490 4.042741 10 C 3.146628 3.448083 4.036459 2.676714 3.199344 11 C 2.676739 2.776938 3.479511 2.878990 3.573762 12 H 3.447879 4.022917 4.164815 2.776756 2.921456 13 C 2.020405 2.392298 2.457052 2.676733 3.199355 14 H 3.199533 2.921839 4.042922 3.573919 4.423911 15 H 2.392265 3.106663 2.545621 2.776856 2.921545 16 H 2.457076 2.545668 2.631557 3.479523 4.042769 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074255 1.801471 0.000000 9 H 2.457153 2.631472 2.545788 0.000000 10 C 2.020514 2.457023 2.392422 1.075987 0.000000 11 C 2.676813 3.479472 2.777026 2.130163 1.389243 12 H 2.392328 2.545598 3.106736 1.801501 1.074227 13 C 3.146706 4.036478 3.448161 3.378414 2.412282 14 H 3.199589 4.042872 2.921915 2.437498 2.121258 15 H 3.448056 4.164945 4.023080 3.756543 2.705447 16 H 4.036561 5.000073 4.165155 4.251532 3.378402 11 12 13 14 15 11 C 0.000000 12 H 2.127217 0.000000 13 C 1.389278 2.705366 0.000000 14 H 1.075846 3.056327 2.121280 0.000000 15 H 2.127294 2.555770 1.074246 3.056381 0.000000 16 H 2.130185 3.756460 1.075986 2.437506 1.801479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976652 1.206466 -0.256765 2 1 0 0.822507 1.278317 -1.317468 3 1 0 1.300038 2.126170 0.198578 4 6 0 1.412444 0.000417 0.277705 5 1 0 1.804070 0.000557 1.279747 6 6 0 0.977480 -1.205879 -0.256787 7 1 0 1.301267 -2.125424 0.198592 8 1 0 0.823388 -1.277834 -1.317495 9 1 0 -1.300079 -2.126163 -0.198451 10 6 0 -0.976675 -1.206425 0.256785 11 6 0 -1.412461 -0.000444 -0.277721 12 1 0 -0.822450 -1.278065 1.317467 13 6 0 -0.977405 1.205857 0.256748 14 1 0 -1.804305 -0.000577 -1.279671 15 1 0 -0.823267 1.277705 1.317448 16 1 0 -1.301384 2.125369 -0.198533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907175 4.0337768 2.4717210 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7606790561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chair_guess_berny.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322469 A.U. after 1 cycles Convg = 0.1874D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.88D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14415 0.20677 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34108 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88002 0.88844 0.89368 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12130 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45976 1.48856 1.61263 1.62745 1.67683 Alpha virt. eigenvalues -- 1.77717 1.95839 2.00063 2.28240 2.30812 Alpha virt. eigenvalues -- 2.75419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373139 0.397076 0.387639 0.438431 -0.042379 -0.112856 2 H 0.397076 0.474396 -0.024078 -0.049721 0.002274 0.000555 3 H 0.387639 -0.024078 0.471765 -0.044478 -0.002378 0.003386 4 C 0.438431 -0.049721 -0.044478 5.303742 0.407690 0.438496 5 H -0.042379 0.002274 -0.002378 0.407690 0.468732 -0.042377 6 C -0.112856 0.000555 0.003386 0.438496 -0.042377 5.373119 7 H 0.003385 -0.000042 -0.000062 -0.044476 -0.002378 0.387638 8 H 0.000554 0.001855 -0.000042 -0.049723 0.002274 0.397081 9 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010548 10 C -0.018454 0.000461 0.000187 -0.055818 0.000217 0.093271 11 C -0.055814 -0.006385 0.001084 -0.052667 0.000010 -0.055798 12 H 0.000461 -0.000005 -0.000011 -0.006389 0.000398 -0.020999 13 C 0.093365 -0.021001 -0.010557 -0.055818 0.000217 -0.018452 14 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000216 15 H -0.021005 0.000959 -0.000563 -0.006388 0.000398 0.000461 16 H -0.010554 -0.000563 -0.000292 0.001083 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.003385 0.000554 0.000187 -0.018454 -0.055814 0.000461 2 H -0.000042 0.001855 -0.000011 0.000461 -0.006385 -0.000005 3 H -0.000062 -0.000042 0.000000 0.000187 0.001084 -0.000011 4 C -0.044476 -0.049723 0.001083 -0.055818 -0.052667 -0.006389 5 H -0.002378 0.002274 -0.000016 0.000217 0.000010 0.000398 6 C 0.387638 0.397081 -0.010548 0.093271 -0.055798 -0.020999 7 H 0.471756 -0.024080 -0.000292 -0.010553 0.001083 -0.000563 8 H -0.024080 0.474385 -0.000562 -0.020990 -0.006384 0.000958 9 H -0.000292 -0.000562 0.471745 0.387646 -0.044479 -0.024073 10 C -0.010553 -0.020990 0.387646 5.373154 0.438479 0.397093 11 C 0.001083 -0.006384 -0.044479 0.438479 5.303768 -0.049744 12 H -0.000563 0.000958 -0.024073 0.397093 -0.049744 0.474394 13 C 0.000187 0.000460 0.003386 -0.112872 0.438424 0.000555 14 H -0.000016 0.000397 -0.002378 -0.042371 0.407689 0.002274 15 H -0.000011 -0.000005 -0.000042 0.000555 -0.049733 0.001856 16 H 0.000000 -0.000011 -0.000062 0.003386 -0.044477 -0.000042 13 14 15 16 1 C 0.093365 0.000217 -0.021005 -0.010554 2 H -0.021001 0.000397 0.000959 -0.000563 3 H -0.010557 -0.000016 -0.000563 -0.000292 4 C -0.055818 0.000010 -0.006388 0.001083 5 H 0.000217 0.000004 0.000398 -0.000016 6 C -0.018452 0.000216 0.000461 0.000187 7 H 0.000187 -0.000016 -0.000011 0.000000 8 H 0.000460 0.000397 -0.000005 -0.000011 9 H 0.003386 -0.002378 -0.000042 -0.000062 10 C -0.112872 -0.042371 0.000555 0.003386 11 C 0.438424 0.407689 -0.049733 -0.044477 12 H 0.000555 0.002274 0.001856 -0.000042 13 C 5.373150 -0.042370 0.397085 0.387643 14 H -0.042370 0.468713 0.002274 -0.002377 15 H 0.397085 0.002274 0.474401 -0.024075 16 H 0.387643 -0.002377 -0.024075 0.471755 Mulliken atomic charges: 1 1 C -0.433391 2 H 0.223832 3 H 0.218417 4 C -0.225057 5 H 0.207330 6 C -0.433380 7 H 0.218423 8 H 0.223832 9 H 0.218417 10 C -0.433392 11 C -0.225055 12 H 0.223838 13 C -0.433400 14 H 0.207336 15 H 0.223833 16 H 0.218417 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008858 2 H 0.000000 3 H 0.000000 4 C -0.017727 5 H 0.000000 6 C 0.008875 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008863 11 C -0.017719 12 H 0.000000 13 C 0.008851 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084224 2 H -0.009724 3 H 0.018009 4 C -0.212486 5 H 0.027452 6 C 0.084216 7 H 0.018034 8 H -0.009714 9 H 0.018040 10 C 0.084186 11 C -0.212461 12 H -0.009720 13 C 0.084199 14 H 0.027457 15 H -0.009728 16 H 0.018017 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092509 2 H 0.000000 3 H 0.000000 4 C -0.185034 5 H 0.000000 6 C 0.092535 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092506 11 C -0.185004 12 H 0.000000 13 C 0.092488 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3760 YY= -35.6416 ZZ= -36.8760 XY= -0.0026 XZ= 2.0248 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4115 YY= 3.3230 ZZ= 2.0885 XY= -0.0026 XZ= 2.0248 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0037 YYY= -0.0015 ZZZ= 0.0002 XYY= -0.0003 XXY= 0.0006 XXZ= -0.0012 XZZ= 0.0002 YZZ= -0.0001 YYZ= -0.0005 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6398 YYYY= -308.2089 ZZZZ= -86.5001 XXXY= -0.0174 XXXZ= 13.2333 YYYX= -0.0052 YYYZ= 0.0038 ZZZX= 2.6537 ZZZY= 0.0013 XXYY= -111.4816 XXZZ= -73.4611 YYZZ= -68.8251 XXYZ= 0.0020 YYXZ= 4.0245 ZZXY= -0.0010 N-N= 2.317606790561D+02 E-N=-1.001862177191D+03 KE= 2.312267313487D+02 Exact polarizability: 64.158 -0.003 70.940 5.801 0.002 49.766 Approx polarizability: 63.864 -0.002 69.190 7.397 0.003 45.879 Full mass-weighted force constant matrix: Low frequencies --- -817.8936 -1.4841 -0.0002 0.0007 0.0007 1.1361 Low frequencies --- 2.4501 209.5616 396.0172 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0464330 2.5573045 0.4527912 Diagonal vibrational hyperpolarizability: -0.0095408 0.0137433 -0.0044135 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 A A A Frequencies -- -817.8936 209.5616 396.0172 Red. masses -- 9.8870 2.2190 6.7663 Frc consts -- 3.8968 0.0574 0.6252 IR Inten -- 5.8563 1.5767 0.0000 Raman Activ -- 0.0000 0.0000 16.9236 Depolar (P) -- 0.2782 0.7409 0.3840 Depolar (U) -- 0.4353 0.8512 0.