Entering Link 1 = C:\G03W\l1.exe PID= 4500. 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: IA32W-G03RevE.01 11-Sep-2007 22-Mar-2011 ****************************************** %chk=D:/comp labs/Module 3/chairboat/boat-higher.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------- # opt=noeigen freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------- 1/11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=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; 1/11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 1 A6 6 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 Variables: B1 1.38145 B2 1.38145 B3 2.13992 B4 1.38145 B5 1.38145 B6 1.07394 B7 1.0764 B8 1.0764 B9 1.07422 B10 1.07394 B11 1.07422 B12 1.07394 B13 1.07422 B14 1.07422 B15 1.07394 A1 121.68088 A2 103.38845 A3 103.38845 A4 121.68088 A5 119.63919 A6 117.44945 A7 117.44945 A8 118.85032 A9 119.63919 A10 118.85032 A11 119.63919 A12 118.85032 A13 91.39872 A14 101.06847 D1 -64.74837 D2 0. D3 64.74837 D4 176.00117 D5 -93.84004 D6 -93.84004 D7 34.44533 D8 -176.00117 D9 -34.44533 D10 -176.00117 D11 34.44533 D12 120.12995 D13 -124.371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 estimate D2E/DX2 ! ! R2 R(1,6) 2.1399 estimate D2E/DX2 ! ! R3 R(1,7) 1.0739 estimate D2E/DX2 ! ! R4 R(1,12) 1.0742 estimate D2E/DX2 ! ! R5 R(2,3) 1.3815 estimate D2E/DX2 ! ! R6 R(2,8) 1.0764 estimate D2E/DX2 ! ! R7 R(3,4) 2.1399 estimate D2E/DX2 ! ! R8 R(3,13) 1.0739 estimate D2E/DX2 ! ! R9 R(3,14) 1.0742 estimate D2E/DX2 ! ! R10 R(4,5) 1.3815 estimate D2E/DX2 ! ! R11 R(4,15) 1.0742 estimate D2E/DX2 ! ! R12 R(4,16) 1.0739 estimate D2E/DX2 ! ! R13 R(5,6) 1.3815 estimate D2E/DX2 ! ! R14 R(5,9) 1.0764 estimate D2E/DX2 ! ! R15 R(6,10) 1.0742 estimate D2E/DX2 ! ! R16 R(6,11) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3885 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6392 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.8503 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.0685 estimate D2E/DX2 ! ! A5 A(6,1,12) 91.3987 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.688 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6809 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.4495 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4495 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.3885 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.6392 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.8503 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.0685 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.3987 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.688 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.3885 estimate D2E/DX2 ! ! A17 A(3,4,15) 91.3987 estimate D2E/DX2 ! ! A18 A(3,4,16) 101.0685 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.8503 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.6392 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.688 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6809 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4495 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.4495 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3885 estimate D2E/DX2 ! ! A26 A(1,6,10) 91.3987 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.0685 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.8503 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.6392 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.688 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.7484 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -93.84 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 176.0012 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 17.4128 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -34.4453 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 166.9663 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -120.1299 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 124.371 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -124.371 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 115.4991 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 120.1299 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -115.4991 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -64.7484 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -176.0012 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 34.4453 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 93.84 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -17.4128 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -166.9663 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.1299 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -124.371 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 124.371 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -115.4991 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -120.1299 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 115.4991 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 64.7484 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -93.84 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -34.4453 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 166.9663 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 176.0012 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 17.4128 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -64.7484 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 34.4453 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -176.0012 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 93.84 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -166.9663 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -17.4128 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 6 0 0.000000 0.000000 1.381451 3 6 0 1.175596 0.000000 2.106972 4 6 0 2.063664 -1.882834 1.611470 5 6 0 1.153566 -2.445730 0.737813 6 6 0 0.888067 -1.882834 -0.495502 7 1 0 -0.931147 -0.065093 -0.531101 8 1 0 -0.889293 -0.348718 1.877637 9 1 0 0.411288 -3.106142 1.151971 10 1 0 1.685753 -1.396790 -1.025982 11 1 0 0.128047 -2.310741 -1.122084 12 1 0 0.775922 0.532187 -0.518336 13 1 0 1.138529 -0.065093 3.178293 14 1 0 2.024198 0.532187 1.718897 15 1 0 2.934029 -1.396790 1.211252 16 1 0 2.197723 -2.310741 2.587310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381451 0.000000 3 C 2.412749 1.381451 0.000000 4 C 3.224997 2.802977 2.139918 0.000000 5 C 2.802977 2.779673 2.802977 1.381451 0.000000 6 C 2.139918 2.802977 3.224997 2.412749 1.381451 7 H 1.073936 2.128174 3.376689 4.106541 3.409341 8 H 2.106648 1.076404 2.106648 3.338310 3.141645 9 H 3.338310 3.141645 3.338310 2.106648 1.076404 10 H 2.417731 3.254000 3.467950 2.708359 2.120017 11 H 2.571962 3.409341 4.106541 3.376689 2.128174 12 H 1.074221 2.120017 2.708359 3.467950 3.254000 13 H 3.376689 2.128174 1.073936 2.571962 3.409341 14 H 2.708359 2.120017 1.074221 2.417731 3.254000 15 H 3.467950 3.254000 2.417731 1.074221 2.120017 16 H 4.106541 3.409341 2.571962 1.073936 2.128174 6 7 8 9 10 6 C 0.000000 7 H 2.571962 0.000000 8 H 3.338310 2.425739 0.000000 9 H 2.106648 3.725968 3.133926 0.000000 10 H 1.074221 2.977665 4.019990 3.047888 0.000000 11 H 1.073936 2.552271 3.725968 2.425739 1.808588 12 H 2.417731 1.808588 3.047888 4.019990 2.192361 13 H 4.106541 4.247724 2.425739 3.725968 4.443962 14 H 3.467950 3.762086 3.047888 4.019990 3.371921 15 H 2.708359 4.443962 4.019990 3.047888 2.561915 16 H 3.376689 4.955527 3.725968 2.425739 3.762086 11 12 13 14 15 11 H 0.000000 12 H 2.977665 0.000000 13 H 4.955527 3.762086 0.000000 14 H 4.443962 2.561915 1.808588 0.000000 15 H 3.762086 3.371921 2.977665 2.192361 0.000000 16 H 4.247724 4.443962 2.552271 2.977665 1.808588 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 1.206374 1.069959 0.178356 2 6 0 0.000000 1.389837 -0.413883 3 6 0 -1.206374 1.069959 0.178356 4 6 0 -1.206374 -1.069959 0.178356 5 6 0 0.000000 -1.389837 -0.413883 6 6 0 1.206374 -1.069959 0.178356 7 1 0 2.123862 1.276135 -0.340342 8 1 0 0.000000 1.566963 -1.475614 9 1 0 0.000000 -1.566963 -1.475614 10 1 0 1.280957 -1.096181 1.249663 11 1 0 2.123862 -1.276135 -0.340342 12 1 0 1.280957 1.096181 1.249663 13 1 0 -2.123862 1.276135 -0.340342 14 1 0 -1.280957 1.096181 1.249663 15 1 0 -1.280957 -1.096181 1.249663 16 1 0 -2.123862 -1.276135 -0.340342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350178 3.7587885 2.3802236 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8331817105 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= 20573309. 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) = -234.540471987 A.U. after 12 cycles Convg = 0.3403D-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 -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80359 -0.75960 -0.69099 -0.63895 Alpha occ. eigenvalues -- -0.56783 -0.52634 -0.48258 -0.45115 -0.43955 Alpha occ. eigenvalues -- -0.39943 -0.38163 -0.37376 -0.35302 -0.34428 Alpha occ. eigenvalues -- -0.33460 -0.23465 -0.20693 Alpha virt. eigenvalues -- 0.00095 0.02222 0.09751 0.11804 0.13196 Alpha virt. eigenvalues -- 0.14515 0.14698 0.17899 0.18951 0.19803 Alpha virt. eigenvalues -- 0.20297 0.23939 0.24200 0.26937 0.33063 Alpha virt. eigenvalues -- 0.36953 0.41462 0.48178 0.50551 0.54231 Alpha virt. eigenvalues -- 0.55707 0.55981 0.57931 0.61235 0.62067 Alpha virt. eigenvalues -- 0.64044 0.64995 0.67848 0.72208 0.74156 Alpha virt. eigenvalues -- 0.78731 0.80565 0.84658 0.86291 0.88310 Alpha virt. eigenvalues -- 0.88541 0.89227 0.90476 0.91757 0.93641 Alpha virt. eigenvalues -- 0.95242 0.96985 0.99363 1.02542 1.13158 Alpha virt. eigenvalues -- 1.15348 1.22141 1.24554 1.29267 1.42464 Alpha virt. eigenvalues -- 1.52183 1.55528 1.56348 1.63384 1.66403 Alpha virt. eigenvalues -- 1.73484 1.77611 1.82353 1.86827 1.91870 Alpha virt. eigenvalues -- 1.97186 2.03280 2.05893 2.07546 2.10070 Alpha virt. eigenvalues -- 2.10205 2.17883 2.19775 2.27047 2.27212 Alpha virt. eigenvalues -- 2.32447 2.33684 2.38859 2.52122 2.53122 Alpha virt. eigenvalues -- 2.59515 2.61011 2.77418 2.82975 2.87281 Alpha virt. eigenvalues -- 2.92555 4.14226 4.27745 4.31846 4.40359 Alpha virt. eigenvalues -- 4.43180 4.54725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096503 0.575891 -0.041936 -0.025134 -0.029072 0.108861 2 C 0.575891 4.718034 0.575891 -0.029072 -0.050072 -0.029072 3 C -0.041936 0.575891 5.096503 0.108861 -0.029072 -0.025134 4 C -0.025134 -0.029072 0.108861 5.096503 0.575891 -0.041936 5 C -0.029072 -0.050072 -0.029072 0.575891 4.718034 0.575891 6 C 0.108861 -0.029072 -0.025134 -0.041936 0.575891 5.096503 