Entering Link 1 = C:\G03W\l1.exe PID= 4048. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Feb-2011 ****************************************** %chk=chair_TS_optfreq1.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; ------------- chairTSguess1 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 4 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 H 3 B8 1 A7 6 D6 0 C 3 B9 1 A8 6 D7 0 H 10 B10 3 A9 1 D8 0 C 10 B11 3 A10 1 D9 0 H 12 B12 10 A11 3 D10 0 C 12 B13 10 A12 3 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07557 B2 1.38845 B3 1.07228 B4 1.07395 B5 1.38874 B6 1.07227 B7 1.07395 B8 2.56249 B9 2.21353 B10 1.07395 B11 1.38874 B12 1.07557 B13 1.38845 B14 1.07228 B15 1.07395 A1 117.85498 A2 121.42808 A3 121.12656 A4 124.29797 A5 121.41392 A6 121.12296 A7 121.61542 A8 97.11082 A9 84.21249 A10 89.58126 A11 117.84703 A12 124.29797 A13 121.42808 A14 121.12656 D1 0. D2 -179.95391 D3 179.95635 D4 -179.9473 D5 0. D6 84.59146 D7 82.53236 D8 58.70304 D9 -62.64794 D10 -97.06313 D11 82.98074 D12 179.95635 D13 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3887 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.7547 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.5876 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.7092 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.5366 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0723 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.5625 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.2135 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.3609 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.6045 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.5025 calculate D2E/DX2 analytically ! ! R15 R(5,10) 2.2856 calculate D2E/DX2 analytically ! ! R16 R(5,12) 2.3552 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R19 R(6,14) 2.2007 calculate D2E/DX2 analytically ! ! R20 R(6,15) 2.5229 calculate D2E/DX2 analytically ! ! R21 R(6,16) 2.1967 calculate D2E/DX2 analytically ! ! R22 R(7,14) 2.6411 calculate D2E/DX2 analytically ! ! R23 R(8,12) 2.565 calculate D2E/DX2 analytically ! ! R24 R(8,14) 2.1329 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.0739 calculate D2E/DX2 analytically ! ! R27 R(10,12) 1.3887 calculate D2E/DX2 analytically ! ! R28 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R29 R(12,14) 1.3884 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R31 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.855 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.847 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.298 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4281 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1266 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.4453 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 121.4139 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 121.123 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4631 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 117.4631 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 121.4139 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 121.123 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 117.847 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 124.298 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.855 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 121.4281 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 121.1266 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4453 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.9539 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 179.9563 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0024 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.0091 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 179.9564 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -179.9473 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) 0.0088 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) -179.9473 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 179.9566 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 0.0004 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) 179.9563 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 0.0002 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -179.9561 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 75 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 1.075567 3 6 0 1.227573 0.000000 -0.648732 4 1 0 2.149415 0.000000 -0.101014 5 1 0 1.288862 0.000740 -1.720935 6 6 0 -1.227919 0.000874 -0.648697 7 1 0 -2.149538 0.001675 -0.100630 8 1 0 -1.289289 0.001618 -1.720888 9 1 0 2.319893 2.172618 -1.456756 10 6 0 1.337228 2.178097 -1.027688 11 1 0 1.263765 2.257635 0.040786 12 6 0 0.200698 2.087057 -1.820535 13 1 0 0.335429 2.010205 -2.884859 14 6 0 -1.098033 2.089609 -1.329538 15 1 0 -1.943678 2.017578 -1.984890 16 1 0 -1.293146 2.164736 -0.276133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075567 0.000000 3 C 1.388448 2.116635 0.000000 4 H 2.151787 2.450373 1.072282 0.000000 5 H 2.150066 3.079219 1.073953 1.834311 0.000000 6 C 1.388738 2.116807 2.455492 3.421453 2.735668 7 H 2.151893 2.450297 3.421301 4.298954 3.801051 8 H 2.150285 3.079355 2.735711 3.801142 2.578151 9 H 3.496328 4.063845 2.562486 2.566587 2.418651 10 C 2.754710 3.309980 2.213535 2.502495 2.285567 11 H 2.587602 2.786537 2.360861 2.429280 2.863192 12 C 2.776767 3.575401 2.604496 3.333175 2.355152 13 H 3.532117 4.454033 3.136416 3.883460 2.510320 14 C 2.709209 3.369967 3.199751 4.052365 3.195910 15 H 3.433408 4.149084 3.989081 4.936904 3.819244 16 H 2.536643 2.861014 3.343491 4.070378 3.665665 6 7 8 9 10 6 C 0.000000 7 H 1.072269 0.000000 8 H 1.073946 1.834467 0.000000 9 H 4.237499 5.150524 4.220095 0.000000 10 C 3.385839 4.213524 3.480829 1.072269 0.000000 11 H 3.431741 4.093897 3.835517 1.834467 1.073946 12 C 2.786810 3.581969 2.564965 2.151893 1.388738 13 H 3.388493 4.238064 2.833541 2.450297 2.116807 14 C 2.200734 2.641089 2.132942 3.421301 2.455492 15 H 2.522859 2.767071 2.135887 4.298954 3.421453 16 H 2.196669 2.333033 2.601232 3.801051 2.735668 11 12 13 14 15 11 H 0.000000 12 C 2.150285 0.000000 13 H 3.079355 1.075567 0.000000 14 C 2.735711 1.388448 2.116635 0.000000 15 H 3.801142 2.151787 2.450373 1.072282 0.000000 16 H 2.578151 2.150066 3.079219 1.073953 1.834311 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 -1.165472 -0.726846 0.274035 2 1 0 -1.568983 -1.078592 1.206933 3 6 0 -0.234097 -1.527837 -0.373068 4 1 0 0.077069 -2.467780 0.038602 5 1 0 0.203048 -1.227434 -1.306898 6 6 0 -1.609650 0.499136 -0.203738 7 1 0 -2.331196 1.080905 0.335407 8 1 0 -1.241251 0.900771 -1.129120 9 1 0 2.285368 -1.165030 -0.078111 10 6 0 1.577707 -0.491807 0.364323 11 1 0 1.194411 -0.743991 1.335327 12 6 0 1.170964 0.663581 -0.290070 13 1 0 1.589024 0.865078 -1.260363 14 6 0 0.260768 1.576062 0.226372 15 1 0 -0.020496 2.455160 -0.319399 16 1 0 -0.188311 1.427176 1.190497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354084 3.8546165 2.3943091 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 229.8461471491 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) = -231.571063578 A.U. after 14 cycles Convg = 0.1724D-08 -V/T = 2.0018 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. 47 vectors were produced by pass 4. 4 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.55D-15 Conv= 1.00D-12. Inverted reduced A of dimension 245 with in-core refinement. Isotropic polarizability for W= 0.000000 68.05 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 -- -11.17753 -11.17072 -11.17030 -11.16517 -11.15909 Alpha occ. eigenvalues -- -11.15723 -1.09694 -1.03145 -0.95377 -0.87362 Alpha occ. eigenvalues -- -0.76798 -0.74966 -0.65833 -0.64202 -0.61351 Alpha occ. eigenvalues -- -0.58417 -0.54112 -0.52324 -0.50910 -0.50080 Alpha occ. eigenvalues -- -0.46475 -0.30832 -0.27180 Alpha virt. eigenvalues -- 0.12893 0.18173 0.27175 0.28212 0.29042 Alpha virt. eigenvalues -- 0.29678 0.32732 0.35417 0.36752 0.37184 Alpha virt. eigenvalues -- 0.38828 0.39428 0.41790 0.52930 0.54972 Alpha virt. eigenvalues -- 0.58644 0.59687 0.87040 0.90030 0.92334 Alpha virt. eigenvalues -- 0.93429 0.98389 1.01738 1.01874 1.05879 Alpha virt. eigenvalues -- 1.06415 1.07678 1.12412 1.17129 1.18770 Alpha virt. eigenvalues -- 1.21884 1.28858 1.31032 1.31831 1.34340 Alpha virt. eigenvalues -- 1.36865 1.37295 1.41023 1.41804 1.43175 Alpha virt. eigenvalues -- 1.48760 1.55932 1.63476 1.64778 1.72496 Alpha virt. eigenvalues -- 1.74912 1.83660 2.05266 2.19636 2.25884 Alpha virt. eigenvalues -- 2.63632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.299955 0.404849 0.442089 -0.046366 -0.050130 0.446288 2 H 0.404849 0.453204 -0.038488 -0.001282 0.001817 -0.038642 3 C 0.442089 -0.038488 5.364705 0.391151 0.403537 -0.092200 4 H -0.046366 -0.001282 0.391151 0.455012 -0.020348 0.002332 5 H -0.050130 0.001817 0.403537 -0.020348 0.455606 0.001612 6 C 0.446288 -0.038642 -0.092200 0.002332 0.001612 5.363940 7 H -0.046679 -0.001268 0.002278 -0.000043 0.000006 0.392529 8 H -0.049474 0.001778 0.002005 -0.000001 0.001314 0.403816 9 H 0.000841 -0.000006 -0.004447 -0.000356 -0.000359 0.000043 10 C -0.036297 0.000052 0.054050 -0.004773 -0.020503 -0.010427 11 H -0.005066 0.000483 -0.013789 -0.000644 0.001316 0.000340 12 C -0.050130 0.000200 -0.057021 0.000967 -0.011898 -0.035928 13 H 0.000313 0.000002 -0.000061 -0.000009 0.000603 0.000351 14 C -0.044923 0.000384 -0.018092 0.000146 0.000572 0.032700 15 H 0.001160 -0.000012 0.000154 0.000000 -0.000005 -0.007077 16 H -0.008161 0.000301 0.000577 -0.000004 0.000045 -0.018656 7 8 9 10 11 12 1 C -0.046679 -0.049474 0.000841 -0.036297 -0.005066 -0.050130 2 H -0.001268 0.001778 -0.000006 0.000052 0.000483 0.000200 3 C 0.002278 0.002005 -0.004447 0.054050 -0.013789 -0.057021 4 H -0.000043 -0.000001 -0.000356 -0.004773 -0.000644 0.000967 5 H 0.000006 0.001314 -0.000359 -0.020503 0.001316 -0.011898 6 C 0.392529 0.403816 0.000043 -0.010427 0.000340 -0.035928 7 H 0.458630 -0.020543 0.000000 0.000028 0.000001 0.000934 8 H -0.020543 0.448890 -0.000001 0.000311 0.000024 -0.007753 9 H 0.000000 -0.000001 0.454538 0.390657 -0.020198 -0.047223 10 C 0.000028 0.000311 0.390657 5.344294 0.397953 0.439208 11 H 0.000001 0.000024 -0.020198 0.397953 0.445667 -0.049065 12 C 0.000934 -0.007753 -0.047223 0.439208 -0.049065 5.323038 13 H -0.000007 0.000394 -0.001213 -0.039502 0.001802 0.404414 14 C -0.003336 -0.021915 0.002330 -0.092740 0.001497 0.451583 15 H -0.000063 -0.002111 -0.000044 0.002322 0.000002 -0.047461 16 H -0.001089 0.000902 0.000002 0.001784 0.001321 -0.049758 13 14 15 16 1 C 0.000313 -0.044923 0.001160 -0.008161 2 H 0.000002 0.000384 -0.000012 0.000301 3 C -0.000061 -0.018092 0.000154 0.000577 4 H -0.000009 0.000146 0.000000 -0.000004 5 H 0.000603 0.000572 -0.000005 0.000045 6 C 0.000351 0.032700 -0.007077 -0.018656 7 H -0.000007 -0.003336 -0.000063 -0.001089 8 H 0.000394 -0.021915 -0.002111 0.000902 9 H -0.001213 0.002330 -0.000044 0.000002 10 C -0.039502 -0.092740 0.002322 0.001784 11 H 0.001802 0.001497 0.000002 0.001321 12 C 0.404414 0.451583 -0.047461 -0.049758 13 H 0.453067 -0.038123 -0.001276 0.001790 14 C -0.038123 5.384546 0.394280 0.403240 15 H -0.001276 0.394280 0.461836 -0.020183 16 H 0.001790 0.403240 -0.020183 0.447864 Mulliken atomic charges: 1 1 C -0.258269 2 H 0.216628 3 C -0.436447 4 H 0.224219 5 H 0.236816 6 C -0.441020 7 H 0.218625 8 H 0.242366 9 H 0.225438 10 C -0.426417 11 H 0.238357 12 C -0.264107 13 H 0.217455 14 C -0.452148 15 H 0.218479 16 H 0.240025 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041641 2 H 0.000000 3 C 0.024589 4 H 0.000000 5 H 0.000000 6 C 0.019971 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.037377 11 H 0.000000 12 C -0.046652 13 H 0.000000 14 C 0.006356 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.108716 2 H 0.023913 3 C -0.069448 4 H 0.050856 5 H 0.035675 6 C -0.022860 7 H 0.037349 8 H 0.052846 9 H 0.043889 10 C -0.017931 11 H 0.035014 12 C -0.099431 13 H 0.024942 14 C -0.083762 15 H 0.045540 16 H 0.052125 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.084803 2 H 0.000000 3 C 0.017082 4 H 0.000000 5 H 0.000000 6 C 0.067335 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.060972 11 H 0.000000 12 C -0.074489 13 H 0.000000 14 C 0.013903 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 580.7682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1226 Y= -0.1547 Z= 0.0408 Tot= 0.2015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0355 YY= -38.4127 ZZ= -37.7961 XY= -4.9230 XZ= -3.5141 YZ= -2.4123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6208 YY= 1.0021 ZZ= 1.6186 XY= -4.9230 XZ= -3.5141 YZ= -2.4123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5918 YYY= -1.3902 ZZZ= 0.3281 XYY= -0.4664 XXY= -0.7290 XXZ= 0.8761 XZZ= 0.3905 YZZ= 0.3260 YYZ= -0.2673 XYZ= -0.0336 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -392.1986 YYYY= -324.7553 ZZZZ= -89.9432 XXXY= -22.9094 XXXZ= -18.8740 YYYX= -18.4836 YYYZ= -12.8345 ZZZX= -7.0971 ZZZY= -5.0478 XXYY= -120.8293 XXZZ= -78.5706 YYZZ= -71.0321 XXYZ= -2.7464 YYXZ= -5.7437 ZZXY= -2.3141 N-N= 2.298461471491D+02 E-N=-9.978118491264D+02 KE= 2.311586523686D+02 Exact polarizability: 79.986 -1.867 74.510 2.015 0.392 49.659 Approx polarizability: 76.199 -4.826 73.794 -1.526 -1.576 44.624 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003750400 -0.045131404 -0.003896844 2 1 0.000116156 0.001579331 0.000445814 3 6 -0.008931183 0.034715462 -0.001730085 4 1 -0.000025729 -0.009656218 -0.000071284 5 1 0.002022710 -0.024875169 0.006031199 6 6 0.024567931 0.022613884 -0.008502304 7 1 0.000165555 -0.001997467 -0.000125091 8 1 -0.001588183 -0.030090671 0.006234786 9 1 -0.000315925 0.006124090 -0.000358507 10 6 -0.018123304 -0.039171380 0.003910534 11 1 0.000967654 0.019089783 -0.005087794 12 6 -0.011654857 0.052546992 0.001329182 13 1 0.000455988 -0.001414814 -0.000454258 14 6 0.016854523 -0.018392220 0.009791205 15 1 0.000391816 0.007906384 -0.000247497 16 1 -0.001152751 0.026153418 -0.007269056 ------------------------------------------------------------------- Cartesian Forces: Max 0.052546992 RMS 0.016441046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019242590 RMS 0.007914811 Search for a saddle point. Step number 1 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04516 0.00728 0.01226 0.01447 0.01540 Eigenvalues --- 0.01727 0.02031 0.02233 0.02331 0.02359 Eigenvalues --- 0.02421 0.02841 0.03255 0.03406 0.03770 Eigenvalues --- 0.04759 0.08496 0.09285 0.10722 0.11131 Eigenvalues --- 0.11921 0.12359 0.12470 0.12728 0.15441 Eigenvalues --- 0.15643 0.17465 0.20652 0.29033 0.36129 Eigenvalues --- 0.36811 0.37499 0.38174 0.38607 0.39151 Eigenvalues --- 0.39210 0.39802 0.40252 0.40365 0.46250 Eigenvalues --- 0.48765 0.489071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00061 0.13434 -0.12506 -0.13742 -0.01624 R6 R7 R8 R9 R10 1 0.15772 -0.03806 0.00489 0.00343 -0.19480 R11 R12 R13 R14 R15 1 -0.34877 -0.04896 -0.13672 -0.16395 -0.03789 R16 R17 R18 R19 R20 1 -0.01024 -0.01455 -0.00012 0.37916 0.23050 R21 R22 R23 R24 R25 1 -0.01854 0.29526 0.01643 -0.04622 0.00782 R26 R27 R28 R29 R30 1 0.00399 0.13008 -0.00086 -0.12599 -0.00850 R31 A1 A2 A3 A4 1 -0.00022 -0.03315 0.01326 0.01990 -0.01946 A5 A6 A7 A8 A9 1 -0.01373 0.03340 0.01325 0.01368 -0.02716 A10 A11 A12 A13 A14 1 0.02464 -0.00760 -0.01726 -0.01827 -0.00765 A15 A16 A17 A18 D1 1 0.02594 0.01367 0.02406 -0.03754 0.18441 D2 D3 D4 D5 D6 1 -0.12211 0.19961 -0.10691 0.18476 -0.12473 D7 D8 D9 D10 D11 1 0.16957 -0.13991 0.17905 0.15359 -0.11215 D12 D13 D14 D15 D16 1 -0.13761 0.20783 -0.08954 0.18238 -0.11499 RFO step: Lambda0=1.976225210D-05 Lambda=-3.91351628D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.03310820 RMS(Int)= 0.00115283 Iteration 2 RMS(Cart)= 0.00102070 RMS(Int)= 0.00065446 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00065446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 0.00045 0.00000 -0.00049 -0.00049 2.03204 R2 2.62379 -0.01350 0.00000 -0.00571 -0.00606 2.61772 R3 2.62433 -0.01924 0.00000 -0.01199 -0.01223 2.61210 R4 5.20565 -0.00307 0.00000 -0.02233 -0.02236 5.18328 R5 4.88986 0.00127 0.00000 0.03494 0.03565 4.92551 R6 5.11966 0.00210 0.00000 0.00145 0.00136 5.12103 R7 4.79356 0.00280 0.00000 0.04963 0.05005 4.84361 R8 2.02632 -0.00214 0.00000 -0.00078 -0.00069 2.02563 R9 2.02948 -0.00703 0.00000 -0.00477 -0.00466 2.02482 R10 4.84240 0.00128 0.00000 -0.01625 -0.01674 4.82566 R11 4.18297 -0.00345 0.00000 -0.05373 -0.05361 4.12936 R12 4.46138 0.00324 0.00000 0.01764 0.01743 4.47881 R13 4.92178 0.00566 0.00000 0.02398 0.02406 4.94585 R14 4.72903 0.00445 0.00000 0.00850 0.00832 4.73735 R15 4.31909 0.00417 0.00000 0.02489 0.02454 4.34364 R16 4.45059 0.00883 0.00000 0.08641 0.08691 4.53750 R17 2.02630 0.00105 0.00000 0.00176 0.00194 2.02824 R18 2.02946 -0.00942 0.00000 -0.00709 -0.00701 2.02245 R19 4.15878 0.00017 0.00000 -0.03690 -0.03701 4.12178 R20 4.76751 0.00441 0.00000 -0.00139 -0.00139 4.76613 R21 4.15110 0.01220 0.00000 0.07338 0.07308 4.22418 R22 4.99093 -0.00217 0.00000 -0.03798 -0.03829 4.95264 R23 4.84708 -0.00220 0.00000 0.02511 0.02586 4.87294 R24 4.03068 0.01732 0.00000 0.09700 0.09660 4.12728 R25 2.02630 -0.00083 0.00000 0.00062 0.00088 2.02717 R26 2.02946 -0.00494 0.00000 -0.00364 -0.00361 2.02586 R27 2.62433 -0.01619 0.00000 -0.00726 -0.00741 2.61692 R28 2.03253 0.00061 0.00000 -0.00018 -0.00018 2.03234 R29 2.62379 -0.01816 0.00000 -0.01244 -0.01276 2.61103 R30 2.02632 -0.00287 0.00000 -0.00035 -0.00035 2.02597 R31 2.02948 -0.00815 0.00000 -0.00634 -0.00628 2.02320 A1 2.05696 0.00568 0.00000 0.01090 0.01089 2.06785 A2 2.05682 0.00592 0.00000 0.01229 0.01227 2.06909 A3 2.16941 -0.01160 0.00000 -0.02322 -0.02418 2.14523 A4 2.11932 0.00204 0.00000 0.00600 0.00475 2.12407 A5 2.11406 -0.00261 0.00000 -0.01147 -0.01314 2.10092 A6 2.04981 0.00057 0.00000 0.00554 0.00434 2.05415 A7 2.11907 -0.00179 0.00000 0.00290 