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.03 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 10 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 11 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 12 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 13 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 15 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 16 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.2075 422.0491 497.1033 Red. masses -- 4.3762 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0001 6.3578 0.0000 Raman Activ -- 17.2198 0.0001 3.8804 Depolar (P) -- 0.7500 0.7356 0.5424 Depolar (U) -- 0.8571 0.8477 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 10 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 11 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 12 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0811 574.7942 876.2018 Red. masses -- 1.5775 2.6370 1.6026 Frc consts -- 0.2592 0.5133 0.7249 IR Inten -- 1.2922 0.0000 171.4718 Raman Activ -- 0.0000 36.2122 0.0191 Depolar (P) -- 0.6752 0.7495 0.7232 Depolar (U) -- 0.8061 0.8568 0.8394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 -0.13 -0.03 0.03 3 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 0.35 -0.03 -0.11 4 6 0.10 0.00 0.05 0.22 0.00 0.02 -0.14 0.00 0.01 5 1 0.36 0.00 -0.06 0.58 0.00 -0.13 0.31 0.00 -0.17 6 6 -0.05 0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 0.35 0.03 -0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 -0.13 0.03 0.03 9 1 0.00 0.03 -0.24 0.06 -0.01 0.02 0.38 -0.03 -0.12 10 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 0.04 0.03 0.01 11 6 0.10 0.00 0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 12 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 -0.15 -0.03 0.03 13 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 0.04 -0.03 0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 0.35 0.00 -0.18 15 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 -0.15 0.03 0.03 16 1 0.00 -0.03 -0.24 0.06 0.01 0.02 0.38 0.03 -0.12 10 11 12 A A A Frequencies -- 876.6723 905.2584 909.6501 Red. masses -- 1.3917 1.1815 1.1447 Frc consts -- 0.6302 0.5705 0.5581 IR Inten -- 0.3379 30.1974 0.0001 Raman Activ -- 9.7301 0.0000 0.7403 Depolar (P) -- 0.7222 0.6310 0.7500 Depolar (U) -- 0.8387 0.7738 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 3 1 -0.32 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.43 0.00 0.17 0.00 0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 -0.32 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 8 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 1 0.29 0.02 -0.15 -0.42 0.02 0.17 -0.21 -0.11 0.25 10 6 0.00 0.03 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 11 6 -0.10 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 12 1 -0.13 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 13 6 0.00 -0.03 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 14 1 0.40 0.00 -0.15 0.00 0.11 0.00 0.00 0.06 0.00 15 1 -0.13 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 16 1 0.29 -0.02 -0.15 0.42 0.02 -0.17 0.21 -0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1543 1087.1679 1097.1262 Red. masses -- 1.2973 1.9467 1.2732 Frc consts -- 0.7939 1.3556 0.9029 IR Inten -- 3.4813 0.0000 38.3971 Raman Activ -- 0.0000 36.4074 0.0000 Depolar (P) -- 0.5008 0.1282 0.0861 Depolar (U) -- 0.6673 0.2273 0.1586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 3 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 -0.20 0.00 0.33 0.00 -0.18 -0.42 0.00 0.16 6 