7 H 0.366582 -0.025945 0.005721 0.000257 0.000407 -0.008866 8 H -0.056218 0.380610 -0.056218 0.000435 -0.001402 0.000435 9 H 0.000435 -0.001402 0.000435 -0.056218 0.380610 -0.056218 10 H -0.014691 -0.001677 0.001409 -0.009740 -0.035285 0.372691 11 H -0.008866 0.000407 0.000257 0.005721 -0.025945 0.366582 12 H 0.372691 -0.035285 -0.009740 0.001409 -0.001677 -0.014691 13 H 0.005721 -0.025945 0.366582 -0.008866 0.000407 0.000257 14 H -0.009740 -0.035285 0.372691 -0.014691 -0.001677 0.001409 15 H 0.001409 -0.001677 -0.014691 0.372691 -0.035285 -0.009740 16 H 0.000257 0.000407 -0.008866 0.366582 -0.025945 0.005721 7 8 9 10 11 12 1 C 0.366582 -0.056218 0.000435 -0.014691 -0.008866 0.372691 2 C -0.025945 0.380610 -0.001402 -0.001677 0.000407 -0.035285 3 C 0.005721 -0.056218 0.000435 0.001409 0.000257 -0.009740 4 C 0.000257 0.000435 -0.056218 -0.009740 0.005721 0.001409 5 C 0.000407 -0.001402 0.380610 -0.035285 -0.025945 -0.001677 6 C -0.008866 0.000435 -0.056218 0.372691 0.366582 -0.014691 7 H 0.567305 -0.007526 0.000077 0.001114 -0.002166 -0.042041 8 H -0.007526 0.619697 -0.000457 -0.000072 0.000077 0.006187 9 H 0.000077 -0.000457 0.619697 0.006187 -0.007526 -0.000072 10 H 0.001114 -0.000072 0.006187 0.574885 -0.042041 -0.005136 11 H -0.002166 0.000077 -0.007526 -0.042041 0.567305 0.001114 12 H -0.042041 0.006187 -0.000072 -0.005136 0.001114 0.574885 13 H -0.000240 -0.007526 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006187 -0.000072 -0.000226 -0.000011 0.005328 15 H -0.000011 -0.000072 0.006187 0.005328 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007526 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005721 -0.009740 0.001409 0.000257 2 C -0.025945 -0.035285 -0.001677 0.000407 3 C 0.366582 0.372691 -0.014691 -0.008866 4 C -0.008866 -0.014691 0.372691 0.366582 5 C 0.000407 -0.001677 -0.035285 -0.025945 6 C 0.000257 0.001409 -0.009740 0.005721 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007526 0.006187 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006187 -0.007526 10 H -0.000011 -0.000226 0.005328 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005328 -0.000226 -0.000011 13 H 0.567305 -0.042041 0.001114 -0.002166 14 H -0.042041 0.574885 -0.005136 0.001114 15 H 0.001114 -0.005136 0.574885 -0.042041 16 H -0.002166 0.001114 -0.042041 0.567305 Mulliken atomic charges: 1 1 C -0.342693 2 C -0.015809 3 C -0.342693 4 C -0.342693 5 C -0.015809 6 C -0.342693 7 H 0.145387 8 H 0.115786 9 H 0.115786 10 H 0.147318 11 H 0.145387 12 H 0.147318 13 H 0.145387 14 H 0.147318 15 H 0.147318 16 H 0.145387 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.049988 2 C 0.099977 3 C -0.049988 4 C -0.049988 5 C 0.099977 6 C -0.049988 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 585.5403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0569 Tot= 0.0569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5366 YY= -42.6474 ZZ= -35.4736 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3493 YY= -4.7615 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= 1.1661 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5957 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1624 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.9760 YYYY= -413.3572 ZZZZ= -93.7861 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.8628 XXZZ= -68.7221 YYZZ= -75.5321 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288331817105D+02 E-N=-1.000086146067D+03 KE= 2.325253935052D+02 Symmetry A1 KE= 7.476282440170D+01 Symmetry A2 KE= 3.991026199943D+01 Symmetry B1 KE= 4.140508616995D+01 Symmetry B2 KE= 7.644722093413D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000911645 -0.002697117 -0.001890536 2 6 -0.002241803 0.009404185 0.001250826 3 6 0.001130035 -0.002697117 0.001768684 4 6 -0.000888956 0.001583442 0.002895191 5 6 0.005638539 -0.007303300 -0.003146052 6 6 -0.002930637 0.001583442 -0.000764029 7 1 -0.008127465 0.000720368 -0.004918167 8 1 -0.008272517 -0.003932286 0.004615694 9 1 -0.007407655 -0.005765922 0.004133140 10 1 0.006684244 0.003605916 -0.004928482 11 1 -0.005747089 -0.004326379 -0.006246311 12 1 0.006068006 0.004912431 -0.004584648 13 1 -0.000083150 0.000720368 0.009499323 14 1 0.007088315 0.004912431 -0.002755990 15 1 0.007704553 0.003605916 -0.003099823 16 1 0.002297225 -0.004326379 0.008171180 ------------------------------------------------------------------- Cartesian Forces: Max 0.009499323 RMS 0.004869376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012885944 RMS 0.004350824 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 --- 0.04414 0.04588 0.05554 0.05667 0.06234 Eigenvalues --- 0.06399 0.06679 0.06694 0.06904 0.07407 Eigenvalues --- 0.07984 0.08084 0.08282 0.08318 0.08324 Eigenvalues --- 0.08817 0.10019 0.11742 0.14986 0.15004 Eigenvalues --- 0.15963 0.19309 0.22147 0.36432 0.36432 Eigenvalues --- 0.36702 0.36702 0.36702 0.36702 0.36737 Eigenvalues --- 0.36737 0.36737 0.36737 0.43680 0.46389 Eigenvalues --- 0.48328 0.488381000.000001000.000001000.00000 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=-5.35879843D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03043060 RMS(Int)= 0.00012413 Iteration 2 RMS(Cart)= 0.00010011 RMS(Int)= 0.00004954 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 0.01289 0.00000 0.02610 0.02610 2.63666 R2 4.04386 0.00645 0.00000 0.08916 0.08916 4.13302 R3 2.02945 0.00944 0.00000 0.02531 0.02531 2.05476 R4 2.02998 0.00903 0.00000 0.02425 0.02425 2.05423 R5 2.61056 0.01289 0.00000 0.02610 0.02610 2.63666 R6 2.03411 0.01024 0.00000 0.02769 0.02769 2.06180 R7 4.04386 0.00645 0.00000 0.08916 0.08916 4.13302 R8 2.02945 0.00944 0.00000 0.02531 0.02531 2.05476 R9 2.02998 0.00903 0.00000 0.02425 0.02425 2.05423 R10 2.61056 0.01289 0.00000 0.02610 0.02610 2.63666 R11 2.02998 0.00903 0.00000 0.02425 0.02425 2.05423 R12 2.02945 0.00944 0.00000 0.02531 0.02531 2.05476 R13 2.61056 0.01289 0.00000 0.02610 0.02610 2.63666 R14 2.03411 0.01024 0.00000 0.02769 0.02769 2.06180 R15 2.02998 0.00903 0.00000 0.02425 0.02425 2.05423 R16 2.02945 0.00944 0.00000 0.02531 0.02531 2.05476 A1 1.80447 0.00058 0.00000 0.01107 0.01098 1.81545 A2 2.08810 -0.00012 0.00000 0.00050 0.00036 2.08846 A3 2.07433 -0.00009 0.00000 -0.00369 -0.00372 2.07061 A4 1.76398 0.00090 0.00000 0.00978 0.00977 1.77374 A5 1.59521 -0.00047 0.00000 -0.00208 -0.00204 1.59317 A6 2.00168 -0.00033 0.00000 -0.00702 -0.00705 1.99463 A7 2.12373 0.00036 0.00000 0.00284 0.00272 2.12646 A8 2.04988 -0.00034 0.00000 -0.00526 -0.00533 2.04455 A9 2.04988 -0.00034 0.00000 -0.00526 -0.00533 2.04455 A10 1.80447 0.00058 0.00000 0.01107 0.01098 1.81545 A11 2.08810 -0.00012 0.00000 0.00050 0.00036 2.08846 A12 2.07433 -0.00009 0.00000 -0.00369 -0.00372 2.07061 A13 1.76398 0.00090 0.00000 0.00978 0.00977 1.77374 A14 1.59521 -0.00047 0.00000 -0.00208 -0.00204 1.59317 A15 2.00168 -0.00033 0.00000 -0.00702 -0.00705 1.99463 A16 1.80447 0.00058 0.00000 0.01107 0.01098 1.81545 A17 1.59521 -0.00047 0.00000 -0.00208 -0.00204 1.59317 A18 1.76398 0.00090 0.00000 0.00978 0.00977 1.77374 A19 2.07433 -0.00009 0.00000 -0.00369 -0.00372 2.07061 A20 2.08810 -0.00012 0.00000 0.00050 0.00036 2.08846 A21 2.00168 -0.00033 0.00000 -0.00702 -0.00705 1.99463 A22 2.12373 0.00036 0.00000 0.00284 0.00272 2.12646 A23 2.04988 -0.00034 0.00000 -0.00526 -0.00533 2.04455 A24 2.04988 -0.00034 0.00000 -0.00526 -0.00533 2.04455 A25 1.80447 0.00058 0.00000 0.01107 0.01098 1.81545 A26 1.59521 -0.00047 0.00000 -0.00208 -0.00204 1.59317 A27 1.76398 0.00090 0.00000 0.00978 0.00977 1.77374 A28 2.07433 -0.00009 0.00000 -0.00369 -0.00372 2.07061 A29 2.08810 -0.00012 0.00000 0.00050 0.00036 2.08846 A30 2.00168 -0.00033 0.00000 -0.00702 -0.00705 1.99463 D1 1.13007 -0.00141 0.00000 -0.02475 -0.02478 1.10529 D2 -1.63782 -0.00039 0.00000 -0.00045 -0.00047 -1.63828 D3 3.07180 0.00006 0.00000 -0.00456 -0.00458 3.06722 D4 0.30391 0.00108 0.00000 0.01975 0.01973 0.32364 D5 -0.60118 -0.00116 0.00000 -0.02766 -0.02764 -0.62882 D6 2.91411 -0.00014 0.00000 -0.00336 -0.00333 2.91078 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09666 0.00013 0.00000 0.00261 0.00264 -2.09403 D9 2.17068 0.00047 0.00000 0.00910 0.00917 2.17986 D10 -2.17068 -0.00047 0.00000 -0.00910 -0.00917 -2.17986 D11 2.01584 -0.00034 0.00000 -0.00650 -0.00654 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09666 -0.00013 0.00000 -0.00261 -0.00264 2.09403 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01584 0.00034 0.00000 0.00650 0.00654 -2.00930 D16 -1.13007 0.00141 0.00000 0.02475 0.02478 -1.10529 D17 -3.07180 -0.00006 0.00000 0.00456 0.00458 -3.06722 D18 0.60118 0.00116 0.00000 0.02766 0.02764 0.62882 D19 1.63782 0.00039 0.00000 0.00045 0.00047 1.63828 D20 -0.30391 -0.00108 0.00000 -0.01975 -0.01973 -0.32364 D21 -2.91411 0.00014 0.00000 0.00336 0.00333 -2.91078 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09666 -0.00013 0.00000 -0.00261 -0.00264 2.09403 D24 -2.17068 -0.00047 0.00000 -0.00910 -0.00917 -2.17986 D25 2.17068 0.00047 0.00000 0.00910 0.00917 2.17986 D26 -2.01584 0.00034 0.00000 0.00650 0.00654 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09666 0.00013 0.00000 0.00261 0.00264 -2.09403 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01584 -0.00034 0.00000 -0.00650 -0.00654 2.00930 D31 1.13007 -0.00141 0.00000 -0.02475 -0.02478 1.10529 D32 -1.63782 -0.00039 0.00000 -0.00045 -0.00047 -1.63828 D33 -0.60118 -0.00116 0.00000 -0.02766 -0.02764 -0.62882 D34 2.91411 -0.00014 0.00000 -0.00336 -0.00333 2.91078 D35 3.07180 0.00006 0.00000 -0.00456 -0.00458 3.06722 D36 0.30391 0.00108 0.00000 0.01975 0.01973 0.32364 D37 -1.13007 0.00141 0.00000 0.02475 0.02478 -1.10529 D38 0.60118 0.00116 0.00000 0.02766 0.02764 0.62882 D39 -3.07180 -0.00006 0.00000 0.00456 0.00458 -3.06722 D40 1.63782 0.00039 0.00000 0.00045 0.00047 1.63828 D41 -2.91411 0.00014 0.00000 0.00336 0.00333 -2.91078 D42 -0.30391 -0.00108 0.00000 -0.01975 -0.01973 -0.32364 Item Value Threshold Converged? Maximum Force 0.012886 0.000450 NO RMS Force 0.004351 0.000300 NO Maximum Displacement 0.090765 0.001800 NO RMS Displacement 0.030435 0.001200 NO Predicted change in Energy=-2.771582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017357 0.019990 -0.005186 2 6 0 -0.015249 0.037926 1.389959 3 6 0 1.170893 0.019990 2.124466 4 6 0 2.078541 -1.904357 1.618039 5 6 0 1.172902 -2.481129 0.727024 6 6 0 0.890291 -1.904357 -0.511613 7 1 0 -0.961795 -0.035334 -0.541159 8 1 0 -0.917946 -0.311164 1.893624 9 1 0 0.423002 -3.154172 1.145435 10 1 0 1.694021 -1.410696 -1.051981 11 1 0 0.127756 -2.345342 -1.149079 12 1 0 