Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03 Initial command: /apps/gaussian/g03_e01/g03/l1.exe /var/condor/execute/dir_7207/Gau-7245.inp -scrdir=/var/condor/execute/dir_7207/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 7246. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64L-G03RevE.01 11-Sep-2007 24-Feb-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=660MB %NoSave %Chk=chk.chk %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------------- # opt freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ QST2 Boat B3LYP/6-31G(d) ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 C 4 B6 1 A5 3 D4 0 H 7 B7 4 A6 1 D5 0 C 1 B8 4 A7 7 D6 0 H 9 B9 1 A8 4 D7 0 C 7 B10 4 A9 1 D8 0 H 11 B11 7 A10 4 D9 0 H 11 B12 7 A11 4 D10 0 C 9 B13 1 A12 4 D11 0 H 14 B14 9 A13 1 D12 0 H 14 B15 9 A14 1 D13 0 Variables: B1 1.07425 B2 1.07393 B3 2.1399 B4 1.07393 B5 1.07425 B6 1.38149 B7 1.07637 B8 1.38149 B9 1.07637 B10 1.38149 B11 1.07425 B12 1.07393 B13 1.38149 B14 1.07425 B15 1.07393 A1 114.68389 A2 101.07111 A3 101.07111 A4 91.39259 A5 103.38732 A6 117.45102 A7 103.38732 A8 117.45102 A9 121.67975 A10 118.85338 A11 119.64225 A12 121.67975 A13 118.85338 A14 119.64225 D1 96.72966 D2 0. D3 -115.49379 D4 124.37504 D5 -93.84342 D6 0. D7 93.84342 D8 64.75136 D9 34.4354 D10 -176.00811 D11 -64.75136 D12 -34.4354 D13 176.00811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 estimate D2E/DX2 ! ! R2 R(1,3) 1.0739 estimate D2E/DX2 ! ! R3 R(1,4) 2.1399 estimate D2E/DX2 ! ! R4 R(1,9) 1.3815 estimate D2E/DX2 ! ! R5 R(4,5) 1.0739 estimate D2E/DX2 ! ! R6 R(4,6) 1.0742 estimate D2E/DX2 ! ! R7 R(4,7) 1.3815 estimate D2E/DX2 ! ! R8 R(7,8) 1.0764 estimate D2E/DX2 ! ! R9 R(7,11) 1.3815 estimate D2E/DX2 ! ! R10 R(9,10) 1.0764 estimate D2E/DX2 ! ! R11 R(9,14) 1.3815 estimate D2E/DX2 ! ! R12 R(11,12) 1.0742 estimate D2E/DX2 ! ! R13 R(11,13) 1.0739 estimate D2E/DX2 ! ! R14 R(11,14) 2.1399 estimate D2E/DX2 ! ! R15 R(14,15) 1.0742 estimate D2E/DX2 ! ! R16 R(14,16) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.6839 estimate D2E/DX2 ! ! A2 A(2,1,4) 91.3926 estimate D2E/DX2 ! ! A3 A(2,1,9) 118.8534 estimate D2E/DX2 ! ! A4 A(3,1,4) 101.0711 estimate D2E/DX2 ! ! A5 A(3,1,9) 119.6422 estimate D2E/DX2 ! ! A6 A(4,1,9) 103.3873 estimate D2E/DX2 ! ! A7 A(1,4,5) 101.0711 estimate D2E/DX2 ! ! A8 A(1,4,6) 91.3926 estimate D2E/DX2 ! ! A9 A(1,4,7) 103.3873 estimate D2E/DX2 ! ! A10 A(5,4,6) 114.6839 estimate D2E/DX2 ! ! A11 A(5,4,7) 119.6422 estimate D2E/DX2 ! ! A12 A(6,4,7) 118.8534 estimate D2E/DX2 ! ! A13 A(4,7,8) 117.451 estimate D2E/DX2 ! ! A14 A(4,7,11) 121.6797 estimate D2E/DX2 ! ! A15 A(8,7,11) 117.451 estimate D2E/DX2 ! ! A16 A(1,9,10) 117.451 estimate D2E/DX2 ! ! A17 A(1,9,14) 121.6797 estimate D2E/DX2 ! ! A18 A(10,9,14) 117.451 estimate D2E/DX2 ! ! A19 A(7,11,12) 118.8534 estimate D2E/DX2 ! ! A20 A(7,11,13) 119.6422 estimate D2E/DX2 ! ! A21 A(7,11,14) 103.3873 estimate D2E/DX2 ! ! A22 A(12,11,13) 114.6839 estimate D2E/DX2 ! ! A23 A(12,11,14) 91.3926 estimate D2E/DX2 ! ! A24 A(13,11,14) 101.0711 estimate D2E/DX2 ! ! A25 A(9,14,11) 103.3873 estimate D2E/DX2 ! ! A26 A(9,14,15) 118.8534 estimate D2E/DX2 ! ! A27 A(9,14,16) 119.6422 estimate D2E/DX2 ! ! A28 A(11,14,15) 91.3926 estimate D2E/DX2 ! ! A29 A(11,14,16) 101.0711 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.6839 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 115.4938 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -120.1312 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -115.4938 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 124.375 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -124.375 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 120.1312 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -166.9698 estimate D2E/DX2 ! ! D11 D(2,1,9,14) 34.4354 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -17.4133 estimate D2E/DX2 ! ! D13 D(3,1,9,14) -176.0081 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 93.8434 estimate D2E/DX2 ! ! D15 D(4,1,9,14) -64.7514 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -93.8434 estimate D2E/DX2 ! ! D17 D(1,4,7,11) 64.7514 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 17.4133 estimate D2E/DX2 ! ! D19 D(5,4,7,11) 176.0081 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 166.9698 estimate D2E/DX2 ! ! D21 D(6,4,7,11) -34.4354 estimate D2E/DX2 ! ! D22 D(4,7,11,12) 34.4354 estimate D2E/DX2 ! ! D23 D(4,7,11,13) -176.0081 estimate D2E/DX2 ! ! D24 D(4,7,11,14) -64.7514 estimate D2E/DX2 ! ! D25 D(8,7,11,12) -166.9698 estimate D2E/DX2 ! ! D26 D(8,7,11,13) -17.4133 estimate D2E/DX2 ! ! D27 D(8,7,11,14) 93.8434 estimate D2E/DX2 ! ! D28 D(1,9,14,11) 64.7514 estimate D2E/DX2 ! ! D29 D(1,9,14,15) -34.4354 estimate D2E/DX2 ! ! D30 D(1,9,14,16) 176.0081 estimate D2E/DX2 ! ! D31 D(10,9,14,11) -93.8434 estimate D2E/DX2 ! ! D32 D(10,9,14,15) 166.9698 estimate D2E/DX2 ! ! D33 D(10,9,14,16) 17.4133 estimate D2E/DX2 ! ! D34 D(7,11,14,9) 0.0 estimate D2E/DX2 ! ! D35 D(7,11,14,15) 120.1312 estimate D2E/DX2 ! ! D36 D(7,11,14,16) -124.375 estimate D2E/DX2 ! ! D37 D(12,11,14,9) -120.1312 estimate D2E/DX2 ! ! D38 D(12,11,14,15) 0.0 estimate D2E/DX2 ! ! D39 D(12,11,14,16) 115.4938 estimate D2E/DX2 ! ! D40 D(13,11,14,9) 124.375 estimate D2E/DX2 ! ! D41 D(13,11,14,15) -115.4938 estimate D2E/DX2 ! ! D42 D(13,11,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. 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 1.074249 3 1 0 0.975805 0.000000 -0.448488 4 6 0 -0.476144 2.085606 -0.052006 5 1 0 0.407887 2.487590 -0.510517 6 1 0 -0.487763 2.136496 1.020975 7 6 0 -1.676860 2.122657 -0.734216 8 1 0 -1.638668 2.286651 -1.797337 9 6 0 -1.058374 -0.586437 -0.666664 10 1 0 -0.941337 -0.767796 -1.721173 11 6 0 -2.821832 1.545908 -0.219528 12 1 0 -2.978472 1.563431 0.843096 13 1 0 -3.721811 1.537425 -0.805447 14 6 0 -2.345687 -0.539698 -0.167522 15 1 0 -2.490710 -0.573065 0.896371 16 1 0 -3.153893 -0.950165 -0.743418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074249 0.000000 3 H 1.073935 1.808569 0.000000 4 C 2.139899 2.417626 2.571985 0.000000 5 H 2.571985 2.977577 2.552349 1.073935 0.000000 6 H 2.417626 2.192114 2.977577 1.074249 1.808569 7 C 2.802964 3.253933 3.409391 1.381486 2.128237 8 H 3.338326 4.019952 3.726074 2.106671 2.425834 9 C 1.381486 2.120104 2.128237 2.802964 3.409391 10 H 2.106671 3.047952 2.425834 3.338326 3.726074 11 C 3.225020 3.467913 4.106616 2.412797 3.376763 12 H 3.467913 3.371801 4.443963 2.708416 3.762150 13 H 4.106616 4.443963 4.955672 3.376763 4.247847 14 C 2.412797 2.708416 3.376763 3.225020 4.106616 15 H 2.708416 2.561968 3.762150 3.467913 4.443963 16 H 3.376763 3.762150 4.247847 4.106616 4.955672 6 7 8 9 10 6 H 0.000000 7 C 2.120104 0.000000 8 H 3.047952 1.076373 0.000000 9 C 3.253933 2.779618 3.141623 0.000000 10 H 4.019952 3.141623 3.133961 1.076373 0.000000 11 C 2.708416 1.381486 2.106671 2.802964 3.338326 12 H 2.561968 2.120104 3.047952 3.253933 4.019952 13 H 3.762150 2.128237 2.425834 3.409391 3.726074 14 C 3.467913 2.802964 3.338326 1.381486 2.106671 15 H 3.371801 3.253933 4.019952 2.120104 3.047952 16 H 4.443963 3.409391 3.726074 2.128237 2.425834 11 12 13 14 15 11 C 0.000000 12 H 1.074249 0.000000 13 H 1.073935 1.808569 0.000000 14 C 2.139899 2.417626 2.571985 0.000000 15 H 2.417626 2.192114 2.977577 1.074249 0.000000 16 H 2.571985 2.977577 2.552349 1.073935 1.808569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206398 1.069950 0.178356 2 1 0 -1.280984 1.096057 1.249695 3 1 0 -2.123923 1.276174 -0.340252 4 6 0 -1.206398 -1.069950 0.178356 5 1 0 -2.123923 -1.276174 -0.340252 6 1 0 -1.280984 -1.096057 1.249695 7 6 0 0.000000 -1.389809 -0.413924 8 1 0 0.000000 -1.566981 -1.475616 9 6 0 0.000000 1.389809 -0.413924 10 1 0 0.000000 1.566981 -1.475616 11 6 0 1.206398 -1.069950 0.178356 12 1 0 1.280984 -1.096057 1.249695 13 1 0 2.123923 -1.276174 -0.340252 14 6 0 1.206398 1.069950 0.178356 15 1 0 1.280984 1.096057 1.249695 16 1 0 2.123923 1.276174 -0.340252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348136 3.7588570 2.3802156 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8311999912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20583112. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.540475122 A.U. after 12 cycles Convg = 0.3405D-08 -V/T = 2.0087 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17906 -10.17906 -10.17905 -10.17905 -10.16594 Alpha occ. eigenvalues -- -10.16592 -0.80358 -0.75959 -0.69098 -0.63894 Alpha occ. eigenvalues -- -0.56784 -0.52635 -0.48257 -0.45114 -0.43955 Alpha occ. eigenvalues -- -0.39942 -0.38163 -0.37375 -0.35302 -0.34429 Alpha occ. eigenvalues -- -0.33460 -0.23465 -0.20692 Alpha virt. eigenvalues -- 0.00094 0.02222 0.09752 0.11803 0.13195 Alpha virt. eigenvalues -- 0.14515 0.14699 0.17899 0.18950 0.19804 Alpha virt. eigenvalues -- 0.20296 0.23938 0.24200 0.26937 0.33063 Alpha virt. eigenvalues -- 0.36952 0.41460 0.48178 0.50549 0.54231 Alpha virt. eigenvalues -- 0.55707 0.55981 0.57932 0.61234 0.62067 Alpha virt. eigenvalues -- 0.64044 0.64993 0.67847 0.72205 0.74159 Alpha virt. eigenvalues -- 0.78731 0.80564 0.84659 0.86289 0.88310 Alpha virt. eigenvalues -- 0.88544 0.89226 0.90476 0.91759 0.93641 Alpha virt. eigenvalues -- 0.95242 0.96985 0.99362 1.02543 1.13158 Alpha virt. eigenvalues -- 1.15347 1.22141 1.24555 1.29269 1.42460 Alpha virt. eigenvalues -- 1.52182 1.55520 1.56346 1.63377 1.66399 Alpha virt. eigenvalues -- 1.73482 1.77609 1.82352 1.86825 1.91874 Alpha virt. eigenvalues -- 1.97181 2.03275 2.05889 2.07541 2.10071 Alpha virt. eigenvalues -- 2.10202 2.17883 2.19773 2.27047 2.27206 Alpha virt. eigenvalues -- 2.32441 2.33683 2.38855 2.52117 2.53121 Alpha virt. eigenvalues -- 2.59515 2.61004 2.77415 2.82973 2.87279 Alpha virt. eigenvalues -- 2.92553 4.14224 4.27743 4.31843 4.40359 Alpha virt. eigenvalues -- 4.43179 4.54726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096530 0.372691 0.366580 0.108845 -0.008863 -0.014696 2 H 0.372691 0.574893 -0.042045 -0.014696 0.001115 -0.005139 3 H 0.366580 -0.042045 0.567301 -0.008863 -0.002167 0.001115 4 C 0.108845 -0.014696 -0.008863 5.096530 0.366580 0.372691 5 H -0.008863 0.001115 -0.002167 0.366580 0.567301 -0.042045 6 H -0.014696 -0.005139 0.001115 0.372691 -0.042045 0.574893 7 C -0.029075 -0.001678 0.000407 0.575882 -0.025942 -0.035279 8 H 0.000435 -0.000072 0.000077 -0.056215 -0.007524 0.006186 9 C 0.575882 -0.035279 -0.025942 -0.029075 0.000407 -0.001678 10 H -0.056215 0.006186 -0.007524 0.000435 0.000077 -0.000072 11 C -0.025130 0.001410 0.000257 -0.041926 0.005720 -0.009739 12 H 0.001410 -0.000226 -0.000011 -0.009739 -0.000054 0.005326 13 H 0.000257 -0.000011 -0.000002 0.005720 -0.000240 -0.000054 14 C -0.041926 -0.009739 0.005720 -0.025130 0.000257 0.001410 15 H -0.009739 0.005326 -0.000054 0.001410 -0.000011 -0.000226 16 H 0.005720 -0.000054 -0.000240 0.000257 -0.000002 -0.000011 7 8 9 10 11 12 1 C -0.029075 0.000435 0.575882 -0.056215 -0.025130 0.001410 2 H -0.001678 -0.000072 -0.035279 0.006186 0.001410 -0.000226 3 H 0.000407 0.000077 -0.025942 -0.007524 0.000257 -0.000011 4 C 0.575882 -0.056215 -0.029075 0.000435 -0.041926 -0.009739 5 H -0.025942 -0.007524 0.000407 0.000077 0.005720 -0.000054 6 H -0.035279 0.006186 -0.001678 -0.000072 -0.009739 0.005326 7 C 4.718043 0.380612 -0.050083 -0.001402 0.575882 -0.035279 8 H 0.380612 0.619676 -0.001402 -0.000457 -0.056215 0.006186 9 C -0.050083 -0.001402 4.718043 0.380612 -0.029075 -0.001678 10 H -0.001402 -0.000457 0.380612 0.619676 0.000435 -0.000072 11 C 0.575882 -0.056215 -0.029075 0.000435 5.096530 0.372691 12 H -0.035279 0.006186 -0.001678 -0.000072 0.372691 0.574893 13 H -0.025942 -0.007524 0.000407 0.000077 0.366580 -0.042045 14 C -0.029075 0.000435 0.575882 -0.056215 0.108845 -0.014696 15 H -0.001678 -0.000072 -0.035279 0.006186 -0.014696 -0.005139 16 H 0.000407 0.000077 -0.025942 -0.007524 -0.008863 0.001115 13 14 15 16 1 C 0.000257 -0.041926 -0.009739 0.005720 2 H -0.000011 -0.009739 0.005326 -0.000054 3 H -0.000002 0.005720 -0.000054 -0.000240 4 C 0.005720 -0.025130 0.001410 0.000257 5 H -0.000240 0.000257 -0.000011 -0.000002 6 H -0.000054 0.001410 -0.000226 -0.000011 7 C -0.025942 -0.029075 -0.001678 0.000407 8 H -0.007524 0.000435 -0.000072 0.000077 9 C 0.000407 0.575882 -0.035279 -0.025942 10 H 0.000077 -0.056215 0.006186 -0.007524 11 C 0.366580 0.108845 -0.014696 -0.008863 12 H -0.042045 -0.014696 -0.005139 0.001115 13 H 0.567301 -0.008863 0.001115 -0.002167 14 C -0.008863 5.096530 0.372691 0.366580 15 H 0.001115 0.372691 0.574893 -0.042045 16 H -0.002167 0.366580 -0.042045 0.567301 Mulliken atomic charges: 1 1 C -0.342705 2 H 0.147318 3 H 0.145390 4 C -0.342705 5 H 0.145390 6 H 0.147318 7 C -0.015802 8 H 0.115796 9 C -0.015802 10 H 0.115796 11 C -0.342705 12 H 0.147318 13 H 0.145390 14 C -0.342705 15 H 0.147318 16 H 0.145390 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.049997 2 H 0.000000 3 H 0.000000 4 C -0.049997 5 H 0.000000 6 H 0.000000 7 C 0.099995 8 H 0.000000 9 C 0.099995 10 H 0.000000 11 C -0.049997 12 H 0.000000 13 H 0.000000 14 C -0.049997 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 585.5447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0568 Tot= 0.0568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5359 YY= -42.6480 ZZ= -35.4737 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3500 YY= -4.7621 ZZ= 2.4122 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1653 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5946 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1644 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.9823 YYYY= -413.3502 ZZZZ= -93.7876 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.8620 XXZZ= -68.7254 YYZZ= -75.5322 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288311999912D+02 E-N=-1.000081868115D+03 KE= 2.325249862843D+02 Symmetry A1 KE= 7.476270165086D+01 Symmetry A2 KE= 3.991018325765D+01 Symmetry B1 KE= 4.140490661663D+01 Symmetry B2 KE= 7.644719475914D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001556600 0.002822502 -0.001076097 2 1 0.000522066 -0.000425971 0.009006100 3 1 0.008938831 -0.000979833 -0.003148323 4 6 0.002638293 -0.001915527 -0.000957952 5 1 0.007662785 0.004609500 -0.003287696 6 1 0.000188214 0.001036364 0.008969636 7 6 -0.002278843 0.009272242 0.002036998 8 1 0.000514812 0.000935177 -0.010221360 9 6 0.001946376 -0.009235049 0.002498488 10 1 0.000979990 -0.001102397 -0.010170552 11 6 -0.001386427 -0.002841539 -0.001245385 12 1 -0.001829192 0.000572197 0.008825559 13 1 -0.008383045 0.000917658 -0.004433640 14 6 -0.002468120 0.001896490 -0.001363530 15 1 -0.001495340 -0.000890138 0.008862023 16 1 -0.007106999 -0.004671674 -0.004294267 ------------------------------------------------------------------- Cartesian Forces: Max 0.010221360 RMS 0.004867857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012844496 RMS 0.004344746 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00676 0.01524 0.02413 0.02455 0.03765 Eigenvalues --- 0.04413 0.04588 0.05553 0.05666 0.06234 Eigenvalues --- 0.06399 0.06678 0.06694 0.06903 0.07407 Eigenvalues --- 0.07983 0.08084 0.08282 0.08318 0.08324 Eigenvalues --- 0.08817 0.10019 0.11742 0.14986 0.15005 Eigenvalues --- 0.15962 0.19309 0.22147 0.36436 0.36436 Eigenvalues --- 0.36698 0.36698 0.36698 0.36698 0.36737 Eigenvalues --- 0.36737 0.36737 0.36737 0.43675 0.46382 Eigenvalues --- 0.48322 0.488321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.35438295D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03045574 RMS(Int)= 0.00012442 Iteration 2 RMS(Cart)= 0.00010055 RMS(Int)= 0.00004981 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00901 0.00000 0.02419 0.02419 2.05423 R2 2.02944 0.00944 0.00000 0.02532 0.02532 2.05476 R3 4.04382 0.00646 0.00000 0.08931 0.08931 4.13314 R4 2.61063 0.01284 0.00000 0.02602 0.02602 2.63665 R5 2.02944 0.00944 0.00000 0.02532 0.02532 2.05476 R6 2.03004 0.00901 0.00000 0.02419 0.02419 2.05423 R7 2.61063 0.01284 0.00000 0.02602 0.02602 2.63665 R8 2.03405 0.01026 0.00000 0.02774 0.02774 2.06179 R9 2.61063 0.01284 0.00000 0.02602 0.02602 2.63665 R10 2.03405 0.01026 0.00000 0.02774 0.02774 2.06179 R11 2.61063 0.01284 0.00000 0.02602 0.02602 2.63665 R12 2.03004 0.00901 0.00000 0.02419 0.02419 2.05423 R13 2.02944 0.00944 0.00000 0.02532 0.02532 2.05476 R14 4.04382 0.00646 0.00000 0.08931 0.08931 4.13314 R15 2.03004 0.00901 0.00000 0.02419 0.02419 2.05423 R16 2.02944 0.00944 0.00000 0.02532 0.02532 2.05476 A1 2.00161 -0.00033 0.00000 -0.00696 -0.00700 1.99461 A2 1.59510 -0.00047 0.00000 -0.00201 -0.00197 1.59313 A3 2.07438 -0.00010 0.00000 -0.00375 -0.00377 2.07061 A4 1.76402 0.00090 0.00000 0.00976 0.00975 1.77378 A5 2.08815 -0.00013 0.00000 0.00045 0.00032 2.08847 A6 1.80445 0.00058 0.00000 0.01111 0.01102 1.81546 A7 1.76402 0.00090 0.00000 0.00976 0.00975 1.77378 A8 1.59510 -0.00047 0.00000 -0.00201 -0.00197 1.59313 A9 1.80445 0.00058 0.00000 0.01111 0.01102 1.81546 A10 2.00161 -0.00033 0.00000 -0.00696 -0.00700 1.99461 A11 2.08815 -0.00013 0.00000 0.00045 0.00032 2.08847 A12 2.07438 -0.00010 0.00000 -0.00375 -0.00377 2.07061 A13 2.04991 -0.00034 0.00000 -0.00528 -0.00535 2.04456 A14 2.12371 0.00036 0.00000 0.00283 0.00272 2.12643 A15 2.04991 -0.00034 0.00000 -0.00528 -0.00535 2.04456 A16 2.04991 -0.00034 0.00000 -0.00528 -0.00535 2.04456 A17 2.12371 0.00036 0.00000 0.00283 0.00272 2.12643 A18 2.04991 -0.00034 0.00000 -0.00528 -0.00535 2.04456 A19 2.07438 -0.00010 0.00000 -0.00375 -0.00377 2.07061 A20 2.08815 -0.00013 0.00000 0.00045 0.00032 2.08847 A21 1.80445 0.00058 0.00000 0.01111 0.01102 1.81546 A22 2.00161 -0.00033 0.00000 -0.00696 -0.00700 1.99461 A23 1.59510 -0.00047 0.00000 -0.00201 -0.00197 1.59313 A24 1.76402 0.00090 0.00000 0.00976 0.00975 1.77378 A25 1.80445 0.00058 0.00000 0.01111 0.01102 1.81546 A26 2.07438 -0.00010 0.00000 -0.00375 -0.00377 2.07061 A27 2.08815 -0.00013 0.00000 0.00045 0.00032 2.08847 A28 1.59510 -0.00047 0.00000 -0.00201 -0.00197 1.59313 A29 1.76402 0.00090 0.00000 0.00976 0.00975 1.77378 A30 2.00161 -0.00033 0.00000 -0.00696 -0.00700 1.99461 D1 2.01575 -0.00033 0.00000 -0.00643 -0.00647 2.00928 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09668 0.00014 0.00000 0.00264 0.00267 -2.09402 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01575 0.00033 0.00000 0.00643 0.00647 -2.00928 D6 2.17075 0.00047 0.00000 0.00907 0.00914 2.17989 D7 -2.17075 -0.00047 0.00000 -0.00907 -0.00914 -2.17989 D8 2.09668 -0.00014 0.00000 -0.00264 -0.00267 2.09402 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.91417 0.00015 0.00000 0.00341 0.00338 -2.91079 D11 0.60101 0.00117 0.00000 0.02783 0.02781 0.62882 D12 -0.30392 -0.00108 0.00000 -0.01978 -0.01976 -0.32368 D13 -3.07192 -0.00005 0.00000 0.00464 0.00467 -3.06725 D14 1.63788 0.00039 0.00000 0.00041 0.00043 1.63831 D15 -1.13012 0.00141 0.00000 0.02483 0.02486 -1.10527 D16 -1.63788 -0.00039 0.00000 -0.00041 -0.00043 -1.63831 D17 1.13012 -0.00141 0.00000 -0.02483 -0.02486 1.10527 D18 0.30392 0.00108 0.00000 0.01978 0.01976 0.32368 D19 3.07192 0.00005 0.00000 -0.00464 -0.00467 3.06725 D20 2.91417 -0.00015 0.00000 -0.00341 -0.00338 2.91079 D21 -0.60101 -0.00117 0.00000 -0.02783 -0.02781 -0.62882 D22 0.60101 0.00117 0.00000 0.02783 0.02781 0.62882 D23 -3.07192 -0.00005 0.00000 0.00464 0.00467 -3.06725 D24 -1.13012 0.00141 0.00000 0.02483 0.02486 -1.10527 D25 -2.91417 0.00015 0.00000 0.00341 0.00338 -2.91079 D26 -0.30392 -0.00108 0.00000 -0.01978 -0.01976 -0.32368 D27 1.63788 0.00039 0.00000 0.00041 0.00043 1.63831 D28 1.13012 -0.00141 0.00000 -0.02483 -0.02486 1.10527 D29 -0.60101 -0.00117 0.00000 -0.02783 -0.02781 -0.62882 D30 3.07192 0.00005 0.00000 -0.00464 -0.00467 3.06725 D31 -1.63788 -0.00039 0.00000 -0.00041 -0.00043 -1.63831 D32 2.91417 -0.00015 0.00000 -0.00341 -0.00338 2.91079 D33 0.30392 0.00108 0.00000 0.01978 0.01976 0.32368 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09668 -0.00014 0.00000 -0.00264 -0.00267 2.09402 D36 -2.17075 -0.00047 0.00000 -0.00907 -0.00914 -2.17989 D37 -2.09668 0.00014 0.00000 0.00264 0.00267 -2.09402 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01575 -0.00033 0.00000 -0.00643 -0.00647 2.00928 D40 2.17075 0.00047 0.00000 0.00907 0.00914 2.17989 D41 -2.01575 0.00033 0.00000 0.00643 0.00647 -2.00928 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012844 0.000450 NO RMS Force 0.004345 0.000300 NO Maximum Displacement 0.089873 0.001800 NO RMS Displacement 0.030461 0.001200 NO Predicted change in Energy=-2.769528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017961 -0.020149 -0.000122 2 1 0 0.022157 -0.016996 1.086914 3 1 0 1.007320 -0.030425 -0.451073 4 6 0 -0.468699 2.111520 -0.053277 5 1 0 0.423114 2.528513 -0.514881 6 1 0 -0.475308 2.161999 1.032580 7 6 0 -1.686349 2.163370 -0.732523 8 1 0 -1.648701 2.334030 -1.809488 9 6 0 -1.049282 -0.627106 -0.662941 10 1 0 -0.929696 -0.815355 -1.730957 11 6 0 -2.839559 1.566030 -0.222596 12 1 0 -3.002219 1.580604 0.852116 13 1 0 -3.752575 1.567766 -0.813096 14 6 0 -2.352899 -0.565639 -0.169442 15 1 0 -2.504754 -0.598390 0.906450 16 1 0 -3.168369 -0.991172 -0.749288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087049 0.000000 3 H 1.087333 1.826508 0.000000 4 C 2.187162 2.464053 2.631502 0.000000 5 H 2.631502 3.034161 2.625553 1.087333 0.000000 6 H 2.464053 2.235719 3.034161 1.087049 1.826508 7 C 2.865107 3.314112 3.485370 1.395254 2.151866 8 H 3.404956 4.087571 3.806623 2.127485 2.450764 9 C 1.395254 2.140609 2.151866 2.865107 3.485370 10 H 2.127485 3.079577 2.450764 3.404956 3.806623 11 C 3.275802 3.522812 4.171252 2.438689 3.414211 12 H 3.522812 3.428455 4.513326 2.742321 3.807901 13 H 4.171252 4.513326 5.034072 3.414211 4.295154 14 C 2.438689 2.742321 3.414211 3.275802 4.171252 15 H 2.742321 2.599204 3.807901 3.522812 4.513326 16 H 3.414211 3.807901 4.295154 4.171252 5.034072 6 7 8 9 10 6 H 0.000000 7 C 2.140609 0.000000 8 H 3.079577 1.091053 0.000000 9 C 3.314112 2.863119 3.231439 0.000000 10 H 4.087571 3.231439 3.231371 1.091053 0.000000 11 C 2.742321 1.395254 2.127485 2.865107 3.404956 12 H 2.599204 2.140609 3.079577 3.314112 4.087571 13 H 3.807901 2.151866 2.450764 3.485370 3.806623 14 C 3.522812 2.865107 3.404956 1.395254 2.127485 15 H 3.428455 3.314112 4.087571 2.140609 3.079577 16 H 4.513326 3.485370 3.806623 2.151866 2.450764 11 12 13 14 15 11 C 0.000000 12 H 1.087049 0.000000 13 H 1.087333 1.826508 0.000000 14 C 2.187162 2.464053 2.631502 0.000000 15 H 2.464053 2.235719 3.034161 1.087049 0.000000 16 H 2.631502 3.034161 2.625553 1.087333 1.826508 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219345 1.093581 0.176862 2 1 0 -1.299602 1.117860 1.260672 3 1 0 -2.147577 1.312777 -0.345278 4 6 0 -1.219345 -1.093581 0.176862 5 1 0 -2.147577 -1.312777 -0.345278 6 1 0 -1.299602 -1.117860 1.260672 7 6 0 0.000000 -1.431560 -0.411104 8 1 0 0.000000 -1.615685 -1.486508 9 6 0 0.000000 1.431560 -0.411104 10 1 0 0.000000 1.615685 -1.486508 11 6 0 1.219345 -1.093581 0.176862 12 1 0 1.299602 -1.117860 1.260672 13 1 0 2.147577 -1.312777 -0.345278 14 6 0 1.219345 1.093581 0.176862 15 1 0 1.299602 1.117860 1.260672 16 1 0 2.147577 1.312777 -0.345278 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4463592 3.5911504 2.2908934 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3992113344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 20583112. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543010239 A.U. after 11 cycles Convg = 0.4420D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138486 -0.001045887 -0.000299181 2 1 -0.000029119 0.000630480 0.000065839 3 1 -0.000092024 -0.000437385 0.000122468 4 6 -0.000575164 0.000866851 -0.000346876 5 1 -0.000273941 0.000359447 0.000102598 6 1 0.000246507 -0.000576816 0.000095943 7 6 0.000410268 -0.001889135 0.000341467 8 1 0.000030218 -0.000101794 -0.000095180 9 6 -0.000453414 0.001893961 0.000247134 10 1 -0.000015895 0.000100192 -0.000100216 11 6 0.000181881 0.001041033 -0.000292811 12 1 0.000018454 -0.000629287 0.000079657 13 1 0.000073706 0.000439434 0.000127426 14 6 0.000618560 -0.000871706 -0.000245115 15 1 -0.000257172 0.000578009 0.000049552 16 1 0.000255623 -0.000357398 0.000147296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001893961 RMS 0.000559544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000736652 RMS 0.000294709 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.15D-01 RLast= 1.85D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00665 0.01508 0.02419 0.02470 0.03891 Eigenvalues --- 0.04416 0.04517 0.05493 0.05591 0.06255 Eigenvalues --- 0.06425 0.06695 0.06943 0.06959 0.07369 Eigenvalues --- 0.07969 0.08079 0.08331 0.08351 0.08369 Eigenvalues --- 0.08867 0.10116 0.11723 0.14876 0.14901 Eigenvalues --- 0.16104 0.19387 0.22135 0.36007 0.36436 Eigenvalues --- 0.36559 0.36698 0.36698 0.36698 0.36737 Eigenvalues --- 0.36737 0.36737 0.36775 0.43904 0.46531 Eigenvalues --- 0.48288 0.496191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.72606574D-05. Quartic linear search produced a step of -0.03439. Iteration 1 RMS(Cart)= 0.00346533 RMS(Int)= 0.00001041 Iteration 2 RMS(Cart)= 0.00001371 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05423 0.00007 -0.00083 0.00134 0.00051 2.05474 R2 2.05476 -0.00013 -0.00087 0.00088 0.00001 2.05477 R3 4.13314 -0.00025 -0.00307 0.00055 -0.00252 4.13062 R4 2.63665 -0.00068 -0.00089 -0.00009 -0.00099 2.63566 R5 2.05476 -0.00013 -0.00087 0.00088 0.00001 2.05477 R6 2.05423 0.00007 -0.00083 0.00134 0.00051 2.05474 R7 2.63665 -0.00068 -0.00089 -0.00009 -0.00099 2.63566 R8 2.06179 0.00008 -0.00095 0.00155 0.00059 2.06238 R9 2.63665 -0.00068 -0.00089 -0.00009 -0.00099 2.63566 R10 2.06179 0.00008 -0.00095 0.00155 0.00059 2.06238 R11 2.63665 -0.00068 -0.00089 -0.00009 -0.00099 2.63566 R12 2.05423 0.00007 -0.00083 0.00134 0.00051 2.05474 R13 2.05476 -0.00013 -0.00087 0.00088 0.00001 2.05477 R14 4.13314 -0.00025 -0.00307 0.00055 -0.00252 4.13062 R15 2.05423 0.00007 -0.00083 0.00134 0.00051 2.05474 R16 2.05476 -0.00013 -0.00087 0.00088 0.00001 2.05477 A1 1.99461 -0.00002 0.00024 -0.00028 -0.00003 1.99458 A2 1.59313 -0.00035 0.00007 -0.00437 -0.00430 1.58883 A3 2.07061 0.00028 0.00013 0.00216 0.00228 2.07289 A4 1.77378 0.00042 -0.00034 0.00443 0.00409 1.77787 A5 2.08847 -0.00015 -0.00001 -0.00032 -0.00033 2.08814 A6 1.81546 -0.00024 -0.00038 -0.00298 -0.00336 1.81211 A7 1.77378 0.00042 -0.00034 0.00443 0.00409 1.77787 A8 1.59313 -0.00035 0.00007 -0.00437 -0.00430 1.58883 A9 1.81546 -0.00024 -0.00038 -0.00298 -0.00336 1.81211 A10 1.99461 -0.00002 0.00024 -0.00028 -0.00003 1.99458 A11 2.08847 -0.00015 -0.00001 -0.00032 -0.00033 2.08814 A12 2.07061 0.00028 0.00013 0.00216 0.00228 2.07289 A13 2.04456 -0.00030 0.00018 -0.00026 -0.00009 2.04448 A14 2.12643 0.00074 -0.00009 0.00275 0.00265 2.12908 A15 2.04456 -0.00030 0.00018 -0.00026 -0.00009 2.04448 A16 2.04456 -0.00030 0.00018 -0.00026 -0.00009 2.04448 A17 2.12643 0.00074 -0.00009 0.00275 0.00265 2.12908 A18 2.04456 -0.00030 0.00018 -0.00026 -0.00009 2.04448 A19 2.07061 0.00028 0.00013 0.00216 0.00228 2.07289 A20 2.08847 -0.00015 -0.00001 -0.00032 -0.00033 2.08814 A21 1.81546 -0.00024 -0.00038 -0.00298 -0.00336 1.81211 A22 1.99461 -0.00002 0.00024 -0.00028 -0.00003 1.99458 A23 1.59313 -0.00035 0.00007 -0.00437 -0.00430 1.58883 A24 1.77378 0.00042 -0.00034 0.00443 0.00409 1.77787 A25 1.81546 -0.00024 -0.00038 -0.00298 -0.00336 1.81211 A26 2.07061 0.00028 0.00013 0.00216 0.00228 2.07289 A27 2.08847 -0.00015 -0.00001 -0.00032 -0.00033 2.08814 A28 1.59313 -0.00035 0.00007 -0.00437 -0.00430 1.58883 A29 1.77378 0.00042 -0.00034 0.00443 0.00409 1.77787 A30 1.99461 -0.00002 0.00024 -0.00028 -0.00003 1.99458 D1 2.00928 -0.00006 0.00022 -0.00079 -0.00057 2.00870 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09402 -0.00014 -0.00009 -0.00044 -0.00054 -2.09456 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.00928 0.00006 -0.00022 0.00079 0.00057 -2.00870 D6 2.17989 -0.00008 -0.00031 0.00035 0.00003 2.17992 D7 -2.17989 0.00008 0.00031 -0.00035 -0.00003 -2.17992 D8 2.09402 0.00014 0.00009 0.00044 0.00054 2.09456 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.91079 -0.00024 -0.00012 -0.00482 -0.00494 -2.91573 D11 0.62882 -0.00054 -0.00096 -0.01099 -0.01194 0.61687 D12 -0.32368 -0.00005 0.00068 -0.00184 -0.00116 -0.32484 D13 -3.06725 -0.00036 -0.00016 -0.00801 -0.00817 -3.07542 D14 1.63831 0.00023 -0.00001 0.00141 0.00140 1.63971 D15 -1.10527 -0.00008 -0.00085 -0.00475 -0.00561 -1.11087 D16 -1.63831 -0.00023 0.00001 -0.00141 -0.00140 -1.63971 D17 1.10527 0.00008 0.00085 0.00475 0.00561 1.11087 D18 0.32368 0.00005 -0.00068 0.00184 0.00116 0.32484 D19 3.06725 0.00036 0.00016 0.00801 0.00817 3.07542 D20 2.91079 0.00024 0.00012 0.00482 0.00494 2.91573 D21 -0.62882 0.00054 0.00096 0.01099 0.01194 -0.61687 D22 0.62882 -0.00054 -0.00096 -0.01099 -0.01194 0.61687 D23 -3.06725 -0.00036 -0.00016 -0.00801 -0.00817 -3.07542 D24 -1.10527 -0.00008 -0.00085 -0.00475 -0.00561 -1.11087 D25 -2.91079 -0.00024 -0.00012 -0.00482 -0.00494 -2.91573 D26 -0.32368 -0.00005 0.00068 -0.00184 -0.00116 -0.32484 D27 1.63831 0.00023 -0.00001 0.00141 0.00140 1.63971 D28 1.10527 0.00008 0.00085 0.00475 0.00561 1.11087 D29 -0.62882 0.00054 0.00096 0.01099 0.01194 -0.61687 D30 3.06725 0.00036 0.00016 0.00801 0.00817 3.07542 D31 -1.63831 -0.00023 0.00001 -0.00141 -0.00140 -1.63971 D32 2.91079 0.00024 0.00012 0.00482 0.00494 2.91573 D33 0.32368 0.00005 -0.00068 0.00184 0.00116 0.32484 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09402 0.00014 0.00009 0.00044 0.00054 2.09456 D36 -2.17989 0.00008 0.00031 -0.00035 -0.00003 -2.17992 D37 -2.09402 -0.00014 -0.00009 -0.00044 -0.00054 -2.09456 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.00928 -0.00006 0.00022 -0.00079 -0.00057 2.00870 D40 2.17989 -0.00008 -0.00031 0.00035 0.00003 2.17992 D41 -2.00928 0.00006 -0.00022 0.00079 0.00057 -2.00870 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000737 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.010239 0.001800 NO RMS Displacement 0.003469 0.001200 NO Predicted change in Energy=-3.625310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018248 -0.019401 -0.000184 2 1 0 0.021769 -0.011606 1.087103 3 1 0 1.007880 -0.034065 -0.450422 4 6 0 -0.468116 2.110969 -0.053306 5 1 0 0.422033 2.532062 -0.514410 6 1 0 -0.473322 2.156990 1.033028 7 6 0 -1.685119 2.158165 -0.732976 8 1 0 -1.647397 2.328611 -1.810291 9 6 0 -1.050427 -0.621911 -0.663654 10 1 0 -0.930862 -0.809952 -1.732029 11 6 0 -2.839835 1.565281 -0.222687 12 1 0 -3.001869 1.575219 0.852447 13 1 0 -3.753220 1.571416 -0.812594 14 6 0 -2.353471 -0.565089 -0.169565 15 1 0 -2.506778 -0.593377 0.906522 16 1 0 -3.167373 -0.994712 -0.748606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087321 0.000000 3 H 1.087337 1.826720 0.000000 4 C 2.185829 2.458830 2.633901 0.000000 5 H 2.633901 3.032376 2.632930 1.087337 0.000000 6 H 2.458830 2.225050 3.032376 1.087321 1.826720 7 C 2.860112 3.306670 3.483957 1.394731 2.151199 8 H 3.400592 4.081375 3.805519 2.127221 2.450151 9 C 1.394731 2.141780 2.151199 2.860112 3.483957 10 H 2.127221 3.080969 2.450151 3.400592 3.805519 11 C 3.275570 3.520071 4.173090 2.439572 3.414608 12 H 3.520071 3.422785 4.512798 2.743596 3.808799 13 H 4.173090 4.512798 5.037540 3.414608 4.294705 14 C 2.439572 2.743596 3.414608 3.275570 4.173090 15 H 2.743596 2.600887 3.808799 3.520071 4.512798 16 H 3.414608 3.808799 4.294705 4.173090 5.037540 6 7 8 9 10 6 H 0.000000 7 C 2.141780 0.000000 8 H 3.080969 1.091367 0.000000 9 C 3.306670 2.852448 3.221293 0.000000 10 H 4.081375 3.221293 3.220268 1.091367 0.000000 11 C 2.743596 1.394731 2.127221 2.860112 3.400592 12 H 2.600887 2.141780 3.080969 3.306670 4.081375 13 H 3.808799 2.151199 2.450151 3.483957 3.805519 14 C 3.520071 2.860112 3.400592 1.394731 2.127221 15 H 3.422785 3.306670 4.081375 2.141780 3.080969 16 H 4.512798 3.483957 3.805519 2.151199 2.450151 11 12 13 14 15 11 C 0.000000 12 H 1.087321 0.000000 13 H 1.087337 1.826720 0.000000 14 C 2.185829 2.458830 2.633901 0.000000 15 H 2.458830 2.225050 3.032376 1.087321 0.000000 16 H 2.633901 3.032376 2.632930 1.087337 1.826720 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219786 1.092915 0.176946 2 1 0 -1.300443 1.112525 1.261093 3 1 0 -2.147353 1.316465 -0.344540 4 6 0 -1.219786 -1.092915 0.176946 5 1 0 -2.147353 -1.316465 -0.344540 6 1 0 -1.300443 -1.112525 1.261093 7 6 0 0.000000 -1.426224 -0.411528 8 1 0 0.000000 -1.610134 -1.487288 9 6 0 0.000000 1.426224 -0.411528 10 1 0 0.000000 1.610134 -1.487288 11 6 0 1.219786 -1.092915 0.176946 12 1 0 1.300443 -1.112525 1.261093 13 1 0 2.147353 -1.316465 -0.344540 14 6 0 1.219786 1.092915 0.176946 15 1 0 1.300443 1.112525 1.261093 16 1 0 2.147353 1.316465 -0.344540 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4434934 3.6030343 2.2953069 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5209034249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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= 20583112. SCF Done: E(RB+HF-LYP) = -234.543055985 A.U. after 7 cycles Convg = 0.8977D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087903 -0.000837419 -0.000133778 2 1 -0.000041518 0.000192531 -0.000199721 3 1 -0.000125558 -0.000224645 0.000077208 4 6 -0.000440961 0.000709046 -0.000172340 5 1 -0.000211394 0.000151336 0.000067832 6 1 0.000048258 -0.000200708 -0.000189915 7 6 0.000076152 -0.000441233 0.000355200 8 1 0.000006500 -0.000073116 0.000144539 9 6 -0.000126604 0.000446877 0.000333054 10 1 -0.000027419 0.000075456 0.000140835 11 6 0.000107471 0.000835230 -0.000133173 12 1 0.000069966 -0.000195713 -0.000188365 13 1 0.000113226 0.000226025 0.000091016 14 6 0.000460530 -0.000711235 -0.000094611 15 1 -0.000019810 0.000197525 -0.000198170 16 1 0.000199063 -0.000149956 0.000100391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837419 RMS 0.000296400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000568986 RMS 0.000179556 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.26D+00 RLast= 3.63D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00667 0.01512 0.02260 0.02465 0.02791 Eigenvalues --- 0.04390 0.04525 0.05488 0.05574 0.06261 Eigenvalues --- 0.06443 0.06698 0.06934 0.07320 0.07946 Eigenvalues --- 0.07949 0.08075 0.08333 0.08363 0.08878 Eigenvalues --- 0.09103 0.10096 0.10476 0.14916 0.14938 Eigenvalues --- 0.16055 0.19382 0.21837 0.36436 0.36463 Eigenvalues --- 0.36698 0.36698 0.36698 0.36700 0.36737 Eigenvalues --- 0.36737 0.36737 0.37335 0.43880 0.46516 Eigenvalues --- 0.48018 0.483031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.55052402D-05. Quartic linear search produced a step of 0.33670. Iteration 1 RMS(Cart)= 0.00325424 RMS(Int)= 0.00000784 Iteration 2 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05474 -0.00020 0.00017 -0.00057 -0.00039 2.05435 R2 2.05477 -0.00014 0.00000 -0.00036 -0.00036 2.05441 R3 4.13062 0.00052 -0.00085 0.01090 0.01005 4.14067 R4 2.63566 -0.00057 -0.00033 -0.00140 -0.00174 2.63392 R5 2.05477 -0.00014 0.00000 -0.00036 -0.00036 2.05441 R6 2.05474 -0.00020 0.00017 -0.00057 -0.00039 2.05435 R7 2.63566 -0.00057 -0.00033 -0.00140 -0.00174 2.63392 R8 2.06238 -0.00015 0.00020 -0.00038 -0.00018 2.06220 R9 2.63566 -0.00057 -0.00033 -0.00140 -0.00174 2.63392 R10 2.06238 -0.00015 0.00020 -0.00038 -0.00018 2.06220 R11 2.63566 -0.00057 -0.00033 -0.00140 -0.00174 2.63392 R12 2.05474 -0.00020 0.00017 -0.00057 -0.00039 2.05435 R13 2.05477 -0.00014 0.00000 -0.00036 -0.00036 2.05441 R14 4.13062 0.00052 -0.00085 0.01090 0.01005 4.14067 R15 2.05474 -0.00020 0.00017 -0.00057 -0.00039 2.05435 R16 2.05477 -0.00014 0.00000 -0.00036 -0.00036 2.05441 A1 1.99458 0.00002 -0.00001 0.00004 0.00003 1.99461 A2 1.58883 -0.00017 -0.00145 -0.00250 -0.00395 1.58488 A3 2.07289 0.00007 0.00077 0.00038 0.00114 2.07403 A4 1.77787 0.00021 0.00138 0.00301 0.00439 1.78226 A5 2.08814 -0.00009 -0.00011 -0.00048 -0.00059 2.08755 A6 1.81211 -0.00002 -0.00113 -0.00045 -0.00158 1.81053 A7 1.77787 0.00021 0.00138 0.00301 0.00439 1.78226 A8 1.58883 -0.00017 -0.00145 -0.00250 -0.00395 1.58488 A9 1.81211 -0.00002 -0.00113 -0.00045 -0.00158 1.81053 A10 1.99458 0.00002 -0.00001 0.00004 0.00003 1.99461 A11 2.08814 -0.00009 -0.00011 -0.00048 -0.00059 2.08755 A12 2.07289 0.00007 0.00077 0.00038 0.00114 2.07403 A13 2.04448 -0.00009 -0.00003 -0.00029 -0.00033 2.04415 A14 2.12908 0.00020 0.00089 0.00115 0.00204 2.13113 A15 2.04448 -0.00009 -0.00003 -0.00029 -0.00033 2.04415 A16 2.04448 -0.00009 -0.00003 -0.00029 -0.00033 2.04415 A17 2.12908 0.00020 0.00089 0.00115 0.00204 2.13113 A18 2.04448 -0.00009 -0.00003 -0.00029 -0.00033 2.04415 A19 2.07289 0.00007 0.00077 0.00038 0.00114 2.07403 A20 2.08814 -0.00009 -0.00011 -0.00048 -0.00059 2.08755 A21 1.81211 -0.00002 -0.00113 -0.00045 -0.00158 1.81053 A22 1.99458 0.00002 -0.00001 0.00004 0.00003 1.99461 A23 1.58883 -0.00017 -0.00145 -0.00250 -0.00395 1.58488 A24 1.77787 0.00021 0.00138 0.00301 0.00439 1.78226 A25 1.81211 -0.00002 -0.00113 -0.00045 -0.00158 1.81053 A26 2.07289 0.00007 0.00077 0.00038 0.00114 2.07403 A27 2.08814 -0.00009 -0.00011 -0.00048 -0.00059 2.08755 A28 1.58883 -0.00017 -0.00145 -0.00250 -0.00395 1.58488 A29 1.77787 0.00021 0.00138 0.00301 0.00439 1.78226 A30 1.99458 0.00002 -0.00001 0.00004 0.00003 1.99461 D1 2.00870 0.00000 -0.00019 -0.00021 -0.00041 2.00830 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09456 -0.00002 -0.00018 0.00041 0.00022 -2.09434 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.00870 0.00000 0.00019 0.00021 0.00041 -2.00830 D6 2.17992 -0.00002 0.00001 0.00062 0.00062 2.18055 D7 -2.17992 0.00002 -0.00001 -0.00062 -0.00062 -2.18055 D8 2.09456 0.00002 0.00018 -0.00041 -0.00022 2.09434 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.91573 -0.00007 -0.00166 -0.00185 -0.00351 -2.91924 D11 0.61687 -0.00012 -0.00402 -0.00340 -0.00743 0.60945 D12 -0.32484 -0.00008 -0.00039 -0.00195 -0.00234 -0.32718 D13 -3.07542 -0.00013 -0.00275 -0.00351 -0.00626 -3.08168 D14 1.63971 0.00012 0.00047 0.00126 0.00174 1.64145 D15 -1.11087 0.00007 -0.00189 -0.00029 -0.00218 -1.11305 D16 -1.63971 -0.00012 -0.00047 -0.00126 -0.00174 -1.64145 D17 1.11087 -0.00007 0.00189 0.00029 0.00218 1.11305 D18 0.32484 0.00008 0.00039 0.00195 0.00234 0.32718 D19 3.07542 0.00013 0.00275 0.00351 0.00626 3.08168 D20 2.91573 0.00007 0.00166 0.00185 0.00351 2.91924 D21 -0.61687 0.00012 0.00402 0.00340 0.00743 -0.60945 D22 0.61687 -0.00012 -0.00402 -0.00340 -0.00743 0.60945 D23 -3.07542 -0.00013 -0.00275 -0.00351 -0.00626 -3.08168 D24 -1.11087 0.00007 -0.00189 -0.00029 -0.00218 -1.11305 D25 -2.91573 -0.00007 -0.00166 -0.00185 -0.00351 -2.91924 D26 -0.32484 -0.00008 -0.00039 -0.00195 -0.00234 -0.32718 D27 1.63971 0.00012 0.00047 0.00126 0.00174 1.64145 D28 1.11087 -0.00007 0.00189 0.00029 0.00218 1.11305 D29 -0.61687 0.00012 0.00402 0.00340 0.00743 -0.60945 D30 3.07542 0.00013 0.00275 0.00351 0.00626 3.08168 D31 -1.63971 -0.00012 -0.00047 -0.00126 -0.00174 -1.64145 D32 2.91573 0.00007 0.00166 0.00185 0.00351 2.91924 D33 0.32484 0.00008 0.00039 0.00195 0.00234 0.32718 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09456 0.00002 0.00018 -0.00041 -0.00022 2.09434 D36 -2.17992 0.00002 -0.00001 -0.00062 -0.00062 -2.18055 D37 -2.09456 -0.00002 -0.00018 0.00041 0.00022 -2.09434 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.00870 0.00000 -0.00019 -0.00021 -0.00041 2.00830 D40 2.17992 -0.00002 0.00001 0.00062 0.00062 2.18055 D41 -2.00870 0.00000 0.00019 0.00021 0.00041 -2.00830 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.013857 0.001800 NO RMS Displacement 0.003256 0.001200 NO Predicted change in Energy=-1.586006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018753 -0.022021 -0.000474 2 1 0 0.021479 -0.010006 1.086569 3 1 0 1.008489 -0.041390 -0.449852 4 6 0 -0.468794 2.113532 -0.053725 5 1 0 0.419398 2.538945 -0.514194 6 1 0 -0.472884 2.155398 1.032573 7 6 0 -1.685206 2.158465 -0.732721 8 1 0 -1.647683 2.329710 -1.809819 9 6 0 -1.050378 -0.622206 -0.663383 10 1 0 -0.930649 -0.811042 -1.731502 11 6 0 -2.840289 1.567896 -0.223090 12 1 0 -3.001506 1.573610 0.851987 13 1 0 -3.753897 1.578748 -0.812238 14 6 0 -2.352742 -0.567657 -0.169839 15 1 0 -2.507143 -0.591794 0.905983 16 1 0 -3.164806 -1.001586 -0.747896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087113 0.000000 3 H 1.087149 1.826408 0.000000 4 C 2.191147 2.459685 2.642531 0.000000 5 H 2.642531 3.036104 2.647507 1.087149 0.000000 6 H 2.459685 2.221775 3.036104 1.087113 1.826408 7 C 2.862549 3.305277 3.489323 1.393812 2.149855 8 H 3.403143 4.080372 3.811414 2.126118 2.448519 9 C 1.393812 2.141495 2.149855 2.862549 3.489323 10 H 2.126118 3.080541 2.448519 3.403143 3.811414 11 C 3.278951 3.520610 4.177836 2.439342 3.413684 12 H 3.520610 3.420716 4.514761 2.743439 3.808005 13 H 4.177836 4.514761 5.043460 3.413684 4.292691 14 C 2.439342 2.743439 3.413684 3.278951 4.177836 15 H 2.743439 2.600965 3.808005 3.520610 4.514761 16 H 3.413684 3.808005 4.292691 4.177836 5.043460 6 7 8 9 10 6 H 0.000000 7 C 2.141495 0.000000 8 H 3.080541 1.091271 0.000000 9 C 3.305277 2.853060 3.222561 0.000000 10 H 4.080372 3.222561 3.222514 1.091271 0.000000 11 C 2.743439 1.393812 2.126118 2.862549 3.403143 12 H 2.600965 2.141495 3.080541 3.305277 4.080372 13 H 3.808005 2.149855 2.448519 3.489323 3.811414 14 C 3.520610 2.862549 3.403143 1.393812 2.126118 15 H 3.420716 3.305277 4.080372 2.141495 3.080541 16 H 4.514761 3.489323 3.811414 2.149855 2.448519 11 12 13 14 15 11 C 0.000000 12 H 1.087113 0.000000 13 H 1.087149 1.826408 0.000000 14 C 2.191147 2.459685 2.642531 0.000000 15 H 2.459685 2.221775 3.036104 1.087113 0.000000 16 H 2.642531 3.036104 2.647507 1.087149 1.826408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219671 1.095574 0.176692 2 1 0 -1.300482 1.110887 1.260689 3 1 0 -2.146346 1.323754 -0.343982 4 6 0 -1.219671 -1.095574 0.176692 5 1 0 -2.146346 -1.323754 -0.343982 6 1 0 -1.300482 -1.110887 1.260689 7 6 0 0.000000 -1.426530 -0.411171 8 1 0 0.000000 -1.611257 -1.486693 9 6 0 0.000000 1.426530 -0.411171 10 1 0 0.000000 1.611257 -1.486693 11 6 0 1.219671 -1.095574 0.176692 12 1 0 1.300482 -1.110887 1.260689 13 1 0 2.146346 -1.323754 -0.343982 14 6 0 1.219671 1.095574 0.176692 15 1 0 1.300482 1.110887 1.260689 16 1 0 2.146346 1.323754 -0.343982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454910 3.5940707 2.2917684 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4620999078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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= 20583112. SCF Done: E(RB+HF-LYP) = -234.543076560 A.U. after 8 cycles Convg = 0.2357D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274339 -0.000564738 0.000128579 2 1 -0.000049232 0.000057236 -0.000096334 3 1 -0.000016053 0.000065967 -0.000013162 4 6 0.000000843 0.000633229 0.000098707 5 1 0.000014290 -0.000066943 -0.000009848 6 1 -0.000018490 -0.000077417 -0.000092976 7 6 0.000049618 -0.000190159 -0.000082135 8 1 -0.000020232 0.000061529 0.000085068 9 6 -0.000036884 0.000188734 -0.000091583 10 1 0.000007538 -0.000060109 0.000088101 11 6 -0.000289480 0.000566431 0.000077973 12 1 0.000062684 -0.000058741 -0.000087179 13 1 0.000017722 -0.000066154 -0.000009603 14 6 -0.000015984 -0.000631535 0.000107845 15 1 0.000031942 0.000075912 -0.000090536 16 1 -0.000012621 0.000066757 -0.000012917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633229 RMS 0.000195552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000411324 RMS 0.000073921 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.30D+00 RLast= 2.94D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00666 0.01514 0.01685 0.02462 0.02492 Eigenvalues --- 0.04369 0.04525 0.05476 0.05745 0.06269 Eigenvalues --- 0.06462 0.06703 0.06920 0.07004 0.07535 Eigenvalues --- 0.07928 0.08071 0.08322 0.08364 0.08654 Eigenvalues --- 0.08893 0.10092 0.12284 0.14939 0.14960 Eigenvalues --- 0.16027 0.19380 0.21915 0.36436 0.36494 Eigenvalues --- 0.36698 0.36698 0.36698 0.36737 0.36737 Eigenvalues --- 0.36737 0.36784 0.38610 0.43889 0.46517 Eigenvalues --- 0.48310 0.512571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.17037499D-06. Quartic linear search produced a step of 0.42893. Iteration 1 RMS(Cart)= 0.00218979 RMS(Int)= 0.00000366 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05435 -0.00010 -0.00017 -0.00009 -0.00025 2.05409 R2 2.05441 -0.00001 -0.00015 0.00012 -0.00003 2.05438 R3 4.14067 0.00041 0.00431 0.00614 0.01045 4.15112 R4 2.63392 0.00008 -0.00074 0.00042 -0.00032 2.63360 R5 2.05441 -0.00001 -0.00015 0.00012 -0.00003 2.05438 R6 2.05435 -0.00010 -0.00017 -0.00009 -0.00025 2.05409 R7 2.63392 0.00008 -0.00074 0.00042 -0.00032 2.63360 R8 2.06220 -0.00008 -0.00008 -0.00002 -0.00010 2.06210 R9 2.63392 0.00008 -0.00074 0.00042 -0.00032 2.63360 R10 2.06220 -0.00008 -0.00008 -0.00002 -0.00010 2.06210 R11 2.63392 0.00008 -0.00074 0.00042 -0.00032 2.63360 R12 2.05435 -0.00010 -0.00017 -0.00009 -0.00025 2.05409 R13 2.05441 -0.00001 -0.00015 0.00012 -0.00003 2.05438 R14 4.14067 0.00041 0.00431 0.00614 0.01045 4.15112 R15 2.05435 -0.00010 -0.00017 -0.00009 -0.00025 2.05409 R16 2.05441 -0.00001 -0.00015 0.00012 -0.00003 2.05438 A1 1.99461 0.00002 0.00001 0.00046 0.00047 1.99509 A2 1.58488 -0.00004 -0.00169 -0.00111 -0.00280 1.58208 A3 2.07403 0.00000 0.00049 0.00019 0.00067 2.07470 A4 1.78226 -0.00002 0.00188 -0.00046 0.00143 1.78368 A5 2.08755 0.00003 -0.00025 0.00054 0.00028 2.08783 A6 1.81053 -0.00002 -0.00068 -0.00071 -0.00139 1.80915 A7 1.78226 -0.00002 0.00188 -0.00046 0.00143 1.78368 A8 1.58488 -0.00004 -0.00169 -0.00111 -0.00280 1.58208 A9 1.81053 -0.00002 -0.00068 -0.00071 -0.00139 1.80915 A10 1.99461 0.00002 0.00001 0.00046 0.00047 1.99509 A11 2.08755 0.00003 -0.00025 0.00054 0.00028 2.08783 A12 2.07403 0.00000 0.00049 0.00019 0.00067 2.07470 A13 2.04415 -0.00002 -0.00014 0.00009 -0.00006 2.04409 A14 2.13113 0.00006 0.00088 0.00074 0.00161 2.13274 A15 2.04415 -0.00002 -0.00014 0.00009 -0.00006 2.04409 A16 2.04415 -0.00002 -0.00014 0.00009 -0.00006 2.04409 A17 2.13113 0.00006 0.00088 0.00074 0.00161 2.13274 A18 2.04415 -0.00002 -0.00014 0.00009 -0.00006 2.04409 A19 2.07403 0.00000 0.00049 0.00019 0.00067 2.07470 A20 2.08755 0.00003 -0.00025 0.00054 0.00028 2.08783 A21 1.81053 -0.00002 -0.00068 -0.00071 -0.00139 1.80915 A22 1.99461 0.00002 0.00001 0.00046 0.00047 1.99509 A23 1.58488 -0.00004 -0.00169 -0.00111 -0.00280 1.58208 A24 1.78226 -0.00002 0.00188 -0.00046 0.00143 1.78368 A25 1.81053 -0.00002 -0.00068 -0.00071 -0.00139 1.80915 A26 2.07403 0.00000 0.00049 0.00019 0.00067 2.07470 A27 2.08755 0.00003 -0.00025 0.00054 0.00028 2.08783 A28 1.58488 -0.00004 -0.00169 -0.00111 -0.00280 1.58208 A29 1.78226 -0.00002 0.00188 -0.00046 0.00143 1.78368 A30 1.99461 0.00002 0.00001 0.00046 0.00047 1.99509 D1 2.00830 0.00000 -0.00017 0.00015 -0.00003 2.00827 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09434 0.00002 0.00009 0.00023 0.00032 -2.09402 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.00830 0.00000 0.00017 -0.00015 0.00003 -2.00827 D6 2.18055 0.00002 0.00027 0.00009 0.00036 2.18090 D7 -2.18055 -0.00002 -0.00027 -0.00009 -0.00036 -2.18090 D8 2.09434 -0.00002 -0.00009 -0.00023 -0.00032 2.09402 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.91924 -0.00003 -0.00151 -0.00010 -0.00161 -2.92085 D11 0.60945 -0.00006 -0.00319 -0.00277 -0.00596 0.60349 D12 -0.32718 0.00006 -0.00101 0.00239 0.00138 -0.32580 D13 -3.08168 0.00003 -0.00268 -0.00028 -0.00296 -3.08464 D14 1.64145 0.00004 0.00075 0.00157 0.00232 1.64376 D15 -1.11305 0.00000 -0.00093 -0.00110 -0.00203 -1.11508 D16 -1.64145 -0.00004 -0.00075 -0.00157 -0.00232 -1.64376 D17 1.11305 0.00000 0.00093 0.00110 0.00203 1.11508 D18 0.32718 -0.00006 0.00101 -0.00239 -0.00138 0.32580 D19 3.08168 -0.00003 0.00268 0.00028 0.00296 3.08464 D20 2.91924 0.00003 0.00151 0.00010 0.00161 2.92085 D21 -0.60945 0.00006 0.00319 0.00277 0.00596 -0.60349 D22 0.60945 -0.00006 -0.00319 -0.00277 -0.00596 0.60349 D23 -3.08168 0.00003 -0.00268 -0.00028 -0.00296 -3.08464 D24 -1.11305 0.00000 -0.00093 -0.00110 -0.00203 -1.11508 D25 -2.91924 -0.00003 -0.00151 -0.00010 -0.00161 -2.92085 D26 -0.32718 0.00006 -0.00101 0.00239 0.00138 -0.32580 D27 1.64145 0.00004 0.00075 0.00157 0.00232 1.64376 D28 1.11305 0.00000 0.00093 0.00110 0.00203 1.11508 D29 -0.60945 0.00006 0.00319 0.00277 0.00596 -0.60349 D30 3.08168 -0.00003 0.00268 0.00028 0.00296 3.08464 D31 -1.64145 -0.00004 -0.00075 -0.00157 -0.00232 -1.64376 D32 2.91924 0.00003 0.00151 0.00010 0.00161 2.92085 D33 0.32718 -0.00006 0.00101 -0.00239 -0.00138 0.32580 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09434 -0.00002 -0.00009 -0.00023 -0.00032 2.09402 D36 -2.18055 -0.00002 -0.00027 -0.00009 -0.00036 -2.18090 D37 -2.09434 0.00002 0.00009 0.00023 0.00032 -2.09402 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.00830 0.00000 -0.00017 0.00015 -0.00003 2.00827 D40 2.18055 0.00002 0.00027 0.00009 0.00036 2.18090 D41 -2.00830 0.00000 0.00017 -0.00015 0.00003 -2.00827 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.007949 0.001800 NO RMS Displacement 0.002191 0.001200 NO Predicted change in Energy=-5.592084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019761 -0.024630 -0.000506 2 1 0 0.021701 -0.009673 1.086368 3 1 0 1.009587 -0.045521 -0.449571 4 6 0 -0.469017 2.116315 -0.053891 5 1 0 0.418593 2.543151 -0.514121 6 1 0 -0.472536 2.155186 1.032386 7 6 0 -1.685396 2.159291 -0.732725 8 1 0 -1.648233 2.332015 -1.809546 9 6 0 -1.050191 -0.623031 -0.663346 10 1 0 -0.930147 -0.813342 -1.731114 11 6 0 -2.841278 1.570502 -0.223311 12 1 0 -3.001697 1.573274 0.851761 13 1 0 -3.755020 1.582882 -0.812188 14 6 0 -2.352500 -0.570442 -0.169925 15 1 0 -2.507460 -0.591585 0.905743 16 1 0 -3.164025 -1.005790 -0.747638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086978 0.000000 3 H 1.087131 1.826558 0.000000 4 C 2.196679 2.461873 2.648843 0.000000 5 H 2.648843 3.039078 2.656061 1.087131 0.000000 6 H 2.461873 2.221215 3.039078 1.086978 1.826558 7 C 2.865871 3.305705 3.493466 1.393642 2.149862 8 H 3.407141 4.081482 3.816572 2.125888 2.448361 9 C 1.393642 2.141649 2.149862 2.865871 3.493466 10 H 2.125888 3.080602 2.448361 3.407141 3.816572 11 C 3.283235 3.522622 4.182331 2.440130 3.414290 12 H 3.522622 3.420775 4.517119 2.744006 3.808501 13 H 4.182331 4.517119 5.048234 3.414290 4.293018 14 C 2.440130 2.744006 3.414290 3.283235 4.182331 15 H 2.744006 2.601519 3.808501 3.522622 4.517119 16 H 3.414290 3.808501 4.293018 4.182331 5.048234 6 7 8 9 10 6 H 0.000000 7 C 2.141649 0.000000 8 H 3.080602 1.091219 0.000000 9 C 3.305705 2.854753 3.225481 0.000000 10 H 4.081482 3.225481 3.227239 1.091219 0.000000 11 C 2.744006 1.393642 2.125888 2.865871 3.407141 12 H 2.601519 2.141649 3.080602 3.305705 4.081482 13 H 3.808501 2.149862 2.448361 3.493466 3.816572 14 C 3.522622 2.865871 3.407141 1.393642 2.125888 15 H 3.420775 3.305705 4.081482 2.141649 3.080602 16 H 4.517119 3.493466 3.816572 2.149862 2.448361 11 12 13 14 15 11 C 0.000000 12 H 1.086978 0.000000 13 H 1.087131 1.826558 0.000000 14 C 2.196679 2.461873 2.648843 0.000000 15 H 2.461873 2.221215 3.039078 1.086978 0.000000 16 H 2.648843 3.039078 2.656061 1.087131 1.826558 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220065 1.098340 0.176617 2 1 0 -1.300760 1.110608 1.260526 3 1 0 -2.146509 1.328031 -0.343764 4 6 0 -1.220065 -1.098340 0.176617 5 1 0 -2.146509 -1.328031 -0.343764 6 1 0 -1.300760 -1.110608 1.260526 7 6 0 0.000000 -1.427377 -0.411103 8 1 0 0.000000 -1.613619 -1.486310 9 6 0 0.000000 1.427377 -0.411103 10 1 0 0.000000 1.613619 -1.486310 11 6 0 1.220065 -1.098340 0.176617 12 1 0 1.300760 -1.110608 1.260526 13 1 0 2.146509 -1.328031 -0.343764 14 6 0 1.220065 1.098340 0.176617 15 1 0 1.300760 1.110608 1.260526 16 1 0 2.146509 1.328031 -0.343764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4437447 3.5838590 2.2870007 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3344621380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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= 20583404. SCF Done: E(RB+HF-LYP) = -234.543084444 A.U. after 7 cycles Convg = 0.6259D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157515 -0.000437176 0.000100215 2 1 -0.000042298 -0.000000029 -0.000039048 3 1 -0.000038625 0.000163758 -0.000039181 4 6 -0.000048780 0.000466436 0.000077683 5 1 0.000036650 -0.000165958 -0.000030960 6 1 -0.000037700 -0.000020169 -0.000038545 7 6 0.000035423 -0.000128884 -0.000080783 8 1 -0.000020298 0.000071425 0.000054104 9 6 -0.000023111 0.000127507 -0.000087177 10 1 0.000012106 -0.000070509 0.000057644 11 6 -0.000169922 0.000438564 0.000069032 12 1 0.000047540 -0.000000557 -0.000032458 13 1 0.000043729 -0.000164329 -0.000030454 14 6 0.000036373 -0.000465048 0.000091564 15 1 0.000042942 0.000019583 -0.000032960 16 1 -0.000031545 0.000165387 -0.000038676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466436 RMS 0.000151534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000254726 RMS 0.000059536 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.41D+00 RLast= 2.26D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00666 