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 7 1 -0.01 0.15 0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 8 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 9 1 0.01 0.15 -0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 10 6 0.00 0.01 0.08 -0.03 0.12 0.02 0.01 0.06 0.02 11 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 12 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 13 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 14 1 0.00 -0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4152 1135.3436 1137.3047 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0000 4.2920 2.7759 Raman Activ -- 3.5590 0.0000 0.0000 Depolar (P) -- 0.7500 0.1836 0.3201 Depolar (U) -- 0.8571 0.3102 0.4850 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 3 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 6 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 7 1 0.26 0.16 0.10 -0.31 -0.27 -0.10 0.24 0.12 0.06 8 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 9 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 10 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 11 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 12 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 16 1 -0.26 -0.16 -0.10 -0.31 -0.27 -0.10 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.9332 1221.9809 1247.3587 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9814 12.6034 7.7130 Depolar (P) -- 0.6645 0.0863 0.7500 Depolar (U) -- 0.7985 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 1 -0.16 0.01 0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 3 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 4 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 7 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 8 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 1 0.40 -0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 10 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 11 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 12 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 13 6 -0.03 0.06 0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 0.16 0.01 -0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 16 1 0.40 0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.1479 1367.8331 1391.5469 Red. masses -- 1.3422 1.4595 1.8721 Frc consts -- 1.2698 1.6089 2.1359 IR Inten -- 6.2027 2.9385 0.0000 Raman Activ -- 0.0000 0.0000 23.8860 Depolar (P) -- 0.7468 0.4468 0.2107 Depolar (U) -- 0.8551 0.6176 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 3 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 10 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 11 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 12 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8618 1414.4084 1575.2091 Red. masses -- 1.3655 1.9620 1.4007 Frc consts -- 1.6037 2.3126 2.0478 IR Inten -- 0.0001 1.1725 4.9085 Raman Activ -- 26.1132 0.0015 0.0000 Depolar (P) -- 0.7500 0.7328 0.3834 Depolar (U) -- 0.8571 0.8458 0.5543 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 3 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 10 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 11 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 12 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 13 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 15 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9517 1677.7140 1679.4580 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8905 2.3751 2.0327 IR Inten -- 0.0000 0.1988 11.5243 Raman Activ -- 18.3161 0.0001 0.0024 Depolar (P) -- 0.7500 0.7422 0.7463 Depolar (U) -- 0.8571 0.8520 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 2 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.32 