0.00174 2.12081 A8 2.11399 0.00278 0.00000 -0.00449 -0.00628 2.10771 A9 2.05012 -0.00097 0.00000 0.00166 0.00062 2.05074 A10 2.05012 -0.00032 0.00000 0.00338 0.00213 2.05225 A11 2.11907 -0.00012 0.00000 0.00394 0.00260 2.12167 A12 2.11399 0.00043 0.00000 -0.00740 -0.00929 2.10470 A13 2.05682 0.00412 0.00000 0.00941 0.00934 2.06616 A14 2.16941 -0.00893 0.00000 -0.02048 -0.02130 2.14811 A15 2.05696 0.00482 0.00000 0.01109 0.01103 2.06799 A16 2.11932 0.00076 0.00000 0.00483 0.00388 2.12320 A17 2.11406 0.00015 0.00000 -0.00737 -0.00875 2.10531 A18 2.04981 -0.00091 0.00000 0.00248 0.00152 2.05133 D1 0.00000 0.00974 0.00000 0.06147 0.06137 0.06137 D2 -3.14079 -0.00662 0.00000 -0.03826 -0.03829 3.10411 D3 3.14083 0.00027 0.00000 0.01272 0.01298 -3.12937 D4 0.00004 -0.01610 0.00000 -0.08701 -0.08667 -0.08663 D5 0.00016 -0.00795 0.00000 -0.05139 -0.05140 -0.05124 D6 3.14083 0.00822 0.00000 0.04712 0.04702 -3.09534 D7 -3.14067 0.00153 0.00000 -0.00265 -0.00298 3.13953 D8 0.00000 0.01769 0.00000 0.09586 0.09544 0.09544 D9 0.00015 0.00900 0.00000 0.05786 0.05795 0.05811 D10 -3.14067 -0.00028 0.00000 0.00960 0.01012 -3.13056 D11 3.14083 -0.00863 0.00000 -0.04636 -0.04615 3.09469 D12 0.00001 -0.01791 0.00000 -0.09462 -0.09398 -0.09397 D13 3.14083 0.00104 0.00000 -0.00344 -0.00359 3.13724 D14 0.00000 0.01540 0.00000 0.08583 0.08553 0.08553 D15 0.00000 -0.00824 0.00000 -0.05171 -0.05148 -0.05147 D16 -3.14083 0.00611 0.00000 0.03757 0.03764 -3.10318 Item Value Threshold Converged? Maximum Force 0.019243 0.000450 NO RMS Force 0.007915 0.000300 NO Maximum Displacement 0.100077 0.001800 NO RMS Displacement 0.033385 0.001200 NO Predicted change in Energy=-1.385249D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000450 -0.008802 0.007860 2 1 0 -0.011843 0.007171 1.082981 3 6 0 1.225208 0.009877 -0.639061 4 1 0 2.149277 -0.016398 -0.096466 5 1 0 1.273975 -0.039814 -1.708283 6 6 0 -1.205758 0.009991 -0.666950 7 1 0 -2.142181 -0.007014 -0.142748 8 1 0 -1.236330 -0.047404 -1.735208 9 1 0 2.306930 2.172484 -1.460053 10 6 0 1.322761 2.156926 -1.033523 11 1 0 1.239565 2.284202 0.027676 12 6 0 0.189540 2.099184 -1.827369 13 1 0 0.315022 2.014851 -2.892159 14 6 0 -1.092468 2.090453 -1.312135 15 1 0 -1.954266 2.049210 -1.948527 16 1 0 -1.258624 2.207522 -0.260975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075310 0.000000 3 C 1.385239 2.120314 0.000000 4 H 2.151372 2.462131 1.071916 0.000000 5 H 2.137282 3.073547 1.071487 1.834300 0.000000 6 C 1.382266 2.118419 2.431126 3.403294 2.689969 7 H 2.147918 2.457834 3.403809 4.291718 3.757938 8 H 2.137615 3.073196 2.695179 3.761485 2.510461 9 H 3.497518 4.065994 2.553629 2.583685 2.454155 10 C 2.742875 3.298818 2.185163 2.506899 2.298553 11 H 2.606466 2.804382 2.370084 2.477043 2.900997 12 C 2.801326 3.589876 2.617229 3.363374 2.401144 13 H 3.550245 4.465351 3.150367 3.912335 2.557890 14 C 2.709932 3.353266 3.186447 4.052849 3.208586 15 H 3.447285 4.139199 3.997829 4.953376 3.852698 16 H 2.563129 2.863952 3.337965 4.072673 3.682292 6 7 8 9 10 6 C 0.000000 7 H 1.073296 0.000000 8 H 1.070235 1.832519 0.000000 9 H 4.200520 5.126411 4.190263 0.000000 10 C 3.337231 4.181141 3.449693 1.072734 0.000000 11 H 3.410886 4.088388 3.830692 1.834417 1.072037 12 C 2.767337 3.565241 2.578651 2.150264 1.384816 13 H 3.359136 4.205360 2.828096 2.458348 2.119021 14 C 2.181151 2.620827 2.184061 3.403603 2.432154 15 H 2.522125 2.743029 2.226371 4.290873 3.404077 16 H 2.235341 2.387220 2.694170 3.761940 2.694984 11 12 13 14 15 11 H 0.000000 12 C 2.139621 0.000000 13 H 3.074535 1.075470 0.000000 14 C 2.696481 1.381697 2.117362 0.000000 15 H 3.763131 2.147809 2.457904 1.072097 0.000000 16 H 2.515978 2.136003 3.071908 1.070631 1.832160 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 -1.248916 -0.596387 0.281070 2 1 0 -1.679961 -0.880627 1.224309 3 6 0 -0.402328 -1.489936 -0.354338 4 1 0 -0.215144 -2.467957 0.042451 5 1 0 0.016720 -1.252244 -1.311409 6 6 0 -1.519071 0.665046 -0.215381 7 1 0 -2.180545 1.338925 0.294819 8 1 0 -1.143297 0.969646 -1.170062 9 1 0 2.135166 -1.402078 -0.081526 10 6 0 1.492455 -0.658128 0.347681 11 1 0 1.121724 -0.833985 1.338083 12 6 0 1.244455 0.543393 -0.294627 13 1 0 1.670051 0.699058 -1.269959 14 6 0 0.432759 1.528131 0.235023 15 1 0 0.259571 2.452027 -0.280547 16 1 0 0.019588 1.424520 1.217267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5753561 3.8749310 2.4154363 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 230.5136545715 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) = -231.584858648 A.U. after 14 cycles Convg = 0.4706D-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 -0.001945830 -0.037947625 -0.002425706 2 1 0.000059335 0.001491424 0.000245602 3 6 -0.005034817 0.030940799 -0.002017405 4 1 0.000133372 -0.007834699 -0.000177190 5 1 0.003051998 -0.021837622 0.004368022 6 6 0.016419665 0.019525631 -0.006731058 7 1 0.000560338 -0.001356473 -0.000808570 8 1 -0.002365606 -0.025602732 0.003838313 9 1 -0.000513657 0.004805693 0.000126659 10 6 -0.012510587 -0.034099986 0.004315624 11 1 0.001906831 0.016506287 -0.003772730 12 6 -0.008458651 0.044772549 -0.000202811 13 1 0.000330877 -0.001366946 -0.000234385 14 6 0.010375336 -0.016982288 0.008322763 15 1 0.000120310 0.006151415 -0.000032662 16 1 -0.002128912 0.022834572 -0.004814466 ------------------------------------------------------------------- Cartesian Forces: Max 0.044772549 RMS 0.013816048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014304307 RMS 0.005955487 Search for a saddle point. Step number 2 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04509 0.00774 0.01224 0.01456 0.01538 Eigenvalues --- 0.01685 0.02035 0.02233 0.02325 0.02360 Eigenvalues --- 0.02419 0.02841 0.03254 0.03404 0.03765 Eigenvalues --- 0.04771 0.08573 0.09280 0.10695 0.11107 Eigenvalues --- 0.11916 0.12342 0.12454 0.12711 0.15431 Eigenvalues --- 0.15634 0.17459 0.20657 0.29026 0.36126 Eigenvalues --- 0.36799 0.37497 0.38167 0.38596 0.39150 Eigenvalues --- 0.39203 0.39779 0.40240 0.40366 0.46246 Eigenvalues --- 0.48762 0.490131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00060 0.13329 -0.12620 -0.13867 -0.01380 R6 R7 R8 R9 R10 1 0.15976 -0.03724 0.00544 0.00347 -0.19637 R11 R12 R13 R14 R15 1 -0.35041 -0.04925 -0.13645 -0.16539 -0.03755 R16 R17 R18 R19 R20 1 -0.00696 -0.01449 0.00009 0.37916 0.22819 R21 R22 R23 R24 R25 1 -0.01765 0.29428 0.01792 -0.04571 0.00823 R26 R27 R28 R29 R30 1 0.00409 0.12907 -0.00087 -0.12616 -0.00756 R31 A1 A2 A3 A4 1 -0.00011 -0.03236 0.01411 0.01888 -0.02766 A5 A6 A7 A8 A9 1 -0.02350 0.02575 0.02201 0.02120 -0.01834 A10 A11 A12 A13 A14 1 0.01702 -0.01538 -0.02722 -0.01804 -0.00916 A15 A16 A17 A18 D1 1 0.02620 0.02041 0.03144 -0.02990 0.18564 D2 D3 D4 D5 D6 1 -0.12213 0.20141 -0.10636 0.18376 -0.12312 D7 D8 D9 D10 D11 1 0.16922 -0.13767 0.17975 0.15500 -0.11268 D12 D13 D14 D15 D16 1 -0.13744 0.20617 -0.08733 0.18025 -0.11324 RFO step: Lambda0=1.916509280D-05 Lambda=-3.14014751D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.02998639 RMS(Int)= 0.00102728 Iteration 2 RMS(Cart)= 0.00085501 RMS(Int)= 0.00060798 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00060798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03204 0.00027 0.00000 -0.00043 -0.00043 2.03161 R2 2.61772 -0.00816 0.00000 -0.00228 -0.00249 2.61523 R3 2.61210 -0.01195 0.00000 -0.00614 -0.00630 2.60581 R4 5.18328 -0.00280 0.00000 -0.02577 -0.02594 5.15734 R5 4.92551 0.00266 0.00000 0.04216 0.04272 4.96823 R6 5.12103 0.00136 0.00000 -0.00496 -0.00510 5.11593 R7 4.84361 0.00400 0.00000 0.05619 0.05654 4.90015 R8 2.02563 -0.00119 0.00000 -0.00003 -0.00002 2.02561 R9 2.02482 -0.00443 0.00000 -0.00258 -0.00248 2.02233 R10 4.82566 -0.00014 0.00000 -0.02287 -0.02316 4.80250 R11 4.12936 -0.00434 0.00000 -0.05775 -0.05766 4.07170 R12 4.47881 0.00246 0.00000 0.01511 0.01490 4.49371 R13 4.94585 0.00433 0.00000 0.01870 0.01868 4.96453 R14 4.73735 0.00285 0.00000 0.00232 0.00230 4.73965 R15 4.34364 0.00328 0.00000 0.02392 0.02361 4.36725 R16 4.53750 0.00931 0.00000 0.09494 0.09530 4.63280 R17 2.02824 0.00077 0.00000 0.00126 0.00140 2.02964 R18 2.02245 -0.00587 0.00000 -0.00383 -0.00377 2.01868 R19 4.12178 -0.00119 0.00000 -0.04258 -0.04264 4.07913 R20 4.76613 0.00282 0.00000 -0.00702 -0.00697 4.75915 R21 4.22418 0.01006 0.00000 0.07055 0.07035 4.29453 R22 4.95264 -0.00282 0.00000 -0.04298 -0.04322 4.90942 R23 4.87294 0.00015 0.00000 0.03449 0.03510 4.90804 R24 4.12728 0.01404 0.00000 0.09195 0.09164 4.21891 R25 2.02717 -0.00038 0.00000 0.00081 0.00097 2.02814 R26 2.02586 -0.00308 0.00000 -0.00192 -0.00189 2.02397 R27 2.61692 -0.00986 0.00000 -0.00314 -0.00319 2.61373 R28 2.03234 0.00038 0.00000 -0.00026 -0.00026 2.03208 R29 2.61103 -0.01130 0.00000 -0.00655 -0.00679 2.60424 R30 2.02597 -0.00175 0.00000 0.00021 0.00018 2.02615 R31 2.02320 -0.00508 0.00000 -0.00348 -0.00345 2.01975 A1 2.06785 0.00382 0.00000 0.00702 0.00695 2.07480 A2 2.06909 0.00402 0.00000 0.00813 0.00805 2.07714 A3 2.14523 -0.00815 0.00000 -0.01715 -0.01801 2.12723 A4 2.12407 0.00117 0.00000 0.00062 -0.00061 2.12345 A5 2.10092 -0.00249 0.00000 -0.01012 -0.01169 2.08923 A6 2.05415 0.00017 0.00000 0.00143 0.00018 2.05433 A7 2.12081 -0.00129 0.00000 -0.00011 -0.00125 2.11956 A8 2.10771 0.00108 0.00000 -0.00608 -0.00769 2.10002 A9 2.05074 -0.00088 0.00000 -0.00152 -0.00256 2.04818 A10 2.05225 -0.00050 0.00000 -0.00029 -0.00154 2.05071 A11 2.12167 -0.00031 0.00000 -0.00048 -0.00178 2.11989 A12 2.10470 -0.00048 0.00000 -0.00801 -0.00971 2.09499 A13 2.06616 0.00279 0.00000 0.00625 0.00610 2.07225 A14 2.14811 -0.00638 0.00000 -0.01533 -0.01602 2.13209 A15 2.06799 0.00330 0.00000 0.00718 0.00705 2.07504 A16 2.12320 0.00043 0.00000 0.00084 -0.00011 2.12309 A17 2.10531 -0.00049 0.00000 -0.00723 -0.00853 2.09679 A18 2.05133 -0.00083 0.00000 -0.00019 -0.00119 2.05015 D1 0.06137 0.00837 0.00000 0.05983 0.05962 0.12099 D2 3.10411 -0.00554 0.00000 -0.03826 -0.03823 3.06588 D3 -3.12937 0.00096 0.00000 0.01157 0.01160 -3.11777 D4 -0.08663 -0.01295 0.00000 -0.08652 -0.08625 -0.17288 D5 -0.05124 -0.00678 0.00000 -0.05081 -0.05079 -0.10203 D6 -3.09534 0.00679 0.00000 0.04472 0.04453 -3.05081 D7 3.13953 0.00063 0.00000 -0.00249 -0.00267 3.13686 D8 0.09544 0.01421 0.00000 0.09304 0.09264 0.18808 D9 0.05811 0.00786 0.00000 0.05700 0.05694 0.11505 D10 -3.13056 0.00061 0.00000 0.00910 0.00934 -3.12121 D11 3.09469 -0.00705 0.00000 -0.04379 -0.04355 3.05114 D12 -0.09397 -0.01430 0.00000 -0.09169 -0.09115 -0.18513 D13 3.13724 0.00039 0.00000 -0.00297 -0.00299 3.13425 D14 0.08553 0.01244 0.00000 0.08550 0.08518 0.17071 D15 -0.05147 -0.00688 0.00000 -0.05094 -0.05069 -0.10216 D16 -3.10318 0.00516 0.00000 0.03753 0.03748 -3.06570 Item Value Threshold Converged? Maximum Force 0.014304 0.000450 NO RMS Force 0.005955 0.000300 NO Maximum Displacement 0.087001 0.001800 NO RMS Displacement 0.030183 0.001200 NO Predicted change in Energy=-1.113078D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000913 -0.016640 0.010641 2 1 0 -0.023811 0.015079 1.084971 3 6 0 1.226477 0.021020 -0.631081 4 1 0 2.148479 -0.029504 -0.086703 5 1 0 1.271018 -0.079895 -1.695554 6 6 0 -1.187931 0.020203 -0.687034 7 1 0 -2.135204 -0.013753 -0.181984 8 1 0 -1.193674 -0.093443 -1.749197 9 1 0 2.294640 2.169932 -1.467618 10 6 0 1.311819 2.135209 -1.037837 11 1 0 1.226279 2.309405 0.015471 12 6 0 0.178109 2.110483 -1.829750 13 1 0 0.293498 2.018336 -2.894894 14 6 0 -1.091107 2.089649 -1.293255 15 1 0 -1.964506 2.077251 -1.915040 16 1 0 -1.233738 2.249109 -0.246079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075083 0.000000 3 C 1.383920 2.123227 0.000000 4 H 2.149809 2.468532 1.071908 0.000000 5 H 2.127973 3.068700 1.070173 1.833270 0.000000 6 C 1.378933 2.120189 2.415057 3.390353 2.659617 7 H 2.144786 2.462516 3.391725 4.284771 3.727951 8 H 2.128371 3.068039 2.668412 3.733358 2.465313 9 H 3.496789 4.066242 2.541375 2.601117 2.482233 10 C 2.729146 3.284079 2.154652 2.508114 2.311048 11 H 2.629074 2.823205 2.377968 2.516225 2.939109 12 C 2.818348 3.595426 2.627116 3.391182 2.451574 13 H 3.559335 4.466884 3.159837 3.939611 2.607016 14 C 2.707233 3.331505 3.176303 4.054812 3.232399 15 H 3.457672 4.125399 4.007369 4.969696 3.894877 16 H 2.593046 2.868189 3.341447 4.081283 3.714706 6 7 8 9 10 6 C 0.000000 7 H 1.074037 0.000000 8 H 1.068241 1.830023 0.000000 9 H 4.166408 5.103416 4.167793 0.000000 10 C 3.293185 4.151204 3.427889 1.073245 0.000000 11 H 3.400348 4.090919 3.839779 1.833140 1.071036 12 C 2.746113 3.546678 2.597223 2.148111 1.383126 13 H 3.325931 4.169876 2.825583 2.462654 2.121155 14 C 2.158585 2.597953 2.232554 3.391185 2.416893 15 H 2.518435 2.721198 2.309459 4.283585 3.392219 16 H 2.272568 2.436657 2.783617 3.734686 2.668279 11 12 13 14 15 11 H 0.000000 12 C 2.131448 0.000000 13 H 3.070020 1.075332 0.000000 14 C 2.670456 1.378104 2.118364 0.000000 15 H 3.736559 2.144569 2.462147 1.072191 0.000000 16 H 2.474616 2.126156 3.066256 1.068807 1.830024 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 -1.304328 -0.482717 0.286359 2 1 0 -1.747068 -0.706639 1.240111 3 6 0 -0.531654 -1.448181 -0.335000 4 1 0 -0.454133 -2.443652 0.054888 5 1 0 -0.142283 -1.265963 -1.315029 6 6 0 -1.429303 0.791223 -0.226393 7 1 0 -2.034363 1.533823 0.259409 8 1 0 -1.070532 1.015379 -1.207299 9 1 0 1.994648 -1.578863 -0.091469 10 6 0 1.407579 -0.785757 0.330654 11 1 0 1.067404 -0.905181 1.339186 12 6 0 1.293461 0.441079 -0.297748 13 1 0 1.717329 0.560799 -1.278738 14 6 0 0.562917 1.477032 0.242879 15 1 0 0.485456 2.426992 -0.248212 16 1 0 0.191511 1.407223 1.242645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6012057 3.9011635 2.4344567 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 231.0403654660 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) = -231.595849936 A.U. after 14 cycles Convg = 0.4242D-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 -0.000935274 -0.031293883 -0.001339712 2 1 0.000008859 0.001342287 0.000139757 3 6 -0.002766061 0.026771520 -0.002228606 4 1 0.000312799 -0.006010351 -0.000335333 5 1 0.003750945 -0.018701681 0.003236610 6 6 0.010731470 0.016280408 -0.005066997 7 1 0.000746372 -0.000789986 -0.001174581 8 1 -0.002848330 -0.021083368 0.002172378 9 1 -0.000573486 0.003566344 0.000531995 10 6 -0.008674530 -0.028871492 0.004240868 11 1 0.002613344 0.013813632 -0.002774037 12 6 -0.005987025 0.037526517 -0.001165743 13 1 0.000226755 -0.001254842 -0.000123836 14 6 0.006235124 -0.015154205 0.006782021 15 1 -0.000078257 0.004655416 0.000161830 16 1 -0.002762706 0.019203686 -0.003056616 ------------------------------------------------------------------- Cartesian Forces: Max 0.037526517 RMS 0.011460159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011165615 RMS 0.004489358 Search for a saddle point. Step number 3 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04491 0.00864 0.01222 0.01477 0.01539 Eigenvalues --- 0.01663 0.02045 0.02231 0.02322 0.02364 Eigenvalues --- 0.02415 0.02844 0.03259 0.03400 0.03763 Eigenvalues --- 0.04812 0.08690 0.09265 0.10620 0.11040 Eigenvalues --- 0.11901 0.12298 0.12410 0.12665 0.15404 Eigenvalues --- 0.15607 0.17444 0.20657 0.29003 0.36117 Eigenvalues --- 0.36763 0.37480 0.38145 0.38562 0.39140 Eigenvalues --- 0.39187 0.39719 0.40188 0.40370 0.46236 Eigenvalues --- 0.48738 0.492321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00056 0.13221 -0.12736 -0.14105 -0.01070 R6 R7 R8 R9 R10 1 0.16118 -0.03471 0.00575 0.00353 -0.19895 R11 R12 R13 R14 R15 1 -0.35437 -0.04905 -0.13631 -0.16687 -0.03683 R16 R17 R18 R19 R20 1 -0.00166 -0.01430 0.00019 0.37751 0.22517 R21 R22 R23 R24 R25 1 -0.01457 0.29172 0.02036 -0.04228 0.00846 R26 R27 R28 R29 R30 1 0.00409 0.12810 -0.00091 -0.12643 -0.00664 R31 A1 A2 A3 A4 1 -0.00007 -0.03143 0.01516 0.01744 -0.03619 A5 A6 A7 A8 A9 1 -0.03379 0.01791 0.03046 0.02796 -0.00957 A10 A11 A12 A13 A14 1 0.00940 -0.02328 -0.03755 -0.01767 -0.01108 A15 A16 A17 A18 D1 1 0.02658 0.02700 0.03822 -0.02212 0.18803 D2 D3 D4 D5 D6 1 -0.12319 0.20296 -0.10827 0.18084 -0.12027 D7 D8 D9 D10 D11 1 0.16841 -0.13270 0.18162 0.15609 -0.11407 D12 D13 D14 D15 D16 1 -0.13959 0.20437 -0.08240 0.17649 -0.11028 RFO step: Lambda0=3.980571232D-05 Lambda=-2.40110510D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.02751617 RMS(Int)= 0.00088913 Iteration 2 RMS(Cart)= 0.00069095 RMS(Int)= 0.00054168 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00054168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03161 0.00018 0.00000 -0.00025 -0.00025 2.03136 R2 2.61523 -0.00440 0.00000 -0.00014 -0.00019 2.61504 R3 2.60581 -0.00695 0.00000 -0.00075 -0.00082 2.60499 R4 5.15734 -0.00249 0.00000 -0.02612 -0.02639 5.13094 R5 4.96823 0.00340 0.00000 0.05027 0.05064 5.01887 R6 5.11593 0.00075 0.00000 -0.01090 -0.01106 5.10486 R7 4.90015 0.00449 0.00000 0.06271 0.06294 4.96309 R8 2.02561 -0.00047 0.00000 0.00078 0.00072 2.02633 R9 2.02233 -0.00268 0.00000 -0.00110 -0.00103 2.02131 R10 4.80250 -0.00098 0.00000 -0.02614 -0.02623 4.77628 R11 4.07170 -0.00460 0.00000 -0.05680 -0.05666 4.01504 R12 4.49371 0.00170 0.00000 0.01207 0.01186 4.50557 R13 4.96453 0.00317 0.00000 0.01648 0.01633 4.98086 R14 4.73965 0.00164 0.00000 -0.00314 -0.00303 4.73662 R15 4.36725 0.00252 0.00000 0.02431 0.02408 4.39133 R16 4.63280 0.00907 0.00000 0.10557 0.10578 4.73858 R17 2.02964 0.00052 0.00000 0.00092 0.00102 2.03066 R18 2.01868 -0.00337 0.00000 -0.00113 -0.00108 2.01760 R19 4.07913 -0.00186 0.00000 -0.04852 -0.04847 4.03067 R20 4.75915 0.00175 0.00000 -0.01154 -0.01146 4.74769 R21 4.29453 0.00792 0.00000 0.06564 0.06556 4.36009 R22 4.90942 -0.00293 0.00000 -0.04818 -0.04836 4.86106 R23 4.90804 0.00173 0.00000 0.04546 0.04587 4.95391 R24 4.21891 0.01092 0.00000 0.08487 0.08462 4.30354 R25 2.02814 -0.00009 0.00000 0.00087 0.00091 2.02905 R26 2.02397 -0.00178 0.00000 -0.00059 -0.00055 2.02341 R27 2.61373 -0.00549 0.00000 -0.00072 -0.00066 2.61307 R28 2.03208 0.00025 0.00000 -0.00019 -0.00019 2.03189 R29 2.60424 -0.00654 0.00000 -0.00089 -0.00103 2.60321 R30 2.02615 -0.00100 0.00000 0.00072 0.00068 2.02683 R31 2.01975 -0.00288 0.00000 -0.00113 -0.00113 2.01863 A1 2.07480 0.00238 0.00000 0.00327 0.00313 2.07794 A2 2.07714 0.00252 0.00000 0.00361 0.00345 2.08059 A3 2.12723 -0.00539 0.00000 -0.01092 -0.01166 2.11557 A4 2.12345 0.00050 0.00000 -0.00392 -0.00499 2.11846 A5 2.08923 -0.00202 0.00000 -0.00680 -0.00813 2.08110 A6 2.05433 -0.00036 0.00000 -0.00446 -0.00563 2.04870 A7 2.11956 -0.00099 0.00000 -0.00361 -0.00471 2.11485 A8 2.10002 0.00022 0.00000 -0.00524 -0.00662 2.09340 A9 2.04818 -0.00095 0.00000 -0.00589 -0.00694 2.04124 A10 2.05071 -0.00083 0.00000 -0.00560 -0.00674 2.04396 A11 2.11989 -0.00054 0.00000 -0.00479 -0.00591 2.11398 A12 2.09499 -0.00071 0.00000 -0.00561 -0.00700 2.08799 A13 2.07225 0.00172 0.00000 0.00288 0.00267 2.07492 A14 2.13209 -0.00427 0.00000 -0.00965 -0.01022 2.12187 A15 2.07504 0.00209 0.00000 0.00289 0.00268 2.07772 A16 2.12309 0.00012 0.00000 -0.00339 -0.00438 2.11871 A17 2.09679 -0.00060 0.00000 -0.00544 -0.00666 2.09013 A18 2.05015 -0.00095 0.00000 -0.00435 -0.00541 2.04473 D1 0.12099 0.00685 0.00000 0.05464 0.05438 0.17537 D2 3.06588 -0.00452 0.00000 -0.03718 -0.03710 3.02878 D3 -3.11777 0.00112 0.00000 0.00609 0.00592 -3.11184 D4 -0.17288 -0.01025 0.00000 -0.08573 -0.08555 -0.25843 D5 -0.10203 -0.00552 0.00000 -0.05035 -0.05030 -0.15233 D6 -3.05081 0.00528 0.00000 0.04145 0.04124 -3.00957 D7 3.13686 0.00022 0.00000 -0.00171 -0.00176 3.13510 D8 0.18808 0.01102 0.00000 0.09009 0.08979 0.27786 D9 0.11505 0.00655 0.00000 0.05290 0.05275 0.16780 D10 -3.12121 0.00092 0.00000 0.00487 0.00486 -3.11635 D11 3.05114 -0.00554 0.00000 -0.04011 -0.03991 3.01123 D12 -0.18513 -0.01117 0.00000 -0.08814 -0.08779 -0.27292 D13 3.13425 0.00012 0.00000 -0.00307 -0.00297 3.13128 D14 0.17071 0.00982 0.00000 0.08572 0.08540 0.25611 D15 -0.10216 -0.00553 0.00000 -0.05117 -0.05093 -0.15309 D16 -3.06570 0.00417 0.00000 0.03761 0.03744 -3.02826 Item Value Threshold Converged? Maximum Force 0.011166 0.000450 NO RMS Force 0.004489 0.000300 NO Maximum Displacement 0.080648 0.001800 NO RMS Displacement 0.027648 0.001200 NO Predicted change in Energy=-8.739965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001419 -0.024245 0.008500 2 1 0 -0.036159 0.023660 1.081723 3 6 0 1.230867 0.032126 -0.624139 4 1 0 2.146987 -0.037927 -0.071313 5 1 0 1.281663 -0.119560 -1.681739 6 6 0 -1.174368 0.031253 -0.708933 7 1 0 -2.128685 -0.018520 -0.217490 8 1 0 -1.163686 -0.136121 -1.763345 9 1 0 2.282751 2.164843 -1.480469 10 6 0 1.304229 2.114137 -1.041358 11 1 0 1.226655 2.332113 0.004091 12 6 0 0.166762 2.121762 -1.827602 13 1 0 0.271190 2.021959 -2.893086 14 6 0 -1.093711 2.086685 -1.272947 15 1 0 -1.974174 2.102149 -1.885245 16 1 0 -1.220480 2.288125 -0.231588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074948 0.000000 3 C 1.383818 2.124945 0.000000 4 H 2.147096 2.469699 1.072287 0.000000 5 H 2.122503 3.064945 1.069630 1.830006 0.000000 6 C 1.378501 2.121797 2.406729 3.382712 2.645975 7 H 2.142066 2.463411 3.384452 4.278214 3.712776 8 H 2.123540 3.064516 2.657062 3.719296 2.446766 9 H 3.494798 4.065321 2.527497 2.618462 2.502236 10 C 2.715179 3.267141 2.124670 2.506513 2.323790 11 H 2.655870 2.843404 2.384246 2.543577 2.975861 12 C 2.829127 3.592684 2.635758 3.416152 2.507550 13 H 3.560748 4.459458 3.166786 3.965368 2.659797 14 C 2.701377 3.304384 3.169515 4.057095 3.267572 15 H 3.465659 4.108396 4.018416 4.985403 3.946883 16 H 2.626354 2.873187 3.354508 4.095856 3.763057 6 7 8 9 10 6 C 0.000000 7 H 1.074576 0.000000 8 H 1.067667 1.826122 0.000000 9 H 4.135111 5.081629 4.153598 0.000000 10 C 3.254590 4.124547 3.416947 1.073729 0.000000 11 H 3.401069 4.102789 3.863901 1.829545 1.070745 12 C 2.724019 3.527371 2.621499 2.144707 1.382776 13 H 3.289844 4.133009 2.827099 2.462170 2.122396 14 C 2.132936 2.572362 2.277334 3.383736 2.409254 15 H 2.512372 2.702317 2.383611 4.276586 3.385294 16 H 2.307261 2.479041 2.868182 3.721227 2.657095 11 12 13 14 15 11 H 0.000000 12 C 2.126669 0.000000 13 H 3.066389 1.075231 0.000000 14 C 2.659917 1.377558 2.119433 0.000000 15 H 3.723947 2.141802 2.462485 1.072550 0.000000 16 H 2.458851 2.121173 3.062596 1.068211 1.826806 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 -1.340541 -0.384385 0.289688 2 1 0 -1.783185 -0.554481 1.254388 3 6 0 -0.633301 -1.408489 -0.315270 4 1 0 -0.650607 -2.406423 0.076683 5 1 0 -0.280899 -1.279405 -1.316898 6 6 0 -1.343862 0.889616 -0.236787 7 1 0 -1.898071 1.682998 0.230238 8 1 0 -1.018544 1.052272 -1.240592 9 1 0 1.867373 -1.712467 -0.109186 10 6 0 1.327843 -0.885755 0.313128 11 1 0 1.028343 -0.970813 1.337608 12 6 0 1.326289 0.354168 -0.298965 13 1 0 1.742548 0.446638 -1.286031 14 6 0 0.661613 1.428689 0.249922 15 1 0 0.670098 2.391540 -0.222528 16 1 0 0.334691 1.387083 1.266025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6110981 3.9325414 2.4501209 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 231.4113047959 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) = -231.604478767 A.U. after 14 cycles Convg = 0.4532D-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 -0.000390897 -0.025140228 -0.000782277 2 1 -0.000023897 0.001099651 0.000089235 3 6 -0.001832199 0.021949104 -0.002073060 4 1 0.000427967 -0.004222797 -0.000428449 5 1 0.003887966 -0.015398600 0.002353732 6 6 0.006994185 0.013234648 -0.003426423 7 1 0.000752619 -0.000318628 -0.001245486 8 1 -0.002851198 -0.016576626 0.001075841 9 1 -0.000459289 0.002395662 0.000751110 10 6 -0.006154943 -0.023213180 0.003649160 11 1 0.002778912 0.011042284 -0.002011098 12 6 -0.004218205 0.030688393 -0.001470006 13 1 0.000146192 -0.001045430 -0.000082850 14 6 0.004043370 -0.013163794 0.005120794 15 1 -0.000202158 0.003300173 0.000285044 16 1 -0.002898427 0.015369368 -0.001805267 ------------------------------------------------------------------- Cartesian Forces: Max 0.030688393 RMS 0.009230129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008590464 RMS 0.003381946 Search for a saddle point. Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04459 0.00927 0.01221 0.01484 0.01549 Eigenvalues --- 0.01689 0.02053 0.02228 0.02320 0.02371 Eigenvalues --- 0.02412 0.02848 0.03276 0.03388 0.03765 Eigenvalues --- 0.04894 0.08656 0.09241 0.10502 0.10933 Eigenvalues --- 0.11882 0.12233 0.12348 0.12615 0.15358 Eigenvalues --- 0.15562 0.17425 0.20640 0.28963 0.36101 Eigenvalues --- 0.36708 0.37450 0.38110 0.38495 0.39109 Eigenvalues --- 0.39172 0.39641 0.40082 0.40379 0.46223 Eigenvalues --- 0.48699 0.493071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00051 0.13137 -0.12838 -0.14407 -0.00749 R6 R7 R8 R9 R10 1 0.16167 -0.03128 0.00576 0.00359 -0.20163 R11 R12 R13 R14 R15 1 -0.35884 -0.04893 -0.13680 -0.16812 -0.03652 R16 R17 R18 R19 R20 1 0.00407 -0.01399 0.00012 0.37505 0.22216 R21 R22 R23 R24 R25 1 -0.01086 0.28854 0.02335 -0.03769 0.00843 R26 R27 R28 R29 R30 1 0.00405 0.12739 -0.00095 -0.12664 -0.00576 R31 A1 A2 A3 A4 1 -0.00014 -0.03069 0.01598 0.01632 -0.04484 A5 A6 A7 A8 A9 1 -0.04355 0.00995 0.03821 0.03443 -0.00112 A10 A11 A12 A13 A14 1 0.00176 -0.03134 -0.04698 -0.01757 -0.01254 A15 A16 A17 A18 D1 1 0.02663 0.03329 0.04479 -0.01422 0.18990 D2 D3 D4 D5 D6 1 -0.12464 0.20398 -0.11055 0.17718 -0.11763 D7 D8 D9 D10 D11 1 0.16689 -0.12792 0.18311 0.15685 -0.11550 D12 D13 D14 D15 D16 1 -0.14175 0.20198 -0.07751 0.17217 -0.10732 RFO step: Lambda0=5.169868187D-05 Lambda=-1.73177753D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.02535509 RMS(Int)= 0.00078471 Iteration 2 RMS(Cart)= 0.00059473 RMS(Int)= 0.00048716 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00048716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03136 0.00014 0.00000 -0.00006 -0.00006 2.03130 R2 2.61504 -0.00226 0.00000 0.00075 0.00077 2.61581 R3 2.60499 -0.00398 0.00000 0.00243 0.00241 2.60740 R4 5.13094 -0.00194 0.00000 -0.02340 -0.02372 5.10722 R5 5.01887 0.00336 0.00000 0.05454 0.05482 5.07369 R6 5.10486 0.00039 0.00000 -0.01331 -0.01348 5.09138 R7 4.96309 0.00423 0.00000 0.06657 0.06677 5.02986 R8 2.02633 0.00001 0.00000 0.00144 0.00135 2.02768 R9 2.02131 -0.00148 0.00000 0.00018 0.00025 2.02156 R10 4.77628 -0.00129 0.00000 -0.02896 -0.02895 4.74732 R11 4.01504 -0.00416 0.00000 -0.05370 -0.05354 3.96150 R12 4.50557 0.00112 0.00000 0.00957 0.00937 4.51494 R13 4.98086 0.00231 0.00000 0.01676 0.01654 4.99740 R14 4.73662 0.00076 0.00000 -0.01024 -0.01008 4.72654 R15 4.39133 0.00196 0.00000 0.02659 0.02637 4.41770 R16 4.73858 0.00799 0.00000 0.11306 0.11323 4.85182 R17 2.03066 0.00030 0.00000 0.00076 0.00085 2.03150 R18 2.01760 -0.00167 0.00000 0.00103 0.00107 2.01867 R19 4.03067 -0.00194 0.00000 -0.05236 -0.05224 3.97842 R20 4.74769 0.00099 0.00000 -0.01644 -0.01637 4.73133 R21 4.36009 0.00587 0.00000 0.05781 0.05777 4.41787 R22 4.86106 -0.00261 0.00000 -0.05199 -0.05214 4.80892 R23 4.95391 0.00248 0.00000 0.05554 0.05588 5.00979 R24 4.30354 0.00797 0.00000 0.07434 0.07411 4.37765 R25 2.02905 0.00010 0.00000 0.00101 0.00101 2.03006 R26 2.02341 -0.00091 0.00000 0.00047 0.00052 2.02393 R27 2.61307 -0.00294 0.00000 0.00059 0.00069 2.61376 R28 2.03189 0.00019 0.00000 -0.00010 -0.00010 2.03179 R29 2.60321 -0.00373 0.00000 0.00255 0.00245 2.60566 R30 2.02683 -0.00048 0.00000 0.00121 0.00117 2.02799 R31 2.01863 -0.00136 0.00000 0.00083 0.00081 2.01944 A1 2.07794 0.00142 0.00000 0.00064 0.00045 2.07839 A2 2.08059 0.00149 0.00000 0.00036 0.00014 2.08073 A3 2.11557 -0.00348 0.00000 -0.00736 -0.00808 2.10749 A4 2.11846 0.00008 0.00000 -0.00658 -0.00744 2.11102 A5 2.08110 -0.00149 0.00000 -0.00432 -0.00544 2.07567 A6 2.04870 -0.00075 0.00000 -0.00966 -0.01067 2.03803 A7 2.11485 -0.00071 0.00000 -0.00595 -0.00695 2.10790 A8 2.09340 -0.00025 0.00000 -0.00521 -0.00642 2.08698 A9 2.04124 -0.00097 0.00000 -0.00953 -0.01051 2.03073 A10 2.04396 -0.00103 0.00000 -0.01001 -0.01097 2.03299 A11 2.11398 -0.00059 0.00000 -0.00690 -0.00779 2.10619 A12 2.08799 -0.00071 0.00000 -0.00427 -0.00539 2.08260 A13 2.07492 0.00104 0.00000 0.00077 0.00050 2.07542 A14 2.12187 -0.00289 0.00000 -0.00704 -0.00761 2.11425 A15 2.07772 0.00129 0.00000 0.00011 -0.00016 2.07756 A16 2.11871 -0.00009 0.00000 -0.00647 -0.00746 2.11125 A17 2.09013 -0.00053 0.00000 -0.00469 -0.00585 2.08427 A18 2.04473 -0.00105 0.00000 -0.00857 -0.00966 2.03507 D1 0.17537 0.00528 0.00000 0.04832 0.04803 0.22340 D2 3.02878 -0.00354 0.00000 -0.03611 -0.03600 2.99279 D3 -3.11184 0.00081 0.00000 -0.00224 -0.00248 -3.11432 D4 -0.25843 -0.00801 0.00000 -0.08667 -0.08651 -0.34494 D5 -0.15233 -0.00426 0.00000 -0.04891 -0.04884 -0.20117 D6 -3.00957 0.00387 0.00000 0.03796 0.03775 -2.97182 D7 3.13510 0.00022 0.00000 0.00170 0.00172 3.13682 D8 0.27786 0.00836 0.00000 0.08857 0.08830 0.36617 D9 0.16780 0.00511 0.00000 0.04767 0.04747 0.21527 D10 -3.11635 0.00069 0.00000 -0.00266 -0.00276 -3.11911 D11 3.01123 -0.00417 0.00000 -0.03669 -0.03651 2.97472 D12 -0.27292 -0.00859 0.00000 -0.08702 -0.08674 -0.35966 D13 3.13128 0.00016 0.00000 -0.00029 -0.00014 3.13114 D14 0.25611 0.00769 0.00000 0.08806 0.08771 0.34382 D15 -0.15309 -0.00428 0.00000 -0.05064 -0.05038 -0.20347 D16 -3.02826 0.00324 0.00000 0.03771 0.03747 -2.99079 Item Value Threshold Converged? Maximum Force 0.008590 0.000450 NO RMS Force 0.003382 0.000300 NO Maximum Displacement 0.073923 0.001800 NO RMS Displacement 0.025468 0.001200 NO Predicted change in Energy=-6.629307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002027 -0.033011 0.003508 2 1 0 -0.047517 0.031430 1.075346 3 6 0 1.236183 0.042632 -0.618757 4 1 0 2.144889 -0.040943 -0.054304 5 1 0 1.300118 -0.158678 -1.667462 6 6 0 -1.163918 0.042905 -0.730379 7 1 0 -2.122567 -0.020178 -0.247996 8 1 0 -1.143942 -0.175113 -1.775937 9 1 0 2.271704 2.157284 -1.494528 10 6 0 1.298464 2.094422 -1.044093 11 1 0 1.234905 2.352047 -0.006464 12 6 0 0.156366 2.134675 -1.823243 13 1 0 0.250135 2.028010 -2.888998 14 6 0 -1.097957 2.081201 -1.253107 15 1 0 -1.982368 2.122228 -1.859592 16 1 0 -1.215262 2.323531 -0.218936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074915 0.000000 3 C 1.384224 2.125558 0.000000 4 H 2.143656 2.467386 1.073004 0.000000 5 H 2.119663 3.061904 1.069764 1.824768 0.000000 6 C 1.379776 2.122999 2.402695 3.378211 2.643905 7 H 2.139467 2.461651 3.379735 4.271899 3.707942 8 H 2.121288 3.061800 2.655461 3.714623 2.446521 9 H 3.491838 4.062302 2.512176 2.631070 2.517453 10 C 2.702626 3.249558 2.096337 2.501180 2.337745 11 H 2.684882 2.863597 2.389205 2.560617 3.011131 12 C 2.838961 3.587063 2.644510 3.437540 2.567470 13 H 3.560331 4.448702 3.173013 3.988252 2.715920 14 C 2.694242 3.275161 3.163285 4.056683 3.307493 15 H 3.471890 4.090103 4.027836 4.997261 4.001770 16 H 2.661685 2.879674 3.372231 4.111990 3.819258 6 7 8 9 10 6 C 0.000000 7 H 1.075026 0.000000 8 H 1.068234 1.821075 0.000000 9 H 4.105852 5.060118 4.145588 0.000000 10 C 3.220320 4.099849 3.413463 1.074262 0.000000 11 H 3.407424 4.118059 3.895701 1.824066 1.071020 12 C 2.704256 3.509747 2.651067 2.140846 1.383143 13 H 3.255737 4.098741 2.834802 2.459269 2.122989 14 C 2.105290 2.544773 2.316553 3.379155 2.405555 15 H 2.503710 2.684549 2.446985 4.269851 3.380780 16 H 2.337834 2.513369 2.944922 3.716679 2.655597 11 12 13 14 15 11 H 0.000000 12 C 2.123954 0.000000 13 H 3.063295 1.075177 0.000000 14 C 2.658895 1.378854 2.120452 0.000000 15 H 3.719912 2.139079 2.460208 1.073168 0.000000 16 H 2.459528 2.119158 3.060058 1.068642 1.822286 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 -1.367946 -0.287735 0.290901 2 1 0 -1.803339 -0.407550 1.266360 3 6 0 -0.727159 -1.364795 -0.296815 4 1 0 -0.832303 -2.354885 0.103188 5 1 0 -0.416548 -1.287991 -1.317608 6 6 0 -1.255707 0.978485 -0.245634 7 1 0 -1.756742 1.814474 0.207982 8 1 0 -0.971495 1.094260 -1.268836 9 1 0 1.735630 -1.831598 -0.130094 10 6 0 1.245544 -0.976083 0.296459 11 1 0 0.988489 -1.041026 1.334144 12 6 0 1.353035 0.268063 -0.298208 13 1 0 1.759995 0.336254 -1.291052 14 6 0 0.749779 1.377474 0.255442 15 1 0 0.842907 2.343248 -0.203141 16 1 0 0.468134 1.362349 1.286190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6140974 3.9632872 2.4626271 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 231.6749666527 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) = -231.611023992 A.U. after 14 cycles Convg = 0.1110D-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 -0.000058765 -0.019006974 -0.000441056 2 1 -0.000035335 0.000788584 0.000075276 3 6 -0.001268210 0.016577325 -0.001689249 4 1 0.000424869 -0.002617141 -0.000438172 5 1 0.003562076 -0.011890501 0.001627507 6 6 0.004188239 0.010222278 -0.002065994 7 1 0.000658306 0.000016604 -0.001107749 8 1 -0.002549236 -0.012132063 0.000414595 9 1 -0.000310753 0.001384555 0.000774776 10 6 -0.004136334 -0.017211833 0.002783000 11 1 0.002538063 0.008208990 -0.001384243 12 6 -0.002785750 0.023660670 -0.001344499 13 1 0.000095818 -0.000757674 -0.000084594 14 6 0.002605317 -0.010726097 0.003498515 15 1 -0.000252347 0.002078771 0.000338508 16 1 -0.002675958 0.011404505 -0.000956621 ------------------------------------------------------------------- Cartesian Forces: Max 0.023660670 RMS 0.006972100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006461598 RMS 0.002424987 Search for a saddle point. Step number 5 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04425 0.00968 0.01222 0.01482 0.01554 Eigenvalues --- 0.01700 0.02052 0.02223 0.02314 0.02373 Eigenvalues --- 0.02419 0.02848 0.03290 0.03371 0.03765 Eigenvalues --- 0.04988 0.08579 0.09208 0.10341 0.10784 Eigenvalues --- 0.11859 0.12151 0.12269 0.12565 0.15293 Eigenvalues --- 0.15499 0.17401 0.20615 0.28909 0.36077 Eigenvalues --- 0.36641 0.37411 0.38055 0.38391 0.39058 Eigenvalues --- 0.39165 0.39566 0.39921 0.40374 0.46206 Eigenvalues --- 0.48647 0.493531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00047 0.13073 -0.12937 -0.14664 -0.00497 R6 R7 R8 R9 R10 1 0.16231 -0.02820 0.00561 0.00372 -0.20365 R11 R12 R13 R14 R15 1 -0.36235 -0.04902 -0.13755 -0.16923 -0.03670 R16 R17 R18 R19 R20 1 0.00875 -0.01358 0.00004 0.37299 0.21976 R21 R22 R23 R24 R25 1 -0.00819 0.28587 0.02639 -0.03401 0.00823 R26 R27 R28 R29 R30 1 0.00399 0.12692 -0.00099 -0.12682 -0.00487 R31 A1 A2 A3 A4 1 -0.00015 -0.03001 0.01662 0.01541 -0.05288 A5 A6 A7 A8 A9 1 -0.05250 0.00198 0.04546 0.04062 0.00691 A10 A11 A12 A13 A14 1 -0.00577 -0.03888 -0.05528 -0.01761 -0.01380 A15 A16 A17 A18 D1 1 0.02647 0.03942 0.05132 -0.00647 0.19032 D2 D3 D4 D5 D6 1 -0.12569 0.20392 -0.11209 0.17366 -0.11597 D7 D8 D9 D10 D11 1 0.16521 -0.12442 0.18336 0.15673 -0.11627 D12 D13 D14 D15 D16 1 -0.14290 0.19936 -0.07337 0.16793 -0.10480 RFO step: Lambda0=4.021602657D-05 Lambda=-1.12302306D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.02312023 RMS(Int)= 0.00068963 Iteration 2 RMS(Cart)= 0.00053067 RMS(Int)= 0.00042553 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00042553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03130 0.00012 0.00000 0.00019 0.00019 2.03148 R2 2.61581 -0.00094 0.00000 0.00167 0.00173 2.61754 R3 2.60740 -0.00201 0.00000 0.00455 0.00456 2.61196 R4 5.10722 -0.00131 0.00000 -0.01996 -0.02029 5.08693 R5 5.07369 0.00289 0.00000 0.05695 0.05717 5.13086 R6 5.09138 0.00021 0.00000 -0.01334 -0.01351 5.07787 R7 5.02986 0.00356 0.00000 0.06941 0.06958 5.09944 R8 2.02768 0.00024 0.00000 0.00179 0.00169 2.02937 R9 2.02156 -0.00067 0.00000 0.00133 0.00141 2.02297 R10 4.74732 -0.00126 0.00000 -0.03210 -0.03204 4.71528 R11 3.96150 -0.00332 0.00000 -0.05039 -0.05019 3.91131 R12 4.51494 0.00064 0.00000 0.00695 0.00677 4.52172 R13 4.99740 0.00164 0.00000 0.01766 0.01738 5.01478 R14 4.72654 0.00016 0.00000 -0.01857 -0.01839 4.70815 R15 4.41770 0.00147 0.00000 0.02995 0.02974 4.44744 R16 4.85182 0.00646 0.00000 0.12005 0.12022 4.97203 R17 2.03150 0.00013 0.00000 0.00063 0.00070 2.03220 R18 2.01867 -0.00059 0.00000 0.00265 0.00269 2.02136 R19 3.97842 -0.00172 0.00000 -0.05364 -0.05348 3.92495 R20 4.73133 0.00041 0.00000 -0.02157 -0.02149 4.70983 