0.766189 0.556444 -0.534292 13 1 0 1.130992 -0.035334 3.209657 14 1 0 2.032665 0.556444 1.735559 15 1 0 2.960496 -1.410696 1.217870 16 1 0 2.220543 -2.345342 2.601736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395262 0.000000 3 C 2.438720 1.395262 0.000000 4 C 3.275784 2.865038 2.187100 0.000000 5 C 2.865038 2.863010 2.865038 1.395262 0.000000 6 C 2.187100 2.865038 3.275784 2.438720 1.395262 7 H 1.087332 2.151867 3.414231 4.171214 3.485274 8 H 2.127487 1.091057 2.127487 3.404871 3.231308 9 H 3.404871 3.231308 3.404871 2.127487 1.091057 10 H 2.464033 3.314089 3.522831 2.742365 2.140619 11 H 2.631415 3.485274 4.171214 3.414231 2.151867 12 H 1.087052 2.140619 2.742365 3.522831 3.314089 13 H 3.414231 2.151867 1.087332 2.631415 3.485274 14 H 2.742365 2.140619 1.087052 2.464033 3.314089 15 H 3.522831 3.314089 2.464033 1.087052 2.140619 16 H 4.171214 3.485274 2.631415 1.087332 2.151867 6 7 8 9 10 6 C 0.000000 7 H 2.631415 0.000000 8 H 3.404871 2.450749 0.000000 9 H 2.127487 3.806496 3.231196 0.000000 10 H 1.087052 3.034126 4.087534 3.079583 0.000000 11 H 1.087332 2.625419 3.806496 2.450749 1.826521 12 H 2.464033 1.826521 3.079583 4.087534 2.235736 13 H 4.171214 4.295157 2.450749 3.806496 4.513333 14 H 3.522831 3.807944 3.079583 4.087534 3.428513 15 H 2.742365 4.513333 4.087534 3.079583 2.599266 16 H 3.414231 5.034004 3.806496 2.450749 3.807944 11 12 13 14 15 11 H 0.000000 12 H 3.034126 0.000000 13 H 5.034004 3.807944 0.000000 14 H 4.513333 2.599266 1.826521 0.000000 15 H 3.807944 3.428513 3.034126 2.235736 0.000000 16 H 4.295157 4.513333 2.625419 3.034126 1.826521 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 1.219360 1.093550 0.176865 2 6 0 0.000000 1.431505 -0.411100 3 6 0 -1.219360 1.093550 0.176865 4 6 0 -1.219360 -1.093550 0.176865 5 6 0 0.000000 -1.431505 -0.411100 6 6 0 1.219360 -1.093550 0.176865 7 1 0 2.147578 1.312710 -0.345313 8 1 0 0.000000 1.615598 -1.486514 9 1 0 0.000000 -1.615598 -1.486514 10 1 0 1.299633 -1.117868 1.260676 11 1 0 2.147578 -1.312710 -0.345313 12 1 0 1.299633 1.117868 1.260676 13 1 0 -2.147578 1.312710 -0.345313 14 1 0 -1.299633 1.117868 1.260676 15 1 0 -1.299633 -1.117868 1.260676 16 1 0 -2.147578 -1.312710 -0.345313 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4462681 3.5913560 2.2909562 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4005320458 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= 20573309. 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) = -234.543010145 A.U. after 11 cycles Convg = 0.4434D-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 -0.000442466 0.000721288 0.000704243 2 6 0.001030180 -0.001558048 -0.000574794 3 6 -0.000831679 0.000721288 0.000006673 4 6 -0.000017176 -0.001005577 -0.000447783 5 6 -0.000572958 0.001840840 0.000319685 6 6 0.000372037 -0.001005577 0.000249787 7 1 0.000013932 0.000421978 0.000196773 8 1 -0.000029915 -0.000137835 0.000016691 9 1 -0.000117062 0.000046930 0.000065315 10 1 -0.000259645 0.000578475 0.000009628 11 1 0.000355116 -0.000301382 0.000006407 12 1 0.000254093 -0.000510725 -0.000277015 13 1 -0.000160134 0.000421978 -0.000115198 14 1 0.000369183 -0.000510725 -0.000070745 15 1 -0.000144555 0.000578475 0.000215898 16 1 0.000181050 -0.000301382 -0.000305564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001840840 RMS 0.000559075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000729681 RMS 0.000294804 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= 9.16D-01 RLast= 1.85D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00665 0.01508 0.02420 0.02470 0.03890 Eigenvalues --- 0.04417 0.04518 0.05493 0.05591 0.06256 Eigenvalues --- 0.06425 0.06695 0.06940 0.06960 0.07369 Eigenvalues --- 0.07969 0.08079 0.08330 0.08351 0.08369 Eigenvalues --- 0.08867 0.10116 0.11722 0.14877 0.14901 Eigenvalues --- 0.16104 0.19387 0.22135 0.36015 0.36432 Eigenvalues --- 0.36559 0.36702 0.36702 0.36702 0.36737 Eigenvalues --- 0.36737 0.36737 0.36775 0.43909 0.46537 Eigenvalues --- 0.48294 0.496461000.000001000.000001000.00000 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=-6.70872007D-05. Quartic linear search produced a step of -0.03408. Iteration 1 RMS(Cart)= 0.00345266 RMS(Int)= 0.00001038 Iteration 2 RMS(Cart)= 0.00001360 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63666 -0.00069 -0.00089 -0.00012 -0.00100 2.63566 R2 4.13302 -0.00024 -0.00304 0.00061 -0.00243 4.13059 R3 2.05476 -0.00013 -0.00086 0.00087 0.00001 2.05477 R4 2.05423 0.00007 -0.00083 0.00133 0.00051 2.05474 R5 2.63666 -0.00069 -0.00089 -0.00012 -0.00100 2.63566 R6 2.06180 0.00008 -0.00094 0.00153 0.00058 2.06238 R7 4.13302 -0.00024 -0.00304 0.00061 -0.00243 4.13059 R8 2.05476 -0.00013 -0.00086 0.00087 0.00001 2.05477 R9 2.05423 0.00007 -0.00083 0.00133 0.00051 2.05474 R10 2.63666 -0.00069 -0.00089 -0.00012 -0.00100 2.63566 R11 2.05423 0.00007 -0.00083 0.00133 0.00051 2.05474 R12 2.05476 -0.00013 -0.00086 0.00087 0.00001 2.05477 R13 2.63666 -0.00069 -0.00089 -0.00012 -0.00100 2.63566 R14 2.06180 0.00008 -0.00094 0.00153 0.00058 2.06238 R15 2.05423 0.00007 -0.00083 0.00133 0.00051 2.05474 R16 2.05476 -0.00013 -0.00086 0.00087 0.00001 2.05477 A1 1.81545 -0.00024 -0.00037 -0.00296 -0.00333 1.81212 A2 2.08846 -0.00015 -0.00001 -0.00032 -0.00033 2.08813 A3 2.07061 0.00028 0.00013 0.00216 0.00228 2.07289 A4 1.77374 0.00042 -0.00033 0.00444 0.00411 1.77785 A5 1.59317 -0.00035 0.00007 -0.00438 -0.00431 1.58886 A6 1.99463 -0.00002 0.00024 -0.00029 -0.00005 1.99458 A7 2.12646 0.00073 -0.00009 0.00272 0.00263 2.12908 A8 2.04455 -0.00030 0.00018 -0.00025 -0.00008 2.04447 A9 2.04455 -0.00030 0.00018 -0.00025 -0.00008 2.04447 A10 1.81545 -0.00024 -0.00037 -0.00296 -0.00333 1.81212 A11 2.08846 -0.00015 -0.00001 -0.00032 -0.00033 2.08813 A12 2.07061 0.00028 0.00013 0.00216 0.00228 2.07289 A13 1.77374 0.00042 -0.00033 0.00444 0.00411 1.77785 A14 1.59317 -0.00035 0.00007 -0.00438 -0.00431 1.58886 A15 1.99463 -0.00002 0.00024 -0.00029 -0.00005 1.99458 A16 1.81545 -0.00024 -0.00037 -0.00296 -0.00333 1.81212 A17 1.59317 -0.00035 0.00007 -0.00438 -0.00431 1.58886 A18 1.77374 0.00042 -0.00033 0.00444 0.00411 1.77785 A19 2.07061 0.00028 0.00013 0.00216 0.00228 2.07289 A20 2.08846 -0.00015 -0.00001 -0.00032 -0.00033 2.08813 A21 1.99463 -0.00002 0.00024 -0.00029 -0.00005 1.99458 A22 2.12646 0.00073 -0.00009 0.00272 0.00263 2.12908 A23 2.04455 -0.00030 0.00018 -0.00025 -0.00008 2.04447 A24 2.04455 -0.00030 0.00018 -0.00025 -0.00008 2.04447 A25 1.81545 -0.00024 -0.00037 -0.00296 -0.00333 1.81212 A26 1.59317 -0.00035 0.00007 -0.00438 -0.00431 1.58886 A27 1.77374 0.00042 -0.00033 0.00444 0.00411 1.77785 A28 2.07061 0.00028 0.00013 0.00216 0.00228 2.07289 A29 2.08846 -0.00015 -0.00001 -0.00032 -0.00033 2.08813 A30 1.99463 -0.00002 0.00024 -0.00029 -0.00005 1.99458 D1 1.10529 0.00008 0.00084 0.00473 0.00557 1.11086 D2 -1.63828 -0.00023 0.00002 -0.00141 -0.00140 -1.63968 D3 3.06722 0.00036 0.00016 0.00801 0.00817 3.07539 D4 0.32364 0.00005 -0.00067 0.00188 0.00121 0.32485 D5 -0.62882 0.00054 0.00094 0.01096 0.01190 -0.61692 D6 2.91078 0.00024 0.00011 0.00482 0.00494 2.91572 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09403 -0.00014 -0.00009 -0.00043 -0.00054 -2.09456 D9 2.17986 -0.00008 -0.00031 0.00037 0.00005 2.17991 D10 -2.17986 0.00008 0.00031 -0.00037 -0.00005 -2.17991 D11 2.00930 -0.00006 0.00022 -0.00081 -0.00059 2.00871 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09403 0.00014 0.00009 0.00043 0.00054 2.09456 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00930 0.00006 -0.00022 0.00081 0.00059 -2.00871 D16 -1.10529 -0.00008 -0.00084 -0.00473 -0.00557 -1.11086 D17 -3.06722 -0.00036 -0.00016 -0.00801 -0.00817 -3.07539 D18 0.62882 -0.00054 -0.00094 -0.01096 -0.01190 0.61692 D19 1.63828 0.00023 -0.00002 0.00141 0.00140 1.63968 D20 -0.32364 -0.00005 0.00067 -0.00188 -0.00121 -0.32485 D21 -2.91078 -0.00024 -0.00011 -0.00482 -0.00494 -2.91572 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09403 0.00014 0.00009 0.00043 0.00054 2.09456 D24 -2.17986 0.00008 0.00031 -0.00037 -0.00005 -2.17991 D25 2.17986 -0.00008 -0.00031 0.00037 0.00005 2.17991 D26 -2.00930 0.00006 -0.00022 0.00081 0.00059 -2.00871 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09403 -0.00014 -0.00009 -0.00043 -0.00054 -2.09456 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00930 -0.00006 0.00022 -0.00081 -0.00059 2.00871 D31 1.10529 0.00008 0.00084 0.00473 0.00557 1.11086 D32 -1.63828 -0.00023 0.00002 -0.00141 -0.00140 -1.63968 D33 -0.62882 0.00054 0.00094 0.01096 0.01190 -0.61692 D34 2.91078 0.00024 0.00011 0.00482 0.00494 2.91572 D35 3.06722 0.00036 0.00016 0.00801 0.00817 3.07539 D36 0.32364 0.00005 -0.00067 0.00188 0.00121 0.32485 D37 -1.10529 -0.00008 -0.00084 -0.00473 -0.00557 -1.11086 D38 0.62882 -0.00054 -0.00094 -0.01096 -0.01190 0.61692 D39 -3.06722 -0.00036 -0.00016 -0.00801 -0.00817 -3.07539 D40 1.63828 0.00023 -0.00002 0.00141 0.00140 1.63968 D41 -2.91078 -0.00024 -0.00011 -0.00482 -0.00494 -2.91572 D42 -0.32364 -0.00005 0.00067 -0.00188 -0.00121 -0.32485 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.009959 0.001800 NO RMS Displacement 0.003456 0.001200 NO Predicted change in Energy=-3.612779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017361 0.019385 -0.005669 2 6 0 -0.013510 0.033002 1.388989 3 6 0 1.171303 0.019385 2.124724 4 6 0 2.078417 -1.903831 1.618594 5 6 0 1.170259 -2.476763 0.728499 6 6 0 0.889753 -1.903831 -0.511798 7 1 0 -0.962773 -0.031767 -0.540344 8 1 0 -0.916390 -0.316434 1.892756 9 1 0 0.420006 -3.149793 1.147106 10 1 0 1.691608 -1.405894 -1.051570 11 1 0 0.129876 -2.348344 -1.149993 12 1 0 0.768193 0.551881 -0.536346 13 1 0 1.129785 -0.031767 3.210061 14 1 0 2.035465 0.551881 1.734932 15 1 0 2.958879 -1.405894 1.219708 16 1 0 2.222434 -2.348344 2.600412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394730 0.000000 3 C 2.439569 1.394730 0.000000 4 C 3.275558 2.860105 2.185814 0.000000 5 C 2.860105 2.852451 2.860105 1.394730 0.000000 6 C 2.185814 2.860105 3.275558 2.439569 1.394730 7 H 1.087335 2.151191 3.414598 4.173066 3.483934 8 H 2.127216 1.091366 2.127216 3.400568 3.221277 9 H 3.400568 3.221277 3.400568 2.127216 1.091366 10 H 2.458841 3.306686 3.520082 2.743600 2.141777 11 H 2.633874 3.483934 4.173066 3.414598 2.151191 12 H 1.087320 2.141777 2.743600 3.520082 3.306686 13 H 3.414598 2.151191 1.087335 2.633874 3.483934 14 H 2.743600 2.141777 1.087320 2.458841 3.306686 15 H 3.520082 3.306686 2.458841 1.087320 2.141777 16 H 4.173066 3.483934 2.633874 1.087335 2.151191 6 7 8 9 10 6 C 0.000000 7 H 2.633874 0.000000 8 H 