0.04 3 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.32 0.05 9 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 10 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 11 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 12 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 16 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.33 31 32 33 A A A Frequencies -- 1680.7056 1731.9893 3299.1922 Red. masses -- 1.2186 2.5165 1.0604 Frc consts -- 2.0280 4.4477 6.8006 IR Inten -- 0.0014 0.0000 19.0136 Raman Activ -- 18.7497 3.3300 0.0377 Depolar (P) -- 0.7470 0.7500 0.4501 Depolar (U) -- 0.8552 0.8571 0.6208 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 2 1 0.07 0.33 0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.26 3 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.11 -0.33 -0.17 4 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 5 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 0.26 6 6 0.01 0.06 0.03 0.02 0.12 0.03 0.00 -0.03 -0.01 7 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.32 -0.16 8 1 0.07 -0.33 0.05 0.04 -0.32 0.06 0.04 0.01 0.25 9 1 0.06 -0.15 0.32 -0.03 0.02 -0.22 -0.11 -0.31 -0.16 10 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 11 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 12 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.04 -0.01 0.25 13 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 14 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.26 15 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.26 16 1 0.06 0.15 0.32 0.03 0.02 0.22 -0.11 0.32 -0.17 34 35 36 A A A Frequencies -- 3299.6719 3303.9949 3306.0360 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8394 6.8073 IR Inten -- 0.0109 0.0029 42.1387 Raman Activ -- 48.6312 149.1234 0.0069 Depolar (P) -- 0.7500 0.2683 0.6221 Depolar (U) -- 0.8571 0.4231 0.7670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 2 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 -0.05 0.01 -0.33 3 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 0.11 0.31 0.16 4 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 7 1 0.11 -0.33 0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 8 1 -0.05 -0.01 -0.33 -0.04 -0.01 -0.22 0.05 0.02 0.33 9 1 0.11 0.32 0.17 -0.10 -0.30 -0.15 0.11 0.31 0.16 10 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 11 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 12 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 -0.06 0.02 -0.34 13 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 14 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 15 1 0.05 0.01 0.31 0.04 0.01 0.23 0.06 0.02 0.34 16 1 -0.11 0.31 -0.16 -0.10 0.30 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8866 3319.4660 3372.4727 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0351 7.4692 IR Inten -- 26.5478 0.0079 6.2502 Raman Activ -- 0.0918 319.8571 0.0171 Depolar (P) -- 0.1451 0.1416 0.7258 Depolar (U) -- 0.2534 0.2481 0.8411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 2 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 0.06 -0.03 0.36 3 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 4 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 5 1 0.23 0.00 0.59 -0.21 0.00 -0.51 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 7 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 -0.06 -0.03 -0.36 9 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 10 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 11 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 12 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 0.06 -0.03 0.35 13 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 14 1 0.23 0.00 0.57 0.21 0.00 0.53 0.00 0.00 0.00 15 