0.01090 0.01516 0.02459 0.02477 Eigenvalues --- 0.04355 0.04528 0.05470 0.05922 0.06270 Eigenvalues --- 0.06475 0.06592 0.06702 0.06908 0.07489 Eigenvalues --- 0.07919 0.08069 0.08316 0.08364 0.08726 Eigenvalues --- 0.08900 0.10083 0.13507 0.14963 0.14983 Eigenvalues --- 0.16003 0.19376 0.22654 0.36436 0.36498 Eigenvalues --- 0.36698 0.36698 0.36698 0.36737 0.36737 Eigenvalues --- 0.36737 0.36802 0.38384 0.43899 0.46521 Eigenvalues --- 0.48316 0.508831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.98637007D-06. Quartic linear search produced a step of 0.69195. Iteration 1 RMS(Cart)= 0.00165196 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05409 -0.00004 -0.00018 0.00001 -0.00017 2.05392 R2 2.05438 -0.00002 -0.00002 -0.00007 -0.00009 2.05429 R3 4.15112 0.00025 0.00723 0.00340 0.01063 4.16175 R4 2.63360 0.00001 -0.00022 -0.00018 -0.00041 2.63320 R5 2.05438 -0.00002 -0.00002 -0.00007 -0.00009 2.05429 R6 2.05409 -0.00004 -0.00018 0.00001 -0.00017 2.05392 R7 2.63360 0.00001 -0.00022 -0.00018 -0.00041 2.63320 R8 2.06210 -0.00004 -0.00007 -0.00001 -0.00008 2.06202 R9 2.63360 0.00001 -0.00022 -0.00018 -0.00041 2.63320 R10 2.06210 -0.00004 -0.00007 -0.00001 -0.00008 2.06202 R11 2.63360 0.00001 -0.00022 -0.00018 -0.00041 2.63320 R12 2.05409 -0.00004 -0.00018 0.00001 -0.00017 2.05392 R13 2.05438 -0.00002 -0.00002 -0.00007 -0.00009 2.05429 R14 4.15112 0.00025 0.00723 0.00340 0.01063 4.16175 R15 2.05409 -0.00004 -0.00018 0.00001 -0.00017 2.05392 R16 2.05438 -0.00002 -0.00002 -0.00007 -0.00009 2.05429 A1 1.99509 0.00002 0.00033 0.00057 0.00089 1.99598 A2 1.58208 0.00001 -0.00194 -0.00023 -0.00217 1.57992 A3 2.07470 -0.00002 0.00047 0.00019 0.00065 2.07535 A4 1.78368 -0.00012 0.00099 -0.00138 -0.00040 1.78328 A5 2.08783 0.00005 0.00020 0.00030 0.00049 2.08833 A6 1.80915 0.00000 -0.00096 -0.00036 -0.00132 1.80783 A7 1.78368 -0.00012 0.00099 -0.00138 -0.00040 1.78328 A8 1.58208 0.00001 -0.00194 -0.00023 -0.00217 1.57992 A9 1.80915 0.00000 -0.00096 -0.00036 -0.00132 1.80783 A10 1.99509 0.00002 0.00033 0.00057 0.00089 1.99598 A11 2.08783 0.00005 0.00020 0.00030 0.00049 2.08833 A12 2.07470 -0.00002 0.00047 0.00019 0.00065 2.07535 A13 2.04409 0.00003 -0.00004 0.00025 0.00020 2.04430 A14 2.13274 -0.00006 0.00111 -0.00011 0.00100 2.13373 A15 2.04409 0.00003 -0.00004 0.00025 0.00020 2.04430 A16 2.04409 0.00003 -0.00004 0.00025 0.00020 2.04430 A17 2.13274 -0.00006 0.00111 -0.00011 0.00100 2.13373 A18 2.04409 0.00003 -0.00004 0.00025 0.00020 2.04430 A19 2.07470 -0.00002 0.00047 0.00019 0.00065 2.07535 A20 2.08783 0.00005 0.00020 0.00030 0.00049 2.08833 A21 1.80915 0.00000 -0.00096 -0.00036 -0.00132 1.80783 A22 1.99509 0.00002 0.00033 0.00057 0.00089 1.99598 A23 1.58208 0.00001 -0.00194 -0.00023 -0.00217 1.57992 A24 1.78368 -0.00012 0.00099 -0.00138 -0.00040 1.78328 A25 1.80915 0.00000 -0.00096 -0.00036 -0.00132 1.80783 A26 2.07470 -0.00002 0.00047 0.00019 0.00065 2.07535 A27 2.08783 0.00005 0.00020 0.00030 0.00049 2.08833 A28 1.58208 0.00001 -0.00194 -0.00023 -0.00217 1.57992 A29 1.78368 -0.00012 0.00099 -0.00138 -0.00040 1.78328 A30 1.99509 0.00002 0.00033 0.00057 0.00089 1.99598 D1 2.00827 0.00001 -0.00002 0.00037 0.00034 2.00861 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09402 0.00002 0.00022 -0.00007 0.00015 -2.09387 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.00827 -0.00001 0.00002 -0.00037 -0.00034 -2.00861 D6 2.18090 0.00001 0.00025 -0.00044 -0.00020 2.18071 D7 -2.18090 -0.00001 -0.00025 0.00044 0.00020 -2.18071 D8 2.09402 -0.00002 -0.00022 0.00007 -0.00015 2.09387 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.92085 -0.00001 -0.00111 -0.00007 -0.00119 -2.92204 D11 0.60349 -0.00002 -0.00412 -0.00126 -0.00539 0.59810 D12 -0.32580 0.00010 0.00096 0.00220 0.00316 -0.32264 D13 -3.08464 0.00009 -0.00205 0.00101 -0.00104 -3.08569 D14 1.64376 -0.00002 0.00160 0.00035 0.00196 1.64572 D15 -1.11508 -0.00003 -0.00140 -0.00084 -0.00224 -1.11732 D16 -1.64376 0.00002 -0.00160 -0.00035 -0.00196 -1.64572 D17 1.11508 0.00003 0.00140 0.00084 0.00224 1.11732 D18 0.32580 -0.00010 -0.00096 -0.00220 -0.00316 0.32264 D19 3.08464 -0.00009 0.00205 -0.00101 0.00104 3.08569 D20 2.92085 0.00001 0.00111 0.00007 0.00119 2.92204 D21 -0.60349 0.00002 0.00412 0.00126 0.00539 -0.59810 D22 0.60349 -0.00002 -0.00412 -0.00126 -0.00539 0.59810 D23 -3.08464 0.00009 -0.00205 0.00101 -0.00104 -3.08569 D24 -1.11508 -0.00003 -0.00140 -0.00084 -0.00224 -1.11732 D25 -2.92085 -0.00001 -0.00111 -0.00007 -0.00119 -2.92204 D26 -0.32580 0.00010 0.00096 0.00220 0.00316 -0.32264 D27 1.64376 -0.00002 0.00160 0.00035 0.00196 1.64572 D28 1.11508 0.00003 0.00140 0.00084 0.00224 1.11732 D29 -0.60349 0.00002 0.00412 0.00126 0.00539 -0.59810 D30 3.08464 -0.00009 0.00205 -0.00101 0.00104 3.08569 D31 -1.64376 0.00002 -0.00160 -0.00035 -0.00196 -1.64572 D32 2.92085 0.00001 0.00111 0.00007 0.00119 2.92204 D33 0.32580 -0.00010 -0.00096 -0.00220 -0.00316 0.32264 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09402 -0.00002 -0.00022 0.00007 -0.00015 2.09387 D36 -2.18090 -0.00001 -0.00025 0.00044 0.00020 -2.18071 D37 -2.09402 0.00002 0.00022 -0.00007 0.00015 -2.09387 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.00827 0.00001 -0.00002 0.00037 0.00034 2.00861 D40 2.18090 0.00001 0.00025 -0.00044 -0.00020 2.18071 D41 -2.00827 -0.00001 0.00002 -0.00037 -0.00034 -2.00861 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.005243 0.001800 NO RMS Displacement 0.001653 0.001200 NO Predicted change in Energy=-3.549854D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020526 -0.027337 -0.000366 2 1 0 0.021688 -0.010144 1.086386 3 1 0 1.010250 -0.047810 -0.449561 4 6 0 -0.469504 2.119089 -0.053889 5 1 0 0.418197 2.545499 -0.514227 6 1 0 -0.472753 2.155604 1.032382 7 6 0 -1.685602 2.160239 -0.732898 8 1 0 -1.648739 2.334194 -1.809488 9 6 0 -1.049963 -0.623982 -0.663472 10 1 0 -0.929658 -0.815519 -1.730948 11 6 0 -2.842052 1.573211 -0.223329 12 1 0 -3.001686 1.573745 0.851773 13 1 0 -3.755674 1.585170 -0.812312 14 6 0 -2.352022 -0.573216 -0.169806 15 1 0 -2.507245 -0.592003 0.905777 16 1 0 -3.163621 -1.008139 -0.747646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086889 0.000000 3 H 1.087083 1.826967 0.000000 4 C 2.202304 2.464777 2.653617 0.000000 5 H 2.653617 3.041462 2.660819 1.087083 0.000000 6 H 2.464777 2.222128 3.041462 1.086889 1.826967 7 C 2.869314 3.306840 3.496195 1.393428 2.149933 8 H 3.411186 4.083176 3.820152 2.125792 2.448382 9 C 1.393428 2.141783 2.149933 2.869314 3.496195 10 H 2.125792 3.080756 2.448382 3.411186 3.820152 11 C 3.287220 3.524680 4.185585 2.440425 3.414556 12 H 3.524680 3.421189 4.518688 2.744006 3.808656 13 H 4.185585 4.518688 5.050965 3.414556 4.293284 14 C 2.440425 2.744006 3.414556 3.287220 4.185585 15 H 2.744006 2.601284 3.808656 3.524680 4.518688 16 H 3.414556 3.808656 4.293284 4.185585 5.050965 6 7 8 9 10 6 H 0.000000 7 C 2.141783 0.000000 8 H 3.080756 1.091176 0.000000 9 C 3.306840 2.856702 3.228419 0.000000 10 H 4.083176 3.228419 3.231707 1.091176 0.000000 11 C 2.744006 1.393428 2.125792 2.869314 3.411186 12 H 2.601284 2.141783 3.080756 3.306840 4.083176 13 H 3.808656 2.149933 2.448382 3.496195 3.820152 14 C 3.524680 2.869314 3.411186 1.393428 2.125792 15 H 3.421189 3.306840 4.083176 2.141783 3.080756 16 H 4.518688 3.496195 3.820152 2.149933 2.448382 11 12 13 14 15 11 C 0.000000 12 H 1.086889 0.000000 13 H 1.087083 1.826967 0.000000 14 C 2.202304 2.464777 2.653617 0.000000 15 H 2.464777 2.222128 3.041462 1.086889 0.000000 16 H 2.653617 3.041462 2.660819 1.087083 1.826967 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220213 1.101152 0.176684 2 1 0 -1.300642 1.111064 1.260547 3 1 0 -2.146642 1.330410 -0.343816 4 6 0 -1.220213 -1.101152 0.176684 5 1 0 -2.146642 -1.330410 -0.343816 6 1 0 -1.300642 -1.111064 1.260547 7 6 0 0.000000 -1.428351 -0.411246 8 1 0 0.000000 -1.615854 -1.486192 9 6 0 0.000000 1.428351 -0.411246 10 1 0 0.000000 1.615854 -1.486192 11 6 0 1.220213 -1.101152 0.176684 12 1 0 1.300642 -1.111064 1.260547 13 1 0 2.146642 -1.330410 -0.343816 14 6 0 1.220213 1.101152 0.176684 15 1 0 1.300642 1.111064 1.260547 16 1 0 2.146642 1.330410 -0.343816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428860 3.5734332 2.2825987 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2147023682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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= 20583404. SCF Done: E(RB+HF-LYP) = -234.543089388 A.U. after 7 cycles Convg = 0.6669D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086761 -0.000252703 0.000056680 2 1 -0.000022964 -0.000024816 -0.000013237 3 1 -0.000033054 0.000171129 -0.000026623 4 6 -0.000032046 0.000267698 0.000043703 5 1 0.000044730 -0.000169579 -0.000018128 6 1 -0.000031310 0.000011742 -0.000014149 7 6 0.000025129 -0.000091716 -0.000056387 8 1 -0.000011903 0.000042306 0.000030376 9 6 -0.000016529 0.000090754 -0.000060937 10 1 0.000007296 -0.000041790 0.000032473 11 6 -0.000093796 0.000253490 0.000039293 12 1 0.000024678 0.000024624 -0.000010151 13 1 0.000036378 -0.000171501 -0.000018724 14 6 0.000025011 -0.000266911 0.000052270 15 1 0.000033024 -0.000011934 -0.000009239 16 1 -0.000041406 0.000169207 -0.000027220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267698 RMS 0.000097699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000135391 RMS 0.000050343 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.39D+00 RLast= 2.15D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00665 0.00856 0.01518 0.02404 0.02456 Eigenvalues --- 0.04345 0.04535 0.04993 0.05466 0.06266 Eigenvalues --- 0.06483 0.06697 0.06896 0.06903 0.07463 Eigenvalues --- 0.07917 0.08068 0.08312 0.08363 0.08903 Eigenvalues --- 0.08982 0.10071 0.12387 0.14984 0.15003 Eigenvalues --- 0.15981 0.19367 0.22000 0.36436 0.36480 Eigenvalues --- 0.36698 0.36698 0.36698 0.36737 0.36737 Eigenvalues --- 0.36737 0.36778 0.38002 0.43910 0.46525 Eigenvalues --- 0.48322 0.511181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.39096557D-06. Quartic linear search produced a step of 0.63389. Iteration 1 RMS(Cart)= 0.00093677 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05392 -0.00001 -0.00011 -0.00008 -0.00019 2.05373 R2 2.05429 -0.00002 -0.00006 -0.00011 -0.00016 2.05413 R3 4.16175 0.00009 0.00674 0.00054 0.00728 4.16903 R4 2.63320 0.00001 -0.00026 -0.00003 -0.00028 2.63291 R5 2.05429 -0.00002 -0.00006 -0.00011 -0.00016 2.05413 R6 2.05392 -0.00001 -0.00011 -0.00008 -0.00019 2.05373 R7 2.63320 0.00001 -0.00026 -0.00003 -0.00028 2.63291 R8 2.06202 -0.00002 -0.00005 -0.00012 -0.00017 2.06185 R9 2.63320 0.00001 -0.00026 -0.00003 -0.00028 2.63291 R10 2.06202 -0.00002 -0.00005 -0.00012 -0.00017 2.06185 R11 2.63320 0.00001 -0.00026 -0.00003 -0.00028 2.63291 R12 2.05392 -0.00001 -0.00011 -0.00008 -0.00019 2.05373 R13 2.05429 -0.00002 -0.00006 -0.00011 -0.00016 2.05413 R14 4.16175 0.00009 0.00674 0.00054 0.00728 4.16903 R15 2.05392 -0.00001 -0.00011 -0.00008 -0.00019 2.05373 R16 2.05429 -0.00002 -0.00006 -0.00011 -0.00016 2.05413 A1 1.99598 0.00001 0.00056 0.00029 0.00085 1.99682 A2 1.57992 0.00005 -0.00137 0.00045 -0.00092 1.57899 A3 2.07535 -0.00002 0.00041 -0.00002 0.00038 2.07573 A4 1.78328 -0.00014 -0.00025 -0.00152 -0.00177 1.78151 A5 2.08833 0.00006 0.00031 0.00038 0.00069 2.08902 A6 1.80783 -0.00001 -0.00084 -0.00015 -0.00099 1.80684 A7 1.78328 -0.00014 -0.00025 -0.00152 -0.00177 1.78151 A8 1.57992 0.00005 -0.00137 0.00045 -0.00092 1.57899 A9 1.80783 -0.00001 -0.00084 -0.00015 -0.00099 1.80684 A10 1.99598 0.00001 0.00056 0.00029 0.00085 1.99682 A11 2.08833 0.00006 0.00031 0.00038 0.00069 2.08902 A12 2.07535 -0.00002 0.00041 -0.00002 0.00038 2.07573 A13 2.04430 0.00003 0.00013 0.00012 0.00024 2.04454 A14 2.13373 -0.00006 0.00063 -0.00021 0.00042 2.13415 A15 2.04430 0.00003 0.00013 0.00012 0.00024 2.04454 A16 2.04430 0.00003 0.00013 0.00012 0.00024 2.04454 A17 2.13373 -0.00006 0.00063 -0.00021 0.00042 2.13415 A18 2.04430 0.00003 0.00013 0.00012 0.00024 2.04454 A19 2.07535 -0.00002 0.00041 -0.00002 0.00038 2.07573 A20 2.08833 0.00006 0.00031 0.00038 0.00069 2.08902 A21 1.80783 -0.00001 -0.00084 -0.00015 -0.00099 1.80684 A22 1.99598 0.00001 0.00056 0.00029 0.00085 1.99682 A23 1.57992 0.00005 -0.00137 0.00045 -0.00092 1.57899 A24 1.78328 -0.00014 -0.00025 -0.00152 -0.00177 1.78151 A25 1.80783 -0.00001 -0.00084 -0.00015 -0.00099 1.80684 A26 2.07535 -0.00002 0.00041 -0.00002 0.00038 2.07573 A27 2.08833 0.00006 0.00031 0.00038 0.00069 2.08902 A28 1.57992 0.00005 -0.00137 0.00045 -0.00092 1.57899 A29 1.78328 -0.00014 -0.00025 -0.00152 -0.00177 1.78151 A30 1.99598 0.00001 0.00056 0.00029 0.00085 1.99682 D1 2.00861 0.00001 0.00022 0.00023 0.00045 2.00906 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09387 0.00001 0.00009 -0.00008 0.00001 -2.09386 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.00861 -0.00001 -0.00022 -0.00023 -0.00045 -2.00906 D6 2.18071 0.00001 -0.00012 -0.00032 -0.00044 2.18027 D7 -2.18071 -0.00001 0.00012 0.00032 0.00044 -2.18027 D8 2.09387 -0.00001 -0.00009 0.00008 -0.00001 2.09386 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.92204 0.00000 -0.00075 0.00010 -0.00066 -2.92270 D11 0.59810 -0.00001 -0.00342 0.00000 -0.00342 0.59468 D12 -0.32264 0.00009 0.00200 0.00148 0.00348 -0.31915 D13 -3.08569 0.00009 -0.00066 0.00138 0.00072 -3.08496 D14 1.64572 -0.00005 0.00124 -0.00034 0.00090 1.64662 D15 -1.11732 -0.00005 -0.00142 -0.00044 -0.00186 -1.11919 D16 -1.64572 0.00005 -0.00124 0.00034 -0.00090 -1.64662 D17 1.11732 0.00005 0.00142 0.00044 0.00186 1.11919 D18 0.32264 -0.00009 -0.00200 -0.00148 -0.00348 0.31915 D19 3.08569 -0.00009 0.00066 -0.00138 -0.00072 3.08496 D20 2.92204 0.00000 0.00075 -0.00010 0.00066 2.92270 D21 -0.59810 0.00001 0.00342 0.00000 0.00342 -0.59468 D22 0.59810 -0.00001 -0.00342 0.00000 -0.00342 0.59468 D23 -3.08569 0.00009 -0.00066 0.00138 0.00072 -3.08496 D24 -1.11732 -0.00005 -0.00142 -0.00044 -0.00186 -1.11919 D25 -2.92204 0.00000 -0.00075 0.00010 -0.00066 -2.92270 D26 -0.32264 0.00009 0.00200 0.00148 0.00348 -0.31915 D27 1.64572 -0.00005 0.00124 -0.00034 0.00090 1.64662 D28 1.11732 0.00005 0.00142 0.00044 0.00186 1.11919 D29 -0.59810 0.00001 0.00342 0.00000 0.00342 -0.59468 D30 3.08569 -0.00009 0.00066 -0.00138 -0.00072 3.08496 D31 -1.64572 0.00005 -0.00124 0.00034 -0.00090 -1.64662 D32 2.92204 0.00000 0.00075 -0.00010 0.00066 2.92270 D33 0.32264 -0.00009 -0.00200 -0.00148 -0.00348 0.31915 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09387 -0.00001 -0.00009 0.00008 -0.00001 2.09386 D36 -2.18071 -0.00001 0.00012 0.00032 0.00044 -2.18027 D37 -2.09387 0.00001 0.00009 -0.00008 0.00001 -2.09386 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.00861 0.00001 0.00022 0.00023 0.00045 2.00906 D40 2.18071 0.00001 -0.00012 -0.00032 -0.00044 2.18027 D41 -2.00861 -0.00001 -0.00022 -0.00023 -0.00045 -2.00906 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.003555 0.001800 NO RMS Displacement 0.000937 0.001200 YES Predicted change in Energy=-2.066180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020950 -0.029212 -0.000143 2 1 0 0.021606 -0.011108 1.086493 3 1 0 1.010453 -0.047795 -0.449699 4 6 0 -0.469938 2.120970 -0.053759 5 1 0 0.418388 2.545566 -0.514366 6 1 0 -0.473247 2.156442 1.032444 7 6 0 -1.685710 2.160780 -0.733122 8 1 0 -1.648952 2.335144 -1.809559 9 6 0 -1.049824 -0.624527 -0.663669 10 1 0 -0.929438 -0.816469 -1.730972 11 6 0 -2.842502 1.575088 -0.223200 12 1 0 -3.001619 1.574711 0.851876 13 1 0 -3.755855 1.585152 -0.812478 14 6 0 -2.351615 -0.575094 -0.169584 15 1 0 -2.506767 -0.592839 0.905925 16 1 0 -3.163790 -1.008209 -0.747811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086787 0.000000 3 H 1.086997 1.827307 0.000000 4 C 2.206157 2.467296 2.655535 0.000000 5 H 2.655535 3.042495 2.660873 1.086997 0.000000 6 H 2.467296 2.223977 3.042495 1.086787 1.827307 7 C 2.871587 3.308025 3.496774 1.393277 2.150149 8 H 3.413610 4.084456 3.821001 2.125742 2.448611 9 C 1.393277 2.141801 2.150149 2.871587 3.496774 10 H 2.125742 3.080779 2.448611 3.413610 3.821001 11 C 3.289816 3.526248 4.186921 2.440442 3.414675 12 H 3.526248 3.421952 4.519219 2.743717 3.808625 13 H 4.186921 4.519219 5.051318 3.414675 4.293666 14 C 2.440442 2.743717 3.414675 3.289816 4.186921 15 H 2.743717 2.600708 3.808625 3.526248 4.519219 16 H 3.414675 3.808625 4.293666 4.186921 5.051318 6 7 8 9 10 6 H 0.000000 7 C 2.141801 0.000000 8 H 3.080779 1.091087 0.000000 9 C 3.308025 2.857815 3.229809 0.000000 10 H 4.084456 3.229809 3.233658 1.091087 0.000000 11 C 2.743717 1.393277 2.125742 2.871587 3.413610 12 H 2.600708 2.141801 3.080779 3.308025 4.084456 13 H 3.808625 2.150149 2.448611 3.496774 3.821001 14 C 3.526248 2.871587 3.413610 1.393277 2.125742 15 H 3.421952 3.308025 4.084456 2.141801 3.080779 16 H 4.519219 3.496774 3.821001 2.150149 2.448611 11 12 13 14 15 11 C 0.000000 12 H 1.086787 0.000000 13 H 1.086997 1.827307 0.000000 14 C 2.206157 2.467296 2.655535 0.000000 15 H 2.467296 2.223977 3.042495 1.086787 0.000000 16 H 2.655535 3.042495 2.660873 1.086997 1.827307 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220221 1.103079 0.176829 2 1 0 -1.300354 1.111989 1.260622 3 1 0 -2.146833 1.330436 -0.343998 4 6 0 -1.220221 -1.103079 0.176829 5 1 0 -2.146833 -1.330436 -0.343998 6 1 0 -1.300354 -1.111989 1.260622 7 6 0 0.000000 -1.428908 -0.411488 8 1 0 0.000000 -1.616829 -1.486270 9 6 0 0.000000 1.428908 -0.411488 10 1 0 0.000000 1.616829 -1.486270 11 6 0 1.220221 -1.103079 0.176829 12 1 0 1.300354 -1.111989 1.260622 13 1 0 2.146833 -1.330436 -0.343998 14 6 0 1.220221 1.103079 0.176829 15 1 0 1.300354 1.111989 1.260622 16 1 0 2.146833 1.330436 -0.343998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424855 