R21 4.41787 0.00393 0.00000 0.04754 0.04751 4.46538 R22 4.80892 -0.00207 0.00000 -0.05368 -0.05380 4.75513 R23 5.00979 0.00269 0.00000 0.06603 0.06629 5.07608 R24 4.37765 0.00525 0.00000 0.06146 0.06126 4.43891 R25 2.03006 0.00019 0.00000 0.00102 0.00099 2.03105 R26 2.02393 -0.00035 0.00000 0.00131 0.00135 2.02529 R27 2.61376 -0.00135 0.00000 0.00189 0.00201 2.61578 R28 2.03179 0.00017 0.00000 0.00006 0.00006 2.03185 R29 2.60566 -0.00186 0.00000 0.00493 0.00487 2.61052 R30 2.02799 -0.00013 0.00000 0.00158 0.00154 2.02954 R31 2.01944 -0.00036 0.00000 0.00240 0.00238 2.02182 A1 2.07839 0.00072 0.00000 -0.00198 -0.00221 2.07617 A2 2.08073 0.00074 0.00000 -0.00270 -0.00298 2.07775 A3 2.10749 -0.00204 0.00000 -0.00420 -0.00490 2.10259 A4 2.11102 -0.00014 0.00000 -0.00851 -0.00917 2.10185 A5 2.07567 -0.00097 0.00000 -0.00195 -0.00288 2.07279 A6 2.03803 -0.00090 0.00000 -0.01378 -0.01462 2.02342 A7 2.10790 -0.00046 0.00000 -0.00792 -0.00876 2.09914 A8 2.08698 -0.00044 0.00000 -0.00447 -0.00547 2.08151 A9 2.03073 -0.00086 0.00000 -0.01249 -0.01334 2.01739 A10 2.03299 -0.00103 0.00000 -0.01326 -0.01404 2.01895 A11 2.10619 -0.00051 0.00000 -0.00811 -0.00880 2.09739 A12 2.08260 -0.00059 0.00000 -0.00299 -0.00388 2.07872 A13 2.07542 0.00055 0.00000 -0.00138 -0.00169 2.07373 A14 2.11425 -0.00183 0.00000 -0.00505 -0.00564 2.10861 A15 2.07756 0.00072 0.00000 -0.00234 -0.00266 2.07490 A16 2.11125 -0.00020 0.00000 -0.00891 -0.00981 2.10144 A17 2.08427 -0.00038 0.00000 -0.00373 -0.00476 2.07951 A18 2.03507 -0.00103 0.00000 -0.01267 -0.01369 2.02138 D1 0.22340 0.00371 0.00000 0.04095 0.04067 0.26407 D2 2.99279 -0.00261 0.00000 -0.03611 -0.03599 2.95680 D3 -3.11432 0.00040 0.00000 -0.01129 -0.01155 -3.12588 D4 -0.34494 -0.00592 0.00000 -0.08835 -0.08821 -0.43315 D5 -0.20117 -0.00303 0.00000 -0.04544 -0.04535 -0.24651 D6 -2.97182 0.00261 0.00000 0.03429 0.03410 -2.93772 D7 3.13682 0.00030 0.00000 0.00679 0.00684 -3.13952 D8 0.36617 0.00593 0.00000 0.08652 0.08629 0.45245 D9 0.21527 0.00365 0.00000 0.04159 0.04138 0.25665 D10 -3.11911 0.00032 0.00000 -0.01110 -0.01125 -3.13037 D11 2.97472 -0.00292 0.00000 -0.03400 -0.03384 2.94088 D12 -0.35966 -0.00624 0.00000 -0.08669 -0.08647 -0.44613 D13 3.13114 0.00028 0.00000 0.00533 0.00552 3.13666 D14 0.34382 0.00570 0.00000 0.09014 0.08980 0.43362 D15 -0.20347 -0.00307 0.00000 -0.04732 -0.04704 -0.25051 D16 -2.99079 0.00236 0.00000 0.03749 0.03724 -2.95355 Item Value Threshold Converged? Maximum Force 0.006462 0.000450 NO RMS Force 0.002425 0.000300 NO Maximum Displacement 0.072849 0.001800 NO RMS Displacement 0.023231 0.001200 NO Predicted change in Energy=-4.639679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002880 -0.043310 -0.003802 2 1 0 -0.056766 0.037521 1.066507 3 6 0 1.241932 0.052400 -0.615525 4 1 0 2.142363 -0.038275 -0.037376 5 1 0 1.324729 -0.197228 -1.653224 6 6 0 -1.156538 0.054746 -0.749847 7 1 0 -2.116860 -0.018115 -0.271361 8 1 0 -1.135441 -0.209723 -1.786080 9 1 0 2.261961 2.147353 -1.508179 10 6 0 1.294356 2.076296 -1.045730 11 1 0 1.249360 2.368763 -0.015654 12 6 0 0.147458 2.150058 -1.817235 13 1 0 0.231884 2.038181 -2.883267 14 6 0 -1.103048 2.073516 -1.235237 15 1 0 -1.988612 2.136029 -1.839646 16 1 0 -1.218397 2.354229 -0.209283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075014 0.000000 3 C 1.385141 2.125105 0.000000 4 H 2.139753 2.461803 1.073897 0.000000 5 H 2.119332 3.059506 1.070508 1.817899 0.000000 6 C 1.382189 2.123426 2.402229 3.376243 2.652597 7 H 2.136707 2.457025 3.377114 4.265693 3.712972 8 H 2.121316 3.059726 2.662857 3.719054 2.463786 9 H 3.487922 4.056709 2.495219 2.637145 2.529130 10 C 2.691887 3.231668 2.069778 2.491447 2.353483 11 H 2.715134 2.883007 2.392789 2.567443 3.044935 12 C 2.849615 3.580571 2.653705 3.454902 2.631087 13 H 3.560388 4.436967 3.179021 4.007580 2.775675 14 C 2.687092 3.246230 3.157196 4.053052 3.350388 15 H 3.476475 4.072037 4.034401 5.004072 4.056732 16 H 2.698506 2.888626 3.393622 4.128964 3.881030 6 7 8 9 10 6 C 0.000000 7 H 1.075395 0.000000 8 H 1.069658 1.815013 0.000000 9 H 4.079240 5.039150 4.144318 0.000000 10 C 3.190782 4.077082 3.417296 1.074787 0.000000 11 H 3.417903 4.134490 3.933227 1.817144 1.071736 12 C 2.688876 3.495402 2.686144 2.136971 1.384209 13 H 3.226951 4.070259 2.850696 2.454383 2.122932 14 C 2.076992 2.516305 2.348970 3.376868 2.404884 15 H 2.492337 2.667640 2.496662 4.263492 3.378128 16 H 2.362976 2.537539 3.011150 3.720594 2.662859 11 12 13 14 15 11 H 0.000000 12 C 2.123138 0.000000 13 H 3.060677 1.075207 0.000000 14 C 2.666154 1.381429 2.121155 0.000000 15 H 3.723651 2.136234 2.455468 1.073984 0.000000 16 H 2.475385 2.119612 3.058332 1.069900 1.816294 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 -1.388338 -0.192029 0.289715 2 1 0 -1.810989 -0.266366 1.275359 3 6 0 -0.815020 -1.316572 -0.280656 4 1 0 -1.000325 -2.290413 0.132323 5 1 0 -0.550891 -1.290368 -1.317737 6 6 0 -1.165381 1.059799 -0.252192 7 1 0 -1.610549 1.930951 0.194344 8 1 0 -0.925534 1.144623 -1.291157 9 1 0 1.597813 -1.939362 -0.152242 10 6 0 1.160210 -1.058682 0.281431 11 1 0 0.943540 -1.115701 1.329487 12 6 0 1.375546 0.181215 -0.295042 13 1 0 1.773351 0.226752 -1.292913 14 6 0 0.830455 1.323379 0.258749 15 1 0 1.005517 2.282606 -0.191449 16 1 0 0.593238 1.334618 1.301959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6118807 3.9912244 2.4712104 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 231.8323030166 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) = -231.615602351 A.U. after 13 cycles Convg = 0.9229D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103867 -0.012823947 -0.000243035 2 1 -0.000029770 0.000438093 0.000085111 3 6 -0.000824521 0.010997873 -0.001152823 4 1 0.000337735 -0.001315498 -0.000336860 5 1 0.002801654 -0.008187390 0.000979149 6 6 0.002081042 0.007110815 -0.001004441 7 1 0.000480611 0.000205270 -0.000809007 8 1 -0.001949103 -0.007858135 0.000072889 9 1 -0.000151237 0.000614950 0.000604098 10 6 -0.002433273 -0.011206441 0.001804057 11 1 0.001943632 0.005379894 -0.000837096 12 6 -0.001648337 0.016296565 -0.000946796 13 1 0.000067541 -0.000419261 -0.000111956 14 6 0.001560247 -0.007699065 0.002012996 15 1 -0.000238006 0.001023532 0.000293784 16 1 -0.002102083 0.007442747 -0.000410071 ------------------------------------------------------------------- Cartesian Forces: Max 0.016296565 RMS 0.004684052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004591612 RMS 0.001566634 Search for a saddle point. Step number 6 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04391 0.00994 0.01224 0.01478 0.01556 Eigenvalues --- 0.01707 0.02043 0.02217 0.02304 0.02366 Eigenvalues --- 0.02439 0.02844 0.03295 0.03352 0.03760 Eigenvalues --- 0.05073 0.08469 0.09167 0.10138 0.10593 Eigenvalues --- 0.11830 0.12061 0.12180 0.12515 0.15207 Eigenvalues --- 0.15418 0.17373 0.20578 0.28842 0.36047 Eigenvalues --- 0.36568 0.37369 0.37960 0.38270 0.39008 Eigenvalues --- 0.39161 0.39506 0.39715 0.40352 0.46183 Eigenvalues --- 0.48580 0.493791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00044 0.13029 -0.13032 -0.14875 -0.00333 R6 R7 R8 R9 R10 1 0.16322 -0.02548 0.00530 0.00394 -0.20501 R11 R12 R13 R14 R15 1 -0.36481 -0.04914 -0.13856 -0.17004 -0.03733 R16 R17 R18 R19 R20 1 0.01223 -0.01313 -0.00007 0.37144 0.21790 R21 R22 R23 R24 R25 1 -0.00661 0.28389 0.02943 -0.03126 0.00787 R26 R27 R28 R29 R30 1 0.00393 0.12672 -0.00103 -0.12697 -0.00399 R31 A1 A2 A3 A4 1 -0.00011 -0.02936 0.01711 0.01467 -0.06004 A5 A6 A7 A8 A9 1 -0.06059 -0.00574 0.05210 0.04643 0.01441 A10 A11 A12 A13 A14 1 -0.01292 -0.04562 -0.06241 -0.01773 -0.01496 A15 A16 A17 A18 D1 1 0.02615 0.04521 0.05759 0.00093 0.18952 D2 D3 D4 D5 D6 1 -0.12644 0.20292 -0.11303 0.17040 -0.11523 D7 D8 D9 D10 D11 1 0.16352 -0.12211 0.18256 0.15583 -0.11650 D12 D13 D14 D15 D16 1 -0.14323 0.19674 -0.06988 0.16393 -0.10269 RFO step: Lambda0=2.099982849D-05 Lambda=-5.91689279D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.02161710 RMS(Int)= 0.00062122 Iteration 2 RMS(Cart)= 0.00051499 RMS(Int)= 0.00035873 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00035873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03148 0.00012 0.00000 0.00048 0.00048 2.03196 R2 2.61754 -0.00019 0.00000 0.00265 0.00275 2.62028 R3 2.61196 -0.00078 0.00000 0.00584 0.00589 2.61784 R4 5.08693 -0.00069 0.00000 -0.01611 -0.01646 5.07047 R5 5.13086 0.00212 0.00000 0.05699 0.05715 5.18801 R6 5.07787 0.00015 0.00000 -0.01158 -0.01176 5.06610 R7 5.09944 0.00260 0.00000 0.07054 0.07069 5.17013 R8 2.02937 0.00031 0.00000 0.00188 0.00178 2.03115 R9 2.02297 -0.00013 0.00000 0.00246 0.00254 2.02551 R10 4.71528 -0.00098 0.00000 -0.03469 -0.03459 4.68069 R11 3.91131 -0.00227 0.00000 -0.04680 -0.04656 3.86475 R12 4.52172 0.00027 0.00000 0.00355 0.00342 4.52513 R13 5.01478 0.00109 0.00000 0.01920 0.01887 5.03365 R14 4.70815 -0.00016 0.00000 -0.02719 -0.02702 4.68113 R15 4.44744 0.00100 0.00000 0.03369 0.03346 4.48090 R16 4.97203 0.00459 0.00000 0.12653 0.12669 5.09873 R17 2.03220 0.00002 0.00000 0.00054 0.00059 2.03279 R18 2.02136 0.00001 0.00000 0.00374 0.00378 2.02514 R19 3.92495 -0.00128 0.00000 -0.05308 -0.05289 3.87206 R20 4.70983 0.00003 0.00000 -0.02773 -0.02765 4.68219 R21 4.46538 0.00220 0.00000 0.03526 0.03523 4.50060 R22 4.75513 -0.00140 0.00000 -0.05420 -0.05429 4.70084 R23 5.07608 0.00237 0.00000 0.07564 0.07583 5.15191 R24 4.43891 0.00292 0.00000 0.04768 0.04751 4.48642 R25 2.03105 0.00021 0.00000 0.00099 0.00093 2.03198 R26 2.02529 -0.00002 0.00000 0.00195 0.00198 2.02727 R27 2.61578 -0.00042 0.00000 0.00325 0.00340 2.61918 R28 2.03185 0.00016 0.00000 0.00030 0.00030 2.03214 R29 2.61052 -0.00068 0.00000 0.00648 0.00644 2.61696 R30 2.02954 0.00008 0.00000 0.00181 0.00176 2.03129 R31 2.02182 0.00019 0.00000 0.00356 0.00354 2.02536 A1 2.07617 0.00026 0.00000 -0.00448 -0.00474 2.07144 A2 2.07775 0.00024 0.00000 -0.00540 -0.00570 2.07206 A3 2.10259 -0.00099 0.00000 -0.00147 -0.00215 2.10044 A4 2.10185 -0.00021 0.00000 -0.01001 -0.01050 2.09135 A5 2.07279 -0.00052 0.00000 0.00017 -0.00058 2.07220 A6 2.02342 -0.00079 0.00000 -0.01649 -0.01716 2.00626 A7 2.09914 -0.00023 0.00000 -0.00932 -0.00999 2.08915 A8 2.08151 -0.00045 0.00000 -0.00350 -0.00427 2.07724 A9 2.01739 -0.00062 0.00000 -0.01427 -0.01496 2.00243 A10 2.01895 -0.00082 0.00000 -0.01504 -0.01566 2.00329 A11 2.09739 -0.00035 0.00000 -0.00877 -0.00926 2.08813 A12 2.07872 -0.00041 0.00000 -0.00191 -0.00257 2.07615 A13 2.07373 0.00020 0.00000 -0.00352 -0.00386 2.06987 A14 2.10861 -0.00102 0.00000 -0.00351 -0.00412 2.10449 A15 2.07490 0.00033 0.00000 -0.00441 -0.00475 2.07015 A16 2.10144 -0.00019 0.00000 -0.01038 -0.01110 2.09034 A17 2.07951 -0.00024 0.00000 -0.00268 -0.00353 2.07598 A18 2.02138 -0.00083 0.00000 -0.01576 -0.01663 2.00475 D1 0.26407 0.00225 0.00000 0.03212 0.03187 0.29594 D2 2.95680 -0.00172 0.00000 -0.03752 -0.03741 2.91938 D3 -3.12588 0.00005 0.00000 -0.02054 -0.02080 3.13650 D4 -0.43315 -0.00392 0.00000 -0.09019 -0.09009 -0.52324 D5 -0.24651 -0.00185 0.00000 -0.03974 -0.03965 -0.28616 D6 -2.93772 0.00155 0.00000 0.03149 0.03132 -2.90640 D7 -3.13952 0.00035 0.00000 0.01284 0.01291 -3.12662 D8 0.45245 0.00375 0.00000 0.08407 0.08388 0.53633 D9 0.25665 0.00224 0.00000 0.03440 0.03419 0.29084 D10 -3.13037 0.00000 0.00000 -0.01941 -0.01959 3.13323 D11 2.94088 -0.00182 0.00000 -0.03232 -0.03217 2.90871 D12 -0.44613 -0.00406 0.00000 -0.08614 -0.08596 -0.53209 D13 3.13666 0.00038 0.00000 0.01344 0.01365 -3.13287 D14 0.43362 0.00379 0.00000 0.09131 0.09101 0.52463 D15 -0.25051 -0.00189 0.00000 -0.04028 -0.04002 -0.29053 D16 -2.95355 0.00153 0.00000 0.03758 0.03734 -2.91621 Item Value Threshold Converged? Maximum Force 0.004592 0.000450 NO RMS Force 0.001567 0.000300 NO Maximum Displacement 0.071775 0.001800 NO RMS Displacement 0.021741 0.001200 NO Predicted change in Energy=-2.761588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004017 -0.055129 -0.012917 2 1 0 -0.063262 0.041048 1.055925 3 6 0 1.247810 0.061251 -0.614646 4 1 0 2.139369 -0.029968 -0.021281 5 1 0 1.354246 -0.235210 -1.639169 6 6 0 -1.152107 0.066597 -0.766325 7 1 0 -2.111668 -0.011718 -0.286473 8 1 0 -1.138039 -0.239606 -1.793209 9 1 0 2.253753 2.135342 -1.520919 10 6 0 1.291836 2.059825 -1.046326 11 1 0 1.268745 2.381560 -0.023185 12 6 0 0.140284 2.168334 -1.809983 13 1 0 0.217323 2.054236 -2.876498 14 6 0 -1.108441 2.064177 -1.220402 15 1 0 -1.992878 2.142314 -1.826295 16 1 0 -1.229728 2.379388 -0.203235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075268 0.000000 3 C 1.386594 2.123706 0.000000 4 H 2.135516 2.452957 1.074839 0.000000 5 H 2.121377 3.057643 1.071852 1.810001 0.000000 6 C 1.385303 2.122931 2.404712 3.376126 2.671095 7 H 2.133739 2.449650 3.376258 4.259339 3.727237 8 H 2.123149 3.058019 2.678022 3.731632 2.497044 9 H 3.483323 4.049043 2.476914 2.636392 2.538230 10 C 2.683177 3.214220 2.045137 2.477149 2.371191 11 H 2.745376 2.901158 2.394598 2.563875 3.076719 12 C 2.862132 3.574942 2.663690 3.468188 2.698130 13 H 3.563006 4.426692 3.185886 4.023734 2.839919 14 C 2.680866 3.219801 3.151282 4.046184 3.395199 15 H 3.479179 4.055358 4.037447 5.005232 4.109851 16 H 2.735913 2.900683 3.417779 4.145952 3.946511 6 7 8 9 10 6 C 0.000000 7 H 1.075708 0.000000 8 H 1.071657 1.808354 0.000000 9 H 4.055736 5.019026 4.149550 0.000000 10 C 3.166105 4.056169 3.427756 1.075279 0.000000 11 H 3.431011 4.150215 3.974431 1.809439 1.072783 12 C 2.678954 3.484968 2.726274 2.133400 1.386008 13 H 3.206069 4.049765 2.876149 2.447697 2.122296 14 C 2.049005 2.487575 2.374111 3.376348 2.406585 15 H 2.477707 2.650475 2.530887 4.257602 3.377055 16 H 2.381617 2.549928 3.065217 3.732357 2.677911 11 12 13 14 15 11 H 0.000000 12 C 2.124037 0.000000 13 H 3.058435 1.075364 0.000000 14 C 2.680499 1.384836 2.121415 0.000000 15 H 3.734518 2.133383 2.448605 1.074914 0.000000 16 H 2.504953 2.122055 3.057126 1.071773 1.809123 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 -1.402694 -0.097222 0.286028 2 1 0 -1.809284 -0.131805 1.280859 3 6 0 -0.897473 -1.263887 -0.267404 4 1 0 -1.154616 -2.214699 0.162843 5 1 0 -0.684196 -1.285663 -1.317596 6 6 0 -1.073474 1.134349 -0.256109 7 1 0 -1.460179 2.033579 0.189978 8 1 0 -0.877354 1.203878 -1.307371 9 1 0 1.454035 -2.036458 -0.174405 10 6 0 1.071948 -1.134178 0.268454 11 1 0 0.890335 -1.193363 1.324095 12 6 0 1.394592 0.093026 -0.289121 13 1 0 1.785278 0.116521 -1.290730 14 6 0 0.905186 1.266606 0.259479 15 1 0 1.157171 2.210758 -0.188314 16 1 0 0.710298 1.305086 1.312681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6055515 4.0150287 2.4753529 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 231.8862108511 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) = -231.618324357 A.U. after 13 cycles Convg = 0.1604D-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 0.000148890 -0.006614636 -0.000118138 2 1 -0.000013664 0.000108011 0.000095973 3 6 -0.000362425 0.005513749 -0.000525968 4 1 0.000204432 -0.000419192 -0.000138582 5 1 0.001664116 -0.004333367 0.000389946 6 6 0.000531807 0.003843168 -0.000281314 7 1 0.000257211 0.000231162 -0.000414233 8 1 -0.001108256 -0.003867203 -0.000061936 9 1 -0.000003842 0.000143132 0.000288370 10 6 -0.000989133 -0.005493699 0.000822972 11 1 0.001084363 0.002653053 -0.000352794 12 6 -0.000726506 0.008617324 -0.000450786 13 1 0.000047828 -0.000093355 -0.000132497 14 6 0.000643192 -0.004175643 0.000826290 15 1 -0.000156999 0.000235201 0.000140742 16 1 -0.001221014 0.003652295 -0.000088046 ------------------------------------------------------------------- Cartesian Forces: Max 0.008617324 RMS 0.002401968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002506059 RMS 0.000784193 Search for a saddle point. Step number 7 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04358 0.01011 0.01226 0.01472 0.01555 Eigenvalues --- 0.01710 0.02029 0.02208 0.02291 0.02355 Eigenvalues --- 0.02467 0.02836 0.03286 0.03334 0.03748 Eigenvalues --- 0.05129 0.08336 0.09115 0.09903 0.10364 Eigenvalues --- 0.11796 0.11967 0.12092 0.12465 0.15103 Eigenvalues --- 0.15320 0.17338 0.20526 0.28764 0.36010 Eigenvalues --- 0.36495 0.37326 0.37807 0.38178 0.38970 Eigenvalues --- 0.39157 0.39431 0.39513 0.40308 0.46153 Eigenvalues --- 0.48497 0.493831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00041 0.13001 -0.13124 -0.15029 -0.00281 R6 R7 R8 R9 R10 1 0.16443 -0.02346 0.00484 0.00428 -0.20550 R11 R12 R13 R14 R15 1 -0.36611 -0.04920 -0.13986 -0.17026 -0.03853 R16 R17 R18 R19 R20 1 0.01402 -0.01268 -0.00025 0.37065 0.21655 R21 R22 R23 R24 R25 1 -0.00621 0.28284 0.03199 -0.02946 0.00738 R26 R27 R28 R29 R30 1 0.00382 0.12676 -0.00106 -0.12710 -0.00315 R31 A1 A2 A3 A4 1 0.00001 -0.02867 0.01752 0.01402 -0.06616 A5 A6 A7 A8 A9 1 -0.06782 -0.01288 0.05815 0.05170 0.02139 A10 A11 A12 A13 A14 1 -0.01938 -0.05136 -0.06837 -0.01790 -0.01604 A15 A16 A17 A18 D1 1 0.02576 0.05057 0.06326 0.00780 0.18767 D2 D3 D4 D5 D6 1 -0.12679 0.20129 -0.11316 0.16766 -0.11534 D7 D8 D9 D10 D11 1 0.16188 -0.12112 0.18084 0.15444 -0.11614 D12 D13 D14 D15 D16 1 -0.14255 0.19428 -0.06733 0.16052 -0.10108 RFO step: Lambda0=5.479059198D-06 Lambda=-1.85247374D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.982 Iteration 1 RMS(Cart)= 0.02175440 RMS(Int)= 0.00058411 Iteration 2 RMS(Cart)= 0.00054527 RMS(Int)= 0.00029180 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00029180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03196 0.00011 0.00000 0.00085 0.00085 2.03281 R2 2.62028 0.00017 0.00000 0.00390 0.00405 2.62434 R3 2.61784 -0.00004 0.00000 0.00672 0.00681 2.62465 R4 5.07047 -0.00019 0.00000 -0.01222 -0.01258 5.05789 R5 5.18801 0.00117 0.00000 0.05457 0.05467 5.24267 R6 5.06610 0.00012 0.00000 -0.00858 -0.00879 5.05731 R7 5.17013 0.00144 0.00000 0.06999 0.07011 5.24023 R8 2.03115 0.00024 0.00000 0.00181 0.00171 2.03286 R9 2.02551 0.00016 0.00000 0.00360 0.00369 2.02919 R10 4.68069 -0.00052 0.00000 -0.03493 -0.03478 4.64591 R11 3.86475 -0.00118 0.00000 -0.04282 -0.04254 3.82221 R12 4.52513 0.00001 0.00000 -0.00146 -0.00154 4.52359 R13 5.03365 0.00059 0.00000 0.02167 0.02130 5.05495 R14 4.68113 -0.00019 0.00000 -0.03368 -0.03351 4.64763 R15 4.48090 0.00049 0.00000 0.03691 0.03667 4.51758 R16 5.09873 0.00251 0.00000 0.13325 0.13337 5.23210 R17 2.03279 -0.00003 0.00000 0.00044 0.00048 2.03327 R18 2.02514 0.00022 0.00000 0.00436 0.00439 2.02953 R19 3.87206 -0.00073 0.00000 -0.05069 -0.05049 3.82157 R20 4.68219 -0.00014 0.00000 -0.03409 -0.03397 4.64822 R21 4.50060 0.00082 0.00000 0.02166 0.02161 4.52222 R22 4.70084 -0.00067 0.00000 -0.05325 -0.05331 4.64753 R23 5.15191 0.00157 0.00000 0.08418 0.08428 5.23620 R24 4.48642 0.00109 0.00000 0.03415 0.03404 4.52046 R25 2.03198 0.00018 0.00000 0.00095 0.00087 2.03285 R26 2.02727 0.00014 0.00000 0.00237 0.00239 2.02966 R27 2.61918 0.00006 0.00000 0.00482 0.00499 2.62417 R28 2.03214 0.00014 0.00000 0.00065 0.00065 2.03280 R29 2.61696 0.00001 0.00000 0.00757 0.00756 2.62452 R30 2.03129 0.00015 0.00000 0.00185 0.00178 2.03307 R31 2.02536 0.00035 0.00000 0.00426 0.00425 2.02961 A1 2.07144 -0.00002 0.00000 -0.00698 -0.00722 2.06422 A2 2.07206 -0.00004 0.00000 -0.00782 -0.00809 2.06396 A3 2.10044 -0.00024 0.00000 0.00169 0.00108 2.10152 A4 2.09135 -0.00018 0.00000 -0.01172 -0.01207 2.07928 A5 2.07220 -0.00018 0.00000 0.00217 0.00156 2.07376 A6 2.00626 -0.00046 0.00000 -0.01772 -0.01826 1.98800 A7 2.08915 -0.00005 0.00000 -0.01041 -0.01090 2.07825 A8 2.07724 -0.00033 0.00000 -0.00206 -0.00261 2.07463 A9 2.00243 -0.00029 0.00000 -0.01476 -0.01530 1.98713 A10 2.00329 -0.00044 0.00000 -0.01535 -0.01583 1.98746 A11 2.08813 -0.00017 0.00000 -0.00935 -0.00967 2.07846 A12 2.07615 -0.00023 0.00000 -0.00094 -0.00142 2.07473 A13 2.06987 -0.00001 0.00000 -0.00572 -0.00604 2.06384 A14 2.10449 -0.00038 0.00000 -0.00161 -0.00220 2.10230 A15 2.07015 0.00008 0.00000 -0.00620 -0.00653 2.06362 A16 2.09034 -0.00012 0.00000 -0.01121 -0.01169 2.07865 A17 2.07598 -0.00011 0.00000 -0.00114 -0.00176 2.07423 A18 2.00475 -0.00045 0.00000 -0.01704 -0.01770 1.98705 D1 0.29594 0.00097 0.00000 0.02151 0.02129 0.31723 D2 2.91938 -0.00090 0.00000 -0.04128 -0.04120 2.87819 D3 3.13650 -0.00012 0.00000 -0.02881 -0.02908 3.10743 D4 -0.52324 -0.00199 0.00000 -0.09160 -0.09156 -0.61480 D5 -0.28616 -0.00080 0.00000 -0.03101 -0.03093 -0.31709 D6 -2.90640 0.00069 0.00000 0.03068 0.03054 -2.87586 D7 -3.12662 0.00029 0.00000 0.01918 0.01928 -3.10734 D8 0.53633 0.00178 0.00000 0.08087 0.08074 0.61707 D9 0.29084 0.00099 0.00000 0.02576 0.02555 0.31639 D10 3.13323 -0.00015 0.00000 -0.02633 -0.02655 3.10668 D11 2.90871 -0.00087 0.00000 -0.03240 -0.03227 2.87644 D12 -0.53209 -0.00201 0.00000 -0.08449 -0.08436 -0.61645 D13 -3.13287 0.00035 0.00000 0.02345 0.02368 -3.10919 D14 0.52463 0.00193 0.00000 0.09101 0.09079 0.61542 D15 -0.29053 -0.00081 0.00000 -0.02856 -0.02833 -0.31886 D16 -2.91621 0.00078 0.00000 0.03899 0.03878 -2.87743 Item Value Threshold Converged? Maximum Force 0.002506 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.070668 0.001800 NO RMS Displacement 0.021906 0.001200 NO Predicted change in Energy=-1.006735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005462 -0.068027 -0.023657 2 1 0 -0.066791 0.040670 1.044114 3 6 0 1.254145 0.069018 -0.615776 4 1 0 2.135609 -0.016990 -0.005163 5 1 0 1.388801 -0.272606 -1.624840 6 6 0 -1.150733 0.078296 -0.779213 7 1 0 -2.106992 -0.000747 -0.292373 8 1 0 -1.151871 -0.264519 -1.797009 9 1 0 2.247084 2.122194 -1.533821 10 6 0 1.291205 2.044913 -1.046448 11 1 0 1.292835 2.389492 -0.029176 12 6 0 0.134793 2.189504 -1.801535 13 1 0 0.206576 2.078410 -2.869082 14 6 0 -1.114112 2.053979 -1.209308 15 1 0 -1.995184 2.140499 -1.820608 16 1 0 -1.249567 2.398353 -0.201048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075718 0.000000 3 C 1.388740 2.121535 0.000000 4 H 2.130839 2.440260 1.075743 0.000000 5 H 2.125857 3.056174 1.073802 1.801781 0.000000 6 C 1.388907 2.121525 2.410444 3.377614 2.699528 7 H 2.130538 2.439330 3.377380 4.252342 3.750992 8 H 2.126689 3.056553 2.701014 3.752267 2.546511 9 H 3.478870 4.041350 2.458509 2.631602 2.545585 10 C 2.676519 3.198686 2.022625 2.459418 2.390598 11 H 2.774304 2.918475 2.393782 2.549901 3.105176 12 C 2.876460 3.571532 2.674964 3.478337 2.768707 13 H 3.569886 4.420431 3.195692 4.039047 2.910854 14 C 2.676214 3.198156 3.146584 4.037271 3.442417 15 H 3.479828 4.041610 4.037424 5.001404 4.160860 16 H 2.773012 2.916857 3.444760 4.163131 4.015244 6 7 8 9 10 6 C 0.000000 7 H 1.075961 0.000000 8 H 1.073980 1.801600 0.000000 9 H 4.036349 5.000605 4.161558 0.000000 10 C 3.146754 4.037461 3.444624 1.075737 0.000000 11 H 3.446042 4.164293 4.018158 1.801664 1.074047 12 C 2.674868 3.478559 2.770876 2.130252 1.388651 13 H 3.195355 4.039173 2.912737 2.438957 2.121211 14 C 2.022287 2.459365 2.392122 3.377515 2.410841 15 H 2.459732 2.633047 2.548694 4.251990 3.377693 16 H 2.393054 2.549353 3.106046 3.752215 2.700952 11 12 13 14 15 11 H 0.000000 12 C 2.126573 0.000000 13 H 3.056435 1.075709 0.000000 14 C 2.701606 1.388836 2.121241 0.000000 15 H 3.752638 2.130626 2.439447 1.075854 0.000000 16 H 2.548220 2.126412 3.056324 1.074025 1.801501 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 1.411317 0.001943 0.279655 2 1 0 1.801655 0.002232 1.282054 3 6 0 0.976153 1.206563 -0.257115 4 1 0 1.298459 2.128094 0.194684 5 1 0 0.817632 1.273721 -1.317025 6 6 0 0.979308 -1.203878 -0.257397 7 1 0 1.304645 -2.124243 0.195125 8 1 0 0.822716 -1.272786 -1.317662 9 1 0 -1.303925 2.124069 -0.196352 10 6 0 -0.979929 1.204110 0.257423 11 1 0 -0.825163 1.273464 1.317996 12 6 0 -1.410174 -0.001887 -0.279988 13 1 0 -1.798261 -0.002617 -1.283252 14 6 0 -0.976307 -1.206728 0.257583 15 1 0 -1.299395 -2.127918 -0.194617 16 1 0 -0.820571 -1.274752 1.318077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5940580 4.0340502 2.4741409 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 231.8214196259 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) = -231.619311351 A.U. after 12 cycles Convg = 0.8487D-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 0.000083441 -0.000581513 -0.000029679 2 1 0.000003145 -0.000105787 0.000061333 3 6 -0.000013282 0.000364154 0.000110146 4 1 0.000078356 0.000056305 0.000100670 5 1 0.000209251 -0.000401292 -0.000127958 6 6 -0.000337213 0.000444456 0.000120157 7 1 0.000008486 0.000084029 0.000014269 8 1 -0.000069068 -0.000265946 -0.000067522 9 1 0.000121515 -0.000039145 -0.000086011 10 6 0.000062341 -0.000309003 -0.000032036 11 1 0.000065253 0.000157746 0.000050927 12 6 0.000002518 0.000836078 -0.000026324 13 1 0.000017467 0.000119138 -0.000088286 14 6 -0.000117795 -0.000426639 0.000024673 15 1 -0.000027421 -0.000153033 -0.000083411 16 1 -0.000086993 0.000220452 0.000059052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836078 RMS 0.000220073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000293837 RMS 0.000109691 Search for a saddle point. Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.04328 0.01021 0.01228 0.01468 0.01553 Eigenvalues --- 0.01705 0.02017 0.02198 0.02277 0.02343 Eigenvalues --- 0.02497 0.02827 0.03264 0.03320 0.03732 Eigenvalues --- 0.05152 0.08185 0.09051 0.09653 0.10109 Eigenvalues --- 0.11757 0.11869 0.12017 0.12419 0.14988 Eigenvalues --- 0.15212 0.17299 0.20450 0.28679 0.35970 Eigenvalues --- 0.36425 0.37279 0.37620 0.38125 0.38945 Eigenvalues --- 0.39145 0.39222 0.39456 0.40242 0.46114 Eigenvalues --- 0.48395 0.493501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00040 0.12989 -0.13208 -0.15131 -0.00357 R6 R7 R8 R9 R10 1 0.16569 -0.02234 0.00421 0.00471 -0.20497 R11 R12 R13 R14 R15 1 -0.36631 -0.04903 -0.14150 -0.16953 -0.04058 R16 R17 R18 R19 R20 1 0.01364 -0.01227 -0.00052 0.37075 0.21585 R21 R22 R23 R24 R25 1 -0.00673 0.28283 0.03351 -0.02828 0.00678 R26 R27 R28 R29 R30 1 0.00364 0.12703 -0.00107 -0.12720 -0.00240 R31 A1 A2 A3 A4 1 0.00017 -0.02791 0.01790 0.01347 -0.07131 A5 A6 A7 A8 A9 1 -0.07430 -0.01923 0.06357 0.05637 0.02781 A10 A11 A12 A13 A14 1 -0.02497 -0.05614 -0.07319 -0.01807 -0.01693 A15 A16 A17 A18 D1 1 0.02536 0.05531 0.06803 0.01400 0.18513 D2 D3 D4 D5 D6 1 -0.12665 0.19953 -0.11225 0.16554 -0.11621 D7 D8 D9 D10 D11 1 0.16016 -0.12158 0.17848 0.15302 -0.11521 D12 D13 D14 D15 D16 1 -0.14068 0.19187 -0.06609 0.15786 -0.10010 RFO step: Lambda0=1.140338865D-11 Lambda=-2.24102395D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00356582 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03281 0.00005 0.00000 0.00026 0.00026 2.03308 R2 2.62434 0.00013 0.00000 0.00091 0.00092 2.62525 R3 2.62465 0.00018 0.00000 0.00082 0.00082 2.62548 R4 5.05789 0.00012 0.00000 0.00112 0.00112 5.05900 R5 5.24267 0.00012 0.00000 0.00467 0.00467 5.24735 R6 5.05731 0.00006 0.00000 0.00152 0.00151 5.05882 R7 5.24023 0.00015 0.00000 0.00770 0.00770 5.24794 R8 2.03286 0.00011 0.00000 0.00036 0.00035 2.03321 R9 2.02919 0.00021 0.00000 0.00085 0.00085 2.03004 R10 4.64591 0.00003 0.00000 -0.00148 -0.00147 4.64444 R11 3.82221 -0.00010 0.00000 -0.00274 -0.00274 3.81947 R12 4.52359 -0.00010 0.00000 -0.00220 -0.00220 4.52139 R13 5.05495 0.00010 0.00000 0.00438 0.00437 5.05932 R14 4.64763 0.00000 0.00000 -0.00316 -0.00316 4.64447 R15 4.51758 -0.00002 0.00000 0.00414 0.00414 4.52172 R16 5.23210 0.00025 0.00000 0.01596 0.01596 5.24806 R17 2.03327 -0.00002 0.00000 0.00004 0.00004 2.03331 R18 2.02953 0.00013 0.00000 0.00060 0.00060 2.03013 R19 3.82157 -0.00010 0.00000 -0.00336 -0.00336 3.81821 R20 4.64822 -0.00006 0.00000 -0.00429 -0.00428 4.64394 R21 4.52222 -0.00011 0.00000 -0.00188 -0.00188 4.52034 R22 4.64753 0.00002 0.00000 -0.00348 -0.00348 4.64405 R23 5.23620 0.00029 0.00000 0.01210 0.01209 5.24829 R24 4.52046 -0.00012 0.00000 -0.00018 -0.00017 4.52028 R25 2.03285 0.00013 0.00000 0.00033 0.00033 2.03318 R26 2.02966 0.00012 0.00000 0.00038 0.00038 2.03003 R27 2.62417 0.00013 0.00000 0.00111 0.00111 2.62528 R28 2.03280 0.00008 0.00000 0.00026 0.00026 2.03306 R29 2.62452 0.00019 0.00000 0.00102 0.00102 2.62554 R30 2.03307 0.00009 0.00000 0.00027 0.00026 2.03333 R31 2.02961 0.00015 0.00000 0.00058 0.00058 2.03019 A1 2.06422 -0.00009 0.00000 -0.00145 -0.00145 2.06277 A2 2.06396 -0.00008 0.00000 -0.00128 -0.00128 2.06268 A3 2.10152 0.00015 0.00000 0.00183 0.00182 2.10334 A4 2.07928 -0.00007 0.00000 -0.00200 -0.00200 2.07729 A5 2.07376 0.00005 0.00000 0.00113 0.00112 2.07488 A6 1.98800 -0.00001 0.00000 -0.00160 -0.00160 1.98640 A7 2.07825 0.00006 0.00000 -0.00114 -0.00114 2.07712 A8 2.07463 -0.00013 0.00000 0.00012 0.00012 2.07476 A9 1.98713 0.00006 0.00000 -0.00076 -0.00077 1.98636 A10 1.98746 0.00001 0.00000 -0.00105 -0.00105 1.98641 A11 2.07846 0.00000 0.00000 -0.00113 -0.00113 2.07733 A12 2.07473 -0.00004 0.00000 0.00012 0.00011 2.07484 A13 2.06384 -0.00005 0.00000 -0.00107 -0.00107 2.06276 A14 2.10230 0.00005 0.00000 0.00091 0.00090 2.10320 A15 2.06362 -0.00002 0.00000 -0.00089 -0.00089 2.06273 A16 2.07865 -0.00005 0.00000 -0.00138 -0.00138 2.07727 A17 2.07423 -0.00003 0.00000 0.00050 0.00050 2.07472 A18 1.98705 0.00005 0.00000 -0.00088 -0.00089 1.98616 D1 0.31723 -0.00004 0.00000 -0.00159 -0.00160 0.31563 D2 2.87819 -0.00010 0.00000 -0.00668 -0.00668 2.87151 D3 3.10743 -0.00010 0.00000 -0.00473 -0.00474 3.10269 D4 -0.61480 -0.00016 0.00000 -0.00982 -0.00982 -0.62462 D5 -0.31709 0.00004 0.00000 0.00103 0.00103 -0.31606 D6 -2.87586 0.00004 0.00000 0.00456 0.00456 -2.87130 D7 -3.10734 0.00010 0.00000 0.00420 0.00420 -3.10314 D8 0.61707 0.00010 0.00000 0.00773 0.00773 0.62481 D9 0.31639 -0.00003 0.00000 -0.00055 -0.00055 0.31584 D10 3.10668 -0.00010 0.00000 -0.00409 -0.00409 3.10259 D11 2.87644 -0.00007 0.00000 -0.00470 -0.00470 2.87174 D12 -0.61645 -0.00014 0.00000 -0.00824 -0.00824 -0.62469 D13 -3.10919 0.00013 0.00000 0.00616 0.00616 -3.10303 D14 0.61542 0.00018 0.00000 0.00969 0.00970 0.62512 D15 -0.31886 0.00005 0.00000 0.00259 0.00259 -0.31627 D16 -2.87743 0.00010 0.00000 0.00612 0.00612 -2.87130 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.013228 0.001800 NO RMS Displacement 0.003569 0.001200 NO Predicted change in Energy=-1.121862D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005642 -0.069911 -0.024887 2 1 0 -0.066089 0.037545 1.043184 3 6 0 1.255084 0.069465 -0.616000 4 1 0 2.135028 -0.015190 -0.002682 5 1 0 1.393837 -0.276110 -1.623643 6 6 0 -1.151908 0.079323 -0.778597 7 1 0 -2.106943 0.001727 -0.289086 8 1 0 -1.156669 -0.265876 -1.795913 9 1 0 2.247213 2.121337 -1.535747 10 6 0 1.291978 2.043862 -1.046758 11 1 0 1.296294 2.388684 -0.029366 12 6 0 0.134748 2.192877 -1.800811 13 1 0 0.206776 2.085411 -2.868853 14 6 0 -1.114922 2.052901 -1.209962 15 1 0 -1.994800 2.137702 -1.823463 16 1 0 -1.254010 2.398692 -0.202355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.389224 2.121181 0.000000 4 H 2.130204 2.437527 1.075930 0.000000 5 H 2.127351 3.056425 1.074253 1.801377 0.000000 6 C 1.389342 2.121234 2.412498 3.378598 2.705781 7 H 2.130246 2.437480 3.378563 4.251662 3.756820 8 H 2.127417 3.056452 2.705773 3.756833 2.556338 9 H 3.479785 4.042827 2.457730 2.632038 2.546316 10 C 2.677109 3.199611 2.021178 2.457748 2.392790 11 H 2.776777 2.921354 2.392617 2.546134 3.106825 12 C 2.879372 3.574087 2.677277 3.479935 2.777155 13 H 3.574074 4.424053 3.199740 4.042971 2.921718 14 C 2.677013 3.199747 3.147021 4.036918 3.448086 15 H 3.479971 4.043297 4.036994 5.000567 4.165246 16 H 2.777088 2.921906 3.448471 4.165606 4.023147 6 7 8 9 10 6 C 0.000000 7 H 1.075980 0.000000 8 H 1.074298 1.801432 0.000000 9 H 4.036970 5.000559 4.165680 0.000000 10 C 3.147047 4.036960 3.448478 1.075913 0.000000 11 H 3.447926 4.164978 4.022985 1.801362 1.074247 12 C 2.677222 3.480177 2.777274 2.130232 1.389238 13 H 3.199934 4.043542 2.922111 2.437590 2.121184 14 C 2.020509 2.457526 2.392030 3.378576 2.412444 15 H 2.457465 2.632352 2.545665 4.251791 3.378607 16 H 2.392060 2.545674 3.106256 3.756784 2.705730 11 12 13 14 15 11 H 0.000000 12 C 2.127333 0.000000 13 H 3.056421 1.075849 0.000000 14 C 2.705647 1.389378 2.121288 0.000000 15 H 3.756738 2.130383 2.437727 1.075993 0.000000 16 H 2.556184 2.127456 3.056510 1.074332 1.801355 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 1.412580 -0.000206 -0.277675 2 1 0 1.804200 -0.000366 -1.279724 3 6 0 0.977294 -1.206292 0.256954 4 1 0 1.300888 -2.125991 -0.198090 5 1 0 0.822819 -1.278033 1.317619 6 6 0 0.977281 1.206206 0.256513 7 1 0 1.301340 2.125671 -0.198794 8 1 0 0.823006 1.278305 1.317228 9 1 0 -1.301182 -2.125805 0.197963 10 6 0 -0.977461 -1.206105 -0.256947 11 1 0 -0.822799 -1.277766 -1.317585 12 6 0 -1.412731 0.000010 0.277663 13 1 0 -1.804339 -0.000128 1.279709 14 6 0 -0.977022 1.206339 -0.256472 15 1 0 -1.300831 2.125986 0.198674 16 1 0 -0.822745 1.278418 -1.317222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903241 4.0326484 2.4711199 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 231.7438947754 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) = -231.619322375 A.U. after 13 cycles Convg = 0.7083D-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 0.000054623 0.000035673 -0.000006083 2 1 0.000004338 -0.000017018 0.000000860 3 6 -0.000090007 -0.000047814 -0.000029610 4 1 0.000022051 0.000016900 0.000043252 5 1 -0.000019075 0.000018726 0.000005139 6 6 0.000024864 0.000069215 -0.000148934 7 1 -0.000001303 0.000024916 0.000015456 8 1 0.000012697 -0.000022874 0.000046605 9 1 0.000037623 -0.000013857 -0.000047173 10 6 -0.000097565 0.000054425 0.000020735 11 1 -0.000013579 -0.000006321 -0.000007608 12 6 0.000031483 -0.000089666 0.000038706 13 1 0.000001119 0.000024069 -0.000006522 14 6 -0.000018152 -0.000032799 0.000166649 15 1 0.000019344 -0.000023609 -0.000029494 16 1 0.000031538 0.000010033 -0.000061981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166649 RMS 0.000048873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075850 RMS 0.000026873 Search for a saddle point. Step number 9 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.04336 0.00978 0.01226 0.01493 0.01553 Eigenvalues --- 0.01658 0.02017 0.02197 0.02278 0.02345 Eigenvalues --- 0.02514 0.02828 0.03259 0.03328 0.03726 Eigenvalues --- 0.05211 0.08171 0.09045 0.09632 0.10090 Eigenvalues --- 0.11753 0.11858 0.12012 0.12412 0.14980 Eigenvalues --- 0.15207 0.17298 0.20441 0.28672 0.35969 Eigenvalues --- 0.36420 0.37276 0.37611 0.38124 0.38947 Eigenvalues --- 0.39142 0.39210 0.39457 0.40248 0.46110 Eigenvalues --- 0.48383 0.493551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00024 0.12904 -0.13273 -0.15095 -0.00936 R6 R7 R8 R9 R10 1 0.16445 -0.03194 0.00384 0.00420 -0.20133 R11 R12 R13 R14 R15 1 -0.36183 -0.04674 -0.14620 -0.16380 -0.04721 R16 R17 R18 R19 R20 1 -0.00727 -0.01239 -0.00092 0.37527 0.22170 R21 R22 R23 R24 R25 1 -0.00595 0.28865 0.01915 -0.02994 0.00647 R26 R27 R28 R29 R30 1 0.00340 0.12602 -0.00119 -0.12793 -0.00252 R31 A1 A2 A3 A4 1 -0.00003 -0.02648 0.01914 0.01204 -0.06940 A5 A6 A7 A8 A9 1 -0.07571 -0.01768 0.06565 0.05588 0.02969 A10 A11 A12 A13 A14 1 -0.02389 -0.05488 -0.07362 -0.01704 -0.01769 A15 A16 A17 A18 D1 1 0.02628 0.05718 0.06736 0.01576 0.18652 D2 D3 D4 D5 D6 1 -0.11791 0.20500 -0.09943 0.16444 -0.12228 D7 D8 D9 D10 D11 1 0.15501 -0.13171 0.17857 0.15741 -0.10883 D12 D13 D14 D15 D16 1 -0.12999 0.18426 -0.07785 0.15450 -0.10761 RFO step: Lambda0=1.896305568D-07 Lambda=-3.67708703D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031981 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62525 -0.00007 0.00000 0.00014 0.00014 2.62539 R3 2.62548 0.00001 0.00000 -0.00020 -0.00020 2.62528 R4 5.05900 -0.00002 0.00000 -0.00120 -0.00120 5.05781 R5 5.24735 -0.00001 0.00000 -0.00042 -0.00042 5.24693 R6 5.05882 -0.00003 0.00000 -0.00041 -0.00041 5.05841 R7 5.24794 -0.00001 0.00000 -0.00028 -0.00028 5.24765 R8 2.03321 0.00003 0.00000 0.00009 0.00009 2.03331 R9 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R10 4.64444 0.00002 0.00000 -0.00170 -0.00170 4.64274 R11 3.81947 0.00002 0.00000 -0.00195 -0.00195 3.81752 R12 4.52139 0.00000 0.00000 -0.00084 -0.00084 4.52056 R13 5.05932 -0.00002 0.00000 -0.00126 -0.00126 5.05806 R14 4.64447 0.00001 0.00000 -0.00155 -0.00155 4.64292 R15 4.52172 0.00000 0.00000 -0.00096 -0.00096 4.52076 R16 5.24806 -0.00001 0.00000 -0.00066 -0.00066 5.24740 R17 2.03331 0.00003 0.00000 0.00005 0.00005 2.03335 R18 2.03013 -0.00005 0.00000 -0.00013 -0.00013 2.03000 R19 3.81821 -0.00003 0.00000 -0.00009 -0.00009 3.81812 R20 4.64394 -0.00003 0.00000 -0.00074 -0.00074 4.64320 R21 4.52034 0.00004 0.00000 0.00030 0.00030 4.52064 R22 4.64405 -0.00004 0.00000 -0.00072 -0.00072 4.64333 R23 5.24829 -0.00004 0.00000 -0.00057 -0.00057 5.24771 R24 4.52028 0.00005 0.00000 0.00052 0.00052 4.52080 R25 2.03318 0.00004 0.00000 0.00013 0.00013 2.03331 R26 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R27 2.62528 -0.00007 0.00000 0.00013 0.00013 2.62541 R28 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R29 2.62554 -0.00002 0.00000 -0.00028 -0.00028 2.62526 R30 2.03333 0.00001 0.00000 0.00002 0.00002 2.03335 R31 2.03019 -0.00008 0.00000 -0.00018 -0.00018 2.03001 A1 2.06277 0.00001 0.00000 0.00008 0.00008 2.06285 A2 2.06268 0.00002 0.00000 0.00020 0.00020 2.06288 A3 2.10334 -0.00003 0.00000 -0.00029 -0.00029 2.10305 A4 2.07729 -0.00001 0.00000 -0.00022 -0.00022 2.07707 A5 2.07488 0.00000 0.00000 -0.00029 -0.00029 2.07459 A6 1.98640 0.00002 0.00000 0.00009 0.00009 1.98649 A7 2.07712 -0.00003 0.00000 -0.00001 -0.00001 2.07711 A8 2.07476 0.00000 0.00000 -0.00008 -0.00008 2.07467 A9 1.98636 0.00001 0.00000 0.00016 0.00016 1.98652 A10 1.98641 0.00002 0.00000 0.00009 0.00009 1.98650 A11 2.07733 -0.00002 0.00000 -0.00022 -0.00022 2.07712 A12 2.07484 0.00000 0.00000 -0.00025 -0.00025 2.07459 A13 2.06276 0.00001 0.00000 0.00009 0.00009 2.06285 A14 2.10320 -0.00001 0.00000 -0.00016 -0.00016 2.10304 A15 2.06273 0.00000 0.00000 0.00015 0.00015 2.06288 A16 2.07727 -0.00004 0.00000 -0.00014 -0.00014 2.07713 A17 2.07472 -0.00001 0.00000 0.00004 0.00004 2.07477 A18 1.98616 0.00004 0.00000 0.00036 0.00036 1.98652 D1 0.31563 -0.00002 0.00000 0.00018 0.00018 0.31581 D2 2.87151 0.00000 0.00000 -0.00055 -0.00055 2.87095 D3 3.10269 -0.00003 0.00000 0.00022 0.00022 3.10291 D4 -0.62462 0.00000 0.00000 -0.00051 -0.00051 -0.62513 D5 -0.31606 -0.00001 0.00000 0.00053 0.00053 -0.31553 D6 -2.87130 0.00002 0.00000 0.00035 0.00035 -2.87096 D7 -3.10314 0.00000 0.00000 0.00051 0.00051 -3.10262 D8 0.62481 0.00003 0.00000 0.00033 0.00033 0.62514 D9 0.31584 -0.00003 0.00000 -0.00005 -0.00005 0.31579 D10 3.10259 -0.00002 0.00000 0.00024 0.00024 3.10283 D11 2.87174 0.00000 0.00000 -0.00072 -0.00072 2.87102 D12 -0.62469 0.00000 0.00000 -0.00043 -0.00043 -0.62512 D13 -3.10303 0.00000 0.00000 0.00063 0.00063 -3.10239 D14 0.62512 0.00001 0.00000 0.00004 0.00004 0.62517 D15 -0.31627 0.00000 0.00000 0.00091 0.00091 -0.31536 D16 -2.87130 0.00001 0.00000 0.00032 0.00032 -2.87098 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000934 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-8.903655D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6771 -DE/DX = 0.0 ! ! R5 R(1,11) 2.7768 -DE/DX = 0.0 ! ! R6 R(1,14) 2.677 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7771 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0759 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4577 -DE/DX = 0.0 ! ! R11 R(3,10) 2.0212 -DE/DX = 0.0 ! ! R12 R(3,11) 2.3926 -DE/DX = 0.0 ! ! R13 R(3,12) 2.6773 -DE/DX = 0.0 ! ! R14 R(4,10) 2.4577 -DE/DX = 0.0 ! ! R15 R(5,10) 2.3928 -DE/DX = 0.0 ! ! R16 R(5,12) 2.7772 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0743 -DE/DX = -0.0001 ! ! R19 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R20 R(6,15) 2.4575 -DE/DX = 0.0 ! ! R21 R(6,16) 2.3921 -DE/DX = 0.0 ! ! R22 R(7,14) 2.4575 -DE/DX = 0.0 ! ! R23 R(8,12) 2.7773 -DE/DX = 0.0 ! ! R24 R(8,14) 2.392 -DE/DX = 0.0001 ! ! R25 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R26 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R27 R(10,12) 1.3892 -DE/DX = -0.0001 ! ! R28 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R29 R(12,14) 1.3894 -DE/DX = 0.0 ! ! R30 R(14,15) 1.076 -DE/DX = 0.0 ! ! R31 R(14,16) 1.0743 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 118.1878 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.183 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5125 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0198 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.882 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8125 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.01 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8748 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8101 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.813 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0225 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8796 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1875 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.5044 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1856 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0188 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8729 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.7988 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0844 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5252 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.771 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.7882 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -18.1091 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -164.5136 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.7966 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 35.7989 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 18.0961 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 177.7652 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) 164.5387 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) -35.7921 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -177.7903 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 35.8168 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -18.1208 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -164.5136 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005642 -0.069911 -0.024887 2 1 0 -0.066089 0.037545 1.043184 3 6 0 1.255084 0.069465 -0.616000 4 1 0 2.135028 -0.015190 -0.002682 5 1 0 1.393837 -0.276110 -1.623643 6 6 0 -1.151908 0.079323 -0.778597 7 1 0 -2.106943 0.001727 -0.289086 8 1 0 -1.156669 -0.265876 -1.795913 9 1 0 2.247213 2.121337 -1.535747 10 6 0 1.291978 2.043862 -1.046758 11 1 0 1.296294 2.388684 -0.029366 12 6 0 0.134748 2.192877 -1.800811 13 1 0 0.206776 2.085411 -2.868853 14 6 0 -1.114922 2.052901 -1.209962 15 1 0 -1.994800 2.137702 -1.823463 16 1 0 -1.254010 2.398692 -0.202355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.389224 2.121181 0.000000 4 H 2.130204 2.437527 1.075930 0.000000 5 H 2.127351 3.056425 1.074253 1.801377 0.000000 6 C 1.389342 2.121234 2.412498 3.378598 2.705781 7 H 2.130246 2.437480 3.378563 4.251662 3.756820 8 H 2.127417 3.056452 2.705773 3.756833 2.556338 9 H 3.479785 4.042827 2.457730 2.632038 2.546316 10 C 2.677109 3.199611 2.021178 2.457748 2.392790 11 H 2.776777 2.921354 2.392617 2.546134 3.106825 12 C 2.879372 3.574087 2.677277 3.479935 2.777155 13 H 3.574074 4.424053 3.199740 4.042971 2.921718 14 C 2.677013 3.199747 3.147021 4.036918 3.448086 15 H 3.479971 4.043297 4.036994 5.000567 4.165246 16 H 2.777088 2.921906 3.448471 4.165606 4.023147 6 7 8 9 10 6 C 0.000000 7 H 1.075980 0.000000 8 H 1.074298 1.801432 0.000000 9 H 4.036970 5.000559 4.165680 0.000000 10 C 3.147047 4.036960 3.448478 1.075913 0.000000 11 H 3.447926 4.164978 4.022985 1.801362 1.074247 12 C 2.677222 3.480177 2.777274 2.130232 1.389238 13 H 3.199934 4.043542 2.922111 2.437590 2.121184 14 C 2.020509 2.457526 2.392030 3.378576 2.412444 15 H 2.457465 2.632352 2.545665 4.251791 3.378607 16 H 2.392060 2.545674 3.106256 3.756784 2.705730 11 12 13 14 15 11 H 0.000000 12 C 2.127333 0.000000 13 H 3.056421 1.075849 0.000000 14 C 2.705647 1.389378 2.121288 0.000000 15 H 3.756738 2.130383 2.437727 1.075993 0.000000 16 H 2.556184 2.127456 3.056510 1.074332 1.801355 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 1.412580 -0.000206 -0.277675 2 1 0 1.804200 -0.000366 -1.279724 3 6 0 0.977294 -1.206292 0.256954 4 1 0 1.300888 -2.125991 -0.198090 5 1 0 0.822819 -1.278033 1.317619 6 6 0 0.977281 1.206206 0.256513 7 1 0 1.301340 2.125671 -0.198794 8 1 0 0.823006 1.278305 1.317228 9 1 0 -1.301182 -2.125805 0.197963 10 6 0 -0.977461 -1.206105 -0.256947 11 1 0 -0.822799 -1.277766 -1.317585 12 6 0 -1.412731 0.000010 0.277663 13 1 0 -1.804339 -0.000128 1.279709 14 6 0 -0.977022 1.206339 -0.256472 15 1 0 -1.300831 2.125986 0.198674 16 1 0 -0.822745 1.278418 -1.317222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903241 4.0326484 2.4711199 ********************************************************************** 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10049 -1.03225 -0.95518 -0.87205 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65468 -0.63085 -0.60680 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50789 -0.50745 -0.50303 Alpha occ. eigenvalues -- -0.47902 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14416 0.20664 0.28006 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33094 0.34105 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38822 0.41865 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57360 0.87995 0.88831 0.89369 Alpha virt. eigenvalues -- 0.93604 0.97947 0.98268 1.06955 1.07130 Alpha virt. eigenvalues -- 1.07489 1.09163 1.12132 1.14694 1.20019 Alpha virt. eigenvalues -- 1.26118 1.28950 1.29575 1.31543 1.33180 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40630 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45973 1.48856 1.61262 1.62734 1.67656 Alpha virt. eigenvalues -- 1.77696 1.95813 2.00046 2.28235 2.30780 Alpha virt. eigenvalues -- 2.75374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303543 0.407674 0.438650 -0.044479 -0.049727 0.438290 2 H 0.407674 0.468757 -0.042382 -0.002378 0.002274 -0.042388 3 C 0.438650 -0.042382 5.372839 0.387645 0.397076 -0.112780 4 H -0.044479 -0.002378 0.387645 0.471733 -0.024094 0.003383 5 H -0.049727 0.002274 0.397076 -0.024094 0.474379 0.000551 6 C 0.438290 -0.042388 -0.112780 0.003383 0.000551 5.372966 7 H -0.044474 -0.002378 0.003383 -0.000062 -0.000042 0.387649 8 H -0.049720 0.002274 0.000555 -0.000042 0.001854 0.397054 9 H 0.001080 -0.000016 -0.010515 -0.000291 -0.000562 0.000186 10 C -0.055727 0.000216 0.093112 -0.010514 -0.020951 -0.018434 11 H -0.006386 0.000398 -0.020966 -0.000561 0.000957 0.000460 12 C -0.052599 0.000010 -0.055711 0.001080 -0.006379 -0.055751 13 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000218 14 C -0.055772 0.000217 -0.018438 0.000187 0.000460 0.093558 15 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010550 16 H -0.006380 0.000398 0.000461 -0.000011 -0.000005 -0.021017 7 8 9 10 11 12 1 C -0.044474 -0.049720 0.001080 -0.055727 -0.006386 -0.052599 2 H -0.002378 0.002274 -0.000016 0.000216 0.000398 0.000010 3 C 0.003383 0.000555 -0.010515 0.093112 -0.020966 -0.055711 4 H -0.000062 -0.000042 -0.000291 -0.010514 -0.000561 0.001080 5 H -0.000042 0.001854 -0.000562 -0.020951 0.000957 -0.006379 6 C 0.387649 0.397054 0.000186 -0.018434 0.000460 -0.055751 7 H 0.471771 -0.024085 0.000000 0.000187 -0.000011 0.001081 8 H -0.024085 0.474433 -0.000011 0.000461 -0.000005 -0.006375 9 H 0.000000 -0.000011 0.471717 0.387647 -0.024094 -0.044470 10 C 0.000187 0.000461 0.387647 5.372820 0.397074 0.438660 11 H -0.000011 -0.000005 -0.024094 0.397074 0.474398 -0.049729 12 C 0.001081 -0.006375 -0.044470 0.438660 -0.049729 5.303489 13 H -0.000016 0.000398 -0.002377 -0.042387 0.002275 0.407672 14 C -0.010546 -0.021014 0.003383 -0.112803 0.000551 0.438321 15 H -0.000289 -0.000564 -0.000062 0.003383 -0.000042 -0.044452 16 H -0.000564 0.000961 -0.000042 0.000553 0.001855 -0.049718 13 14 15 16 1 C 0.000010 -0.055772 0.001082 -0.006380 2 H 0.000004 0.000217 -0.000016 0.000398 3 C 0.000216 -0.018438 0.000187 0.000461 4 H -0.000016 0.000187 0.000000 -0.000011 5 H 0.000398 0.000460 -0.000011 -0.000005 6 C 0.000218 0.093558 -0.010550 -0.021017 7 H -0.000016 -0.010546 -0.000289 -0.000564 8 H 0.000398 -0.021014 -0.000564 0.000961 9 H -0.002377 0.003383 -0.000062 -0.000042 10 C -0.042387 -0.112803 0.003383 0.000553 11 H 0.002275 0.000551 -0.000042 0.001855 12 C 0.407672 0.438321 -0.044452 -0.049718 13 H 0.468771 -0.042383 -0.002377 0.002274 14 C -0.042383 5.372951 0.387639 0.397045 15 H -0.002377 0.387639 0.471781 -0.024099 16 H 0.002274 0.397045 -0.024099 0.474484 Mulliken atomic charges: 1 1 C -0.225065 2 H 0.207336 3 C -0.433330 4 H 0.218420 5 H 0.223822 6 C -0.433393 7 H 0.218396 8 H 0.223827 9 H 0.218425 10 C -0.433295 11 H 0.223825 12 C -0.225129 13 H 0.207322 14 C -0.433355 15 H 0.218390 16 H 0.223805 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017729 2 H 0.000000 3 C 0.008912 4 H 0.000000 5 H 0.000000 6 C 0.008830 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008955 11 H 0.000000 12 C -0.017807 13 H 0.000000 14 C 0.008840 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0008 Z= -0.0001 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3745 YY= -35.6397 ZZ= -36.8778 XY= 0.0009 XZ= -2.0256 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3243 ZZ= 2.0862 XY= 0.0009 XZ= -2.0256 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0036 YYY= -0.0076 ZZZ= 0.0005 XYY= 0.0005 XXY= 0.0006 XXZ= 0.0003 XZZ= 0.0012 YZZ= -0.0011 YYZ= -0.0002 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7536 YYYY= -308.2286 ZZZZ= -86.4975 XXXY= 0.0070 XXXZ= -13.2374 YYYX= 0.0019 YYYZ= 0.0001 ZZZX= -2.6577 ZZZY= -0.0002 XXYY= -111.4909 XXZZ= -73.4835 YYZZ= -68.8317 XXYZ= -0.0007 YYXZ= -4.0228 ZZXY= -0.0001 N-N= 2.317438947754D+02 E-N=-1.001827702562D+03 KE= 2.312257547518D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,4,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 H,3,B8,1,A7,6,D6,0 C,3,B9,1,A8,6,D7,0 H,10,B10,3,A9,1,D8,0 C,10,B11,3,A10,1,D9,0 H,12,B12,10,A11,3,D10,0 C,12,B13,10,A12,3,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.07585757 B2=1.38922449 B3=1.07592996 B4=1.07425314 B5=1.38934237 B6=1.07598024 B7=1.07429761 B8=2.45772982 B9=2.02117779 B10=1.07424708 B11=1.38923821 B12=1.07584907 B13=1.3893782 B14=1.07599256 B15=1.07433183 A1=118.18783235 A2=119.01978498 A3=118.8819608 A4=120.51245436 A5=119.00996906 A6=118.87481899 A7=127.30449336 A8=101.83558915 A9=96.41854698 A10=101.84443215 A11=118.18754849 A12=120.50437361 A13=119.01882173 A14=118.8728901 D1=18.08442802 D2=164.52522058 D3=177.77099035 D4=-177.7965781 D5=35.79888865 D6=67.33463033 D7=68.46800257 D8=66.35448304 D9=-54.99007338 D10=-91.21326962 D11=68.45588988 D12=-177.79034662 D13=35.8168126 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|14-Feb-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||chairTSguess1||0,1|C,0.005 6424226,-0.069910657,-0.0248873852|H,-0.066089386,0.0375453956,1.04318 43605|C,1.2550844956,0.0694648311,-0.6159996025|H,2.1350280621,-0.0151 901639,-0.0026822845|H,1.3938368526,-0.2761095167,-1.6236433736|C,-1.1 519079875,0.0793228681,-0.7785972976|H,-2.1069427696,0.0017268663,-0.2 890864174|H,-1.1566694925,-0.2658759645,-1.7959126153|H,2.2472133952,2 .1213371451,-1.5357474535|C,1.2919780109,2.0438624272,-1.0467578425|H, 1.2962944728,2.3886842549,-0.0293660499|C,0.13474803,2.1928774611,-1.8 008109612|H,0.2067762455,2.0854106213,-2.8688531153|C,-1.1149223266,2. 0529013634,-1.2099620154|H,-1.9948002408,2.1377018426,-1.8234632179|H, -1.2540096147,2.3986917593,-0.2023546499||Version=IA32W-G03RevE.01|Sta te=1-A|HF=-231.6193224|RMSD=7.083e-009|RMSF=4.887e-005|Thermal=0.