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1028 3378.4642 3382.9831 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4888 7.4994 IR Inten -- 0.0095 0.0027 43.2801 Raman Activ -- 124.5852 93.4650 0.0307 Depolar (P) -- 0.6438 0.7488 0.6626 Depolar (U) -- 0.7833 0.8564 0.7970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.05 0.01 0.02 0.04 2 1 0.05 -0.03 0.32 0.06 -0.03 0.40 -0.06 0.03 -0.36 3 1 0.09 0.26 0.13 0.10 0.30 0.14 -0.09 -0.26 -0.13 4 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.01 0.00 0.02 -0.06 0.00 -0.16 6 6 -0.01 0.02 -0.05 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.10 -0.31 0.15 -0.08 0.25 -0.12 -0.09 0.27 -0.13 8 1 0.06 0.03 0.39 -0.05 -0.02 -0.33 -0.06 -0.03 -0.36 9 1 -0.08 -0.25 -0.12 -0.10 -0.31 -0.15 -0.09 -0.28 -0.13 10 6 0.01 0.02 0.04 0.01 0.02 0.05 0.01 0.02 0.04 11 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 12 1 -0.05 0.02 -0.31 -0.06 0.03 -0.41 -0.06 0.03 -0.37 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 -0.01 0.00 -0.01 -0.07 0.00 -0.16 15 1 -0.06 -0.03 -0.37 0.05 0.02 0.35 -0.06 -0.03 -0.37 16 1 -0.10 0.30 -0.15 0.09 -0.26 0.12 -0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 -- 393.12835 447.40731 730.15571 X 0.99990 -0.00018 0.01382 Y 0.00018 1.00000 0.00001 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59072 4.03378 2.47172 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.0 (Joules/Mol) 95.77198 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.51 569.78 603.15 607.23 715.22 (Kelvin) 759.79 827.00 1260.66 1261.33 1302.46 1308.78 1466.33 1564.19 1578.52 1593.32 1633.50 1636.33 1676.08 1758.16 1794.67 1823.14 1968.00 2002.12 2031.35 2035.02 2266.37 2310.60 2413.85 2416.36 2418.16 2491.94 4746.80 4747.49 4753.71 4756.64 4772.25 4775.97 4852.23 4860.33 4860.85 4867.35 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813675D-57 -57.089549 -131.453544 Total V=0 0.129337D+14 13.111722 30.190855 Vib (Bot) 0.217011D-69 -69.663519 -160.406180 Vib (Bot) 1 0.947937D+00 -0.023221 -0.053467 Vib (Bot) 2 0.451380D+00 -0.345457 -0.795445 Vib (Bot) 3 0.419114D+00 -0.377668 -0.869613 Vib (Bot) 4 0.415388D+00 -0.381546 -0.878542 Vib (Bot) 5 0.331471D+00 -0.479555 -1.104216 Vib (Bot) 6 0.303390D+00 -0.517998 -1.192735 Vib (Bot) 7 0.266488D+00 -0.574322 -1.322425 Vib (V=0) 0.344946D+01 0.537752 1.238219 Vib (V=0) 1 0.157172D+01 0.196375 0.452171 Vib (V=0) 2 0.117361D+01 0.069522 0.160081 Vib (V=0) 3 0.115242D+01 0.061612 0.141867 Vib (V=0) 4 0.115004D+01 0.060712 0.139793 Vib (V=0) 5 0.109989D+01 0.041351 0.095214 Vib (V=0) 6 0.108485D+01 0.035368 0.081439 Vib (V=0) 7 0.106658D+01 0.027995 0.064460 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128284D+06 5.108173 11.762003 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007483 -0.000016180 -0.000000016 2 1 -0.000007963 -0.000000787 -0.000005663 3 1 -0.000005834 0.000003359 -0.000001408 4 6 -0.000002412 0.000005541 0.000006551 5 1 -0.000001831 0.000003439 0.000001984 6 6 -0.000006775 -0.000000188 -0.000004090 7 1 0.000009831 0.000011817 -0.000006216 8 1 0.000009247 -0.000010696 -0.000008561 9 1 -0.000002545 -0.000002699 0.000000199 10 6 0.000003715 -0.000012802 0.000021057 11 6 -0.000000793 -0.000007478 0.000001840 12 1 -0.000010378 0.000004748 -0.000009993 13 6 0.000004352 0.000021509 -0.000003751 14 1 0.000000257 0.000004328 0.000001444 15 1 0.000000659 0.000001176 0.000002924 16 1 0.000002986 -0.000005086 0.000003701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021509 RMS 0.000007459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035299 RMS 0.000008377 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 --- -0.06152 0.01027 0.01230 0.01361 0.01660 Eigenvalues --- 0.02147 0.02361 0.03141 0.03229 0.03434 