3.5667257 2.2799395 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1417067520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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= 20583404. SCF Done: E(RB+HF-LYP) = -234.543092111 A.U. after 7 cycles Convg = 0.5348D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005271 -0.000087193 -0.000008285 2 1 -0.000001752 -0.000015498 0.000035212 3 1 0.000000611 0.000097454 -0.000014141 4 6 -0.000032979 0.000080350 -0.000012463 5 1 0.000042972 -0.000088094 -0.000009515 6 1 -0.000008681 0.000014853 0.000034455 7 6 0.000012710 -0.000056184 0.000003041 8 1 0.000000808 0.000004718 -0.000026507 9 6 -0.000012950 0.000056211 0.000000238 10 1 0.000003060 -0.000005150 -0.000026261 11 6 -0.000003902 0.000087040 -0.000010387 12 1 -0.000003382 0.000016072 0.000034834 13 1 0.000001341 -0.000097672 -0.000012488 14 6 0.000034348 -0.000080503 -0.000006209 15 1 0.000003547 -0.000014279 0.000035591 16 1 -0.000041020 0.000087875 -0.000017115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097672 RMS 0.000041740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082246 RMS 0.000031189 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.32D+00 RLast= 1.58D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00664 0.00840 0.01520 0.02354 0.02454 Eigenvalues --- 0.03910 0.04342 0.04542 0.05467 0.06260 Eigenvalues --- 0.06485 0.06691 0.06887 0.07045 0.07354 Eigenvalues --- 0.07921 0.08068 0.08311 0.08361 0.08900 Eigenvalues --- 0.09240 0.09766 0.10060 0.14998 0.15016 Eigenvalues --- 0.15964 0.19358 0.22006 0.36436 0.36495 Eigenvalues --- 0.36698 0.36698 0.36698 0.36737 0.36737 Eigenvalues --- 0.36737 0.36767 0.40153 0.43916 0.46528 Eigenvalues --- 0.48326 0.514891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.83363214D-07. Quartic linear search produced a step of 0.46365. Iteration 1 RMS(Cart)= 0.00065589 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05373 0.00003 -0.00009 0.00008 -0.00001 2.05372 R2 2.05413 0.00000 -0.00008 0.00000 -0.00007 2.05406 R3 4.16903 -0.00002 0.00338 -0.00172 0.00166 4.17069 R4 2.63291 0.00000 -0.00013 0.00005 -0.00008 2.63283 R5 2.05413 0.00000 -0.00008 0.00000 -0.00007 2.05406 R6 2.05373 0.00003 -0.00009 0.00008 -0.00001 2.05372 R7 2.63291 0.00000 -0.00013 0.00005 -0.00008 2.63283 R8 2.06185 0.00003 -0.00008 0.00004 -0.00003 2.06182 R9 2.63291 0.00000 -0.00013 0.00005 -0.00008 2.63283 R10 2.06185 0.00003 -0.00008 0.00004 -0.00003 2.06182 R11 2.63291 0.00000 -0.00013 0.00005 -0.00008 2.63283 R12 2.05373 0.00003 -0.00009 0.00008 -0.00001 2.05372 R13 2.05413 0.00000 -0.00008 0.00000 -0.00007 2.05406 R14 4.16903 -0.00002 0.00338 -0.00172 0.00166 4.17069 R15 2.05373 0.00003 -0.00009 0.00008 -0.00001 2.05372 R16 2.05413 0.00000 -0.00008 0.00000 -0.00007 2.05406 A1 1.99682 0.00000 0.00039 -0.00003 0.00036 1.99718 A2 1.57899 0.00004 -0.00043 0.00067 0.00025 1.57924 A3 2.07573 -0.00001 0.00018 -0.00007 0.00011 2.07584 A4 1.78151 -0.00008 -0.00082 -0.00078 -0.00160 1.77991 A5 2.08902 0.00004 0.00032 0.00012 0.00044 2.08945 A6 1.80684 -0.00001 -0.00046 0.00009 -0.00037 1.80647 A7 1.78151 -0.00008 -0.00082 -0.00078 -0.00160 1.77991 A8 1.57899 0.00004 -0.00043 0.00067 0.00025 1.57924 A9 1.80684 -0.00001 -0.00046 0.00009 -0.00037 1.80647 A10 1.99682 0.00000 0.00039 -0.00003 0.00036 1.99718 A11 2.08902 0.00004 0.00032 0.00012 0.00044 2.08945 A12 2.07573 -0.00001 0.00018 -0.00007 0.00011 2.07584 A13 2.04454 0.00001 0.00011 0.00001 0.00012 2.04466 A14 2.13415 -0.00002 0.00019 -0.00029 -0.00010 2.13405 A15 2.04454 0.00001 0.00011 0.00001 0.00012 2.04466 A16 2.04454 0.00001 0.00011 0.00001 0.00012 2.04466 A17 2.13415 -0.00002 0.00019 -0.00029 -0.00010 2.13405 A18 2.04454 0.00001 0.00011 0.00001 0.00012 2.04466 A19 2.07573 -0.00001 0.00018 -0.00007 0.00011 2.07584 A20 2.08902 0.00004 0.00032 0.00012 0.00044 2.08945 A21 1.80684 -0.00001 -0.00046 0.00009 -0.00037 1.80647 A22 1.99682 0.00000 0.00039 -0.00003 0.00036 1.99718 A23 1.57899 0.00004 -0.00043 0.00067 0.00025 1.57924 A24 1.78151 -0.00008 -0.00082 -0.00078 -0.00160 1.77991 A25 1.80684 -0.00001 -0.00046 0.00009 -0.00037 1.80647 A26 2.07573 -0.00001 0.00018 -0.00007 0.00011 2.07584 A27 2.08902 0.00004 0.00032 0.00012 0.00044 2.08945 A28 1.57899 0.00004 -0.00043 0.00067 0.00025 1.57924 A29 1.78151 -0.00008 -0.00082 -0.00078 -0.00160 1.77991 A30 1.99682 0.00000 0.00039 -0.00003 0.00036 1.99718 D1 2.00906 0.00000 0.00021 0.00004 0.00025 2.00931 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09386 0.00000 0.00001 -0.00013 -0.00013 -2.09398 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.00906 0.00000 -0.00021 -0.00004 -0.00025 -2.00931 D6 2.18027 0.00000 -0.00020 -0.00017 -0.00038 2.17989 D7 -2.18027 0.00000 0.00020 0.00017 0.00038 -2.17989 D8 2.09386 0.00000 -0.00001 0.00013 0.00013 2.09398 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.92270 -0.00001 -0.00030 0.00004 -0.00027 -2.92297 D11 0.59468 -0.00001 -0.00159 0.00085 -0.00073 0.59395 D12 -0.31915 0.00005 0.00162 0.00007 0.00168 -0.31747 D13 -3.08496 0.00005 0.00033 0.00088 0.00122 -3.08375 D14 1.64662 -0.00004 0.00042 -0.00079 -0.00038 1.64625 D15 -1.11919 -0.00004 -0.00086 0.00002 -0.00084 -1.12003 D16 -1.64662 0.00004 -0.00042 0.00079 0.00038 -1.64625 D17 1.11919 0.00004 0.00086 -0.00002 0.00084 1.12003 D18 0.31915 -0.00005 -0.00162 -0.00007 -0.00168 0.31747 D19 3.08496 -0.00005 -0.00033 -0.00088 -0.00122 3.08375 D20 2.92270 0.00001 0.00030 -0.00004 0.00027 2.92297 D21 -0.59468 0.00001 0.00159 -0.00085 0.00073 -0.59395 D22 0.59468 -0.00001 -0.00159 0.00085 -0.00073 0.59395 D23 -3.08496 0.00005 0.00033 0.00088 0.00122 -3.08375 D24 -1.11919 -0.00004 -0.00086 0.00002 -0.00084 -1.12003 D25 -2.92270 -0.00001 -0.00030 0.00004 -0.00027 -2.92297 D26 -0.31915 0.00005 0.00162 0.00007 0.00168 -0.31747 D27 1.64662 -0.00004 0.00042 -0.00079 -0.00038 1.64625 D28 1.11919 0.00004 0.00086 -0.00002 0.00084 1.12003 D29 -0.59468 0.00001 0.00159 -0.00085 0.00073 -0.59395 D30 3.08496 -0.00005 -0.00033 -0.00088 -0.00122 3.08375 D31 -1.64662 0.00004 -0.00042 0.00079 0.00038 -1.64625 D32 2.92270 0.00001 0.00030 -0.00004 0.00027 2.92297 D33 0.31915 -0.00005 -0.00162 -0.00007 -0.00168 0.31747 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09386 0.00000 -0.00001 0.00013 0.00013 2.09398 D36 -2.18027 0.00000 0.00020 0.00017 0.00038 -2.17989 D37 -2.09386 0.00000 0.00001 -0.00013 -0.00013 -2.09398 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.00906 0.00000 0.00021 0.00004 0.00025 2.00931 D40 2.18027 0.00000 -0.00020 -0.00017 -0.00038 2.17989 D41 -2.00906 0.00000 -0.00021 -0.00004 -0.00025 -2.00931 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002408 0.001800 NO RMS Displacement 0.000656 0.001200 YES Predicted change in Energy=-6.947617D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020967 -0.029654 0.000024 2 1 0 0.021562 -0.011837 1.086660 3 1 0 1.010317 -0.046523 -0.449846 4 6 0 -0.470115 2.121383 -0.053613 5 1 0 0.418819 2.544356 -0.514451 6 1 0 -0.473604 2.157087 1.032577 7 6 0 -1.685683 2.160712 -0.733285 8 1 0 -1.648807 2.334583 -1.809779 9 6 0 -1.049827 -0.624461 -0.663835 10 1 0 -0.929548 -0.815913 -1.731220 11 6 0 -2.842543 1.575533 -0.223044 12 1 0 -3.001599 1.575443 0.852035 13 1 0 -3.755700 1.583878 -0.812582 14 6 0 -2.351460 -0.575504 -0.169407 15 1 0 -2.506433 -0.593481 0.906119 16 1 0 -3.164202 -1.007000 -0.747977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086782 0.000000 3 H 1.086960 1.827482 0.000000 4 C 2.207034 2.468319 2.654900 0.000000 5 H 2.654900 3.042284 2.658325 1.086960 0.000000 6 H 2.468319 2.225387 3.042284 1.086782 1.827482 7 C 2.871950 3.308603 3.495803 1.393235 2.150348 8 H 3.413672 4.084751 3.819689 2.125768 2.448869 9 C 1.393235 2.141825 2.150348 2.871950 3.495803 10 H 2.125768 3.080844 2.448869 3.413672 3.819689 11 C 3.290300 3.526778 4.186529 2.440302 3.414676 12 H 3.526778 3.422574 4.518975 2.743476 3.808587 13 H 4.186529 4.518975 5.050218 3.414676 4.293950 14 C 2.440302 2.743476 3.414676 3.290300 4.186529 15 H 2.743476 2.600320 3.808587 3.526778 4.518975 16 H 3.414676 3.808587 4.293950 4.186529 5.050218 6 7 8 9 10 6 H 0.000000 7 C 2.141825 0.000000 8 H 3.080844 1.091069 0.000000 9 C 3.308603 2.857679 3.229228 0.000000 10 H 4.084751 3.229228 3.232512 1.091069 0.000000 11 C 2.743476 1.393235 2.125768 2.871950 3.413672 12 H 2.600320 2.141825 3.080844 3.308603 4.084751 13 H 3.808587 2.150348 2.448869 3.495803 3.819689 14 C 3.526778 2.871950 3.413672 1.393235 2.125768 15 H 3.422574 3.308603 4.084751 2.141825 3.080844 16 H 4.518975 3.495803 3.819689 2.150348 2.448869 11 12 13 14 15 11 C 0.000000 12 H 1.086782 0.000000 13 H 1.086960 1.827482 0.000000 14 C 2.207034 2.468319 2.654900 0.000000 15 H 2.468319 2.225387 3.042284 1.086782 0.000000 16 H 2.654900 3.042284 2.658325 1.086960 1.827482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220151 1.103517 0.176957 2 1 0 -1.300160 1.112693 1.260751 3 1 0 -2.146975 1.329163 -0.344159 4 6 0 -1.220151 -1.103517 0.176957 5 1 0 -2.146975 -1.329163 -0.344159 6 1 0 -1.300160 -1.112693 1.260751 7 6 0 0.000000 -1.428839 -0.411688 8 1 0 0.000000 -1.616256 -1.486540 9 6 0 0.000000 1.428839 -0.411688 10 1 0 0.000000 1.616256 -1.486540 11 6 0 1.220151 -1.103517 0.176957 12 1 0 1.300160 -1.112693 1.260751 13 1 0 2.146975 -1.329163 -0.344159 14 6 0 1.220151 1.103517 0.176957 15 1 0 1.300160 1.112693 1.260751 16 1 0 2.146975 1.329163 -0.344159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424198 3.5657147 2.2797042 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1324826783 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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= 20583404. SCF Done: E(RB+HF-LYP) = -234.543092949 A.U. after 7 cycles Convg = 0.4261D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021570 -0.000013934 -0.000031326 2 1 0.000006029 -0.000000294 0.000036102 3 1 0.000016236 0.000020654 -0.000002308 4 6 -0.000025138 0.000001698 -0.000031715 5 1 0.000023612 -0.000011651 -0.000001503 6 1 0.000004914 0.000004589 0.000035980 7 6 0.000003746 -0.000026616 0.000033295 8 1 0.000005967 -0.000014394 -0.000037186 9 6 -0.000008529 0.000027151 0.000031955 10 1 -0.000000464 0.000013778 -0.000037888 11 6 0.000025924 0.000013446 -0.000028069 12 1 -0.000011228 0.000000875 0.000034827 13 1 -0.000015751 -0.000020708 -0.000004314 14 6 0.000029492 -0.000002185 -0.000027679 15 1 -0.000010113 -0.000004008 0.000034949 16 1 -0.000023126 0.000011597 -0.000005119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037888 RMS 0.000021222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036095 RMS 0.000014527 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Trust test= 1.21D+00 RLast= 6.48D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00664 0.00831 0.01520 0.02454 0.02526 Eigenvalues --- 0.03332 0.04344 0.04546 0.05469 0.06256 Eigenvalues --- 0.06483 0.06687 0.06852 0.06884 0.07393 Eigenvalues --- 0.07925 0.08069 0.08311 0.08359 0.08459 Eigenvalues --- 0.08896 0.09560 0.10054 0.15000 0.15017 Eigenvalues --- 0.15958 0.19353 0.22428 0.36436 0.36503 Eigenvalues --- 0.36698 0.36698 0.36698 0.36737 0.36737 Eigenvalues --- 0.36737 0.36768 0.41262 0.43917 0.46528 Eigenvalues --- 0.48327 0.516061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.07140279D-07. Quartic linear search produced a step of 0.25817. Iteration 1 RMS(Cart)= 0.00034785 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05372 0.00004 0.00000 0.00008 0.00007 2.05379 R2 2.05406 0.00002 -0.00002 0.00004 0.00002 2.05408 R3 4.17069 -0.00003 0.00043 -0.00083 -0.00040 4.17029 R4 2.63283 0.00000 -0.00002 0.00002 0.00000 2.63283 R5 2.05406 0.00002 -0.00002 0.00004 0.00002 2.05408 R6 2.05372 0.00004 0.00000 0.00008 0.00007 2.05379 R7 2.63283 0.00000 -0.00002 0.00002 0.00000 2.63283 R8 2.06182 0.00003 -0.00001 0.00007 0.00006 2.06188 R9 2.63283 0.00000 -0.00002 0.00002 0.00000 2.63283 R10 2.06182 0.00003 -0.00001 0.00007 0.00006 2.06188 R11 2.63283 0.00000 -0.00002 0.00002 0.00000 2.63283 R12 2.05372 0.00004 0.00000 0.00008 0.00007 2.05379 R13 2.05406 0.00002 -0.00002 0.00004 0.00002 2.05408 R14 4.17069 -0.00003 0.00043 -0.00083 -0.00040 4.17029 R15 2.05372 0.00004 0.00000 0.00008 0.00007 2.05379 R16 2.05406 0.00002 -0.00002 0.00004 0.00002 2.05408 A1 1.99718 -0.00001 0.00009 -0.00010 -0.00001 1.99717 A2 1.57924 0.00002 0.00006 0.00022 0.00029 1.57953 A3 2.07584 0.00000 0.00003 0.00000 0.00003 2.07586 A4 1.77991 -0.00002 -0.00041 -0.00004 -0.00046 1.77945 A5 2.08945 0.00001 0.00011 0.00000 0.00011 2.08957 A6 1.80647 -0.00001 -0.00009 0.00001 -0.00008 1.80639 A7 1.77991 -0.00002 -0.00041 -0.00004 -0.00046 1.77945 A8 1.57924 0.00002 0.00006 0.00022 0.00029 1.57953 A9 1.80647 -0.00001 -0.00009 0.00001 -0.00008 1.80639 A10 1.99718 -0.00001 0.00009 -0.00010 -0.00001 1.99717 A11 2.08945 0.00001 0.00011 0.00000 0.00011 2.08957 A12 2.07584 0.00000 0.00003 0.00000 0.00003 2.07586 A13 2.04466 -0.00001 0.00003 -0.00005 -0.00002 2.04464 A14 2.13405 0.00001 -0.00003 -0.00004 -0.00007 2.13398 A15 2.04466 -0.00001 0.00003 -0.00005 -0.00002 2.04464 A16 2.04466 -0.00001 0.00003 -0.00005 -0.00002 2.04464 A17 2.13405 0.00001 -0.00003 -0.00004 -0.00007 2.13398 A18 2.04466 -0.00001 0.00003 -0.00005 -0.00002 2.04464 A19 2.07584 0.00000 0.00003 0.00000 0.00003 2.07586 A20 2.08945 0.00001 0.00011 0.00000 0.00011 2.08957 A21 1.80647 -0.00001 -0.00009 0.00001 -0.00008 1.80639 A22 1.99718 -0.00001 0.00009 -0.00010 -0.00001 1.99717 A23 1.57924 0.00002 0.00006 0.00022 0.00029 1.57953 A24 1.77991 -0.00002 -0.00041 -0.00004 -0.00046 1.77945 A25 1.80647 -0.00001 -0.00009 0.00001 -0.00008 1.80639 A26 2.07584 0.00000 0.00003 0.00000 0.00003 2.07586 A27 2.08945 0.00001 0.00011 0.00000 0.00011 2.08957 A28 1.57924 0.00002 0.00006 0.00022 0.00029 1.57953 A29 1.77991 -0.00002 -0.00041 -0.00004 -0.00046 1.77945 A30 1.99718 -0.00001 0.00009 -0.00010 -0.00001 1.99717 D1 2.00931 0.00000 0.00007 -0.00005 0.00001 2.00933 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09398 0.00000 -0.00003 -0.00006 -0.00010 -2.09408 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.00931 0.00000 -0.00007 0.00005 -0.00001 -2.00933 D6 2.17989 0.00000 -0.00010 -0.00001 -0.00011 2.17978 D7 -2.17989 0.00000 0.00010 0.00001 0.00011 -2.17978 D8 2.09398 0.00000 0.00003 0.00006 0.00010 2.09408 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.92297 -0.00001 -0.00007 -0.00017 -0.00023 -2.92320 D11 0.59395 -0.00001 -0.00019 0.00028 0.00009 0.59404 D12 -0.31747 0.00001 0.00043 -0.00039 0.00004 -0.31743 D13 -3.08375 0.00001 0.00031 0.00005 0.00036 -3.08338 D14 1.64625 -0.00002 -0.00010 -0.00044 -0.00054 1.64571 D15 -1.12003 -0.00002 -0.00022 0.00000 -0.00021 -1.12024 D16 -1.64625 0.00002 0.00010 0.00044 0.00054 -1.64571 D17 1.12003 0.00002 0.00022 0.00000 0.00021 1.12024 D18 0.31747 -0.00001 -0.00043 0.00039 -0.00004 0.31743 D19 3.08375 -0.00001 -0.00031 -0.00005 -0.00036 3.08338 D20 2.92297 0.00001 0.00007 0.00017 0.00023 2.92320 D21 -0.59395 0.00001 0.00019 -0.00028 -0.00009 -0.59404 D22 0.59395 -0.00001 -0.00019 0.00028 0.00009 0.59404 D23 -3.08375 0.00001 0.00031 0.00005 0.00036 -3.08338 D24 -1.12003 -0.00002 -0.00022 0.00000 -0.00021 -1.12024 D25 -2.92297 -0.00001 -0.00007 -0.00017 -0.00023 -2.92320 D26 -0.31747 0.00001 0.00043 -0.00039 0.00004 -0.31743 D27 1.64625 -0.00002 -0.00010 -0.00044 -0.00054 1.64571 D28 1.12003 0.00002 0.00022 0.00000 0.00021 1.12024 D29 -0.59395 0.00001 0.00019 -0.00028 -0.00009 -0.59404 D30 3.08375 -0.00001 -0.00031 -0.00005 -0.00036 3.08338 D31 -1.64625 0.00002 0.00010 0.00044 0.00054 -1.64571 D32 2.92297 0.00001 0.00007 0.00017 0.00023 2.92320 D33 0.31747 -0.00001 -0.00043 0.00039 -0.00004 0.31743 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09398 0.00000 0.00003 0.00006 0.00010 2.09408 D36 -2.17989 0.00000 0.00010 0.00001 0.00011 -2.17978 D37 -2.09398 0.00000 -0.00003 -0.00006 -0.00010 -2.09408 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.00931 0.00000 0.00007 -0.00005 0.00001 2.00933 D40 2.17989 0.00000 -0.00010 -0.00001 -0.00011 2.17978 D41 -2.00931 0.00000 -0.00007 0.00005 -0.00001 -2.00933 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001396 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-9.037190D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 2.207 -DE/DX = 0.0 ! ! R4 R(1,9) 1.3932 -DE/DX = 0.0 ! ! R5 R(4,5) 1.087 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0868 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3932 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0911 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3932 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0911 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3932 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0868 -DE/DX = 0.0 ! ! R13 R(11,13) 1.087 -DE/DX = 0.0 ! ! R14 R(11,14) 2.207 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R16 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4299 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.4838 -DE/DX = 0.0 ! ! A3 A(2,1,9) 118.9367 -DE/DX = 0.0 ! ! A4 A(3,1,4) 101.9814 -DE/DX = 0.0 ! ! A5 A(3,1,9) 119.7169 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.5033 -DE/DX = 0.0 ! ! A7 A(1,4,5) 101.9814 -DE/DX = 0.0 ! ! A8 A(1,4,6) 90.4838 -DE/DX = 0.0 ! ! A9 A(1,4,7) 103.5033 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.4299 -DE/DX = 0.0 ! ! A11 A(5,4,7) 119.7169 -DE/DX = 0.0 ! ! A12 A(6,4,7) 118.9367 -DE/DX = 0.0 ! ! A13 A(4,7,8) 117.1506 -DE/DX = 0.0 ! ! A14 A(4,7,11) 122.272 -DE/DX = 0.0 ! ! A15 A(8,7,11) 117.1506 -DE/DX = 0.0 ! ! A16 A(1,9,10) 117.1506 -DE/DX = 0.0 ! ! A17 A(1,9,14) 122.272 -DE/DX = 0.0 ! ! A18 A(10,9,14) 117.1506 -DE/DX = 0.0 ! ! A19 A(7,11,12) 118.9367 -DE/DX = 0.0 ! ! A20 A(7,11,13) 119.7169 -DE/DX = 0.0 ! ! A21 A(7,11,14) 103.5033 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.4299 -DE/DX = 0.0 ! ! A23 A(12,11,14) 90.4838 -DE/DX = 0.0 ! ! A24 A(13,11,14) 101.9814 -DE/DX = 0.0 ! ! A25 A(9,14,11) 103.5033 -DE/DX = 0.0 ! ! A26 A(9,14,15) 118.9367 -DE/DX = 0.0 ! ! A27 A(9,14,16) 119.7169 -DE/DX = 0.0 ! ! A28 A(11,14,15) 90.4838 -DE/DX = 0.0 ! ! A29 A(11,14,16) 101.9814 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.4299 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.1252 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -119.9764 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -115.1252 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 124.8984 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -124.8984 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 119.9764 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -167.4736 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 34.0306 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -18.1899 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) -176.6857 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 94.323 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) -64.1728 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -94.323 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 64.1728 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 18.1899 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) 176.6857 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 167.4736 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) -34.0306 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 34.0306 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -176.6857 -DE/DX = 0.0 ! ! D24 D(4,7,11,14) -64.1728 -DE/DX = 0.0 ! ! D25 D(8,7,11,12) -167.4736 -DE/DX = 0.0 ! ! D26 D(8,7,11,13) -18.1899 -DE/DX = 0.0 ! ! D27 D(8,7,11,14) 94.323 -DE/DX = 0.0 ! ! D28 D(1,9,14,11) 64.1728 -DE/DX = 0.0 ! ! D29 D(1,9,14,15) -34.0306 -DE/DX = 0.0 ! ! D30 D(1,9,14,16) 176.6857 -DE/DX = 0.0 ! ! D31 D(10,9,14,11) -94.323 -DE/DX = 0.0 ! ! D32 D(10,9,14,15) 167.4736 -DE/DX = 0.0 ! ! D33 D(10,9,14,16) 18.1899 -DE/DX = 0.0 ! ! D34 D(7,11,14,9) 0.0 -DE/DX = 0.0 ! ! D35 D(7,11,14,15) 119.9764 -DE/DX = 0.0 ! ! D36 D(7,11,14,16) -124.8984 -DE/DX = 0.0 ! ! D37 D(12,11,14,9) -119.9764 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 0.0 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 115.1252 -DE/DX = 0.0 ! ! D40 D(13,11,14,9) 124.8984 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -115.1252 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020967 -0.029654 0.000024 2 1 0 0.021562 -0.011837 1.086660 3 1 0 1.010317 -0.046523 -0.449846 4 6 0 -0.470115 2.121383 -0.053613 5 1 0 0.418819 2.544356 -0.514451 6 1 0 -0.473604 2.157087 1.032577 7 6 0 -1.685683 2.160712 -0.733285 8 1 0 -1.648807 2.334583 -1.809779 9 6 0 -1.049827 -0.624461 -0.663835 10 1 0 -0.929548 -0.815913 -1.731220 11 6 0 -2.842543 1.575533 -0.223044 12 1 0 -3.001599 1.575443 0.852035 13 1 0 -3.755700 1.583878 -0.812582 14 6 0 -2.351460 -0.575504 -0.169407 15 1 0 -2.506433 -0.593481 0.906119 16 1 0 -3.164202 -1.007000 -0.747977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086782 0.000000 3 H 1.086960 1.827482 0.000000 4 C 2.207034 2.468319 2.654900 0.000000 5 H 2.654900 3.042284 2.658325 1.086960 0.000000 6 H 2.468319 2.225387 3.042284 1.086782 1.827482 7 C 2.871950 3.308603 3.495803 1.393235 2.150348 8 H 3.413672 4.084751 3.819689 2.125768 2.448869 9 C 1.393235 2.141825 2.150348 2.871950 3.495803 10 H 2.125768 3.080844 2.448869 3.413672 3.819689 11 C 3.290300 3.526778 4.186529 2.440302 3.414676 12 H 3.526778 3.422574 4.518975 2.743476 3.808587 13 H 4.186529 4.518975 5.050218 3.414676 4.293950 14 C 2.440302 2.743476 3.414676 3.290300 4.186529 15 H 2.743476 2.600320 3.808587 3.526778 4.518975 16 H 3.414676 3.808587 4.293950 4.186529 5.050218 6 7 8 9 10 6 H 0.000000 7 C 2.141825 0.000000 8 H 3.080844 1.091069 0.000000 9 C 3.308603 2.857679 3.229228 0.000000 10 H 4.084751 3.229228 3.232512 1.091069 0.000000 11 C 2.743476 1.393235 2.125768 2.871950 3.413672 12 H 2.600320 2.141825 3.080844 3.308603 4.084751 13 H 3.808587 2.150348 2.448869 3.495803 3.819689 14 C 3.526778 2.871950 3.413672 1.393235 2.125768 15 H 3.422574 3.308603 4.084751 2.141825 3.080844 16 H 4.518975 3.495803 3.819689 2.150348 2.448869 11 12 13 14 15 11 C 0.000000 12 H 1.086782 0.000000 13 H 1.086960 1.827482 0.000000 14 C 2.207034 2.468319 2.654900 0.000000 15 H 2.468319 2.225387 3.042284 1.086782 0.000000 16 H 2.654900 3.042284 2.658325 1.086960 1.827482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220151 1.103517 0.176957 2 1 0 -1.300160 1.112693 1.260751 3 1 0 -2.146975 1.329163 -0.344159 4 6 0 -1.220151 -1.103517 0.176957 5 1 0 -2.146975 -1.329163 -0.344159 6 1 0 -1.300160 -1.112693 1.260751 7 6 0 0.000000 -1.428839 -0.411688 8 1 0 0.000000 -1.616256 -1.486540 9 6 0 0.000000 1.428839 -0.411688 10 1 0 0.000000 1.616256 -1.486540 11 6 0 1.220151 -1.103517 0.176957 12 1 0 1.300160 -1.112693 1.260751 13 1 0 2.146975 -1.329163 -0.344159 14 6 0 1.220151 1.103517 0.176957 15 1 0 1.300160 1.112693 1.260751 16 1 0 2.146975 1.329163 -0.344159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424198 3.5657147 2.2797042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18442 -10.18442 -10.18442 -10.18441 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79546 -0.75760 -0.68436 -0.63891 Alpha occ. eigenvalues -- -0.56259 -0.52547 -0.47613 -0.44916 -0.43521 Alpha occ. eigenvalues -- -0.39885 -0.37904 -0.36756 -0.35436 -0.34033 Alpha occ. eigenvalues -- -0.33401 -0.22861 -0.21280 Alpha virt. eigenvalues -- 0.00180 0.00832 0.09666 0.11583 0.12932 Alpha virt. eigenvalues -- 0.13491 0.14028 0.17732 0.18749 0.19111 Alpha virt. eigenvalues -- 0.19577 0.23223 0.23472 0.26877 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48515 0.49955 0.54642 Alpha virt. eigenvalues -- 0.55107 0.55845 0.58268 0.60943 0.62010 Alpha virt. eigenvalues -- 0.64537 0.64813 0.67154 0.70469 0.72812 Alpha virt. eigenvalues -- 0.78201 0.79553 0.83968 0.85406 0.87106 Alpha virt. eigenvalues -- 0.87705 0.88170 0.89977 0.91143 0.92635 Alpha virt. eigenvalues -- 0.94176 0.95474 0.98044 1.01393 1.09286 Alpha virt. eigenvalues -- 1.13653 1.21509 1.21826 1.27810 1.42537 Alpha virt. eigenvalues -- 1.52991 1.53083 1.53211 1.60667 1.64482 Alpha virt. eigenvalues -- 1.73590 1.78208 1.81267 1.86679 1.89404 Alpha virt. eigenvalues -- 1.96347 2.01956 2.05461 2.05813 2.06393 Alpha virt. eigenvalues -- 2.07093 2.13679 2.17979 2.25895 2.25990 Alpha virt. eigenvalues -- 2.30121 2.31344 2.35455 2.50922 2.51915 Alpha virt. eigenvalues -- 2.56669 2.58137 2.76020 2.81149 2.85096 Alpha virt. eigenvalues -- 2.89333 4.11755 4.27092 4.29057 4.38710 Alpha virt. eigenvalues -- 4.42739 4.53538 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092526 0.370475 0.364836 0.107713 -0.007162 -0.013116 2 H 0.370475 0.575638 -0.041541 -0.013116 0.000861 -0.003862 3 H 0.364836 -0.041541 0.567528 -0.007162 -0.001468 0.000861 4 C 0.107713 -0.013116 -0.007162 5.092526 0.364836 0.370475 5 H -0.007162 0.000861 -0.001468 0.364836 0.567528 -0.041541 6 H -0.013116 -0.003862 0.000861 0.370475 -0.041541 0.575638 7 C -0.023272 -0.001343 0.000375 0.566528 -0.025873 -0.035408 8 H 0.000339 -0.000052 0.000054 -0.054237 -0.007040 0.005752 9 C 0.566528 -0.035408 -0.025873 -0.023272 0.000375 -0.001343 10 H -0.054237 0.005752 -0.007040 0.000339 0.000054 -0.000052 11 C -0.021169 0.001183 0.000206 -0.042812 0.005212 -0.008941 12 H 0.001183 -0.000174 -0.000008 -0.008941 -0.000054 0.005001 13 H 0.000206 -0.000008 -0.000002 0.005212 -0.000208 -0.000054 14 C -0.042812 -0.008941 0.005212 -0.021169 0.000206 0.001183 15 H -0.008941 0.005001 -0.000054 0.001183 -0.000008 -0.000174 16 H 0.005212 -0.000054 -0.000208 0.000206 -0.000002 -0.000008 7 8 9 10 11 12 1 C -0.023272 0.000339 0.566528 -0.054237 -0.021169 0.001183 2 H -0.001343 -0.000052 -0.035408 0.005752 0.001183 -0.000174 3 H 0.000375 0.000054 -0.025873 -0.007040 0.000206 -0.000008 4 C 0.566528 -0.054237 -0.023272 0.000339 -0.042812 -0.008941 5 H -0.025873 -0.007040 0.000375 0.000054 0.005212 -0.000054 6 H -0.035408 0.005752 -0.001343 -0.000052 -0.008941 0.005001 7 C 4.723699 0.377106 -0.041488 -0.001126 0.566528 -0.035408 8 H 0.377106 0.617621 -0.001126 -0.000315 -0.054237 0.005752 9 C -0.041488 -0.001126 4.723699 0.377106 -0.023272 -0.001343 10 H -0.001126 -0.000315 0.377106 0.617621 0.000339 -0.000052 11 C 0.566528 -0.054237 -0.023272 0.000339 5.092526 0.370475 12 H -0.035408 0.005752 -0.001343 -0.000052 0.370475 0.575638 13 H -0.025873 -0.007040 0.000375 0.000054 0.364836 -0.041541 14 C -0.023272 0.000339 0.566528 -0.054237 0.107713 -0.013116 15 H -0.001343 -0.000052 -0.035408 0.005752 -0.013116 -0.003862 16 H 0.000375 0.000054 -0.025873 -0.007040 -0.007162 0.000861 13 14 15 16 1 C 0.000206 -0.042812 -0.008941 0.005212 2 H -0.000008 -0.008941 0.005001 -0.000054 3 H -0.000002 0.005212 -0.000054 -0.000208 4 C 0.005212 -0.021169 0.001183 0.000206 5 H -0.000208 0.000206 -0.000008 -0.000002 6 H -0.000054 0.001183 -0.000174 -0.000008 7 C -0.025873 -0.023272 -0.001343 0.000375 8 H -0.007040 0.000339 -0.000052 0.000054 9 C 0.000375 0.566528 -0.035408 -0.025873 10 H 0.000054 -0.054237 0.005752 -0.007040 11 C 0.364836 0.107713 -0.013116 -0.007162 12 H -0.041541 -0.013116 -0.003862 0.000861 13 H 0.567528 -0.007162 0.000861 -0.001468 14 C -0.007162 5.092526 0.370475 0.364836 15 H 0.000861 0.370475 0.575638 -0.041541 16 H -0.001468 0.364836 -0.041541 0.567528 Mulliken atomic charges: 1 1 C -0.338309 2 H 0.145587 3 H 0.144283 4 C -0.338309 5 H 0.144283 6 H 0.145587 7 C -0.020204 8 H 0.117081 9 C -0.020204 10 H 0.117081 11 C -0.338309 12 H 0.145587 13 H 0.144283 14 C -0.338309 15 H 0.145587 16 H 0.144283 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048438 2 H 0.000000 3 H 0.000000 4 C -0.048438 5 H 0.000000 6 H 0.000000 7 C 0.096877 8 H 0.000000 9 C 0.096877 10 H 0.000000 11 C -0.048438 12 H 0.000000 13 H 0.000000 14 C -0.048438 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 605.6476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5703 YY= -42.4765 ZZ= -35.6122 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3160 YY= -4.5902 ZZ= 2.2742 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2155 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5446 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5432 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1311 YYYY= -436.2825 ZZZZ= -94.8108 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4858 XXZZ= -70.2630 YYZZ= -79.0337 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251324826783D+02 E-N=-9.924126774892D+02 KE= 2.321697208973D+02 Symmetry A1 KE= 7.471377029995D+01 Symmetry A2 KE= 3.981796279310D+01 Symmetry B1 KE= 4.133589363950D+01 Symmetry B2 KE= 7.630209416477D+01 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 H,4,B5,1,A4,3,D3,0 C,4,B6,1,A5,3,D4,0 H,7,B7,4,A6,1,D5,0 C,1,B8,4,A7,7,D6,0 H,9,B9,1,A8,4,D7,0 C,7,B10,4,A9,1,D8,0 H,11,B11,7,A10,4,D9,0 H,11,B12,7,A11,4,D10,0 C,9,B13,1,A12,4,D11,0 H,14,B14,9,A13,1,D12,0 H,14,B15,9,A14,1,D13,0 Variables: B1=1.08678224 B2=1.08695952 B3=2.20703424 B4=1.08695952 B5=1.08678224 B6=1.39323548 B7=1.0910689 B8=1.39323548 B9=1.0910689 B10=1.39323548 B11=1.08678224 B12=1.08695952 B13=1.39323548 B14=1.08678224 B15=1.08695952 A1=114.42994741 A2=101.98135257 A3=101.98135257 A4=90.48378872 A5=103.50328949 A6=117.15063193 A7=103.50328949 A8=117.15063193 A9=122.27195622 A10=118.93669247 A11=119.71688459 A12=122.27195622 A13=118.93669247 A14=119.71688459 D1=96.07786186 D2=0. D3=-115.12520711 D4=124.89836007 D5=-94.32304434 D6=0. D7=94.32304434 D8=64.17281159 D9=34.03056452 D10=-176.68571795 D11=-64.17281159 D12=-34.03056452 D13=176.68571795 1\1\GINC-CH-135-02\FOpt\RB3LYP\6-31G(d)\C6H10\CONDOR_JOB\24-Feb-2009\0 \\# opt freq rb3lyp/6-31g(d) geom=connectivity\\QST2 Boat B3LYP/6-31G( d)\\0,1\C,0.0209670235,-0.029653841,0.0000244077\H,0.0215617415,-0.011 8374145,1.0866604369\H,1.0103168014,-0.0465225039,-0.4498460983\C,-0.4 701153109,2.1213834267,-0.053612949\H,0.418818677,2.5443556855,-0.5144 511423\H,-0.4736042166,2.1570869286,1.0325770557\C,-1.6856828478,2.160 7121545,-0.7332848704\H,-1.6488074226,2.3345834216,-1.8097793308\C,-1. 049827085,-0.6244612205,-0.6638349637\H,-0.929548315,-0.8159130168,-1. 7312198825\C,-2.8425427668,1.5755327872,-0.2230443955\H,-3.001599161,1 .5754431554,0.8520354593\H,-3.7557001023,1.5838779522,-0.8125823891\C, -2.3514604324,-0.5755044805,-0.1694070389\H,-2.5064332029,-0.593481187 7,0.9061188405\H,-3.1642019778,-1.0070002372,-0.7479773451\\Version=EM 64L-G03RevE.01\State=1-A1\HF=-234.5430929\RMSD=4.261e-09\RMSF=2.122e-0 5\Thermal=0.\Dipole=-0.0017642,0.0001974,0.0240673\PG=C02V [SGV(C2H2), X(C4H8)]\\@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 4 minutes 31.1 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 24 19:12:30 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ------------------------ QST2 Boat B3LYP/6-31G(d) ------------------------ Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0209670235,-0.029653841,0.0000244077 H,0,0.0215617415,-0.0118374145,1.0866604369 H,0,1.0103168014,-0.0465225039,-0.4498460983 C,0,-0.4701153109,2.1213834267,-0.053612949 H,0,0.418818677,2.5443556855,-0.5144511423 H,0,-0.4736042166,2.1570869286,1.0325770557 C,0,-1.6856828478,2.1607121545,-0.7332848704 H,0,-1.6488074226,2.3345834216,-1.8097793308 C,0,-1.049827085,-0.6244612205,-0.6638349637 H,0,-0.929548315,-0.8159130168,-1.7312198825 C,0,-2.8425427668,1.5755327872,-0.2230443955 H,0,-3.001599161,1.5754431554,0.8520354593 H,0,-3.7557001023,1.5838779522,-0.8125823891 C,0,-2.3514604324,-0.5755044805,-0.1694070389 H,0,-2.5064332029,-0.5934811877,0.9061188405 H,0,-3.1642019778,-1.0070002372,-0.7479773451 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.087 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.207 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.087 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0868 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3932 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0911 calculate D2E/DX2 analytically ! ! R9 R(7,11) 1.3932 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0911 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.3932 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.087 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.207 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.4299 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.4838 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 118.9367 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 101.9814 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 119.7169 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 103.5033 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 101.9814 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 90.4838 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 103.5033 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.4299 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 119.7169 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 118.9367 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 117.1506 calculate D2E/DX2 analytically ! ! A14 A(4,7,11) 122.272 calculate D2E/DX2 analytically ! ! A15 A(8,7,11) 117.1506 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 117.1506 calculate D2E/DX2 analytically ! ! A17 A(1,9,14) 122.272 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 117.1506 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 118.9367 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 119.7169 calculate D2E/DX2 analytically ! ! A21 A(7,11,14) 103.5033 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.4299 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 90.4838 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 101.9814 calculate D2E/DX2 analytically ! ! A25 A(9,14,11) 103.5033 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 118.9367 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 119.7169 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 90.4838 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 101.9814 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.4299 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 115.1252 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -119.9764 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -115.1252 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) 124.8984 calculate D2E/DX2 analytically ! ! D7 D(9,1,4,5) -124.8984 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,6) 119.9764 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -167.4736 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,14) 34.0306 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,10) -18.1899 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,14) -176.6857 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,10) 94.323 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,14) -64.1728 calculate D2E/DX2 analytically ! ! D16 D(1,4,7,8) -94.323 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,11) 64.1728 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,8) 18.1899 calculate D2E/DX2 analytically ! ! D19 D(5,4,7,11) 176.6857 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,8) 167.4736 calculate D2E/DX2 analytically ! ! D21 D(6,4,7,11) -34.0306 calculate D2E/DX2 analytically ! ! D22 D(4,7,11,12) 34.0306 calculate D2E/DX2 analytically ! ! D23 D(4,7,11,13) -176.6857 calculate D2E/DX2 analytically ! ! D24 D(4,7,11,14) -64.1728 calculate D2E/DX2 