|Dipo le=0.0003065,-0.0002179,0.0001632|PG=C01 [X(C6H10)]||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 12:39:28 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; ------------- chairTSguess1 ------------- Redundant internal coordinates taken from checkpoint file: chair_TS_optfreq1.chk Charge = 0 Multiplicity = 1 C,0,0.0056424226,-0.069910657,-0.0248873852 H,0,-0.066089386,0.0375453956,1.0431843605 C,0,1.2550844956,0.0694648311,-0.6159996025 H,0,2.1350280621,-0.0151901639,-0.0026822845 H,0,1.3938368526,-0.2761095167,-1.6236433736 C,0,-1.1519079875,0.0793228681,-0.7785972976 H,0,-2.1069427696,0.0017268663,-0.2890864174 H,0,-1.1566694925,-0.2658759645,-1.7959126153 H,0,2.2472133952,2.1213371451,-1.5357474535 C,0,1.2919780109,2.0438624272,-1.0467578425 H,0,1.2962944728,2.3886842549,-0.0293660499 C,0,0.13474803,2.1928774611,-1.8008109612 H,0,0.2067762455,2.0854106213,-2.8688531153 C,0,-1.1149223266,2.0529013634,-1.2099620154 H,0,-1.9948002408,2.1377018426,-1.8234632179 H,0,-1.2540096147,2.3986917593,-0.2023546499 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6771 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.7768 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.677 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.7771 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.4577 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.0212 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.3926 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.6773 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.4577 calculate D2E/DX2 analytically ! ! R15 R(5,10) 2.3928 calculate D2E/DX2 analytically ! ! R16 R(5,12) 2.7772 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(6,14) 2.0205 calculate D2E/DX2 analytically ! ! R20 R(6,15) 2.4575 calculate D2E/DX2 analytically ! ! R21 R(6,16) 2.3921 calculate D2E/DX2 analytically ! ! R22 R(7,14) 2.4575 calculate D2E/DX2 analytically ! ! R23 R(8,12) 2.7773 calculate D2E/DX2 analytically ! ! R24 R(8,14) 2.392 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.0742 calculate D2E/DX2 analytically ! ! R27 R(10,12) 1.3892 calculate D2E/DX2 analytically ! ! R28 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R29 R(12,14) 1.3894 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R31 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1878 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.183 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5125 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0198 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.882 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8125 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 119.01 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 118.8748 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8101 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 113.813 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 119.0225 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8796 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 118.1875 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 120.5044 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1856 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 119.0188 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 118.8729 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.7988 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0844 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5252 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.771 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -35.7882 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -18.1091 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -164.5136 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -177.7966 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 35.7989 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) 18.0961 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) 177.7652 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 164.5387 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) -35.7921 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) -177.7903 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 35.8168 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -18.1208 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -164.5136 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 0.005642 -0.069911 -0.024887 2 1 0 -0.066089 0.037545 1.043184 3 6 0 1.255084 0.069465 -0.616000 4 1 0 2.135028 -0.015190 -0.002682 5 1 0 1.393837 -0.276110 -1.623643 6 6 0 -1.151908 0.079323 -0.778597 7 1 0 -2.106943 0.001727 -0.289086 8 1 0 -1.156669 -0.265876 -1.795913 9 1 0 2.247213 2.121337 -1.535747 10 6 0 1.291978 2.043862 -1.046758 11 1 0 1.296294 2.388684 -0.029366 12 6 0 0.134748 2.192877 -1.800811 13 1 0 0.206776 2.085411 -2.868853 14 6 0 -1.114922 2.052901 -1.209962 15 1 0 -1.994800 2.137702 -1.823463 16 1 0 -1.254010 2.398692 -0.202355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.389224 2.121181 0.000000 4 H 2.130204 2.437527 1.075930 0.000000 5 H 2.127351 3.056425 1.074253 1.801377 0.000000 6 C 1.389342 2.121234 2.412498 3.378598 2.705781 7 H 2.130246 2.437480 3.378563 4.251662 3.756820 8 H 2.127417 3.056452 2.705773 3.756833 2.556338 9 H 3.479785 4.042827 2.457730 2.632038 2.546316 10 C 2.677109 3.199611 2.021178 2.457748 2.392790 11 H 2.776777 2.921354 2.392617 2.546134 3.106825 12 C 2.879372 3.574087 2.677277 3.479935 2.777155 13 H 3.574074 4.424053 3.199740 4.042971 2.921718 14 C 2.677013 3.199747 3.147021 4.036918 3.448086 15 H 3.479971 4.043297 4.036994 5.000567 4.165246 16 H 2.777088 2.921906 3.448471 4.165606 4.023147 6 7 8 9 10 6 C 0.000000 7 H 1.075980 0.000000 8 H 1.074298 1.801432 0.000000 9 H 4.036970 5.000559 4.165680 0.000000 10 C 3.147047 4.036960 3.448478 1.075913 0.000000 11 H 3.447926 4.164978 4.022985 1.801362 1.074247 12 C 2.677222 3.480177 2.777274 2.130232 1.389238 13 H 3.199934 4.043542 2.922111 2.437590 2.121184 14 C 2.020509 2.457526 2.392030 3.378576 2.412444 15 H 2.457465 2.632352 2.545665 4.251791 3.378607 16 H 2.392060 2.545674 3.106256 3.756784 2.705730 11 12 13 14 15 11 H 0.000000 12 C 2.127333 0.000000 13 H 3.056421 1.075849 0.000000 14 C 2.705647 1.389378 2.121288 0.000000 15 H 3.756738 2.130383 2.437727 1.075993 0.000000 16 H 2.556184 2.127456 3.056510 1.074332 1.801355 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 1.412580 -0.000206 -0.277675 2 1 0 1.804200 -0.000366 -1.279724 3 6 0 0.977294 -1.206292 0.256954 4 1 0 1.300888 -2.125991 -0.198090 5 1 0 0.822819 -1.278033 1.317619 6 6 0 0.977281 1.206206 0.256513 7 1 0 1.301340 2.125671 -0.198794 8 1 0 0.823006 1.278305 1.317228 9 1 0 -1.301182 -2.125805 0.197963 10 6 0 -0.977461 -1.206105 -0.256947 11 1 0 -0.822799 -1.277766 -1.317585 12 6 0 -1.412731 0.000010 0.277663 13 1 0 -1.804339 -0.000128 1.279709 14 6 0 -0.977022 1.206339 -0.256472 15 1 0 -1.300831 2.125986 0.198674 16 1 0 -0.822745 1.278418 -1.317222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903241 4.0326484 2.4711199 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 231.7438947754 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_TS_optfreq1.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) = -231.619322375 A.U. after 1 cycles Convg = 0.1056D-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. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 1.15D-15 Conv= 1.00D-12. Inverted reduced A of dimension 31 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. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.90D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10049 -1.03225 -0.95518 -0.87205 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65468 -0.63085 -0.60680 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50789 -0.50745 -0.50303 Alpha occ. eigenvalues -- -0.47902 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14416 0.20664 0.28006 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33094 0.34105 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38822 0.41865 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57360 0.87995 0.88831 0.89369 Alpha virt. eigenvalues -- 0.93604 0.97947 0.98268 1.06955 1.07130 Alpha virt. eigenvalues -- 1.07489 1.09163 1.12132 1.14694 1.20019 Alpha virt. eigenvalues -- 1.26118 1.28950 1.29575 1.31543 1.33180 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40630 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45973 1.48856 1.61262 1.62734 1.67656 Alpha virt. eigenvalues -- 1.77696 1.95813 2.00046 2.28235 2.30780 Alpha virt. eigenvalues -- 2.75374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303543 0.407674 0.438650 -0.044479 -0.049727 0.438290 2 H 0.407674 0.468757 -0.042382 -0.002378 0.002274 -0.042388 3 C 0.438650 -0.042382 5.372839 0.387645 0.397076 -0.112780 4 H -0.044479 -0.002378 0.387645 0.471733 -0.024094 0.003383 5 H -0.049727 0.002274 0.397076 -0.024094 0.474379 0.000551 6 C 0.438290 -0.042388 -0.112780 0.003383 0.000551 5.372966 7 H -0.044474 -0.002378 0.003383 -0.000062 -0.000042 0.387649 8 H -0.049720 0.002274 0.000555 -0.000042 0.001854 0.397054 9 H 0.001080 -0.000016 -0.010515 -0.000291 -0.000562 0.000186 10 C -0.055727 0.000216 0.093112 -0.010514 -0.020951 -0.018434 11 H -0.006386 0.000398 -0.020966 -0.000561 0.000957 0.000460 12 C -0.052599 0.000010 -0.055711 0.001080 -0.006379 -0.055751 13 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000218 14 C -0.055772 0.000217 -0.018438 0.000187 0.000460 0.093558 15 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010550 16 H -0.006380 0.000398 0.000461 -0.000011 -0.000005 -0.021017 7 8 9 10 11 12 1 C -0.044474 -0.049720 0.001080 -0.055727 -0.006386 -0.052599 2 H -0.002378 0.002274 -0.000016 0.000216 0.000398 0.000010 3 C 0.003383 0.000555 -0.010515 0.093112 -0.020966 -0.055711 4 H -0.000062 -0.000042 -0.000291 -0.010514 -0.000561 0.001080 5 H -0.000042 0.001854 -0.000562 -0.020951 0.000957 -0.006379 6 C 0.387649 0.397054 0.000186 -0.018434 0.000460 -0.055751 7 H 0.471771 -0.024085 0.000000 0.000187 -0.000011 0.001081 8 H -0.024085 0.474433 -0.000011 0.000461 -0.000005 -0.006375 9 H 0.000000 -0.000011 0.471717 0.387647 -0.024094 -0.044470 10 C 0.000187 0.000461 0.387647 5.372820 0.397074 0.438660 11 H -0.000011 -0.000005 -0.024094 0.397074 0.474398 -0.049729 12 C 0.001081 -0.006375 -0.044470 0.438660 -0.049729 5.303489 13 H -0.000016 0.000398 -0.002377 -0.042387 0.002275 0.407672 14 C -0.010546 -0.021014 0.003383 -0.112803 0.000551 0.438321 15 H -0.000289 -0.000564 -0.000062 0.003383 -0.000042 -0.044452 16 H -0.000564 0.000961 -0.000042 0.000553 0.001855 -0.049718 13 14 15 16 1 C 0.000010 -0.055772 0.001082 -0.006380 2 H 0.000004 0.000217 -0.000016 0.000398 3 C 0.000216 -0.018438 0.000187 0.000461 4 H -0.000016 0.000187 0.000000 -0.000011 5 H 0.000398 0.000460 -0.000011 -0.000005 6 C 0.000218 0.093558 -0.010550 -0.021017 7 H -0.000016 -0.010546 -0.000289 -0.000564 8 H 0.000398 -0.021014 -0.000564 0.000961 9 H -0.002377 0.003383 -0.000062 -0.000042 10 C -0.042387 -0.112803 0.003383 0.000553 11 H 0.002275 0.000551 -0.000042 0.001855 12 C 0.407672 0.438321 -0.044452 -0.049718 13 H 0.468771 -0.042383 -0.002377 0.002274 14 C -0.042383 5.372951 0.387639 0.397045 15 H -0.002377 0.387639 0.471781 -0.024099 16 H 0.002274 0.397045 -0.024099 0.474484 Mulliken atomic charges: 1 1 C -0.225065 2 H 0.207336 3 C -0.433330 4 H 0.218420 5 H 0.223822 6 C -0.433393 7 H 0.218396 8 H 0.223827 9 H 0.218425 10 C -0.433295 11 H 0.223825 12 C -0.225129 13 H 0.207322 14 C -0.433355 15 H 0.218390 16 H 0.223805 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017729 2 H 0.000000 3 C 0.008912 4 H 0.000000 5 H 0.000000 6 C 0.008830 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008955 11 H 0.000000 12 C -0.017807 13 H 0.000000 14 C 0.008840 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212254 2 H 0.027432 3 C 0.084054 4 H 0.018076 5 H -0.009700 6 C 0.084120 7 H 0.017955 8 H -0.009737 9 H 0.018076 10 C 0.084209 11 H -0.009714 12 C -0.212387 13 H 0.027446 14 C 0.084269 15 H 0.017937 16 H -0.009781 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184822 2 H 0.000000 3 C 0.092430 4 H 0.000000 5 H 0.000000 6 C 0.092337 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092571 11 H 0.000000 12 C -0.184941 13 H 0.000000 14 C 0.092425 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0008 Z= -0.0001 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3745 YY= -35.6397 ZZ= -36.8778 XY= 0.0009 XZ= -2.0256 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3243 ZZ= 2.0862 XY= 0.0009 XZ= -2.0256 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0036 YYY= -0.0076 ZZZ= 0.0005 XYY= 0.0005 XXY= 0.0006 XXZ= 0.0003 XZZ= 0.0012 YZZ= -0.0011 YYZ= -0.0002 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7536 YYYY= -308.2286 ZZZZ= -86.4975 XXXY= 0.0070 XXXZ= -13.2374 YYYX= 0.0019 YYYZ= 0.0001 ZZZX= -2.6577 ZZZY= -0.0002 XXYY= -111.4909 XXZZ= -73.4835 YYZZ= -68.8317 XXYZ= -0.0007 YYXZ= -4.0228 ZZXY= -0.0001 N-N= 2.317438947754D+02 E-N=-1.001827702474D+03 KE= 2.312257547197D+02 Exact polarizability: 64.168 0.001 70.951 -5.799 0.000 49.766 Approx polarizability: 63.873 0.001 69.206 -7.398 0.000 45.876 Full mass-weighted force constant matrix: Low frequencies --- -817.9960 0.0006 0.0007 0.0007 5.3425 5.7324 Low frequencies --- 6.0996 209.6206 395.7021 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0384509 2.5549044 0.4532889 Diagonal vibrational hyperpolarizability: 0.0227905 0.0715537 -0.0051510 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 -- -817.9960 209.6205 395.7021 Red. masses -- 9.8861 2.2190 6.7609 Frc consts -- 3.8974 0.0574 0.6237 IR Inten -- 5.8537 1.5712 0.0000 Raman Activ -- 0.0007 0.0000 16.9377 Depolar (P) -- 0.2879 0.5610 0.3826 Depolar (U) -- 0.4471 0.7187 0.5534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 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 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 12 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 16 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.0939 422.0404 497.0458 Red. masses -- 4.3760 1.9981 1.8039 Frc consts -- 0.4529 0.2097 0.2626 IR Inten -- 0.0007 6.3453 0.0000 Raman Activ -- 17.2305 0.0011 3.8792 Depolar (P) -- 0.7500 0.7479 0.5432 Depolar (U) -- 0.8571 0.8558 0.7040 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 5 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 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 0.25 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 1 -0.26 -0.23 -0.05 -0.18 0.24 -0.09 0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 16 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.0059 574.7239 876.0154 Red. masses -- 1.5775 2.6374 1.6019 Frc consts -- 0.2591 0.5133 0.7243 IR Inten -- 1.2903 0.0000 171.0810 Raman Activ -- 0.0000 36.1902 0.0239 Depolar (P) -- 0.7271 0.7495 0.7194 Depolar (U) -- 0.8420 0.8568 0.8368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.05 0.22 0.00 -0.02 -0.14 0.00 -0.01 2 1 -0.36 0.00 -0.06 0.58 0.00 0.13 0.31 0.00 0.17 3 6 0.05 -0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 4 1 0.00 0.03 -0.24 -0.06 -0.01 0.02 0.35 0.03 0.11 5 1 0.19 -0.27 0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 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 0.34 -0.03 0.10 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 1 0.19 0.27 0.01 0.11 0.11 0.09 -0.15 -0.04 -0.03 12 6 -0.10 0.00 0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 -0.36 0.00 -0.06 -0.58 0.00 -0.13 0.35 0.00 0.19 14 6 0.05 -0.07 0.00 0.06 -0.05 0.09 0.04 -0.03 -0.01 15 1 0.00 0.03 -0.24 0.06 0.01 -0.02 0.38 0.03 0.12 16 1 0.19 -0.27 0.01 0.11 -0.11 0.09 -0.15 0.03 -0.03 10 11 12 A A A Frequencies -- 876.5223 904.9499 909.5364 Red. masses -- 1.3914 1.1815 1.1447 Frc consts -- 0.6298 0.5701 0.5579 IR Inten -- 0.4202 30.2357 0.0037 Raman Activ -- 9.7383 0.0002 0.7426 Depolar (P) -- 0.7224 0.4672 0.7500 Depolar (U) -- 0.8388 0.6368 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 -0.43 0.00 -0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 4 1 -0.33 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 5 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 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 -0.20 -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 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.19 0.07 12 6 -0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.40 0.00 0.15 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 0.00 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 15 1 0.29 -0.02 0.15 -0.42 -0.02 -0.17 0.21 -0.11 0.25 16 1 -0.13 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.0517 1087.0464 1097.1060 Red. masses -- 1.2974 1.9470 1.2740 Frc consts -- 0.7938 1.3555 0.9035 IR Inten -- 3.4751 0.0004 38.4659 Raman Activ -- 0.0000 36.3523 0.0003 Depolar (P) -- 0.7322 0.1279 0.1148 Depolar (U) -- 0.8454 0.2268 0.2060 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 0.18 -0.42 0.00 -0.16 3 6 0.00 0.01 0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 4 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 5 1 0.24 -0.29 0.10 -0.03 -0.09 -0.01 -0.25 0.08 -0.05 6 6 0.00 0.01 -0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 8 1 -0.24 -0.29 -0.10 -0.03 0.09 -0.01 -0.24 -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 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 -0.24 -0.08 -0.05 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 15 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 0.11 -0.14 0.20 16 1 0.24 -0.29 0.10 0.02 0.09 0.01 -0.24 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.3171 1135.2578 1137.1781 Red. masses -- 1.0525 1.7019 1.0262 Frc consts -- 0.7603 1.2924 0.7819 IR Inten -- 0.0002 4.3334 2.7672 Raman Activ -- 3.5628 0.0000 0.0001 Depolar (P) -- 0.7500 0.7473 0.2699 Depolar (U) -- 0.8571 0.8554 0.4250 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 4 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 5 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 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 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 -0.26 -0.16 0.10 -0.31 -0.27 0.10 0.24 0.12 -0.06 16 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1164.7787 1221.9701 1247.2345 Red. masses -- 1.2577 1.1707 1.2331 Frc consts -- 1.0053 1.0299 1.1302 IR Inten -- 0.0001 0.0000 0.0010 Raman Activ -- 20.9678 12.5502 7.7092 Depolar (P) -- 0.6638 0.0864 0.7500 Depolar (U) -- 0.7979 0.1591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 3 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.02 -0.02 4 1 0.40 0.20 0.00 -0.03 -0.02 0.01 0.35 0.06 0.09 5 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.34 0.05 0.05 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.06 -0.01 0.02 7 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.07 -0.09 8 1 0.16 0.00 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 9 1 -0.40 0.20 0.00 0.03 -0.02 -0.01 0.35 -0.06 0.09 10 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.02 -0.02 11 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.34 -0.05 0.05 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.06 0.01 0.02 15 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.07 -0.09 16 1 -0.16 0.00 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.0593 1367.7938 1391.4895 Red. masses -- 1.3421 1.4599 1.8726 Frc consts -- 1.2695 1.6092 2.1363 IR Inten -- 6.2010 2.9445 0.0001 Raman Activ -- 0.0013 0.0001 23.8707 Depolar (P) -- 0.7381 0.7493 0.2107 Depolar (U) -- 0.8493 0.8567 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.39 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.24 0.03 0.14 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 0.40 -0.08 0.07 0.20 -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 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 12 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 0.03 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.24 -0.03 0.14 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 0.40 0.08 0.07 -0.20 