Eigenvalues --- 0.03552 0.04832 0.05553 0.05925 0.07071 Eigenvalues --- 0.10795 0.12147 0.12528 0.12708 0.13170 Eigenvalues --- 0.14116 0.14373 0.16019 0.16325 0.17162 Eigenvalues --- 0.20868 0.23113 0.29530 0.34992 0.35909 Eigenvalues --- 0.36537 0.37443 0.39036 0.39219 0.39309 Eigenvalues --- 0.39397 0.39734 0.40276 0.43227 0.49201 Eigenvalues --- 0.52220 0.607271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01148 0.01805 0.15077 -0.10162 -0.36466 R6 R7 R8 R9 R10 1 -0.08545 -0.19026 0.04068 -0.08686 -0.18825 R11 R12 R13 R14 R15 1 0.00015 -0.15107 -0.10200 0.04223 -0.00402 R16 R17 R18 R19 R20 1 -0.01618 0.54913 0.11109 0.10453 0.01243 R21 R22 R23 R24 R25 1 -0.00397 -0.15144 -0.01616 0.15081 0.00020 R26 R27 A1 A2 A3 1 0.01131 0.01819 -0.01426 -0.06894 -0.06742 A4 A5 A6 A7 A8 1 -0.02059 0.00854 0.02031 0.05653 0.06410 A9 A10 A11 A12 A13 1 0.01876 0.05578 0.01780 0.06600 0.00990 A14 A15 A16 A17 A18 1 0.01994 -0.02131 -0.06873 -0.06781 -0.01395 D1 D2 D3 D4 D5 1 -0.13101 -0.10110 0.14968 0.17960 0.11571 D6 D7 D8 D9 D10 1 -0.14603 0.13751 -0.12423 0.11680 0.13932 D11 D12 D13 D14 D15 1 -0.14483 -0.12230 -0.09852 0.18181 -0.12923 D16 1 0.15110 Angle between quadratic step and forces= 67.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010069 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 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.62538 -0.00001 0.00000 -0.00004 -0.00004 2.62534 R4 5.05830 0.00001 0.00000 0.00004 0.00004 5.05834 R5 3.81801 -0.00001 0.00000 0.00005 0.00005 3.81806 R6 4.52073 0.00000 0.00000 -0.00002 -0.00002 4.52070 R7 4.64320 0.00000 0.00000 0.00011 0.00011 4.64331 R8 5.24765 -0.00001 0.00000 -0.00012 -0.00012 5.24753 R9 4.52079 0.00000 0.00000 -0.00009 -0.00009 4.52070 R10 4.64316 0.00000 0.00000 0.00015 0.00015 4.64331 R11 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R12 2.62531 -0.00001 0.00000 0.00003 0.00003 2.62534 R13 5.05829 0.00000 0.00000 0.00005 0.00005 5.05834 R14 5.24750 0.00000 0.00000 0.00003 0.00003 5.24753 R15 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R16 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R17 3.81822 0.00004 0.00000 -0.00015 -0.00015 3.81806 R18 4.52084 -0.00001 0.00000 -0.00014 -0.00014 4.52070 R19 4.52102 -0.00002 0.00000 -0.00032 -0.00032 4.52070 R20 5.24782 0.00000 0.00000 -0.00029 -0.00029 5.24753 R21 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R22 2.62529 0.00001 0.00000 0.00005 0.00005 2.62534 R23 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R24 2.62536 0.00001 0.00000 -0.00002 -0.00002 2.62534 R25 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R26 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R27 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 A1 1.98646 0.00001 0.00000 0.00005 0.00005 1.98651 A2 2.07479 -0.00001 0.00000 -0.00005 -0.00005 2.07474 A3 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A4 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A5 2.10315 0.00000 0.00000 0.00000 0.00000 2.10314 A6 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A7 2.07717 -0.00002 0.00000 -0.00010 -0.00010 2.07707 A8 2.07482 -0.00001 0.00000 -0.00007 -0.00007 2.07474 A9 1.98646 0.00001 0.00000 0.00005 0.00005 1.98651 A10 2.07712 0.00000 0.00000 -0.00004 -0.00004 2.07707 A11 1.98657 -0.00001 0.00000 -0.00006 -0.00006 1.98651 A12 2.07467 0.00001 0.00000 0.00007 0.00007 2.07474 A13 2.10308 0.00002 0.00000 0.00006 0.00006 2.10314 A14 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A15 2.06286 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A16 2.07472 0.00000 0.00000 0.00002 0.00002 2.07474 A17 2.07710 -0.00001 0.00000 -0.00003 -0.00003 2.07707 A18 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 D1 2.87113 -0.00001 0.00000 -0.00010 -0.00010 2.87103 D2 -0.62503 -0.00001 0.00000 0.00000 0.00000 -0.62503 D3 0.31566 0.00000 0.00000 -0.00010 -0.00010 0.31556 D4 3.10269 0.00000 0.00000 -0.00001 -0.00001 3.10268 D5 -3.10246 -0.00001 0.00000 -0.00022 -0.00022 -3.10268 D6 0.62504 0.00001 0.00000 -0.00001 -0.00001 0.62503 D7 -0.31544 -0.00001 0.00000 -0.00012 -0.00012 -0.31556 D8 -2.87113 0.00001 0.00000 0.00009 0.00009 -2.87103 D9 -3.10271 0.00000 0.00000 0.00002 0.00002 -3.10268 D10 -0.31549 0.00000 0.00000 -0.00007 -0.00007 -0.31556 D11 0.62494 0.00000 0.00000 0.00009 0.00009 0.62503 D12 -2.87103 0.00000 0.00000 -0.00001 -0.00001 -2.87103 D13 -0.62501 0.00000 0.00000 -0.00002 -0.00002 -0.62503 D14 3.10271 0.00000 0.00000 -0.00002 -0.00002 3.10268 D15 2.87096 0.00000 0.00000 0.00008 0.00008 2.87103 D16 0.31549 0.00000 0.00000 0.00007 0.00007 0.31556 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000321 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-8.435529D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6767 -DE/DX = 0.0 ! ! R5 R(1,13) 2.0204 -DE/DX = 0.0 ! ! R6 R(1,15) 2.3923 -DE/DX = 0.0 ! ! R7 R(1,16) 2.4571 -DE/DX = 0.0 ! ! R8 R(2,11) 2.7769 -DE/DX = 0.0 ! ! R9 R(2,13) 2.3923 -DE/DX = 0.0 ! ! R10 R(3,13) 2.4571 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R13 R(4,13) 2.6767 -DE/DX = 0.0 ! ! R14 R(4,15) 2.7769 -DE/DX = 0.0 ! ! R15 R(6,7) 1.076 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R17 R(6,10) 2.0205 -DE/DX = 0.0 ! ! R18 R(6,12) 2.3923 -DE/DX = 0.0 ! ! R19 R(8,10) 2.3924 -DE/DX = 0.0 ! ! R20 R(8,11) 2.777 -DE/DX = 0.0 ! ! R21 R(9,10) 1.076 -DE/DX = 0.0 ! ! R22 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R24 R(11,13) 1.3893 -DE/DX = 0.0 ! ! R25 R(11,14) 1.0758 -DE/DX = 0.0 ! ! R26 R(13,15) 1.0742 -DE/DX = 0.0 ! ! R27 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.816 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8769 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.008 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1892 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5014 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1915 -DE/DX = 0.0 ! ! A7 A(4,6,7) 119.0132 -DE/DX = 0.0 ! ! A8 A(4,6,8) 118.8783 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.816 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.01 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8221 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8699 -DE/DX = 0.0 ! ! A13 A(10,11,13) 120.4978 -DE/DX = 0.0 ! ! A14 A(10,11,14) 118.1943 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1934 -DE/DX = 0.0 ! ! A16 A(11,13,15) 118.8727 -DE/DX = 0.0 ! ! A17 A(11,13,16) 119.0092 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8185 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5037 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8114 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0861 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.771 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -177.758 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 35.8122 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -18.0736 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -164.5034 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) -177.7719 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) -18.0763 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 35.8066 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -164.4978 -DE/DX = 0.0 ! ! D13 D(10,11,13,15) -35.8104 -DE/DX = 0.0 ! ! D14 D(10,11,13,16) 177.7721 -DE/DX = 0.0 ! ! D15 D(14,11,13,15) 164.4938 -DE/DX = 0.0 ! ! 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FRENCH PROVERB. Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 17:44:21 2011.