analytically ! ! D25 D(8,7,11,12) -167.4736 calculate D2E/DX2 analytically ! ! D26 D(8,7,11,13) -18.1899 calculate D2E/DX2 analytically ! ! D27 D(8,7,11,14) 94.323 calculate D2E/DX2 analytically ! ! D28 D(1,9,14,11) 64.1728 calculate D2E/DX2 analytically ! ! D29 D(1,9,14,15) -34.0306 calculate D2E/DX2 analytically ! ! D30 D(1,9,14,16) 176.6857 calculate D2E/DX2 analytically ! ! D31 D(10,9,14,11) -94.323 calculate D2E/DX2 analytically ! ! D32 D(10,9,14,15) 167.4736 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,16) 18.1899 calculate D2E/DX2 analytically ! ! D34 D(7,11,14,9) 0.0 calculate D2E/DX2 analytically ! ! D35 D(7,11,14,15) 119.9764 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,16) -124.8984 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,9) -119.9764 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 115.1252 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,9) 124.8984 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -115.1252 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020967 -0.029654 0.000024 2 1 0 0.021562 -0.011837 1.086660 3 1 0 1.010317 -0.046523 -0.449846 4 6 0 -0.470115 2.121383 -0.053613 5 1 0 0.418819 2.544356 -0.514451 6 1 0 -0.473604 2.157087 1.032577 7 6 0 -1.685683 2.160712 -0.733285 8 1 0 -1.648807 2.334583 -1.809779 9 6 0 -1.049827 -0.624461 -0.663835 10 1 0 -0.929548 -0.815913 -1.731220 11 6 0 -2.842543 1.575533 -0.223044 12 1 0 -3.001599 1.575443 0.852035 13 1 0 -3.755700 1.583878 -0.812582 14 6 0 -2.351460 -0.575504 -0.169407 15 1 0 -2.506433 -0.593481 0.906119 16 1 0 -3.164202 -1.007000 -0.747977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086782 0.000000 3 H 1.086960 1.827482 0.000000 4 C 2.207034 2.468319 2.654900 0.000000 5 H 2.654900 3.042284 2.658325 1.086960 0.000000 6 H 2.468319 2.225387 3.042284 1.086782 1.827482 7 C 2.871950 3.308603 3.495803 1.393235 2.150348 8 H 3.413672 4.084751 3.819689 2.125768 2.448869 9 C 1.393235 2.141825 2.150348 2.871950 3.495803 10 H 2.125768 3.080844 2.448869 3.413672 3.819689 11 C 3.290300 3.526778 4.186529 2.440302 3.414676 12 H 3.526778 3.422574 4.518975 2.743476 3.808587 13 H 4.186529 4.518975 5.050218 3.414676 4.293950 14 C 2.440302 2.743476 3.414676 3.290300 4.186529 15 H 2.743476 2.600320 3.808587 3.526778 4.518975 16 H 3.414676 3.808587 4.293950 4.186529 5.050218 6 7 8 9 10 6 H 0.000000 7 C 2.141825 0.000000 8 H 3.080844 1.091069 0.000000 9 C 3.308603 2.857679 3.229228 0.000000 10 H 4.084751 3.229228 3.232512 1.091069 0.000000 11 C 2.743476 1.393235 2.125768 2.871950 3.413672 12 H 2.600320 2.141825 3.080844 3.308603 4.084751 13 H 3.808587 2.150348 2.448869 3.495803 3.819689 14 C 3.526778 2.871950 3.413672 1.393235 2.125768 15 H 3.422574 3.308603 4.084751 2.141825 3.080844 16 H 4.518975 3.495803 3.819689 2.150348 2.448869 11 12 13 14 15 11 C 0.000000 12 H 1.086782 0.000000 13 H 1.086960 1.827482 0.000000 14 C 2.207034 2.468319 2.654900 0.000000 15 H 2.468319 2.225387 3.042284 1.086782 0.000000 16 H 2.654900 3.042284 2.658325 1.086960 1.827482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220151 1.103517 0.176957 2 1 0 -1.300160 1.112693 1.260751 3 1 0 -2.146975 1.329163 -0.344159 4 6 0 -1.220151 -1.103517 0.176957 5 1 0 -2.146975 -1.329163 -0.344159 6 1 0 -1.300160 -1.112693 1.260751 7 6 0 0.000000 -1.428839 -0.411688 8 1 0 0.000000 -1.616256 -1.486540 9 6 0 0.000000 1.428839 -0.411688 10 1 0 0.000000 1.616256 -1.486540 11 6 0 1.220151 -1.103517 0.176957 12 1 0 1.300160 -1.112693 1.260751 13 1 0 2.146975 -1.329163 -0.344159 14 6 0 1.220151 1.103517 0.176957 15 1 0 1.300160 1.112693 1.260751 16 1 0 2.146975 1.329163 -0.344159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424198 3.5657147 2.2797042 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1324826783 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the checkpoint file: chk.chk Initial guess orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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= 20583404. SCF Done: E(RB+HF-LYP) = -234.543092949 A.U. after 1 cycles Convg = 0.1032D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 19460243. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 9 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.17D-15 Conv= 1.00D-12. Inverted reduced A of dimension 121 with in-core refinement. Isotropic polarizability for W= 0.000000 69.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18442 -10.18442 -10.18442 -10.18441 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79546 -0.75760 -0.68436 -0.63891 Alpha occ. eigenvalues -- -0.56259 -0.52547 -0.47613 -0.44916 -0.43521 Alpha occ. eigenvalues -- -0.39885 -0.37904 -0.36756 -0.35436 -0.34033 Alpha occ. eigenvalues -- -0.33401 -0.22861 -0.21280 Alpha virt. eigenvalues -- 0.00180 0.00832 0.09666 0.11583 0.12932 Alpha virt. eigenvalues -- 0.13491 0.14028 0.17732 0.18749 0.19111 Alpha virt. eigenvalues -- 0.19577 0.23223 0.23472 0.26877 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48515 0.49955 0.54642 Alpha virt. eigenvalues -- 0.55107 0.55845 0.58268 0.60943 0.62010 Alpha virt. eigenvalues -- 0.64537 0.64813 0.67154 0.70469 0.72812 Alpha virt. eigenvalues -- 0.78201 0.79553 0.83968 0.85406 0.87106 Alpha virt. eigenvalues -- 0.87705 0.88170 0.89977 0.91143 0.92635 Alpha virt. eigenvalues -- 0.94176 0.95474 0.98044 1.01393 1.09286 Alpha virt. eigenvalues -- 1.13653 1.21509 1.21826 1.27810 1.42537 Alpha virt. eigenvalues -- 1.52991 1.53083 1.53211 1.60667 1.64482 Alpha virt. eigenvalues -- 1.73590 1.78208 1.81267 1.86679 1.89404 Alpha virt. eigenvalues -- 1.96347 2.01956 2.05461 2.05813 2.06393 Alpha virt. eigenvalues -- 2.07093 2.13679 2.17979 2.25895 2.25990 Alpha virt. eigenvalues -- 2.30121 2.31344 2.35455 2.50922 2.51915 Alpha virt. eigenvalues -- 2.56669 2.58137 2.76020 2.81149 2.85096 Alpha virt. eigenvalues -- 2.89333 4.11755 4.27092 4.29057 4.38710 Alpha virt. eigenvalues -- 4.42739 4.53538 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092526 0.370475 0.364836 0.107713 -0.007162 -0.013116 2 H 0.370475 0.575638 -0.041541 -0.013116 0.000861 -0.003862 3 H 0.364836 -0.041541 0.567528 -0.007162 -0.001468 0.000861 4 C 0.107713 -0.013116 -0.007162 5.092526 0.364836 0.370475 5 H -0.007162 0.000861 -0.001468 0.364836 0.567528 -0.041541 6 H -0.013116 -0.003862 0.000861 0.370475 -0.041541 0.575638 7 C -0.023272 -0.001343 0.000375 0.566528 -0.025873 -0.035408 8 H 0.000339 -0.000052 0.000054 -0.054237 -0.007040 0.005752 9 C 0.566528 -0.035408 -0.025873 -0.023272 0.000375 -0.001343 10 H -0.054237 0.005752 -0.007040 0.000339 0.000054 -0.000052 11 C -0.021169 0.001183 0.000206 -0.042812 0.005212 -0.008941 12 H 0.001183 -0.000174 -0.000008 -0.008941 -0.000054 0.005001 13 H 0.000206 -0.000008 -0.000002 0.005212 -0.000208 -0.000054 14 C -0.042812 -0.008941 0.005212 -0.021169 0.000206 0.001183 15 H -0.008941 0.005001 -0.000054 0.001183 -0.000008 -0.000174 16 H 0.005212 -0.000054 -0.000208 0.000206 -0.000002 -0.000008 7 8 9 10 11 12 1 C -0.023272 0.000339 0.566528 -0.054237 -0.021169 0.001183 2 H -0.001343 -0.000052 -0.035408 0.005752 0.001183 -0.000174 3 H 0.000375 0.000054 -0.025873 -0.007040 0.000206 -0.000008 4 C 0.566528 -0.054237 -0.023272 0.000339 -0.042812 -0.008941 5 H -0.025873 -0.007040 0.000375 0.000054 0.005212 -0.000054 6 H -0.035408 0.005752 -0.001343 -0.000052 -0.008941 0.005001 7 C 4.723699 0.377106 -0.041488 -0.001126 0.566528 -0.035408 8 H 0.377106 0.617621 -0.001126 -0.000315 -0.054237 0.005752 9 C -0.041488 -0.001126 4.723699 0.377106 -0.023272 -0.001343 10 H -0.001126 -0.000315 0.377106 0.617621 0.000339 -0.000052 11 C 0.566528 -0.054237 -0.023272 0.000339 5.092526 0.370475 12 H -0.035408 0.005752 -0.001343 -0.000052 0.370475 0.575638 13 H -0.025873 -0.007040 0.000375 0.000054 0.364836 -0.041541 14 C -0.023272 0.000339 0.566528 -0.054237 0.107713 -0.013116 15 H -0.001343 -0.000052 -0.035408 0.005752 -0.013116 -0.003862 16 H 0.000375 0.000054 -0.025873 -0.007040 -0.007162 0.000861 13 14 15 16 1 C 0.000206 -0.042812 -0.008941 0.005212 2 H -0.000008 -0.008941 0.005001 -0.000054 3 H -0.000002 0.005212 -0.000054 -0.000208 4 C 0.005212 -0.021169 0.001183 0.000206 5 H -0.000208 0.000206 -0.000008 -0.000002 6 H -0.000054 0.001183 -0.000174 -0.000008 7 C -0.025873 -0.023272 -0.001343 0.000375 8 H -0.007040 0.000339 -0.000052 0.000054 9 C 0.000375 0.566528 -0.035408 -0.025873 10 H 0.000054 -0.054237 0.005752 -0.007040 11 C 0.364836 0.107713 -0.013116 -0.007162 12 H -0.041541 -0.013116 -0.003862 0.000861 13 H 0.567528 -0.007162 0.000861 -0.001468 14 C -0.007162 5.092526 0.370475 0.364836 15 H 0.000861 0.370475 0.575638 -0.041541 16 H -0.001468 0.364836 -0.041541 0.567528 Mulliken atomic charges: 1 1 C -0.338309 2 H 0.145587 3 H 0.144283 4 C -0.338309 5 H 0.144283 6 H 0.145587 7 C -0.020204 8 H 0.117081 9 C -0.020204 10 H 0.117081 11 C -0.338309 12 H 0.145587 13 H 0.144283 14 C -0.338309 15 H 0.145587 16 H 0.144283 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048438 2 H 0.000000 3 H 0.000000 4 C -0.048438 5 H 0.000000 6 H 0.000000 7 C 0.096877 8 H 0.000000 9 C 0.096877 10 H 0.000000 11 C -0.048438 12 H 0.000000 13 H 0.000000 14 C -0.048438 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.081390 2 H -0.013921 3 H -0.008571 4 C 0.081390 5 H -0.008571 6 H -0.013921 7 C -0.121951 8 H 0.004156 9 C -0.121951 10 H 0.004156 11 C 0.081389 12 H -0.013921 13 H -0.008571 14 C 0.081390 15 H -0.013921 16 H -0.008571 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058898 2 H 0.000000 3 H 0.000000 4 C 0.058898 5 H 0.000000 6 H 0.000000 7 C -0.117796 8 H 0.000000 9 C -0.117796 10 H 0.000000 11 C 0.058898 12 H 0.000000 13 H 0.000000 14 C 0.058898 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.6476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5703 YY= -42.4765 ZZ= -35.6122 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3160 YY= -4.5902 ZZ= 2.2742 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2155 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5446 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5432 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1311 YYYY= -436.2825 ZZZZ= -94.8108 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4858 XXZZ= -70.2630 YYZZ= -79.0337 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251324826783D+02 E-N=-9.924126777259D+02 KE= 2.321697209422D+02 Symmetry A1 KE= 7.471377029845D+01 Symmetry A2 KE= 3.981796280645D+01 Symmetry B1 KE= 4.133589365348D+01 Symmetry B2 KE= 7.630209418378D+01 Exact polarizability: 80.966 0.000 72.828 0.000 0.000 55.233 Approx polarizability: 140.166 0.000 124.934 0.000 0.000 81.644 Full mass-weighted force constant matrix: Low frequencies --- -530.3358 -11.0347 -0.0012 -0.0011 -0.0011 15.2647 Low frequencies --- 17.7648 135.3197 261.4486 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.2106322 4.5705669 0.5195265 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 B1 A2 A1 Frequencies -- -530.3358 135.2650 261.4486 Red. masses -- 9.1443 2.2433 6.7601 Frc consts -- 1.5153 0.0242 0.2723 IR Inten -- 0.3359 0.0000 0.2848 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.43 -0.01 0.04 -0.01 0.16 0.01 -0.35 -0.01 2 1 0.03 -0.15 -0.02 0.22 -0.11 0.17 -0.02 -0.13 -0.01 3 1 -0.01 0.20 -0.02 -0.04 0.04 0.33 0.02 -0.28 -0.01 4 6 0.03 -0.43 -0.01 -0.04 -0.01 -0.16 0.01 0.35 -0.01 5 1 -0.01 -0.20 -0.02 0.04 0.04 -0.33 0.02 0.28 -0.01 6 1 0.03 0.15 -0.02 -0.22 -0.11 -0.17 -0.02 0.13 -0.01 7 6 -0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.14 0.03 8 1 -0.02 0.00 0.00 0.19 0.00 0.00 0.00 0.20 0.01 9 6 -0.06 0.00 0.00 -0.04 0.00 0.00 0.00 -0.14 0.03 10 1 -0.02 0.00 0.00 -0.19 0.00 0.00 0.00 -0.20 0.01 11 6 0.03 0.43 0.01 -0.04 0.01 0.16 -0.01 0.35 -0.01 12 1 0.03 -0.15 0.02 -0.22 0.11 0.17 0.02 0.13 -0.01 13 1 -0.01 0.20 0.02 0.04 -0.04 0.33 -0.02 0.28 -0.01 14 6 0.03 -0.43 0.01 0.04 0.01 -0.16 -0.01 -0.35 -0.01 15 1 0.03 0.15 0.02 0.22 0.11 -0.17 0.02 -0.13 -0.01 16 1 -0.01 -0.20 0.02 -0.04 -0.04 -0.33 -0.02 -0.28 -0.01 4 5 6 A2 B2 B2 Frequencies -- 339.2018 384.8632 401.3985 Red. masses -- 4.4910 2.0925 1.7246 Frc consts -- 0.3044 0.1826 0.1637 IR Inten -- 0.0000 6.2727 1.9979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.21 0.05 0.00 -0.07 -0.09 0.09 -0.01 0.03 2 1 -0.16 0.21 0.05 -0.05 -0.25 -0.09 0.37 -0.08 0.05 3 1 -0.15 0.24 0.04 0.00 -0.02 -0.08 -0.04 0.02 0.28 4 6 0.16 0.21 -0.05 0.00 -0.07 0.09 -0.09 -0.01 -0.03 5 1 0.15 0.24 -0.04 0.00 -0.02 0.08 0.04 0.02 -0.28 6 1 0.16 0.21 -0.05 0.05 -0.25 0.09 -0.37 -0.08 -0.05 7 6 0.13 0.00 0.00 0.00 0.15 -0.01 0.00 0.03 0.12 8 1 0.17 0.00 0.00 0.00 0.53 -0.08 0.00 0.11 0.10 9 6 -0.13 0.00 0.00 0.00 0.15 0.01 0.00 0.03 -0.12 10 1 -0.17 0.00 0.00 0.00 0.53 0.08 0.00 0.11 -0.10 11 6 0.16 -0.21 0.05 0.00 -0.07 0.09 0.09 -0.01 -0.03 12 1 0.16 -0.21 0.05 -0.05 -0.25 0.09 0.37 -0.08 -0.05 13 1 0.15 -0.24 0.04 0.00 -0.02 0.08 -0.04 0.02 -0.28 14 6 -0.16 -0.21 -0.05 0.00 -0.07 -0.09 -0.09 -0.01 0.03 15 1 -0.16 -0.21 -0.05 0.05 -0.25 -0.09 -0.37 -0.08 0.05 16 1 -0.15 -0.24 -0.04 0.00 -0.02 -0.08 0.04 0.02 0.28 7 8 9 A1 A1 A1 Frequencies -- 403.8301 436.9866 747.0512 Red. masses -- 2.0925 1.8397 1.4069 Frc consts -- 0.2011 0.2070 0.4626 IR Inten -- 0.1530 0.0665 0.0149 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.05 0.09 -0.03 0.02 0.03 0.00 0.01 2 1 0.19 0.17 0.06 0.32 -0.11 0.04 -0.08 0.22 0.01 3 1 -0.02 -0.07 0.12 -0.03 0.01 0.25 0.02 -0.38 -0.13 4 6 0.04 -0.04 0.05 0.09 0.03 0.02 0.03 0.00 0.01 5 1 -0.02 0.07 0.12 -0.03 -0.01 0.25 0.02 0.38 -0.13 6 1 0.19 -0.17 0.06 0.32 0.11 0.04 -0.08 -0.22 0.01 7 6 0.00 0.16 -0.12 0.00 -0.11 -0.08 0.00 -0.13 0.00 8 1 0.00 0.49 -0.17 0.00 -0.30 -0.05 0.00 0.23 -0.06 9 6 0.00 -0.16 -0.12 0.00 0.11 -0.08 0.00 0.13 0.00 10 1 0.00 -0.49 -0.17 0.00 0.30 -0.05 0.00 -0.23 -0.06 11 6 -0.04 -0.04 0.05 -0.09 0.03 0.02 -0.03 0.00 0.01 12 1 -0.19 -0.17 0.06 -0.32 0.11 0.04 0.08 -0.22 0.01 13 1 0.02 0.07 0.12 0.03 -0.01 0.25 -0.02 0.38 -0.13 14 6 -0.04 0.04 0.05 -0.09 -0.03 0.02 -0.03 0.00 0.01 15 1 -0.19 0.17 0.06 -0.32 -0.11 0.04 0.08 0.22 0.01 16 1 0.02 -0.07 0.12 0.03 0.01 0.25 -0.02 -0.38 -0.13 10 11 12 B2 B1 B1 Frequencies -- 769.0964 782.8788 831.4528 Red. masses -- 1.4514 1.1067 1.0965 Frc consts -- 0.5058 0.3996 0.4466 IR Inten -- 39.6001 1.7102 23.3882 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 -0.01 -0.02 -0.04 -0.03 0.00 0.02 2 1 -0.03 0.14 0.02 0.19 -0.30 -0.03 -0.05 0.30 0.02 3 1 -0.01 -0.39 -0.06 -0.07 0.28 0.19 0.06 0.38 0.02 4 6 -0.03 -0.03 -0.02 -0.01 0.02 -0.04 -0.03 0.00 0.02 5 1 0.01 -0.39 0.06 -0.07 -0.28 0.19 0.06 -0.38 0.02 6 1 0.03 0.14 -0.02 0.19 0.30 -0.03 -0.05 -0.30 0.02 7 6 0.00 0.13 -0.01 -0.01 0.00 0.00 0.05 0.00 0.00 8 1 0.00 -0.35 0.08 0.05 0.00 0.00 0.07 0.00 0.00 9 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.05 0.00 0.00 10 1 0.00 -0.35 -0.08 0.05 0.00 0.00 0.07 0.00 0.00 11 6 0.03 -0.03 -0.02 -0.01 -0.02 0.04 -0.03 0.00 -0.02 12 1 -0.03 0.14 -0.02 0.19 -0.30 0.03 -0.05 0.30 -0.02 13 1 -0.01 -0.39 0.06 -0.07 0.28 -0.19 0.06 0.38 -0.02 14 6 -0.03 -0.03 0.02 -0.01 0.02 0.04 -0.03 0.00 -0.02 15 1 0.03 0.14 0.02 0.19 0.30 0.03 -0.05 -0.30 -0.02 16 1 0.01 -0.39 -0.06 -0.07 -0.28 -0.19 0.06 -0.38 -0.02 13 14 15 A2 A2 A1 Frequencies -- 864.6264 960.5127 981.7019 Red. masses -- 1.1888 1.0637 1.2359 Frc consts -- 0.5236 0.5782 0.7018 IR Inten -- 0.0000 0.0000 2.4304 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.06 0.01 -0.01 0.03 0.02 0.04 0.01 2 1 -0.16 0.29 0.05 -0.28 -0.22 0.01 -0.02 -0.28 0.00 3 1 0.08 -0.30 -0.17 0.17 0.20 -0.16 -0.02 -0.35 -0.07 4 6 -0.02 0.00 -0.06 -0.01 -0.01 -0.03 0.02 -0.04 0.01 5 1 -0.08 -0.30 0.17 -0.17 0.20 0.16 -0.02 0.35 -0.07 6 1 0.16 0.29 -0.05 0.28 -0.22 -0.01 -0.02 0.28 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 -0.01 8 1 0.11 0.00 0.00 0.22 0.00 0.00 0.00 -0.28 0.06 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 -0.01 10 1 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.28 0.06 11 6 -0.02 0.00 0.06 -0.01 0.01 0.03 -0.02 -0.04 0.01 12 1 0.16 -0.29 0.05 0.28 0.22 0.01 0.02 0.28 0.00 13 1 -0.08 0.30 -0.17 -0.17 -0.20 -0.16 0.02 0.35 -0.07 14 6 0.02 0.00 -0.06 0.01 0.01 -0.03 -0.02 0.04 0.01 15 1 -0.16 -0.29 -0.05 -0.28 0.22 -0.01 0.02 -0.28 0.00 16 1 0.08 0.30 0.17 0.17 -0.20 0.16 0.02 -0.35 -0.07 16 17 18 B1 B2 A2 Frequencies -- 989.2650 1012.8409 1019.8880 Red. masses -- 1.0831 1.3883 1.2414 Frc consts -- 0.6245 0.8391 0.7608 IR Inten -- 0.0924 0.2596 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.03 -0.04 0.07 0.01 -0.01 -0.07 0.00 2 1 0.27 0.24 -0.01 -0.01 -0.25 0.01 0.01 0.36 0.01 3 1 -0.17 -0.16 0.16 -0.15 -0.37 0.03 0.07 0.33 0.03 4 6 -0.02 -0.01 -0.03 0.04 0.07 -0.01 0.01 -0.07 0.00 5 1 -0.17 0.16 0.16 0.15 -0.37 -0.03 -0.07 0.33 -0.03 6 1 0.27 -0.24 -0.01 0.01 -0.25 -0.01 -0.01 0.36 -0.01 7 6 0.00 0.00 0.00 0.00 -0.05 0.04 0.01 0.00 0.00 8 1 0.27 0.00 0.00 0.00 0.20 -0.01 0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.01 0.00 0.00 10 1 0.27 0.00 0.00 0.00 0.20 0.01 -0.01 0.00 0.00 11 6 -0.02 0.01 0.03 -0.04 0.07 -0.01 0.01 0.07 0.00 12 1 0.27 0.24 0.01 -0.01 -0.25 -0.01 -0.01 -0.36 0.01 13 1 -0.17 -0.16 -0.16 -0.15 -0.37 -0.03 -0.07 -0.33 0.03 14 6 -0.02 -0.01 0.03 0.04 0.07 0.01 -0.01 0.07 0.00 15 1 0.27 -0.24 0.01 0.01 -0.25 0.01 0.01 -0.36 -0.01 16 1 -0.17 0.16 -0.16 0.15 -0.37 0.03 0.07 -0.33 -0.03 19 20 21 A1 B2 A1 Frequencies -- 1037.2657 1040.5847 1079.8707 Red. masses -- 1.4347 1.4128 1.3476 Frc consts -- 0.9094 0.9014 0.9259 IR Inten -- 0.1697 42.6614 0.0356 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.02 0.08 0.01 0.03 0.08 0.01 -0.01 2 1 -0.08 0.24 0.00 -0.07 0.20 0.01 -0.03 -0.31 -0.03 3 1 0.25 0.11 -0.21 0.18 -0.13 -0.20 0.16 0.13 -0.10 4 6 0.09 0.01 0.02 -0.08 0.01 -0.03 0.08 -0.01 -0.01 5 1 0.25 -0.11 -0.21 -0.18 -0.13 0.20 0.16 -0.13 -0.10 6 1 -0.08 -0.24 0.00 0.07 0.20 -0.01 -0.03 0.31 -0.03 7 6 0.00 0.05 0.00 0.00 -0.06 0.01 0.00 -0.03 0.05 8 1 0.00 -0.34 0.07 0.00 0.45 -0.09 0.00 0.42 -0.03 9 6 0.00 -0.05 0.00 0.00 -0.06 -0.01 0.00 0.03 0.05 10 1 0.00 0.34 0.07 0.00 0.45 0.09 0.00 -0.42 -0.03 11 6 -0.09 0.01 0.02 0.08 0.01 -0.03 -0.08 -0.01 -0.01 12 1 0.08 -0.24 0.00 -0.07 0.20 -0.01 0.03 0.31 -0.03 13 1 -0.25 -0.11 -0.21 0.18 -0.13 0.20 -0.16 -0.13 -0.10 14 6 -0.09 -0.01 0.02 -0.08 0.01 0.03 -0.08 0.01 -0.01 15 1 0.08 0.24 0.00 0.07 0.20 0.01 0.03 -0.31 -0.03 16 1 -0.25 0.11 -0.21 -0.18 -0.13 -0.20 -0.16 0.13 -0.10 22 23 24 B2 B1 B2 Frequencies -- 1081.1518 1284.7761 1286.6707 Red. masses -- 1.3323 1.3790 2.1733 Frc consts -- 0.9175 1.3412 2.1199 IR Inten -- 7.1783 0.8666 0.2265 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.00 -0.04 0.01 0.05 -0.04 -0.03 0.09 2 1 -0.09 -0.37 -0.02 -0.21 -0.18 0.04 -0.43 -0.04 0.07 3 1 0.18 0.06 -0.16 -0.07 -0.06 0.06 0.02 0.12 0.02 4 6 -0.08 0.04 0.00 -0.04 -0.01 0.05 0.04 -0.03 -0.09 5 1 -0.18 0.06 0.16 -0.07 0.06 0.06 -0.02 0.12 -0.02 6 1 0.09 -0.37 0.02 -0.21 0.18 0.04 0.43 -0.04 -0.07 7 6 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 0.05 0.17 8 1 0.00 -0.28 0.04 0.56 0.00 0.00 0.00 0.06 0.18 9 6 0.00 0.00 0.01 0.09 0.00 0.00 0.00 0.05 -0.17 10 1 0.00 -0.28 -0.04 0.56 0.00 0.00 0.00 0.06 -0.18 11 6 0.08 0.04 0.00 -0.04 0.01 -0.05 -0.04 -0.03 -0.09 12 1 -0.09 -0.37 0.02 -0.21 -0.18 -0.04 -0.43 -0.04 -0.07 13 1 0.18 0.06 0.16 -0.07 -0.06 -0.06 0.02 0.12 -0.02 14 6 -0.08 0.04 0.00 -0.04 -0.01 -0.05 0.04 -0.03 0.09 15 1 0.09 -0.37 -0.02 -0.21 0.18 -0.04 0.43 -0.04 0.07 16 1 -0.18 0.06 -0.16 -0.07 0.06 -0.06 -0.02 0.12 0.02 25 26 27 A1 A2 B1 Frequencies -- 1293.9442 1305.1808 1447.6524 Red. masses -- 2.0195 1.2585 1.3209 Frc consts -- 1.9921 1.2631 1.6310 IR Inten -- 0.5665 0.0000 4.