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8435 1414.3123 1575.1759 Red. masses -- 1.3659 1.9625 1.4008 Frc consts -- 1.6041 2.3129 2.0478 IR Inten -- 0.0002 1.1673 4.9112 Raman Activ -- 26.1269 0.0046 0.0000 Depolar (P) -- 0.7500 0.7495 0.1755 Depolar (U) -- 0.8571 0.8568 0.2986 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.08 -0.20 -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 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 0.08 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9447 1677.7313 1679.4977 Red. masses -- 1.2445 1.4315 1.2230 Frc consts -- 1.8910 2.3740 2.0325 IR Inten -- 0.0000 0.2000 11.5230 Raman Activ -- 18.3319 0.0001 0.0019 Depolar (P) -- 0.7500 0.1546 0.7460 Depolar (U) -- 0.8571 0.2678 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 4 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.33 5 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.08 -0.33 -0.05 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 0.33 -0.05 9 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.31 10 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 11 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.32 -0.04 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 15 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7333 1731.9505 3299.1918 Red. masses -- 1.2184 2.5137 1.0600 Frc consts -- 2.0278 4.4425 6.7979 IR Inten -- 0.0012 0.0000 15.3483 Raman Activ -- 18.7376 3.3528 9.8424 Depolar (P) -- 0.7471 0.7500 0.7492 Depolar (U) -- 0.8552 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 2 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.09 0.00 0.23 3 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 0.01 0.00 4 1 0.06 0.15 -0.32 0.03 0.02 -0.22 0.05 -0.14 -0.07 5 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.02 0.00 0.09 6 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 -0.01 -0.04 -0.01 7 1 0.06 -0.15 -0.32 -0.03 0.02 0.22 0.14 0.42 -0.22 8 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.06 0.02 0.37 9 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.05 0.14 -0.07 10 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 -0.01 0.00 11 1 0.07 0.33 -0.05 -0.04 -0.32 0.06 -0.02 0.00 0.08 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.09 0.00 0.23 14 6 0.01 0.06 -0.03 0.02 0.11 -0.03 -0.01 0.04 -0.01 15 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.15 -0.43 -0.23 16 1 0.07 -0.33 -0.05 0.04 -0.32 -0.06 -0.06 -0.02 0.38 34 35 36 A A A Frequencies -- 3299.9121 3304.0762 3306.1247 Red. masses -- 1.0592 1.0632 1.0572 Frc consts -- 6.7956 6.8387 6.8085 IR Inten -- 3.8716 0.6881 41.2238 Raman Activ -- 38.3889 146.2570 2.1069 Depolar (P) -- 0.7494 0.2674 0.3627 Depolar (U) -- 0.8567 0.4220 0.5324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.03 0.00 0.00 0.00 2 1 -0.05 0.00 0.13 0.14 0.00 -0.36 -0.02 0.00 0.05 3 6 -0.01 0.04 -0.02 0.00 -0.02 0.01 0.00 0.03 -0.02 4 1 0.15 -0.43 -0.23 -0.09 0.25 0.13 0.12 -0.34 -0.18 5 1 -0.07 -0.02 0.41 0.03 0.01 -0.18 -0.06 -0.02 0.36 6 6 0.00 0.01 0.01 0.00 0.03 0.01 0.00 0.03 0.01 7 1 -0.05 -0.14 0.07 -0.12 -0.33 0.17 -0.10 -0.27 0.14 8 1 0.03 -0.01 -0.17 0.05 -0.01 -0.28 0.05 -0.01 -0.31 9 1 0.14 0.42 -0.22 0.09 0.26 -0.13 -0.12 -0.34 0.18 10 6 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 0.00 0.03 0.02 11 1 -0.07 0.02 0.40 -0.04 0.01 0.19 0.06 -0.02 -0.36 12 6 0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 0.00 0.00 13 1 -0.05 0.00 0.12 -0.14 0.00 0.35 0.02 0.00 -0.06 14 6 0.00 -0.01 0.01 0.00 0.03 -0.01 0.00 0.03 -0.01 15 1 -0.05 0.14 0.08 0.11 -0.33 -0.17 0.09 -0.27 -0.14 16 1 0.03 0.01 -0.18 -0.05 -0.01 0.27 -0.05 -0.01 0.31 37 38 39 A A A Frequencies -- 3316.7934 3319.3645 3372.4029 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0504 7.0345 7.4689 IR Inten -- 26.5059 0.0093 6.4100 Raman Activ -- 0.0222 319.9926 0.4744 Depolar (P) -- 0.1685 0.1419 0.6234 Depolar (U) -- 0.2884 0.2485 0.7680 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 -0.01 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 4 1 -0.02 0.08 0.04 -0.04 0.12 0.06 -0.09 0.27 0.13 5 1 0.04 0.01 -0.22 0.04 0.02 -0.27 -0.05 -0.02 0.34 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.30 -0.15 8 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 0.06 -0.03 -0.37 9 1 -0.02 -0.08 0.04 0.04 0.13 -0.06 0.09 0.27 -0.13 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 11 1 0.04 -0.01 -0.22 -0.04 0.02 0.27 0.05 -0.02 -0.34 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.57 0.21 0.00 -0.52 0.00 0.00 0.01 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.05 15 1 -0.02 0.07 0.04 0.04 -0.11 -0.06 -0.11 0.31 0.15 16 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.38 40 41 42 A A A Frequencies -- 3378.0524 3378.3874 3382.9299 Red. masses -- 1.1145 1.1137 1.1122 Frc consts -- 7.4931 7.4892 7.4996 IR Inten -- 0.0564 0.2062 42.9885 Raman Activ -- 122.2020 96.1526 0.4967 Depolar (P) -- 0.6455 0.7362 0.7498 Depolar (U) -- 0.7846 0.8481 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 2 1 0.06 0.00 -0.15 -0.02 0.00 0.06 -0.06 0.00 0.16 3 6 -0.02 0.03 0.05 -0.01 0.01 0.03 0.01 -0.02 -0.04 4 1 0.12 -0.37 -0.18 0.05 -0.16 -0.08 -0.10 0.29 0.14 5 1 0.07 0.04 -0.45 0.03 0.01 -0.22 -0.06 -0.03 0.39 6 6 -0.01 -0.01 0.02 0.02 0.03 -0.05 0.01 0.02 -0.04 7 1 0.05 0.16 -0.08 -0.12 -0.37 0.18 -0.08 -0.25 0.12 8 1 0.03 -0.02 -0.19 -0.07 0.03 0.48 -0.05 0.03 0.34 9 1 -0.07 -0.21 0.10 0.11 0.34 -0.16 -0.10 -0.29 0.14 10 6 0.01 0.02 -0.03 -0.02 -0.03 0.05 0.01 0.02 -0.04 11 1 -0.04 0.02 0.25 0.07 -0.03 -0.44 -0.06 0.03 0.39 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.01 0.00 -0.04 -0.06 0.00 0.16 14 6 0.02 -0.03 -0.05 0.01 -0.01 -0.03 0.01 -0.02 -0.04 15 1 -0.12 0.35 0.17 -0.07 0.20 0.10 -0.08 0.25 0.12 16 1 -0.07 -0.03 0.43 -0.04 -0.02 0.28 -0.05 -0.03 0.33 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 393.16204 447.53250 730.33332 X 0.99990 0.00004 -0.01381 Y -0.00004 1.00000 0.00000 Z 0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19354 0.11859 Rotational constants (GHZ): 4.59032 4.03265 2.47112 1 imaginary frequencies ignored. Zero-point vibrational energy 400694.9 (Joules/Mol) 95.76839 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.60 569.33 602.98 607.22 715.14 (Kelvin) 759.68 826.90 1260.39 1261.12 1302.02 1308.62 1466.19 1564.02 1578.49 1593.18 1633.38 1636.14 1675.85 1758.14 1794.49 1823.01 1967.95 2002.04 2031.33 2034.88 2266.32 2310.59 2413.88 2416.42 2418.20 2491.89 4746.80 4747.83 4753.82 4756.77 4772.12 4775.82 4852.13 4860.26 4860.74 4867.28 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124110 Sum of electronic and zero-point Energies= -231.466706 Sum of electronic and thermal Energies= -231.461346 Sum of electronic and thermal Enthalpies= -231.460402 Sum of electronic and thermal Free Energies= -231.495212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.852 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.354 14.890 7.781 Vibration 1 0.642 1.826 2.047 Vibration 2 0.762 1.479 0.979 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.819155D-57 -57.086634 -131.446833 Total V=0 0.129420D+14 13.112003 30.191502 Vib (Bot) 0.218405D-69 -69.660736 -160.399773 Vib (Bot) 1 0.947648D+00 -0.023353 -0.053772 Vib (Bot) 2 0.451843D+00 -0.345012 -0.794420 Vib (Bot) 3 0.419264D+00 -0.377513 -0.869255 Vib (Bot) 4 0.415399D+00 -0.381534 -0.878515 Vib (Bot) 5 0.331526D+00 -0.479483 -1.104049 Vib (Bot) 6 0.303455D+00 -0.517906 -1.192523 Vib (Bot) 7 0.266539D+00 -0.574239 -1.322233 Vib (V=0) 0.345065D+01 0.537901 1.238562 Vib (V=0) 1 0.157146D+01 0.196305 0.452008 Vib (V=0) 2 0.117392D+01 0.069637 0.160345 Vib (V=0) 3 0.115252D+01 0.061648 0.141951 Vib (V=0) 4 0.115004D+01 0.060714 0.139800 Vib (V=0) 5 0.109992D+01 0.041363 0.095242 Vib (V=0) 6 0.108488D+01 0.035382 0.081469 Vib (V=0) 7 0.106661D+01 0.028004 0.064482 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128323D+06 5.108305 11.762307 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054634 0.000035674 -0.000006082 2 1 0.000004335 -0.000017019 0.000000861 3 6 -0.000090003 -0.000047821 -0.000029613 4 1 0.000022046 0.000016900 0.000043249 5 1 -0.000019076 0.000018729 0.000005144 6 6 0.000024863 0.000069218 -0.000148934 7 1 -0.000001308 0.000024915 0.000015459 8 1 0.000012696 -0.000022873 0.000046602 9 1 0.000037618 -0.000013857 -0.000047170 10 6 -0.000097565 0.000054432 0.000020736 11 1 -0.000013579 -0.000006323 -0.000007610 12 6 0.000031497 -0.000089667 0.000038703 13 1 0.000001115 0.000024071 -0.000006520 14 6 -0.000018148 -0.000032807 0.000166646 15 1 0.000019337 -0.000023607 -0.000029497 16 1 0.000031536 0.000010035 -0.000061975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166646 RMS 0.000048873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075843 RMS 0.000026873 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 --- -0.04850 0.00903 0.01078 0.01354 0.01401 Eigenvalues --- 0.01686 0.02147 0.02460 0.02620 0.03273 Eigenvalues --- 0.03310 0.03568 0.04143 0.04695 0.04977 Eigenvalues --- 0.06332 0.08507 0.11859 0.12428 0.12484 Eigenvalues --- 0.12581 0.12832 0.13405 0.13814 0.15951 Eigenvalues --- 0.16599 0.19612 0.22711 0.32716 0.35565 Eigenvalues --- 0.35906 0.36348 0.36763 0.37537 0.38664 Eigenvalues --- 0.39099 0.39294 0.39758 0.40589 0.48469 Eigenvalues --- 0.50260 0.512861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00017 0.14097 -0.14053 -0.12545 0.05003 R6 R7 R8 R9 R10 1 0.13815 -0.05673 0.01599 0.01098 -0.19162 R11 R12 R13 R14 R15 1 -0.37303 -0.09410 -0.13198 -0.19832 -0.08947 R16 R17 R18 R19 R20 1 0.05048 -0.01772 -0.01210 0.39450 0.20402 R21 R22 R23 R24 R25 1 0.09474 0.21402 -0.02079 0.08925 0.01562 R26 R27 R28 R29 R30 1 0.01124 0.14077 -0.00025 -0.13622 -0.01631 R31 A1 A2 A3 A4 1 -0.01127 -0.02225 0.02004 0.00303 -0.06486 A5 A6 A7 A8 A9 1 -0.06705 -0.01700 0.06966 0.06611 0.02200 A10 A11 A12 A13 A14 1 -0.01751 -0.06225 -0.06810 -0.01837 -0.00694 A15 A16 A17 A18 D1 1 0.02289 0.06422 0.06638 0.01643 0.16433 D2 D3 D4 D5 D6 1 -0.11443 0.17086 -0.10790 0.17317 -0.12305 D7 D8 D9 D10 D11 1 0.17503 -0.12119 0.16286 0.15989 -0.11414 D12 D13 D14 D15 D16 1 -0.11711 0.17239 -0.10228 0.16123 -0.11345 Angle between quadratic step and forces= 74.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034679 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62525 -0.00007 0.00000 0.00008 0.00008 2.62534 R3 2.62548 0.00001 0.00000 -0.00014 -0.00014 2.62534 R4 5.05900 -0.00002 0.00000 -0.00066 -0.00066 5.05834 R5 5.24735 -0.00001 0.00000 0.00018 0.00018 5.24753 R6 5.05882 -0.00003 0.00000 -0.00048 -0.00048 5.05834 R7 5.24794 -0.00001 0.00000 -0.00040 -0.00040 5.24753 R8 2.03321 0.00003 0.00000 0.00012 0.00012 2.03333 R9 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R10 4.64444 0.00002 0.00000 -0.00113 -0.00113 4.64331 R11 3.81947 0.00002 0.00000 -0.00141 -0.00141 3.81806 R12 4.52139 0.00000 0.00000 -0.00069 -0.00069 4.52070 R13 5.05932 -0.00002 0.00000 -0.00098 -0.00098 5.05834 R14 4.64447 0.00001 0.00000 -0.00116 -0.00116 4.64331 R15 4.52172 0.00000 0.00000 -0.00102 -0.00102 4.52070 R16 5.24806 -0.00001 0.00000 -0.00053 -0.00053 5.24753 R17 2.03331 0.00003 0.00000 0.00002 0.00002 2.03333 R18 2.03013 -0.00005 0.00000 -0.00011 -0.00011 2.03002 R19 3.81821 -0.00003 0.00000 -0.00015 -0.00015 3.81806 R20 4.64394 -0.00003 0.00000 -0.00063 -0.00063 4.64331 R21 4.52034 0.00004 0.00000 0.00036 0.00036 4.52070 R22 4.64405 -0.00004 0.00000 -0.00074 -0.00074 4.64331 R23 5.24829 -0.00004 0.00000 -0.00076 -0.00076 5.24753 R24 4.52028 0.00005 0.00000 0.00042 0.00042 4.52070 R25 2.03318 0.00004 0.00000 0.00015 0.00015 2.03333 R26 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R27 2.62528 -0.00007 0.00000 0.00006 0.00006 2.62534 R28 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R29 2.62554 -0.00002 0.00000 -0.00021 -0.00021 2.62534 R30 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R31 2.03019 -0.00008 0.00000 -0.00017 -0.00017 2.03002 A1 2.06277 0.00001 0.00000 0.00006 0.00006 2.06283 A2 2.06268 0.00002 0.00000 0.00015 0.00015 2.06283 A3 2.10334 -0.00003 0.00000 -0.00020 -0.00020 2.10314 A4 2.07729 -0.00001 0.00000 -0.00021 -0.00021 2.07707 A5 2.07488 0.00000 0.00000 -0.00014 -0.00014 2.07474 A6 1.98640 0.00002 0.00000 0.00011 0.00011 1.98651 A7 2.07712 -0.00003 0.00000 -0.00004 -0.00004 2.07707 A8 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A9 1.98636 0.00001 0.00000 0.00015 0.00015 1.98651 A10 1.98641 0.00002 0.00000 0.00010 0.00010 1.98651 A11 2.07733 -0.00002 0.00000 -0.00026 -0.00026 2.07707 A12 2.07484 0.00000 0.00000 -0.00010 -0.00010 2.07474 A13 2.06276 0.00001 0.00000 0.00007 0.00007 2.06283 A14 2.10320 -0.00001 0.00000 -0.00006 -0.00006 2.10314 A15 2.06273 0.00000 0.00000 0.00010 0.00010 2.06283 A16 2.07727 -0.00004 0.00000 -0.00020 -0.00020 2.07707 A17 2.07472 -0.00001 0.00000 0.00002 0.00002 2.07474 A18 1.98616 0.00004 0.00000 0.00035 0.00035 1.98651 D1 0.31563 -0.00002 0.00000 -0.00007 -0.00007 0.31556 D2 2.87151 0.00000 0.00000 -0.00047 -0.00047 2.87103 D3 3.10269 -0.00003 0.00000 -0.00001 -0.00001 3.10268 D4 -0.62462 0.00000 0.00000 -0.00041 -0.00041 -0.62503 D5 -0.31606 -0.00001 0.00000 0.00050 0.00050 -0.31556 D6 -2.87130 0.00002 0.00000 0.00027 0.00027 -2.87103 D7 -3.10314 0.00000 0.00000 0.00045 0.00045 -3.10268 D8 0.62481 0.00003 0.00000 0.00022 0.00022 0.62503 D9 0.31584 -0.00003 0.00000 -0.00027 -0.00027 0.31556 D10 3.10259 -0.00002 0.00000 0.00009 0.00009 3.10268 D11 2.87174 0.00000 0.00000 -0.00071 -0.00071 2.87103 D12 -0.62469 0.00000 0.00000 -0.00034 -0.00034 -0.62503 D13 -3.10303 0.00000 0.00000 0.00034 0.00034 -3.10268 D14 0.62512 0.00001 0.00000 -0.00009 -0.00009 0.62503 D15 -0.31627 0.00000 0.00000 0.00070 0.00070 -0.31556 D16 -2.87130 0.00001 0.00000 0.00027 0.00027 -2.87103 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000869 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-1.030464D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6771 -DE/DX = 0.0 ! ! R5 R(1,11) 2.7768 -DE/DX = 0.0 ! ! R6 R(1,14) 2.677 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7771 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0759 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4577 -DE/DX = 0.0 ! ! R11 R(3,10) 2.0212 -DE/DX = 0.0 ! ! R12 R(3,11) 2.3926 -DE/DX = 0.0 ! ! R13 R(3,12) 2.6773 -DE/DX = 0.0 ! ! R14 R(4,10) 2.4577 -DE/DX = 0.0 ! ! R15 R(5,10) 2.3928 -DE/DX = 0.0 ! ! R16 R(5,12) 2.7772 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0743 -DE/DX = -0.0001 ! ! R19 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R20 R(6,15) 2.4575 -DE/DX = 0.0 ! ! R21 R(6,16) 2.3921 -DE/DX = 0.0 ! ! R22 R(7,14) 2.4575 -DE/DX = 0.0 ! ! R23 R(8,12) 2.7773 -DE/DX = 0.0 ! ! R24 R(8,14) 2.392 -DE/DX = 0.0001 ! ! R25 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R26 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R27 R(10,12) 1.3892 -DE/DX = -0.0001 ! ! R28 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R29 R(12,14) 1.3894 -DE/DX = 0.0 ! ! R30 R(14,15) 1.076 -DE/DX = 0.0 ! ! R31 R(14,16) 1.0743 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 118.1878 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.183 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5125 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0198 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.882 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8125 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.01 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8748 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8101 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.813 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0225 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8796 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1875 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.5044 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1856 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0188 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8729 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.7988 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0844 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5252 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.771 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.7882 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -18.1091 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -164.5136 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.7966 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 35.7989 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 18.0961 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 177.7652 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) 164.5387 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) -35.7921 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -177.7903 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 35.8168 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -18.1208 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -164.5136 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|14-Feb-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||chairTSguess1||0,1|C,0 .0056424226,-0.069910657,-0.0248873852|H,-0.066089386,0.0375453956,1.0 431843605|C,1.2550844956,0.0694648311,-0.6159996025|H,2.1350280621,-0. 0151901639,-0.0026822845|H,1.3938368526,-0.2761095167,-1.6236433736|C, -1.1519079875,0.0793228681,-0.7785972976|H,-2.1069427696,0.0017268663, -0.2890864174|H,-1.1566694925,-0.2658759645,-1.7959126153|H,2.24721339 52,2.1213371451,-1.5357474535|C,1.2919780109,2.0438624272,-1.046757842 5|H,1.2962944728,2.3886842549,-0.0293660499|C,0.13474803,2.1928774611, -1.8008109612|H,0.2067762455,2.0854106213,-2.8688531153|C,-1.114922326 6,2.0529013634,-1.2099620154|H,-1.9948002408,2.1377018426,-1.823463217 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IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 12:40:17 2011.