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.09 0.04 0.02 -0.05 -0.01 0.01 -0.03 2 1 0.41 0.16 -0.06 0.19 0.04 -0.05 -0.20 0.02 -0.03 3 1 -0.04 -0.09 0.01 0.03 -0.01 -0.05 -0.20 -0.06 0.27 4 6 0.02 -0.02 -0.09 -0.04 0.02 0.05 -0.01 -0.01 -0.03 5 1 -0.04 0.09 0.01 -0.03 -0.01 0.05 -0.20 0.06 0.27 6 1 0.41 -0.16 -0.06 -0.19 0.04 0.05 -0.20 -0.02 -0.03 7 6 0.00 0.04 0.17 0.05 0.00 0.00 0.11 0.00 0.00 8 1 0.00 0.03 0.17 0.63 0.00 0.00 -0.41 0.00 0.00 9 6 0.00 -0.04 0.17 -0.05 0.00 0.00 0.11 0.00 0.00 10 1 0.00 -0.03 0.17 -0.63 0.00 0.00 -0.41 0.00 0.00 11 6 -0.02 -0.02 -0.09 -0.04 -0.02 -0.05 -0.01 0.01 0.03 12 1 -0.41 -0.16 -0.06 -0.19 -0.04 -0.05 -0.20 0.02 0.03 13 1 0.04 0.09 0.01 -0.03 0.01 -0.05 -0.20 -0.06 -0.27 14 6 -0.02 0.02 -0.09 0.04 -0.02 0.05 -0.01 -0.01 0.03 15 1 -0.41 0.16 -0.06 0.19 -0.04 0.05 -0.20 -0.02 0.03 16 1 0.04 -0.09 0.01 0.03 0.01 0.05 -0.20 0.06 -0.27 28 29 30 A2 B2 A1 Frequencies -- 1460.0621 1542.4097 1556.6344 Red. masses -- 1.1879 1.3408 1.2924 Frc consts -- 1.4921 1.8793 1.8452 IR Inten -- 0.0000 0.3421 5.4850 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.07 0.01 -0.04 -0.06 -0.01 0.04 2 1 -0.28 0.05 -0.03 -0.31 0.05 -0.07 0.31 -0.07 0.06 3 1 -0.20 -0.03 0.31 -0.16 -0.03 0.34 0.16 0.02 -0.33 4 6 -0.01 -0.01 0.02 -0.07 0.01 0.04 -0.06 0.01 0.04 5 1 0.20 -0.03 -0.31 0.16 -0.03 -0.34 0.16 -0.02 -0.33 6 1 0.28 0.05 0.03 0.31 0.05 0.07 0.31 0.07 0.06 7 6 -0.08 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.03 8 1 0.24 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 6 0.08 0.00 0.00 0.00 -0.02 0.04 0.00 0.02 -0.03 10 1 -0.24 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 11 6 -0.01 0.01 -0.02 0.07 0.01 0.04 0.06 0.01 0.04 12 1 0.28 -0.05 -0.03 -0.31 0.05 0.07 -0.31 0.07 0.06 13 1 0.20 0.03 0.31 -0.16 -0.03 -0.34 -0.16 -0.02 -0.33 14 6 0.01 0.01 0.02 -0.07 0.01 -0.04 0.06 -0.01 0.04 15 1 -0.28 -0.05 0.03 0.31 0.05 -0.07 -0.31 -0.07 0.06 16 1 -0.20 0.03 -0.31 0.16 -0.03 0.34 -0.16 0.02 -0.33 31 32 33 B1 A2 B2 Frequencies -- 1575.1199 1639.2077 3135.6073 Red. masses -- 1.8797 3.4723 1.0843 Frc consts -- 2.7477 5.4972 6.2809 IR Inten -- 0.2049 0.0000 8.5136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.03 0.14 0.02 -0.04 -0.01 0.00 0.00 2 1 0.33 -0.09 0.06 -0.29 0.02 -0.09 0.00 0.00 -0.03 3 1 0.05 -0.05 -0.26 0.01 0.01 0.20 0.10 -0.02 0.06 4 6 -0.09 -0.01 0.03 -0.14 0.02 0.04 0.01 0.00 0.00 5 1 0.05 0.05 -0.26 -0.01 0.01 -0.20 -0.10 -0.02 -0.06 6 1 0.33 0.09 0.06 0.29 0.02 0.09 0.00 0.00 0.03 7 6 0.14 0.00 0.00 0.26 0.00 0.00 0.00 -0.01 -0.06 8 1 -0.27 0.00 0.00 -0.35 0.00 0.00 0.00 0.12 0.67 9 6 0.14 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 0.06 10 1 -0.27 0.00 0.00 0.35 0.00 0.00 0.00 0.12 -0.67 11 6 -0.09 0.01 -0.03 -0.14 -0.02 -0.04 -0.01 0.00 0.00 12 1 0.33 -0.09 -0.06 0.29 -0.02 -0.09 0.00 0.00 0.03 13 1 0.05 -0.05 0.26 -0.01 -0.01 0.20 0.10 -0.02 -0.06 14 6 -0.09 -0.01 -0.03 0.14 -0.02 0.04 0.01 0.00 0.00 15 1 0.33 0.09 -0.06 -0.29 -0.02 0.09 0.00 0.00 -0.03 16 1 0.05 0.05 0.26 0.01 -0.01 -0.20 -0.10 -0.02 0.06 34 35 36 A1 A2 B2 Frequencies -- 3138.8039 3148.2706 3152.2593 Red. masses -- 1.0855 1.0582 1.0616 Frc consts -- 6.3012 6.1797 6.2150 IR Inten -- 33.3403 0.0000 10.8090 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.00 -0.02 -0.03 0.00 0.02 2 1 0.00 0.00 0.01 -0.02 0.00 0.39 0.02 0.01 -0.39 3 1 -0.09 0.02 -0.05 -0.26 0.06 -0.16 0.25 -0.06 0.15 4 6 0.01 0.00 0.00 -0.03 0.00 0.02 0.03 0.00 -0.02 5 1 -0.09 -0.02 -0.05 0.26 0.06 0.16 -0.25 -0.06 -0.15 6 1 0.00 0.00 0.01 0.02 0.00 -0.39 -0.02 0.01 0.39 7 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.12 0.68 0.00 0.00 0.00 0.00 -0.02 -0.13 9 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 -0.12 0.68 0.00 0.00 0.00 0.00 -0.02 0.13 11 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 -0.02 12 1 0.00 0.00 0.01 0.02 0.00 0.39 0.02 0.01 0.39 13 1 0.09 -0.02 -0.05 0.26 -0.06 -0.16 0.25 -0.06 -0.15 14 6 -0.01 0.00 0.00 0.03 0.00 0.02 0.03 0.00 0.02 15 1 0.00 0.00 0.01 -0.02 0.00 -0.39 -0.02 0.01 -0.39 16 1 0.09 0.02 -0.05 -0.26 -0.06 0.16 -0.25 -0.06 0.15 37 38 39 B1 A1 A2 Frequencies -- 3157.7222 3163.3562 3226.5740 Red. masses -- 1.0552 1.0597 1.1166 Frc consts -- 6.1994 6.2476 6.8490 IR Inten -- 31.6464 5.1126 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 -0.03 0.00 0.02 -0.03 0.01 -0.04 2 1 -0.02 0.00 0.36 0.02 0.01 -0.36 -0.03 0.00 0.31 3 1 -0.29 0.07 -0.17 0.28 -0.07 0.17 0.33 -0.08 0.19 4 6 0.03 0.01 -0.02 -0.03 0.00 0.02 0.03 0.01 0.04 5 1 -0.29 -0.07 -0.17 0.28 0.07 0.17 -0.33 -0.08 -0.19 6 1 -0.02 0.00 0.36 0.02 -0.01 -0.36 0.03 0.00 -0.31 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.11 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.02 0.11 0.00 0.00 0.00 11 6 0.03 -0.01 0.02 0.03 0.00 0.02 0.03 -0.01 -0.04 12 1 -0.02 0.00 -0.36 -0.02 -0.01 -0.36 0.03 0.00 0.31 13 1 -0.29 0.07 0.17 -0.28 0.07 0.17 -0.33 0.08 0.19 14 6 0.03 0.01 0.02 0.03 0.00 0.02 -0.03 -0.01 0.04 15 1 -0.02 0.00 -0.36 -0.02 0.01 -0.36 -0.03 0.00 -0.31 16 1 -0.29 -0.07 0.17 -0.28 -0.07 0.17 0.33 0.08 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3227.6735 3237.9076 3241.6932 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8477 6.8864 6.8993 IR Inten -- 1.2018 14.4839 48.5352 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.02 0.01 -0.04 0.02 -0.01 0.04 2 1 0.03 0.00 -0.31 -0.03 0.00 0.34 0.03 0.00 -0.34 3 1 -0.33 0.07 -0.18 0.31 -0.07 0.17 -0.30 0.07 -0.17 4 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.04 0.02 0.01 0.04 5 1 0.33 0.07 0.18 0.31 0.07 0.17 -0.30 -0.07 -0.17 6 1 -0.03 0.00 0.31 -0.03 0.00 0.34 0.03 0.00 -0.34 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.02 0.11 0.00 0.00 0.00 0.00 -0.02 -0.10 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.02 -0.11 0.00 0.00 0.00 0.00 0.02 -0.10 11 6 0.03 -0.01 -0.04 -0.02 0.01 0.04 -0.02 0.01 0.04 12 1 0.03 0.00 0.31 -0.03 0.00 -0.34 -0.03 0.00 -0.34 13 1 -0.33 0.07 0.18 0.31 -0.07 -0.17 0.30 -0.07 -0.17 14 6 -0.03 -0.01 0.04 -0.02 -0.01 0.04 -0.02 -0.01 0.04 15 1 -0.03 0.00 -0.31 -0.03 0.00 -0.34 -0.03 0.00 -0.34 16 1 0.33 0.07 -0.18 0.31 0.07 -0.17 0.30 0.07 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 406.25184 506.13730 791.65588 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21320 0.17113 0.10941 Rotational constants (GHZ): 4.44242 3.56571 2.27970 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.6 (Joules/Mol) 88.32281 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.62 376.17 488.04 553.73 577.52 (Kelvin) 581.02 628.73 1074.84 1106.56 1126.39 1196.27 1244.00 1381.96 1412.45 1423.33 1457.25 1467.39 1492.39 1497.17 1553.69 1555.53 1848.50 1851.23 1861.69 1877.86 2082.85 2100.70 2219.18 2239.65 2266.24 2358.45 4511.43 4516.03 4529.65 4535.39 4543.25 4551.36 4642.31 4643.90 4658.62 4664.07 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147088 Thermal correction to Enthalpy= 0.148032 Thermal correction to Gibbs Free Energy= 0.111993 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396005 Sum of electronic and thermal Enthalpies= -234.395061 Sum of electronic and thermal Free Energies= -234.431100 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.299 24.525 75.850 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.212 Vibrational 90.522 18.563 11.508 Vibration 1 0.613 1.918 2.870 Vibration 2 0.669 1.743 1.652 Vibration 3 0.719 1.597 1.216 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.958 Vibration 6 0.769 1.462 0.949 Vibration 7 0.797 1.390 0.836 Q Log10(Q) Ln(Q) Total Bot 0.306747D-51 -51.513220 -118.613572 Total V=0 0.168957D+14 13.227777 30.458083 Vib (Bot) 0.145334D-63 -63.837633 -146.991583 Vib (Bot) 1 0.150513D+01 0.177573 0.408878 Vib (Bot) 2 0.742375D+00 -0.129376 -0.297900 Vib (Bot) 3 0.547693D+00 -0.261462 -0.602039 Vib (Bot) 4 0.468188D+00 -0.329580 -0.758885 Vib (Bot) 5 0.443583D+00 -0.353025 -0.812869 Vib (Bot) 6 0.440124D+00 -0.356425 -0.820699 Vib (Bot) 7 0.396545D+00 -0.401707 -0.924965 Vib (V=0) 0.800504D+01 0.903364 2.080071 Vib (V=0) 1 0.208600D+01 0.319315 0.735250 Vib (V=0) 2 0.139505D+01 0.144591 0.332933 Vib (V=0) 3 0.124160D+01 0.093981 0.216400 Vib (V=0) 4 0.118498D+01 0.073712 0.169727 Vib (V=0) 5 0.116841D+01 0.067594 0.155640 Vib (V=0) 6 0.116611D+01 0.066741 0.153678 Vib (V=0) 7 0.113816D+01 0.056203 0.129413 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.722132D+05 4.858616 11.187378 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021566 -0.000013936 -0.000031340 2 1 0.000006028 -0.000000294 0.000036114 3 1 0.000016234 0.000020655 -0.000002305 4 6 -0.000025136 0.000001701 -0.000031729 5 1 0.000023610 -0.000011653 -0.000001500 6 1 0.000004914 0.000004590 0.000035992 7 6 0.000003746 -0.000026613 0.000033283 8 1 0.000005967 -0.000014397 -0.000037175 9 6 -0.000008528 0.000027148 0.000031942 10 1 -0.000000466 0.000013781 -0.000037878 11 6 0.000025922 0.000013448 -0.000028083 12 1 -0.000011230 0.000000876 0.000034839 13 1 -0.000015749 -0.000020709 -0.000004311 14 6 0.000029492 -0.000002188 -0.000027693 15 1 -0.000010115 -0.000004008 0.000034961 16 1 -0.000023125 0.000011599 -0.000005116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037878 RMS 0.000021223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036107 RMS 0.000014528 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03654 0.00232 0.00719 0.00819 0.01311 Eigenvalues --- 0.01481 0.02385 0.02473 0.02988 0.03103 Eigenvalues --- 0.03792 0.03887 0.04162 0.04842 0.05278 Eigenvalues --- 0.05329 0.05484 0.05492 0.05598 0.05862 Eigenvalues --- 0.06501 0.06972 0.07567 0.10573 0.10827 Eigenvalues --- 0.12099 0.13130 0.17788 0.34720 0.34962 Eigenvalues --- 0.35552 0.35689 0.35887 0.36084 0.36108 Eigenvalues --- 0.36152 0.36173 0.36397 0.37921 0.43335 Eigenvalues --- 0.43577 0.515231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.036544 Eigenvector: 1 R1 -0.00167 R2 -0.00091 R3 0.57603 R4 -0.10133 R5 -0.00091 R6 -0.00167 R7 -0.10133 R8 0.00000 R9 0.10133 R10 0.00000 R11 0.10133 R12 0.00167 R13 0.00091 R14 -0.57603 R15 0.00167 R16 0.00091 A1 0.01703 A2 -0.10133 A3 0.04517 A4 0.01192 A5 0.03690 A6 -0.10326 A7 0.01192 A8 -0.10133 A9 -0.10326 A10 0.01703 A11 0.03690 A12 0.04517 A13 0.01119 A14 0.00000 A15 -0.01119 A16 0.01119 A17 0.00000 A18 -0.01119 A19 -0.04517 A20 -0.03690 A21 0.10326 A22 -0.01703 A23 0.10133 A24 -0.01192 A25 0.10326 A26 -0.04517 A27 -0.03690 A28 0.10133 A29 -0.01192 A30 -0.01703 D1 -0.00535 D2 0.00000 D3 -0.00304 D4 0.00000 D5 0.00535 D6 0.00231 D7 -0.00231 D8 0.00304 D9 0.00000 D10 -0.11803 D11 -0.11577 D12 0.08979 D13 0.09205 D14 0.04897 D15 0.05123 D16 -0.04897 D17 -0.05123 D18 -0.08979 D19 -0.09205 D20 0.11803 D21 0.11577 D22 0.11577 D23 -0.09205 D24 -0.05123 D25 0.11803 D26 -0.08979 D27 -0.04897 D28 0.05123 D29 -0.11577 D30 0.09205 D31 0.04897 D32 -0.11803 D33 0.08979 D34 0.00000 D35 -0.00304 D36 0.00231 D37 0.00304 D38 0.00000 D39 0.00535 D40 -0.00231 D41 -0.00535 D42 0.00000 Angle between quadratic step and forces= 49.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048230 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05372 0.00004 0.00000 0.00011 0.00011 2.05384 R2 2.05406 0.00002 0.00000 0.00004 0.00004 2.05409 R3 4.17069 -0.00003 0.00000 -0.00047 -0.00047 4.17022 R4 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R5 2.05406 0.00002 0.00000 0.00004 0.00004 2.05409 R6 2.05372 0.00004 0.00000 0.00011 0.00011 2.05384 R7 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R8 2.06182 0.00003 0.00000 0.00010 0.00010 2.06192 R9 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R10 2.06182 0.00003 0.00000 0.00010 0.00010 2.06192 R11 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R12 2.05372 0.00004 0.00000 0.00011 0.00011 2.05384 R13 2.05406 0.00002 0.00000 0.00004 0.00004 2.05409 R14 4.17069 -0.00003 0.00000 -0.00047 -0.00047 4.17022 R15 2.05372 0.00004 0.00000 0.00011 0.00011 2.05384 R16 2.05406 0.00002 0.00000 0.00004 0.00004 2.05409 A1 1.99718 -0.00001 0.00000 -0.00005 -0.00005 1.99713 A2 1.57924 0.00002 0.00000 0.00040 0.00040 1.57964 A3 2.07584 0.00000 0.00000 0.00005 0.00005 2.07589 A4 1.77991 -0.00002 0.00000 -0.00049 -0.00049 1.77942 A5 2.08945 0.00001 0.00000 0.00014 0.00014 2.08959 A6 1.80647 -0.00001 0.00000 -0.00016 -0.00016 1.80632 A7 1.77991 -0.00002 0.00000 -0.00049 -0.00049 1.77942 A8 1.57924 0.00002 0.00000 0.00040 0.00040 1.57964 A9 1.80647 -0.00001 0.00000 -0.00016 -0.00016 1.80632 A10 1.99718 -0.00001 0.00000 -0.00005 -0.00005 1.99713 A11 2.08945 0.00001 0.00000 0.00014 0.00014 2.08959 A12 2.07584 0.00000 0.00000 0.00005 0.00005 2.07589 A13 2.04466 -0.00001 0.00000 -0.00007 -0.00007 2.04459 A14 2.13405 0.00001 0.00000 -0.00003 -0.00003 2.13401 A15 2.04466 -0.00001 0.00000 -0.00007 -0.00007 2.04459 A16 2.04466 -0.00001 0.00000 -0.00007 -0.00007 2.04459 A17 2.13405 0.00001 0.00000 -0.00003 -0.00003 2.13401 A18 2.04466 -0.00001 0.00000 -0.00007 -0.00007 2.04459 A19 2.07584 0.00000 0.00000 0.00005 0.00005 2.07589 A20 2.08945 0.00001 0.00000 0.00014 0.00014 2.08959 A21 1.80647 -0.00001 0.00000 -0.00016 -0.00016 1.80632 A22 1.99718 -0.00001 0.00000 -0.00005 -0.00005 1.99713 A23 1.57924 0.00002 0.00000 0.00040 0.00040 1.57964 A24 1.77991 -0.00002 0.00000 -0.00049 -0.00049 1.77942 A25 1.80647 -0.00001 0.00000 -0.00016 -0.00016 1.80632 A26 2.07584 0.00000 0.00000 0.00005 0.00005 2.07589 A27 2.08945 0.00001 0.00000 0.00014 0.00014 2.08959 A28 1.57924 0.00002 0.00000 0.00040 0.00040 1.57964 A29 1.77991 -0.00002 0.00000 -0.00049 -0.00049 1.77942 A30 1.99718 -0.00001 0.00000 -0.00005 -0.00005 1.99713 D1 2.00931 0.00000 0.00000 -0.00001 -0.00001 2.00930 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09398 0.00000 0.00000 -0.00014 -0.00014 -2.09413 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.00931 0.00000 0.00000 0.00001 0.00001 -2.00930 D6 2.17989 0.00000 0.00000 -0.00013 -0.00013 2.17976 D7 -2.17989 0.00000 0.00000 0.00013 0.00013 -2.17976 D8 2.09398 0.00000 0.00000 0.00014 0.00014 2.09413 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.92297 -0.00001 0.00000 -0.00050 -0.00050 -2.92347 D11 0.59395 -0.00001 0.00000 0.00004 0.00004 0.59399 D12 -0.31747 0.00001 0.00000 -0.00024 -0.00024 -0.31772 D13 -3.08375 0.00001 0.00000 0.00030 0.00030 -3.08345 D14 1.64625 -0.00002 0.00000 -0.00090 -0.00090 1.64535 D15 -1.12003 -0.00002 0.00000 -0.00035 -0.00035 -1.12038 D16 -1.64625 0.00002 0.00000 0.00090 0.00090 -1.64535 D17 1.12003 0.00002 0.00000 0.00035 0.00035 1.12038 D18 0.31747 -0.00001 0.00000 0.00024 0.00024 0.31772 D19 3.08375 -0.00001 0.00000 -0.00030 -0.00030 3.08345 D20 2.92297 0.00001 0.00000 0.00050 0.00050 2.92347 D21 -0.59395 0.00001 0.00000 -0.00004 -0.00004 -0.59399 D22 0.59395 -0.00001 0.00000 0.00004 0.00004 0.59399 D23 -3.08375 0.00001 0.00000 0.00030 0.00030 -3.08345 D24 -1.12003 -0.00002 0.00000 -0.00035 -0.00035 -1.12038 D25 -2.92297 -0.00001 0.00000 -0.00050 -0.00050 -2.92347 D26 -0.31747 0.00001 0.00000 -0.00024 -0.00024 -0.31772 D27 1.64625 -0.00002 0.00000 -0.00090 -0.00090 1.64535 D28 1.12003 0.00002 0.00000 0.00035 0.00035 1.12038 D29 -0.59395 0.00001 0.00000 -0.00004 -0.00004 -0.59399 D30 3.08375 -0.00001 0.00000 -0.00030 -0.00030 3.08345 D31 -1.64625 0.00002 0.00000 0.00090 0.00090 -1.64535 D32 2.92297 0.00001 0.00000 0.00050 0.00050 2.92347 D33 0.31747 -0.00001 0.00000 0.00024 0.00024 0.31772 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09398 0.00000 0.00000 0.00014 0.00014 2.09413 D36 -2.17989 0.00000 0.00000 0.00013 0.00013 -2.17976 D37 -2.09398 0.00000 0.00000 -0.00014 -0.00014 -2.09413 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.00931 0.00000 0.00000 -0.00001 -0.00001 2.00930 D40 2.17989 0.00000 0.00000 -0.00013 -0.00013 2.17976 D41 -2.00931 0.00000 0.00000 0.00001 0.00001 -2.00930 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 24 19:17:15 2009.