3.400568 2.450135 0.000000 9 H 2.127216 3.805477 3.220228 0.000000 10 H 1.087320 3.032378 4.081376 3.080962 0.000000 11 H 1.087335 2.632885 3.805477 2.450135 1.826720 12 H 2.458841 1.826720 3.080962 4.081376 2.225091 13 H 4.173066 4.294687 2.450135 3.805477 4.512800 14 H 3.520082 3.808800 3.080962 4.081376 3.422822 15 H 2.743600 4.512800 4.081376 3.080962 2.600900 16 H 3.414598 5.037501 3.805477 2.450135 3.808800 11 12 13 14 15 11 H 0.000000 12 H 3.032378 0.000000 13 H 5.037501 3.808800 0.000000 14 H 4.512800 2.600900 1.826720 0.000000 15 H 3.808800 3.422822 3.032378 2.225091 0.000000 16 H 4.294687 4.512800 2.632885 3.032378 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 1.219784 1.092907 0.176946 2 6 0 0.000000 1.426226 -0.411524 3 6 0 -1.219784 1.092907 0.176946 4 6 0 -1.219784 -1.092907 0.176946 5 6 0 0.000000 -1.426226 -0.411524 6 6 0 1.219784 -1.092907 0.176946 7 1 0 2.147343 1.316443 -0.344555 8 1 0 0.000000 1.610114 -1.487286 9 1 0 0.000000 -1.610114 -1.487286 10 1 0 1.300450 -1.112546 1.261092 11 1 0 2.147343 -1.316443 -0.344555 12 1 0 1.300450 1.112546 1.261092 13 1 0 -2.147343 1.316443 -0.344555 14 1 0 -1.300450 1.112546 1.261092 15 1 0 -1.300450 -1.112546 1.261092 16 1 0 -2.147343 -1.316443 -0.344555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4435076 3.6030589 2.2953193 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5213620736 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= 20573309. SCF Done: E(RB+HF-LYP) = -234.543055890 A.U. after 7 cycles Convg = 0.9078D-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 -0.000294820 0.000635150 0.000486671 2 6 0.000453709 -0.000239879 -0.000253149 3 6 -0.000568986 0.000635150 -0.000004705 4 6 0.000089940 -0.000761869 -0.000372356 5 6 0.000073596 0.000566018 -0.000041063 6 6 0.000364105 -0.000761869 0.000119020 7 1 0.000065233 0.000210609 0.000153027 8 1 0.000140777 0.000000989 -0.000078547 9 1 0.000077913 0.000134270 -0.000043472 10 1 -0.000228094 0.000086453 0.000139568 11 1 0.000225978 -0.000130195 0.000063338 12 1 -0.000059568 -0.000270847 0.000045538 13 1 -0.000095964 0.000210609 -0.000135880 14 1 -0.000070036 -0.000270847 0.000026776 15 1 -0.000238563 0.000086453 0.000120806 16 1 0.000064781 -0.000130195 -0.000225569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761869 RMS 0.000296497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000566303 RMS 0.000179180 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= 1.27D+00 RLast= 3.62D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00667 0.01513 0.02257 0.02465 0.02786 Eigenvalues --- 0.04390 0.04526 0.05488 0.05572 0.06261 Eigenvalues --- 0.06443 0.06698 0.06934 0.07317 0.07943 Eigenvalues --- 0.07947 0.08075 0.08333 0.08363 0.08878 Eigenvalues --- 0.09089 0.10096 0.10481 0.14916 0.14938 Eigenvalues --- 0.16055 0.19382 0.21839 0.36432 0.36460 Eigenvalues --- 0.36701 0.36702 0.36702 0.36702 0.36737 Eigenvalues --- 0.36737 0.36737 0.37339 0.43885 0.46522 Eigenvalues --- 0.47977 0.483091000.000001000.000001000.00000 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=-2.55627980D-05. Quartic linear search produced a step of 0.34505. Iteration 1 RMS(Cart)= 0.00328472 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63566 -0.00057 -0.00035 -0.00140 -0.00174 2.63391 R2 4.13059 0.00052 -0.00084 0.01096 0.01013 4.14072 R3 2.05477 -0.00014 0.00000 -0.00035 -0.00035 2.05441 R4 2.05474 -0.00020 0.00018 -0.00057 -0.00039 2.05434 R5 2.63566 -0.00057 -0.00035 -0.00140 -0.00174 2.63391 R6 2.06238 -0.00015 0.00020 -0.00038 -0.00018 2.06220 R7 4.13059 0.00052 -0.00084 0.01096 0.01013 4.14072 R8 2.05477 -0.00014 0.00000 -0.00035 -0.00035 2.05441 R9 2.05474 -0.00020 0.00018 -0.00057 -0.00039 2.05434 R10 2.63566 -0.00057 -0.00035 -0.00140 -0.00174 2.63391 R11 2.05474 -0.00020 0.00018 -0.00057 -0.00039 2.05434 R12 2.05477 -0.00014 0.00000 -0.00035 -0.00035 2.05441 R13 2.63566 -0.00057 -0.00035 -0.00140 -0.00174 2.63391 R14 2.06238 -0.00015 0.00020 -0.00038 -0.00018 2.06220 R15 2.05474 -0.00020 0.00018 -0.00057 -0.00039 2.05434 R16 2.05477 -0.00014 0.00000 -0.00035 -0.00035 2.05441 A1 1.81212 -0.00002 -0.00115 -0.00044 -0.00158 1.81053 A2 2.08813 -0.00009 -0.00011 -0.00047 -0.00059 2.08754 A3 2.07289 0.00007 0.00079 0.00037 0.00115 2.07403 A4 1.77785 0.00021 0.00142 0.00301 0.00443 1.78229 A5 1.58886 -0.00017 -0.00149 -0.00251 -0.00399 1.58487 A6 1.99458 0.00001 -0.00002 0.00003 0.00002 1.99461 A7 2.12908 0.00020 0.00091 0.00114 0.00204 2.13113 A8 2.04447 -0.00009 -0.00003 -0.00029 -0.00032 2.04415 A9 2.04447 -0.00009 -0.00003 -0.00029 -0.00032 2.04415 A10 1.81212 -0.00002 -0.00115 -0.00044 -0.00158 1.81053 A11 2.08813 -0.00009 -0.00011 -0.00047 -0.00059 2.08754 A12 2.07289 0.00007 0.00079 0.00037 0.00115 2.07403 A13 1.77785 0.00021 0.00142 0.00301 0.00443 1.78229 A14 1.58886 -0.00017 -0.00149 -0.00251 -0.00399 1.58487 A15 1.99458 0.00001 -0.00002 0.00003 0.00002 1.99461 A16 1.81212 -0.00002 -0.00115 -0.00044 -0.00158 1.81053 A17 1.58886 -0.00017 -0.00149 -0.00251 -0.00399 1.58487 A18 1.77785 0.00021 0.00142 0.00301 0.00443 1.78229 A19 2.07289 0.00007 0.00079 0.00037 0.00115 2.07403 A20 2.08813 -0.00009 -0.00011 -0.00047 -0.00059 2.08754 A21 1.99458 0.00001 -0.00002 0.00003 0.00002 1.99461 A22 2.12908 0.00020 0.00091 0.00114 0.00204 2.13113 A23 2.04447 -0.00009 -0.00003 -0.00029 -0.00032 2.04415 A24 2.04447 -0.00009 -0.00003 -0.00029 -0.00032 2.04415 A25 1.81212 -0.00002 -0.00115 -0.00044 -0.00158 1.81053 A26 1.58886 -0.00017 -0.00149 -0.00251 -0.00399 1.58487 A27 1.77785 0.00021 0.00142 0.00301 0.00443 1.78229 A28 2.07289 0.00007 0.00079 0.00037 0.00115 2.07403 A29 2.08813 -0.00009 -0.00011 -0.00047 -0.00059 2.08754 A30 1.99458 0.00001 -0.00002 0.00003 0.00002 1.99461 D1 1.11086 -0.00007 0.00192 0.00027 0.00219 1.11305 D2 -1.63968 -0.00012 -0.00048 -0.00128 -0.00176 -1.64145 D3 3.07539 0.00013 0.00282 0.00350 0.00632 3.08171 D4 0.32485 0.00008 0.00042 0.00195 0.00237 0.32722 D5 -0.61692 0.00012 0.00411 0.00338 0.00749 -0.60943 D6 2.91572 0.00007 0.00170 0.00184 0.00354 2.91926 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09456 -0.00002 -0.00019 0.00042 0.00022 -2.09434 D9 2.17991 -0.00002 0.00002 0.00063 0.00065 2.18056 D10 -2.17991 0.00002 -0.00002 -0.00063 -0.00065 -2.18056 D11 2.00871 0.00000 -0.00020 -0.00021 -0.00042 2.00829 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09456 0.00002 0.00019 -0.00042 -0.00022 2.09434 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00871 0.00000 0.00020 0.00021 0.00042 -2.00829 D16 -1.11086 0.00007 -0.00192 -0.00027 -0.00219 -1.11305 D17 -3.07539 -0.00013 -0.00282 -0.00350 -0.00632 -3.08171 D18 0.61692 -0.00012 -0.00411 -0.00338 -0.00749 0.60943 D19 1.63968 0.00012 0.00048 0.00128 0.00176 1.64145 D20 -0.32485 -0.00008 -0.00042 -0.00195 -0.00237 -0.32722 D21 -2.91572 -0.00007 -0.00170 -0.00184 -0.00354 -2.91926 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09456 0.00002 0.00019 -0.00042 -0.00022 2.09434 D24 -2.17991 0.00002 -0.00002 -0.00063 -0.00065 -2.18056 D25 2.17991 -0.00002 0.00002 0.00063 0.00065 2.18056 D26 -2.00871 0.00000 0.00020 0.00021 0.00042 -2.00829 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09456 -0.00002 -0.00019 0.00042 0.00022 -2.09434 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00871 0.00000 -0.00020 -0.00021 -0.00042 2.00829 D31 1.11086 -0.00007 0.00192 0.00027 0.00219 1.11305 D32 -1.63968 -0.00012 -0.00048 -0.00128 -0.00176 -1.64145 D33 -0.61692 0.00012 0.00411 0.00338 0.00749 -0.60943 D34 2.91572 0.00007 0.00170 0.00184 0.00354 2.91926 D35 3.07539 0.00013 0.00282 0.00350 0.00632 3.08171 D36 0.32485 0.00008 0.00042 0.00195 0.00237 0.32722 D37 -1.11086 0.00007 -0.00192 -0.00027 -0.00219 -1.11305 D38 0.61692 -0.00012 -0.00411 -0.00338 -0.00749 0.60943 D39 -3.07539 -0.00013 -0.00282 -0.00350 -0.00632 -3.08171 D40 1.63968 0.00012 0.00048 0.00128 0.00176 1.64145 D41 -2.91572 -0.00007 -0.00170 -0.00184 -0.00354 -2.91926 D42 -0.32485 -0.00008 -0.00042 -0.00195 -0.00237 -0.32722 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.012663 0.001800 NO RMS Displacement 0.003287 0.001200 NO Predicted change in Energy=-1.601159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018689 0.021573 -0.004795 2 6 0 -0.013444 0.033401 1.388952 3 6 0 1.169861 0.021573 2.125394 4 6 0 2.079199 -1.906357 1.618024 5 6 0 1.170587 -2.476919 0.728316 6 6 0 0.890649 -1.906357 -0.512164 7 1 0 -0.964965 -0.025066 -0.537972 8 1 0 -0.916488 -0.315180 1.892810 9 1 0 0.420869 -3.150573 1.146625 10 1 0 1.690514 -1.404669 -1.050994 11 1 0 0.133789 -2.354586 -1.151027 12 1 0 0.768482 0.550175 -0.536541 13 1 0 1.126615 -0.025066 3.210680 14 1 0 2.035782 0.550175 1.734789 15 1 0 2.957814 -1.404669 1.220336 16 1 0 2.225369 -2.354586 2.597625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393807 0.000000 3 C 2.439335 1.393807 0.000000 4 C 3.278962 2.862568 2.191172 0.000000 5 C 2.862568 2.853082 2.862568 1.393807 0.000000 6 C 2.191172 2.862568 3.278962 2.439335 1.393807 7 H 1.087148 2.149848 3.413675 4.177860 3.489363 8 H 2.126111 1.091270 2.126111 3.403159 3.222583 9 H 3.403159 3.222583 3.403159 2.126111 1.091270 10 H 2.459690 3.305277 3.520608 2.743433 2.141492 11 H 2.642580 3.489363 4.177860 3.413675 2.149848 12 H 1.087112 2.141492 2.743433 3.520608 3.305277 13 H 3.413675 2.149848 1.087148 2.642580 3.489363 14 H 2.743433 2.141492 1.087112 2.459690 3.305277 15 H 3.520608 3.305277 2.459690 1.087112 2.141492 16 H 4.177860 3.489363 2.642580 1.087148 2.149848 6 7 8 9 10 6 C 0.000000 7 H 2.642580 0.000000 8 H 3.403159 2.448513 0.000000 9 H 2.126111 3.811456 3.222540 0.000000 10 H 1.087112 3.036127 4.080370 3.080537 0.000000 11 H 1.087148 2.647595 3.811456 2.448513 1.826402 12 H 2.459690 1.826402 3.080537 4.080370 2.221761 13 H 4.177860 4.292680 2.448513 3.811456 4.514770 14 H 3.520608 3.807995 3.080537 4.080370 3.420703 15 H 2.743433 4.514770 4.080370 3.080537 2.600959 16 H 3.413675 5.043497 3.811456 2.448513 3.807995 11 12 13 14 15 11 H 0.000000 12 H 3.036127 0.000000 13 H 5.043497 3.807995 0.000000 14 H 4.514770 2.600959 1.826402 0.000000 15 H 3.807995 3.420703 3.036127 2.221761 0.000000 16 H 4.292680 4.514770 2.647595 3.036127 1.826402 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 1.219667 1.095586 0.176690 2 6 0 0.000000 1.426541 -0.411169 3 6 0 -1.219667 1.095586 0.176690 4 6 0 -1.219667 -1.095586 0.176690 5 6 0 0.000000 -1.426541 -0.411169 6 6 0 1.219667 -1.095586 0.176690 7 1 0 2.146340 1.323797 -0.343973 8 1 0 0.000000 1.611270 -1.486689 9 1 0 0.000000 -1.611270 -1.486689 10 1 0 1.300480 -1.110880 1.260686 11 1 0 2.146340 -1.323797 -0.343973 12 1 0 1.300480 1.110880 1.260686 13 1 0 -2.146340 1.323797 -0.343973 14 1 0 -1.300480 1.110880 1.260686 15 1 0 -1.300480 -1.110880 1.260686 16 1 0 -2.146340 -1.323797 -0.343973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455190 3.5940084 2.2917474 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4617764331 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= 20573309. SCF Done: E(RB+HF-LYP) = -234.543076590 A.U. after 8 cycles Convg = 0.2370D-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 -0.000248880 0.000590681 -0.000037217 2 6 0.000012438 -0.000215011 -0.000006940 3 6 -0.000099037 0.000590681 0.000231340 4 6 0.000410904 -0.000490469 -0.000053184 5 6 -0.000150200 0.000129805 0.000083805 6 6 0.000261061 -0.000490469 -0.000321742 7 1 0.000020174 -0.000067400 -0.000009975 8 1 0.000039602 0.000096911 -0.000022096 9 1 0.000092487 -0.000015213 -0.000051604 10 1 -0.000078130 0.000017113 0.000091992 11 1 -0.000037914 0.000055754 0.000022435 12 1 -0.000021041 -0.000103925 0.000060139 13 1 0.000019084 -0.000067400 -0.000011929 14 1 -0.000062228 -0.000103925 -0.000013679 15 1 -0.000119317 0.000017113 0.000018174 16 1 -0.000039004 0.000055754 0.000020482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590681 RMS 0.000196019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000409502 RMS 0.000073971 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= 1.29D+00 RLast= 2.96D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00666 0.01514 0.01686 0.02462 0.02493 Eigenvalues --- 0.04369 0.04525 0.05477 0.05746 0.06269 Eigenvalues --- 0.06463 0.06703 0.06920 0.06999 0.07536 Eigenvalues --- 0.07928 0.08071 0.08322 0.08364 0.08652 Eigenvalues --- 0.08893 0.10092 0.12282 0.14939 0.14960 Eigenvalues --- 0.16027 0.19380 0.21903 0.36432 0.36491 Eigenvalues --- 0.36702 0.36702 0.36702 0.36737 0.36737 Eigenvalues --- 0.36737 0.36784 0.38632 0.43894 0.46523 Eigenvalues --- 0.48316 0.512301000.000001000.000001000.00000 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=-7.16453274D-06. Quartic linear search produced a step of 0.41978. Iteration 1 RMS(Cart)= 0.00216986 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63391 0.00008 -0.00073 0.00042 -0.00031 2.63361 R2 4.14072 0.00041 0.00425 0.00612 0.01037 4.15109 R3 2.05441 -0.00001 -0.00015 0.00012 -0.00003 2.05438 R4 2.05434 -0.00010 -0.00017 -0.00009 -0.00025 2.05409 R5 2.63391 0.00008 -0.00073 0.00042 -0.00031 2.63361 R6 2.06220 -0.00007 -0.00008 -0.00002 -0.00010 2.06210 R7 4.14072 0.00041 0.00425 0.00612 0.01037 4.15109 R8 2.05441 -0.00001 -0.00015 0.00012 -0.00003 2.05438 R9 2.05434 -0.00010 -0.00017 -0.00009 -0.00025 2.05409 R10 2.63391 0.00008 -0.00073 0.00042 -0.00031 2.63361 R11 2.05434 -0.00010 -0.00017 -0.00009 -0.00025 2.05409 R12 2.05441 -0.00001 -0.00015 0.00012 -0.00003 2.05438 R13 2.63391 0.00008 -0.00073 0.00042 -0.00031 2.63361 R14 2.06220 -0.00007 -0.00008 -0.00002 -0.00010 2.06210 R15 2.05434 -0.00010 -0.00017 -0.00009 -0.00025 2.05409 R16 2.05441 -0.00001 -0.00015 0.00012 -0.00003 2.05438 A1 1.81053 -0.00002 -0.00066 -0.00072 -0.00138 1.80915 A2 2.08754 0.00003 -0.00025 0.00054 0.00029 2.08783 A3 2.07403 0.00000 0.00048 0.00019 0.00067 2.07470 A4 1.78229 -0.00003 0.00186 -0.00046 0.00140 1.78369 A5 1.58487 -0.00004 -0.00168 -0.00111 -0.00278 1.58208 A6 1.99461 0.00002 0.00001 0.00046 0.00047 1.99508 A7 2.13113 0.00006 0.00086 0.00074 0.00160 2.13272 A8 2.04415 -0.00002 -0.00013 0.00009 -0.00005 2.04410 A9 2.04415 -0.00002 -0.00013 0.00009 -0.00005 2.04410 A10 1.81053 -0.00002 -0.00066 -0.00072 -0.00138 1.80915 A11 2.08754 0.00003 -0.00025 0.00054 0.00029 2.08783 A12 2.07403 0.00000 0.00048 0.00019 0.00067 2.07470 A13 1.78229 -0.00003 0.00186 -0.00046 0.00140 1.78369 A14 1.58487 -0.00004 -0.00168 -0.00111 -0.00278 1.58208 A15 1.99461 0.00002 0.00001 0.00046 0.00047 1.99508 A16 1.81053 -0.00002 -0.00066 -0.00072 -0.00138 1.80915 A17 1.58487 -0.00004 -0.00168 -0.00111 -0.00278 1.58208 A18 1.78229 -0.00003 0.00186 -0.00046 0.00140 1.78369 A19 2.07403 0.00000 0.00048 0.00019 0.00067 2.07470 A20 2.08754 0.00003 -0.00025 0.00054 0.00029 2.08783 A21 1.99461 0.00002 0.00001 0.00046 0.00047 1.99508 A22 2.13113 0.00006 0.00086 0.00074 0.00160 2.13272 A23 2.04415 -0.00002 -0.00013 0.00009 -0.00005 2.04410 A24 2.04415 -0.00002 -0.00013 0.00009 -0.00005 2.04410 A25 1.81053 -0.00002 -0.00066 -0.00072 -0.00138 1.80915 A26 1.58487 -0.00004 -0.00168 -0.00111 -0.00278 1.58208 A27 1.78229 -0.00003 0.00186 -0.00046 0.00140 1.78369 A28 2.07403 0.00000 0.00048 0.00019 0.00067 2.07470 A29 2.08754 0.00003 -0.00025 0.00054 0.00029 2.08783 A30 1.99461 0.00002 0.00001 0.00046 0.00047 1.99508 D1 1.11305 0.00000 0.00092 0.00110 0.00202 1.11507 D2 -1.64145 -0.00004 -0.00074 -0.00158 -0.00232 -1.64376 D3 3.08171 -0.00003 0.00265 0.00028 0.00293 3.08465 D4 0.32722 -0.00007 0.00099 -0.00240 -0.00140 0.32581 D5 -0.60943 0.00006 0.00315 0.00278 0.00592 -0.60350 D6 2.91926 0.00003 0.00149 0.00010 0.00159 2.92085 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09434 0.00002 0.00009 0.00023 0.00032 -2.09402 D9 2.18056 0.00002 0.00027 0.00008 0.00036 2.18091 D10 -2.18056 -0.00002 -0.00027 -0.00008 -0.00036 -2.18091 D11 2.00829 0.00000 -0.00018 0.00015 -0.00003 2.00826 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09434 -0.00002 -0.00009 -0.00023 -0.00032 2.09402 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00829 0.00000 0.00018 -0.00015 0.00003 -2.00826 D16 -1.11305 0.00000 -0.00092 -0.00110 -0.00202 -1.11507 D17 -3.08171 0.00003 -0.00265 -0.00028 -0.00293 -3.08465 D18 0.60943 -0.00006 -0.00315 -0.00278 -0.00592 0.60350 D19 1.64145 0.00004 0.00074 0.00158 0.00232 1.64376 D20 -0.32722 0.00007 -0.00099 0.00240 0.00140 -0.32581 D21 -2.91926 -0.00003 -0.00149 -0.00010 -0.00159 -2.92085 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09434 -0.00002 -0.00009 -0.00023 -0.00032 2.09402 D24 -2.18056 -0.00002 -0.00027 -0.00008 -0.00036 -2.18091 D25 2.18056 0.00002 0.00027 0.00008 0.00036 2.18091 D26 -2.00829 0.00000 0.00018 -0.00015 0.00003 -2.00826 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09434 0.00002 0.00009 0.00023 0.00032 -2.09402 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00829 0.00000 -0.00018 0.00015 -0.00003 2.00826 D31 1.11305 0.00000 0.00092 0.00110 0.00202 1.11507 D32 -1.64145 -0.00004 -0.00074 -0.00158 -0.00232 -1.64376 D33 -0.60943 0.00006 0.00315 0.00278 0.00592 -0.60350 D34 2.91926 0.00003 0.00149 0.00010 0.00159 2.92085 D35 3.08171 -0.00003 0.00265 0.00028 0.00293 3.08465 D36 0.32722 -0.00007 0.00099 -0.00240 -0.00140 0.32581 D37 -1.11305 0.00000 -0.00092 -0.00110 -0.00202 -1.11507 D38 0.60943 -0.00006 -0.00315 -0.00278 -0.00592 0.60350 D39 -3.08171 0.00003 -0.00265 -0.00028 -0.00293 -3.08465 D40 1.64145 0.00004 0.00074 0.00158 0.00232 1.64376 D41 -2.91926 -0.00003 -0.00149 -0.00010 -0.00159 -2.92085 D42 -0.32722 0.00007 -0.00099 0.00240 0.00140 -0.32581 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.007183 0.001800 NO RMS Displacement 0.002171 0.001200 NO Predicted change in Energy=-5.534889D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020117 0.023929 -0.004451 2 6 0 -0.013783 0.034145 1.389141 3 6 0 1.168818 0.023929 2.126429 4 6 0 2.080435 -1.908832 1.617788 5 6 0 1.170944 -2.477652 0.728117 6 6 0 0.891499 -1.908832 -0.513092 7 1 0 -0.966676 -0.021265 -0.537215 8 1 0 -0.917215 -0.312952 1.893216 9 1 0 0.422097 -3.152492 1.145940 10 1 0 1.690102 -1.404522 -1.051077 11 1 0 0.135588 -2.358228 -1.152229 12 1 0 0.768303 0.549828 -0.536755 13 1 0 1.125072 -0.021265 3.211739 14 1 0 2.035870 0.549828 1.735054 15 1 0 2.957669 -1.404522 1.220731 16 1 0 2.227337 -2.358228 2.596725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393644 0.000000 3 C 2.440126 1.393644 0.000000 4 C 3.283220 2.865865 2.196662 0.000000 5 C 2.865865 2.854760 2.865865 1.393644 0.000000 6 C 2.196662 2.865865 3.283220 2.440126 1.393644 7 H 1.087132 2.149866 3.414290 4.182324 3.493468 8 H 2.125891 1.091218 2.125891 3.407139 3.225491 9 H 3.407139 3.225491 3.407139 2.125891 1.091218 10 H 2.461859 3.305700 3.522606 2.743999 2.141649 11 H 2.648832 3.493468 4.182324 3.414290 2.149866 12 H 1.086979 2.141649 2.743999 3.522606 3.305700 13 H 3.414290 2.149866 1.087132 2.648832 3.493468 14 H 2.743999 2.141649 1.086979 2.461859 3.305700 15 H 3.522606 3.305700 2.461859 1.086979 2.141649 16 H 4.182324 3.493468 2.648832 1.087132 2.149866 6 7 8 9 10 6 C 0.000000 7 H 2.648832 0.000000 8 H 3.407139 2.448371 0.000000 9 H 2.125891 3.816580 3.227254 0.000000 10 H 1.086979 3.039067 4.081482 3.080603 0.000000 11 H 1.087132 2.656055 3.816580 2.448371 1.826554 12 H 2.461859 1.826554 3.080603 4.081482 2.221200 13 H 4.182324 4.293025 2.448371 3.816580 4.517108 14 H 3.522606 3.808495 3.080603 4.081482 3.420756 15 H 2.743999 4.517108 4.081482 3.080603 2.601507 16 H 3.414290 5.048237 3.816580 2.448371 3.808495 11 12 13 14 15 11 H 0.000000 12 H 3.039067 0.000000 13 H 5.048237 3.808495 0.000000 14 H 4.517108 2.601507 1.826554 0.000000 15 H 3.808495 3.420756 3.039067 2.221200 0.000000 16 H 4.293025 4.517108 2.656055 3.039067 1.826554 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 1.220063 1.098331 0.176616 2 6 0 0.000000 1.427380 -0.411105 3 6 0 -1.220063 1.098331 0.176616 4 6 0 -1.220063 -1.098331 0.176616 5 6 0 0.000000 -1.427380 -0.411105 6 6 0 1.220063 -1.098331 0.176616 7 1 0 2.146513 1.328027 -0.343754 8 1 0 0.000000 1.613627 -1.486312 9 1 0 0.000000 -1.613627 -1.486312 10 1 0 1.300754 -1.110600 1.260527 11 1 0 2.146513 -1.328027 -0.343754 12 1 0 1.300754 1.110600 1.260527 13 1 0 -2.146513 1.328027 -0.343754 14 1 0 -1.300754 1.110600 1.260527 15 1 0 -1.300754 -1.110600 1.260527 16 1 0 -2.146513 -1.328027 -0.343754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4437542 3.5838773 2.2870112 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3347021390 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= 20573601. SCF Done: E(RB+HF-LYP) = -234.543084417 A.U. after 7 cycles Convg = 0.6193D-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 -0.000158272 0.000449048 0.000016008 2 6 -0.000008604 -0.000156257 0.000004801 3 6 -0.000096745 0.000449048 0.000126281 4 6 0.000288782 -0.000368327 -0.000088826 5 6 -0.000118830 0.000077439 0.000066302 6 6 0.000227255 -0.000368327 -0.000199099 7 1 0.000045378 -0.000165730 -0.000020266 8 1 0.000012765 0.000090697 -0.000007123 9 1 0.000073234 -0.000037506 -0.000040861 10 1 -0.000010545 -0.000008206 0.000056542 11 1 -0.000095178 0.000132269 0.000058157 12 1 -0.000002039 -0.000026240 0.000051796 13 1 0.000041078 -0.000165730 -0.000027972 14 1 -0.000045148 -0.000026240 -0.000025467 15 1 -0.000053654 -0.000008206 -0.000020721 16 1 -0.000099477 0.000132269 0.000050452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449048 RMS 0.000151860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000254924 RMS 0.000059550 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= 2.24D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00666 0.01087 0.01516 0.02459 0.02477 Eigenvalues --- 0.04355 0.04529 0.05470 0.05922 0.06270 Eigenvalues --- 0.06475 0.06593 0.06702 0.06908 0.07488 Eigenvalues --- 0.07919 0.08069 0.08316 0.08364 0.08723 Eigenvalues --- 0.08901 0.10083 0.13489 0.14963 0.14982 Eigenvalues --- 0.16004 0.19376 0.22645 0.36432 0.36495 Eigenvalues --- 0.36702 0.36702 0.36702 0.36737 0.36737 Eigenvalues --- 0.36737 0.36804 0.38393 0.43904 0.46527 Eigenvalues --- 0.48323 0.508621000.000001000.000001000.00000 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=-4.00356476D-06. Quartic linear search produced a step of 0.70418. Iteration 1 RMS(Cart)= 0.00166322 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63361 0.00001 -0.00022 -0.00019 -0.00041 2.63320 R2 4.15109 0.00025 0.00731 0.00340 0.01071 4.16180 R3 2.05438 -0.00002 -0.00002 -0.00007 -0.00009 2.05429 R4 2.05409 -0.00004 -0.00018 0.00001 -0.00017 2.05392 R5 2.63361 0.00001 -0.00022 -0.00019 -0.00041 2.63320 R6 2.06210 -0.00004 -0.00007 -0.00001 -0.00008 2.06202 R7 4.15109 0.00025 0.00731 0.00340 0.01071 4.16180 R8 2.05438 -0.00002 -0.00002 -0.00007 -0.00009 2.05429 R9 2.05409 -0.00004 -0.00018 0.00001 -0.00017 2.05392 R10 2.63361 0.00001 -0.00022 -0.00019 -0.00041 2.63320 R11 2.05409 -0.00004 -0.00018 0.00001 -0.00017 2.05392 R12 2.05438 -0.00002 -0.00002 -0.00007 -0.00009 2.05429 R13 2.63361 0.00001 -0.00022 -0.00019 -0.00041 2.63320 R14 2.06210 -0.00004 -0.00007 -0.00001 -0.00008 2.06202 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 1.80915 0.00000 -0.00097 -0.00036 -0.00133 1.80782 A2 2.08783 0.00005 0.00021 0.00030 0.00050 2.08833 A3 2.07470 -0.00002 0.00047 0.00019 0.00065 2.07535 A4 1.78369 -0.00012 0.00099 -0.00139 -0.00040 1.78328 A5 1.58208 0.00001 -0.00196 -0.00023 -0.00218 1.57990 A6 1.99508 0.00002 0.00033 0.00057 0.00090 1.99598 A7 2.13272 -0.00006 0.00112 -0.00011 0.00101 2.13373 A8 2.04410 0.00003 -0.00004 0.00025 0.00021 2.04430 A9 2.04410 0.00003 -0.00004 0.00025 0.00021 2.04430 A10 1.80915 0.00000 -0.00097 -0.00036 -0.00133 1.80782 A11 2.08783 0.00005 0.00021 0.00030 0.00050 2.08833 A12 2.07470 -0.00002 0.00047 0.00019 0.00065 2.07535 A13 1.78369 -0.00012 0.00099 -0.00139 -0.00040 1.78328 A14 1.58208 0.00001 -0.00196 -0.00023 -0.00218 1.57990 A15 1.99508 0.00002 0.00033 0.00057 0.00090 1.99598 A16 1.80915 0.00000 -0.00097 -0.00036 -0.00133 1.80782 A17 1.58208 0.00001 -0.00196 -0.00023 -0.00218 1.57990 A18 1.78369 -0.00012 0.00099 -0.00139 -0.00040 1.78328 A19 2.07470 -0.00002 0.00047 0.00019 0.00065 2.07535 A20 2.08783 0.00005 0.00021 0.00030 0.00050 2.08833 A21 1.99508 0.00002 0.00033 0.00057 0.00090 1.99598 A22 2.13272 -0.00006 0.00112 -0.00011 0.00101 2.13373 A23 2.04410 0.00003 -0.00004 0.00025 0.00021 2.04430 A24 2.04410 0.00003 -0.00004 0.00025 0.00021 2.04430 A25 1.80915 0.00000 -0.00097 -0.00036 -0.00133 1.80782 A26 1.58208 0.00001 -0.00196 -0.00023 -0.00218 1.57990 A27 1.78369 -0.00012 0.00099 -0.00139 -0.00040 1.78328 A28 2.07470 -0.00002 0.00047 0.00019 0.00065 2.07535 A29 2.08783 0.00005 0.00021 0.00030 0.00050 2.08833 A30 1.99508 0.00002 0.00033 0.00057 0.00090 1.99598 D1 1.11507 0.00003 0.00142 0.00084 0.00226 1.11733 D2 -1.64376 0.00002 -0.00163 -0.00035 -0.00198 -1.64574 D3 3.08465 -0.00009 0.00207 -0.00102 0.00105 3.08569 D4 0.32581 -0.00010 -0.00099 -0.00221 -0.00320 0.32262 D5 -0.60350 0.00002 0.00417 0.00126 0.00544 -0.59807 D6 2.92085 0.00001 0.00112 0.00007 0.00119 2.92204 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09402 0.00002 0.00023 -0.00008 0.00015 -2.09387 D9 2.18091 0.00001 0.00025 -0.00045 -0.00020 2.18071 D10 -2.18091 -0.00001 -0.00025 0.00045 0.00020 -2.18071 D11 2.00826 0.00001 -0.00002 0.00037 0.00035 2.00861 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09402 -0.00002 -0.00023 0.00008 -0.00015 2.09387 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00826 -0.00001 0.00002 -0.00037 -0.00035 -2.00861 D16 -1.11507 -0.00003 -0.00142 -0.00084 -0.00226 -1.11733 D17 -3.08465 0.00009 -0.00207 0.00102 -0.00105 -3.08569 D18 0.60350 -0.00002 -0.00417 -0.00126 -0.00544 0.59807 D19 1.64376 -0.00002 0.00163 0.00035 0.00198 1.64574 D20 -0.32581 0.00010 0.00099 0.00221 0.00320 -0.32262 D21 -2.92085 -0.00001 -0.00112 -0.00007 -0.00119 -2.92204 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09402 -0.00002 -0.00023 0.00008 -0.00015 2.09387 D24 -2.18091 -0.00001 -0.00025 0.00045 0.00020 -2.18071 D25 2.18091 0.00001 0.00025 -0.00045 -0.00020 2.18071 D26 -2.00826 -0.00001 0.00002 -0.00037 -0.00035 -2.00861 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09402 0.00002 0.00023 -0.00008 0.00015 -2.09387 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00826 0.00001 -0.00002 0.00037 0.00035 2.00861 D31 1.11507 0.00003 0.00142 0.00084 0.00226 1.11733 D32 -1.64376 0.00002 -0.00163 -0.00035 -0.00198 -1.64574 D33 -0.60350 0.00002 0.00417 0.00126 0.00544 -0.59807 D34 2.92085 0.00001 0.00112 0.00007 0.00119 2.92204 D35 3.08465 -0.00009 0.00207 -0.00102 0.00105 3.08569 D36 0.32581 -0.00010 -0.00099 -0.00221 -0.00320 0.32262 D37 -1.11507 -0.00003 -0.00142 -0.00084 -0.00226 -1.11733 D38 0.60350 -0.00002 -0.00417 -0.00126 -0.00544 0.59807 D39 -3.08465 0.00009 -0.00207 0.00102 -0.00105 -3.08569 D40 1.64376 -0.00002 0.00163 0.00035 0.00198 1.64574 D41 -2.92085 -0.00001 -0.00112 -0.00007 -0.00119 -2.92204 D42 -0.32581 0.00010 0.00099 0.00221 0.00320 -0.32262 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.004766 0.001800 NO RMS Displacement 0.001664 0.001200 NO Predicted change in Energy=-3.586106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021318 0.026451 -0.003953 2 6 0 -0.014305 0.034933 1.389432 3 6 0 1.167764 0.026451 2.127189 4 6 0 2.081731 -1.911295 1.617236 5 6 0 1.171234 -2.478583 0.727955 6 6 0 0.892649 -1.911295 -0.513906 7 1 0 -0.967781 -0.019188 -0.536753 8 1 0 -0.918062 -0.310917 1.893688 9 1 0 0.423119 -3.154419 1.145369 10 1 0 1.690362 -1.404918 -1.051088 11 1 0 0.136470 -2.360362 -1.152875 12 1 0 0.768182 0.550239 -0.536553 13 1 0 1.124099 -0.019188 3.212437 14 1 0 2.035635 0.550239 1.735051 15 1 0 2.957815 -1.404918 1.220515 16 1 0 2.228350 -2.360362 2.596314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393429 0.000000 3 C 2.440427 1.393429 0.000000 4 C 3.287238 2.869332 2.202328 0.000000 5 C 2.869332 2.856715 2.869332 1.393429 0.000000 6 C 2.202328 2.869332 3.287238 2.440427 1.393429 7 H 1.087084 2.149939 3.414561 4.185602 3.496212 8 H 2.125796 1.091175 2.125796 3.411216 3.228447 9 H 3.411216 3.228447 3.411216 2.125796 1.091175 10 H 2.464783 3.306841 3.524680 2.744001 2.141785 11 H 2.653638 3.496212 4.185602 3.414561 2.149939 12 H 1.086889 2.141785 2.744001 3.524680 3.306841 13 H 3.414561 2.149939 1.087084 2.653638 3.496212 14 H 2.744001 2.141785 1.086889 2.464783 3.306841 15 H 3.524680 3.306841 2.464783 1.086889 2.141785 16 H 4.185602 3.496212 2.653638 1.087084 2.149939 6 7 8 9 10 6 C 0.000000 7 H 2.653638 0.000000 8 H 3.411216 2.448392 0.000000 9 H 2.125796 3.820185 3.231757 0.000000 10 H 1.086889 3.041465 4.083187 3.080760 0.000000 11 H 1.087084 2.660841 3.820185 2.448392 1.826969 12 H 2.464783 1.826969 3.080760 4.083187 2.222116 13 H 4.185602 4.293295 2.448392 3.820185 4.518688 14 H 3.524680 3.808654 3.080760 4.083187 3.421172 15 H 2.744001 4.518688 4.083187 3.080760 2.601272 16 H 3.414561 5.050986 3.820185 2.448392 3.808654 11 12 13 14 15 11 H 0.000000 12 H 3.041465 0.000000 13 H 5.050986 3.808654 0.000000 14 H 4.518688 2.601272 1.826969 0.000000 15 H 3.808654 3.421172 3.041465 2.222116 0.000000 16 H 4.293295 4.518688 2.660841 3.041465 1.826969 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 1.101164 0.176684 2 6 0 0.000000 1.428357 -0.411250 3 6 0 -1.220213 1.101164 0.176684 4 6 0 -1.220213 -1.101164 0.176684 5 6 0 0.000000 -1.428357 -0.411250 6 6 0 1.220213 -1.101164 0.176684 7 1 0 2.146648 1.330420 -0.343808 8 1 0 0.000000 1.615878 -1.486192 9 1 0 0.000000 -1.615878 -1.486192 10 1 0 1.300636 -1.111058 1.260548 11 1 0 2.146648 -1.330420 -0.343808 12 1 0 1.300636 1.111058 1.260548 13 1 0 -2.146648 1.330420 -0.343808 14 1 0 -1.300636 1.111058 1.260548 15 1 0 -1.300636 -1.111058 1.260548 16 1 0 -2.146648 -1.330420 -0.343808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428788 3.5733818 2.2825772 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2140287515 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= 20573601. SCF Done: E(RB+HF-LYP) = -234.543089401 A.U. after 7 cycles Convg = 0.6720D-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 -0.000089095 0.000256710 0.000014476 2 6 -0.000004747 -0.000109101 0.000002649 3 6 -0.000059110 0.000256710 0.000068216 4 6 0.000161833 -0.000211722 -0.000055060 5 6 -0.000082278 0.000055276 0.000045907 6 6 0.000131848 -0.000211722 -0.000108800 7 1 0.000053256 -0.000164577 -0.000033858 8 1 0.000006446 0.000052359 -0.000003597 9 1 0.000041772 -0.000022536 -0.000023307 10 1 0.000012876 -0.000022581 0.000025875 11 1 -0.000091784 0.000142929 0.000047068 12 1 -0.000003076 0.000011241 0.000034776 13 1 0.000056783 -0.000164577 -0.000027538 14 1 -0.000031209 0.000011241 -0.000015646 15 1 -0.000015257 -0.000022581 -0.000024547 16 1 -0.000088258 0.000142929 0.000053387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256710 RMS 0.000097393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000135305 RMS 0.000050307 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= 2.17D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00665 0.00856 0.01518 0.02403 0.02456 Eigenvalues --- 0.04346 0.04535 0.04992 0.05467 0.06266 Eigenvalues --- 0.06483 0.06697 0.06896 0.06902 0.07457 Eigenvalues --- 0.07917 0.08068 0.08312 0.08363 0.08903 Eigenvalues --- 0.08973 0.10072 0.12342 0.14985 0.15003 Eigenvalues --- 0.15981 0.19367 0.22003 0.36432 0.36478 Eigenvalues --- 0.36702 0.36702 0.36702 0.36737 0.36737 Eigenvalues --- 0.36737 0.36777 0.38028 0.43915 0.46531 Eigenvalues --- 0.48328 0.510801000.000001000.000001000.00000 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=-2.40097805D-06. Quartic linear search produced a step of 0.62545. Iteration 1 RMS(Cart)= 0.00093164 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 2.63320 0.00000 -0.00025 -0.00003 -0.00028 2.63292 R2 4.16180 0.00009 0.00670 0.00054 0.00724 4.16904 R3 2.05429 -0.00002 -0.00006 -0.00011 -0.00016 2.05413 R4 2.05392 -0.00001 -0.00011 -0.00009 -0.00019 2.05373 R5 2.63320 0.00000 -0.00025 -0.00003 -0.00028 2.63292 R6 2.06202 -0.00002 -0.00005 -0.00012 -0.00017 2.06185 R7 4.16180 0.00009 0.00670 0.00054 0.00724 4.16904 R8 2.05429 -0.00002 -0.00006 -0.00011 -0.00016 2.05413 R9 2.05392 -0.00001 -0.00011 -0.00009 -0.00019 2.05373 R10 2.63320 0.00000 -0.00025 -0.00003 -0.00028 2.63292 R11 2.05392 -0.00001 -0.00011 -0.00009 -0.00019 2.05373 R12 2.05429 -0.00002 -0.00006 -0.00011 -0.00016 2.05413 R13 2.63320 0.00000 -0.00025 -0.00003 -0.00028 2.63292 R14 2.06202 -0.00002 -0.00005 -0.00012 -0.00017 2.06185 R15 2.05392 -0.00001 -0.00011 -0.00009 -0.00019 2.05373 R16 2.05429 -0.00002 -0.00006 -0.00011 -0.00016 2.05413 A1 1.80782 -0.00001 -0.00083 -0.00015 -0.00098 1.80684 A2 2.08833 0.00006 0.00031 0.00038 0.00069 2.08902 A3 2.07535 -0.00003 0.00041 -0.00002 0.00038 2.07573 A4 1.78328 -0.00014 -0.00025 -0.00153 -0.00178 1.78150 A5 1.57990 0.00005 -0.00137 0.00046 -0.00091 1.57899 A6 1.99598 0.00001 0.00056 0.00029 0.00085 1.99682 A7 2.13373 -0.00006 0.00063 -0.00021 0.00042 2.13415 A8 2.04430 0.00003 0.00013 0.00012 0.00024 2.04455 A9 2.04430 0.00003 0.00013 0.00012 0.00024 2.04455 A10 1.80782 -0.00001 -0.00083 -0.00015 -0.00098 1.80684 A11 2.08833 0.00006 0.00031 0.00038 0.00069 2.08902 A12 2.07535 -0.00003 0.00041 -0.00002 0.00038 2.07573 A13 1.78328 -0.00014 -0.00025 -0.00153 -0.00178 1.78150 A14 1.57990 0.00005 -0.00137 0.00046 -0.00091 1.57899 A15 1.99598 0.00001 0.00056 0.00029 0.00085 1.99682 A16 1.80782 -0.00001 -0.00083 -0.00015 -0.00098 1.80684 A17 1.57990 0.00005 -0.00137 0.00046 -0.00091 1.57899 A18 1.78328 -0.00014 -0.00025 -0.00153 -0.00178 1.78150 A19 2.07535 -0.00003 0.00041 -0.00002 0.00038 2.07573 A20 2.08833 0.00006 0.00031 0.00038 0.00069 2.08902 A21 1.99598 0.00001 0.00056 0.00029 0.00085 1.99682 A22 2.13373 -0.00006 0.00063 -0.00021 0.00042 2.13415 A23 2.04430 0.00003 0.00013 0.00012 0.00024 2.04455 A24 2.04430 0.00003 0.00013 0.00012 0.00024 2.04455 A25 1.80782 -0.00001 -0.00083 -0.00015 -0.00098 1.80684 A26 1.57990 0.00005 -0.00137 0.00046 -0.00091 1.57899 A27 1.78328 -0.00014 -0.00025 -0.00153 -0.00178 1.78150 A28 2.07535 -0.00003 0.00041 -0.00002 0.00038 2.07573 A29 2.08833 0.00006 0.00031 0.00038 0.00069 2.08902 A30 1.99598 0.00001 0.00056 0.00029 0.00085 1.99682 D1 1.11733 0.00005 0.00142 0.00044 0.00186 1.11919 D2 -1.64574 0.00005 -0.00124 0.00035 -0.00089 -1.64663 D3 3.08569 -0.00009 0.00066 -0.00139 -0.00073 3.08496 D4 0.32262 -0.00009 -0.00200 -0.00148 -0.00348 0.31913 D5 -0.59807 0.00001 0.00340 0.00000 0.00340 -0.59467 D6 2.92204 0.00000 0.00075 -0.00010 0.00065 2.92269 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09387 0.00001 0.00009 -0.00008 0.00001 -2.09386 D9 2.18071 0.00001 -0.00013 -0.00032 -0.00045 2.18027 D10 -2.18071 -0.00001 0.00013 0.00032 0.00045 -2.18027 D11 2.00861 0.00001 0.00022 0.00024 0.00046 2.00906 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09387 -0.00001 -0.00009 0.00008 -0.00001 2.09386 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00861 -0.00001 -0.00022 -0.00024 -0.00046 -2.00906 D16 -1.11733 -0.00005 -0.00142 -0.00044 -0.00186 -1.11919 D17 -3.08569 0.00009 -0.00066 0.00139 0.00073 -3.08496 D18 0.59807 -0.00001 -0.00340 0.00000 -0.00340 0.59467 D19 1.64574 -0.00005 0.00124 -0.00035 0.00089 1.64663 D20 -0.32262 0.00009 0.00200 0.00148 0.00348 -0.31913 D21 -2.92204 0.00000 -0.00075 0.00010 -0.00065 -2.92269 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09387 -0.00001 -0.00009 0.00008 -0.00001 2.09386 D24 -2.18071 -0.00001 0.00013 0.00032 0.00045 -2.18027 D25 2.18071 0.00001 -0.00013 -0.00032 -0.00045 2.18027 D26 -2.00861 -0.00001 -0.00022 -0.00024 -0.00046 -2.00906 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09387 0.00001 0.00009 -0.00008 0.00001 -2.09386 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00861 0.00001 0.00022 0.00024 0.00046 2.00906 D31 1.11733 0.00005 0.00142 0.00044 0.00186 1.11919 D32 -1.64574 0.00005 -0.00124 0.00035 -0.00089 -1.64663 D33 -0.59807 0.00001 0.00340 0.00000 0.00340 -0.59467 D34 2.92204 0.00000 0.00075 -0.00010 0.00065 2.92269 D35 3.08569 -0.00009 0.00066 -0.00139 -0.00073 3.08496 D36 0.32262 -0.00009 -0.00200 -0.00148 -0.00348 0.31913 D37 -1.11733 -0.00005 -0.00142 -0.00044 -0.00186 -1.11919 D38 0.59807 -0.00001 -0.00340 0.00000 -0.00340 0.59467 D39 -3.08569 0.00009 -0.00066 0.00139 0.00073 -3.08496 D40 1.64574 -0.00005 0.00124 -0.00035 0.00089 1.64663 D41 -2.92204 0.00000 -0.00075 0.00010 -0.00065 -2.92269 D42 -0.32262 0.00009 0.00200 0.00148 0.00348 -0.31913 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.003345 0.001800 NO RMS Displacement 0.000932 0.001200 YES Predicted change in Energy=-2.061288D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021981 0.028221 -0.003593 2 6 0 -0.014692 0.035317 1.389649 3 6 0 1.167110 0.028221 2.127564 4 6 0 2.082667 -1.912896 1.616724 5 6 0 1.171302 -2.479165 0.727917 6 6 0 0.893577 -1.912896 -0.514433 7 1 0 -0.967997 -0.019255 -0.536849 8 1 0 -0.918495 -0.310095 1.893930 9 1 0 0.423482 -3.155284 1.145167 10 1 0 1.690967 -1.405684 -1.051099 11 1 0 0.136260 -2.360443 -1.152975 12 1 0 0.768017 0.551106 -0.536134 13 1 0 1.124067 -0.019255 3.212670 14 1 0 2.035192 0.551106 1.734971 15 1 0 2.958142 -1.405684 1.220006 16 1 0 2.228324 -2.360443 2.596544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393279 0.000000 3 C 2.440444 1.393279 0.000000 4 C 3.289818 2.871587 2.206159 0.000000 5 C 2.871587 2.857812 2.871587 1.393279 0.000000 6 C 2.206159 2.871587 3.289818 2.440444 1.393279 7 H 1.086997 2.150153 3.414678 4.186920 3.496768 8 H 2.125745 1.091086 2.125745 3.413619 3.229815 9 H 3.413619 3.229815 3.413619 2.125745 1.091086 10 H 2.467294 3.308022 3.526246 2.743715 2.141801 11 H 2.655529 3.496768 4.186920 3.414678 2.150153 12 H 1.086787 2.141801 2.743715 3.526246 3.308022 13 H 3.414678 2.150153 1.086997 2.655529 3.496768 14 H 2.743715 2.141801 1.086787 2.467294 3.308022 15 H 3.526246 3.308022 2.467294 1.086787 2.141801 16 H 4.186920 3.496768 2.655529 1.086997 2.150153 6 7 8 9 10 6 C 0.000000 7 H 2.655529 0.000000 8 H 3.413619 2.448617 0.000000 9 H 2.125745 3.821003 3.233674 0.000000 10 H 1.086787 3.042487 4.084459 3.080780 0.000000 11 H 1.086997 2.660856 3.821003 2.448617 1.827309 12 H 2.467294 1.827309 3.080780 4.084459 2.223972 13 H 4.186920 4.293672 2.448617 3.821003 4.519213 14 H 3.526246 3.808624 3.080780 4.084459 3.421944 15 H 2.743715 4.519213 4.084459 3.080780 2.600701 16 H 3.414678 5.051314 3.821003 2.448617 3.808624 11 12 13 14 15 11 H 0.000000 12 H 3.042487 0.000000 13 H 5.051314 3.808624 0.000000 14 H 4.519213 2.600701 1.827309 0.000000 15 H 3.808624 3.421944 3.042487 2.223972 0.000000 16 H 4.293672 4.519213 2.660856 3.042487 1.827309 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 1.220222 1.103080 0.176830 2 6 0 0.000000 1.428906 -0.411491 3 6 0 -1.220222 1.103080 0.176830 4 6 0 -1.220222 -1.103080 0.176830 5 6 0 0.000000 -1.428906 -0.411491 6 6 0 1.220222 -1.103080 0.176830 7 1 0 2.146836 1.330428 -0.343997 8 1 0 0.000000 1.616837 -1.486270 9 1 0 0.000000 -1.616837 -1.486270 10 1 0 1.300351 -1.111986 1.260622 11 1 0 2.146836 -1.330428 -0.343997 12 1 0 1.300351 1.111986 1.260622 13 1 0 -2.146836 1.330428 -0.343997 14 1 0 -1.300351 1.111986 1.260622 15 1 0 -1.300351 -1.111986 1.260622 16 1 0 -2.146836 -1.330428 -0.343997 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424783 3.5667258 2.2799388 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1416265359 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= 20573601. SCF Done: E(RB+HF-LYP) = -234.543092118 A.U. after 7 cycles Convg = 0.5415D-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 -0.000035350 0.000070283 0.000038858 2 6 0.000026255 -0.000048173 -0.000014649 3 6 -0.000051634 0.000070283 0.000009675 4 6 0.000019338 -0.000080187 -0.000029924 5 6 -0.000020784 0.000051557 0.000011596 6 6 0.000035621 -0.000080187 -0.000000740 7 1 0.000018657 -0.000089527 -0.000034786 8 1 -0.000022405 -0.000008837 0.000012501 9 1 -0.000018739 -0.000016610 0.000010455 10 1 0.000034917 0.000002913 -0.000016587 11 1 -0.000059835 0.000076888 0.000009009 12 1 0.000021830 0.000030661 -0.000009285 13 1 0.000039400 -0.000089527 0.000002392 14 1 0.000019366 0.000030661 -0.000013701 15 1 0.000032454 0.000002913 -0.000021003 16 1 -0.000039092 0.000076888 0.000046187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089527 RMS 0.000041589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081839 RMS 0.000031061 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 --- 0.03903 0.04343 0.04542 0.05467 0.06260 Eigenvalues --- 0.06486 0.06691 0.06887 0.07038 0.07350 Eigenvalues --- 0.07921 0.08068 0.08311 0.08361 0.08900 Eigenvalues --- 0.09224 0.09756 0.10060 0.14998 0.15016 Eigenvalues --- 0.15964 0.19358 0.22005 0.36432 0.36493 Eigenvalues --- 0.36702 0.36702 0.36702 0.36737 0.36737 Eigenvalues --- 0.36737 0.36767 0.40196 0.43922 0.46534 Eigenvalues --- 0.48332 0.514291000.000001000.000001000.00000 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=-7.74942942D-07. Quartic linear search produced a step of 0.46503. Iteration 1 RMS(Cart)= 0.00065728 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 2.63292 0.00000 -0.00013 0.00005 -0.00008 2.63283 R2 4.16904 -0.00002 0.00337 -0.00172 0.00165 4.17068 R3 2.05413 0.00000 -0.00008 0.00001 -0.00007 2.05406 R4 2.05373 0.00004 -0.00009 0.00008 -0.00001 2.05372 R5 2.63292 0.00000 -0.00013 0.00005 -0.00008 2.63283 R6 2.06185 0.00003 -0.00008 0.00005 -0.00003 2.06182 R7 4.16904 -0.00002 0.00337 -0.00172 0.00165 4.17068 R8 2.05413 0.00000 -0.00008 0.00001 -0.00007 2.05406 R9 2.05373 0.00004 -0.00009 0.00008 -0.00001 2.05372 R10 2.63292 0.00000 -0.00013 0.00005 -0.00008 2.63283 R11 2.05373 0.00004 -0.00009 0.00008 -0.00001 2.05372 R12 2.05413 0.00000 -0.00008 0.00001 -0.00007 2.05406 R13 2.63292 0.00000 -0.00013 0.00005 -0.00008 2.63283 R14 2.06185 0.00003 -0.00008 0.00005 -0.00003 2.06182 R15 2.05373 0.00004 -0.00009 0.00008 -0.00001 2.05372 R16 2.05413 0.00000 -0.00008 0.00001 -0.00007 2.05406 A1 1.80684 -0.00001 -0.00046 0.00009 -0.00037 1.80647 A2 2.08902 0.00004 0.00032 0.00012 0.00043 2.08945 A3 2.07573 -0.00001 0.00018 -0.00007 0.00011 2.07584 A4 1.78150 -0.00008 -0.00083 -0.00078 -0.00160 1.77990 A5 1.57899 0.00004 -0.00042 0.00067 0.00025 1.57924 A6 1.99682 0.00000 0.00039 -0.00004 0.00036 1.99718 A7 2.13415 -0.00002 0.00019 -0.00029 -0.00010 2.13405 A8 2.04455 0.00001 0.00011 0.00001 0.00012 2.04466 A9 2.04455 0.00001 0.00011 0.00001 0.00012 2.04466 A10 1.80684 -0.00001 -0.00046 0.00009 -0.00037 1.80647 A11 2.08902 0.00004 0.00032 0.00012 0.00043 2.08945 A12 2.07573 -0.00001 0.00018 -0.00007 0.00011 2.07584 A13 1.78150 -0.00008 -0.00083 -0.00078 -0.00160 1.77990 A14 1.57899 0.00004 -0.00042 0.00067 0.00025 1.57924 A15 1.99682 0.00000 0.00039 -0.00004 0.00036 1.99718 A16 1.80684 -0.00001 -0.00046 0.00009 -0.00037 1.80647 A17 1.57899 0.00004 -0.00042 0.00067 0.00025 1.57924 A18 1.78150 -0.00008 -0.00083 -0.00078 -0.00160 1.77990 A19 2.07573 -0.00001 0.00018 -0.00007 0.00011 2.07584 A20 2.08902 0.00004 0.00032 0.00012 0.00043 2.08945 A21 1.99682 0.00000 0.00039 -0.00004 0.00036 1.99718 A22 2.13415 -0.00002 0.00019 -0.00029 -0.00010 2.13405 A23 2.04455 0.00001 0.00011 0.00001 0.00012 2.04466 A24 2.04455 0.00001 0.00011 0.00001 0.00012 2.04466 A25 1.80684 -0.00001 -0.00046 0.00009 -0.00037 1.80647 A26 1.57899 0.00004 -0.00042 0.00067 0.00025 1.57924 A27 1.78150 -0.00008 -0.00083 -0.00078 -0.00160 1.77990 A28 2.07573 -0.00001 0.00018 -0.00007 0.00011 2.07584 A29 2.08902 0.00004 0.00032 0.00012 0.00043 2.08945 A30 1.99682 0.00000 0.00039 -0.00004 0.00036 1.99718 D1 1.11919 0.00004 0.00086 -0.00003 0.00084 1.12003 D2 -1.64663 0.00004 -0.00041 0.00080 0.00039 -1.64625 D3 3.08496 -0.00005 -0.00034 -0.00088 -0.00122 3.08374 D4 0.31913 -0.00005 -0.00162 -0.00005 -0.00167 0.31746 D5 -0.59467 0.00001 0.00158 -0.00086 0.00072 -0.59394 D6 2.92269 0.00001 0.00030 -0.00003 0.00027 2.92296 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09386 0.00000 0.00001 -0.00013 -0.00013 -2.09398 D9 2.18027 0.00000 -0.00021 -0.00017 -0.00038 2.17988 D10 -2.18027 0.00000 0.00021 0.00017 0.00038 -2.17988 D11 2.00906 0.00000 0.00021 0.00004 0.00025 2.00932 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09386 0.00000 -0.00001 0.00013 0.00013 2.09398 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00906 0.00000 -0.00021 -0.00004 -0.00025 -2.00932 D16 -1.11919 -0.00004 -0.00086 0.00003 -0.00084 -1.12003 D17 -3.08496 0.00005 0.00034 0.00088 0.00122 -3.08374 D18 0.59467 -0.00001 -0.00158 0.00086 -0.00072 0.59394 D19 1.64663 -0.00004 0.00041 -0.00080 -0.00039 1.64625 D20 -0.31913 0.00005 0.00162 0.00005 0.00167 -0.31746 D21 -2.92269 -0.00001 -0.00030 0.00003 -0.00027 -2.92296 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09386 0.00000 -0.00001 0.00013 0.00013 2.09398 D24 -2.18027 0.00000 0.00021 0.00017 0.00038 -2.17988 D25 2.18027 0.00000 -0.00021 -0.00017 -0.00038 2.17988 D26 -2.00906 0.00000 -0.00021 -0.00004 -0.00025 -2.00932 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09386 0.00000 0.00001 -0.00013 -0.00013 -2.09398 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00906 0.00000 0.00021 0.00004 0.00025 2.00932 D31 1.11919 0.00004 0.00086 -0.00003 0.00084 1.12003 D32 -1.64663 0.00004 -0.00041 0.00080 0.00039 -1.64625 D33 -0.59467 0.00001 0.00158 -0.00086 0.00072 -0.59394 D34 2.92269 0.00001 0.00030 -0.00003 0.00027 2.92296 D35 3.08496 -0.00005 -0.00034 -0.00088 -0.00122 3.08374 D36 0.31913 -0.00005 -0.00162 -0.00005 -0.00167 0.31746 D37 -1.11919 -0.00004 -0.00086 0.00003 -0.00084 -1.12003 D38 0.59467 -0.00001 -0.00158 0.00086 -0.00072 0.59394 D39 -3.08496 0.00005 0.00034 0.00088 0.00122 -3.08374 D40 1.64663 -0.00004 0.00041 -0.00080 -0.00039 1.64625 D41 -2.92269 -0.00001 -0.00030 0.00003 -0.00027 -2.92296 D42 -0.31913 0.00005 0.00162 0.00005 0.00167 -0.31746 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002236 0.001800 NO RMS Displacement 0.000657 0.001200 YES Predicted change in Energy=-6.913487D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022002 0.028682 -0.003500 2 6 0 -0.014788 0.035177 1.389702 3 6 0 1.167020 0.028682 2.127534 4 6 0 2.082939 -1.913202 1.616492 5 6 0 1.171147 -2.479180 0.728003 6 6 0 0.893917 -1.913202 -0.514542 7 1 0 -0.967635 -0.020439 -0.537211 8 1 0 -0.918433 -0.310721 1.893896 9 1 0 0.423058 -3.154881 1.145403 10 1 0 1.691481 -1.406228 -1.051167 11 1 0 0.135564 -2.359382 -1.152746 12 1 0 0.767943 0.551807 -0.535874 13 1 0 1.124565 -0.020439 3.212553 14 1 0 2.034932 0.551807 1.734897 15 1 0 2.958470 -1.406228 1.219605 16 1 0 2.227764 -2.359382 2.597017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393236 0.000000 3 C 2.440303 1.393236 0.000000 4 C 3.290298 2.871946 2.207030 0.000000 5 C 2.871946 2.857671 2.871946 1.393236 0.000000 6 C 2.207030 2.871946 3.290298 2.440303 1.393236 7 H 1.086960 2.150350 3.414678 4.186524 3.495792 8 H 2.125769 1.091069 2.125769 3.413668 3.229221 9 H 3.413668 3.229221 3.413668 2.125769 1.091069 10 H 2.468318 3.308601 3.526778 2.743477 2.141826 11 H 2.654890 3.495792 4.186524 3.414678 2.150350 12 H 1.086782 2.141826 2.743477 3.526778 3.308601 13 H 3.414678 2.150350 1.086960 2.654890 3.495792 14 H 2.743477 2.141826 1.086782 2.468318 3.308601 15 H 3.526778 3.308601 2.468318 1.086782 2.141826 16 H 4.186524 3.495792 2.654890 1.086960 2.150350 6 7 8 9 10 6 C 0.000000 7 H 2.654890 0.000000 8 H 3.413668 2.448870 0.000000 9 H 2.125769 3.819679 3.232505 0.000000 10 H 1.086782 3.042279 4.084750 3.080845 0.000000 11 H 1.086960 2.658306 3.819679 2.448870 1.827484 12 H 2.468318 1.827484 3.080845 4.084750 2.225388 13 H 4.186524 4.293952 2.448870 3.819679 4.518972 14 H 3.526778 3.808589 3.080845 4.084750 3.422574 15 H 2.743477 4.518972 4.084750 3.080845 2.600320 16 H 3.414678 5.050209 3.819679 2.448870 3.808589 11 12 13 14 15 11 H 0.000000 12 H 3.042279 0.000000 13 H 5.050209 3.808589 0.000000 14 H 4.518972 2.600320 1.827484 0.000000 15 H 3.808589 3.422574 3.042279 2.225388 0.000000 16 H 4.293952 4.518972 2.658306 3.042279 1.827484 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 1.220152 1.103515 0.176958 2 6 0 0.000000 1.428835 -0.411689 3 6 0 -1.220152 1.103515 0.176958 4 6 0 -1.220152 -1.103515 0.176958 5 6 0 0.000000 -1.428835 -0.411689 6 6 0 1.220152 -1.103515 0.176958 7 1 0 2.146976 1.329153 -0.344161 8 1 0 0.000000 1.616252 -1.486541 9 1 0 0.000000 -1.616252 -1.486541 10 1 0 1.300160 -1.112694 1.260752 11 1 0 2.146976 -1.329153 -0.344161 12 1 0 1.300160 1.112694 1.260752 13 1 0 -2.146976 1.329153 -0.344161 14 1 0 -1.300160 1.112694 1.260752 15 1 0 -1.300160 -1.112694 1.260752 16 1 0 -2.146976 -1.329153 -0.344161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424138 3.5657288 2.2797093 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1325747161 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= 20573601. SCF Done: E(RB+HF-LYP) = -234.543092951 A.U. after 7 cycles Convg = 0.4249D-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 -0.000013233 -0.000007464 0.000038507 2 6 0.000036616 -0.000007664 -0.000020430 3 6 -0.000039718 -0.000007464 -0.000008962 4 6 -0.000033211 -0.000021261 -0.000012593 5 6 0.000014480 0.000039267 -0.000008079 6 6 -0.000006725 -0.000021261 0.000034876 7 1 -0.000005511 -0.000015669 -0.000019999 8 1 -0.000022594 -0.000030809 0.000012606 9 1 -0.000034888 -0.000004743 0.000019466 10 1 0.000024163 0.000014566 -0.000023140 11 1 -0.000018899 0.000012716 -0.000012529 12 1 0.000022030 0.000019088 -0.000021950 13 1 0.000014124 -0.000015669 0.000015193 14 1 0.000030249 0.000019088 -0.000007219 15 1 0.000032382 0.000014566 -0.000008410 16 1 0.000000736 0.000012716 0.000022663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039718 RMS 0.000021289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035953 RMS 0.000014397 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= 1.20D+00 RLast= 6.46D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00664 0.00831 0.01521 0.02454 0.02528 Eigenvalues --- 0.03328 0.04344 0.04546 0.05470 0.06256 Eigenvalues --- 0.06484 0.06688 0.06842 0.06885 0.07395 Eigenvalues --- 0.07925 0.08069 0.08311 0.08359 0.08457 Eigenvalues --- 0.08896 0.09554 0.10054 0.15000 0.15017 Eigenvalues --- 0.15958 0.19353 0.22417 0.36432 0.36501 Eigenvalues --- 0.36702 0.36702 0.36702 0.36737 0.36737 Eigenvalues --- 0.36737 0.36769 0.41280 0.43922 0.46534 Eigenvalues --- 0.48333 0.515521000.000001000.000001000.00000 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=-1.05686122D-07. Quartic linear search produced a step of 0.25535. Iteration 1 RMS(Cart)= 0.00034518 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 -0.00002 0.00002 0.00000 2.63283 R2 4.17068 -0.00003 0.00042 -0.00081 -0.00039 4.17029 R3 2.05406 0.00002 -0.00002 0.00004 0.00002 2.05408 R4 2.05372 0.00004 0.00000 0.00008 0.00007 2.05379 R5 2.63283 0.00000 -0.00002 0.00002 0.00000 2.63283 R6 2.06182 0.00003 -0.00001 0.00007 0.00006 2.06189 R7 4.17068 -0.00003 0.00042 -0.00081 -0.00039 4.17029 R8 2.05406 0.00002 -0.00002 0.00004 0.00002 2.05408 R9 2.05372 0.00004 0.00000 0.00008 0.00007 2.05379 R10 2.63283 0.00000 -0.00002 0.00002 0.00000 2.63283 R11 2.05372 0.00004 0.00000 0.00008 0.00007 2.05379 R12 2.05406 0.00002 -0.00002 0.00004 0.00002 2.05408 R13 2.63283 0.00000 -0.00002 0.00002 0.00000 2.63283 R14 2.06182 0.00003 -0.00001 0.00007 0.00006 2.06189 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 1.80647 -0.00001 -0.00009 0.00001 -0.00008 1.80639 A2 2.08945 0.00001 0.00011 0.00000 0.00011 2.08957 A3 2.07584 0.00000 0.00003 0.00000 0.00003 2.07586 A4 1.77990 -0.00002 -0.00041 -0.00004 -0.00045 1.77945 A5 1.57924 0.00002 0.00006 0.00022 0.00029 1.57953 A6 1.99718 -0.00001 0.00009 -0.00010 -0.00001 1.99717 A7 2.13405 0.00001 -0.00003 -0.00004 -0.00007 2.13398 A8 2.04466 -0.00001 0.00003 -0.00005 -0.00002 2.04464 A9 2.04466 -0.00001 0.00003 -0.00005 -0.00002 2.04464 A10 1.80647 -0.00001 -0.00009 0.00001 -0.00008 1.80639 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 1.77990 -0.00002 -0.00041 -0.00004 -0.00045 1.77945 A14 1.57924 0.00002 0.00006 0.00022 0.00029 1.57953 A15 1.99718 -0.00001 0.00009 -0.00010 -0.00001 1.99717 A16 1.80647 -0.00001 -0.00009 0.00001 -0.00008 1.80639 A17 1.57924 0.00002 0.00006 0.00022 0.00029 1.57953 A18 1.77990 -0.00002 -0.00041 -0.00004 -0.00045 1.77945 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 1.99718 -0.00001 0.00009 -0.00010 -0.00001 1.99717 A22 2.13405 0.00001 -0.00003 -0.00004 -0.00007 2.13398 A23 2.04466 -0.00001 0.00003 -0.00005 -0.00002 2.04464 A24 2.04466 -0.00001 0.00003 -0.00005 -0.00002 2.04464 A25 1.80647 -0.00001 -0.00009 0.00001 -0.00008 1.80639 A26 1.57924 0.00002 0.00006 0.00022 0.00029 1.57953 A27 1.77990 -0.00002 -0.00041 -0.00004 -0.00045 1.77945 A28 2.07584 0.00000 0.00003 0.00000 0.00003 2.07586 A29 2.08945 0.00001 0.00011 0.00000 0.00011 2.08957 A30 1.99718 -0.00001 0.00009 -0.00010 -0.00001 1.99717 D1 1.12003 0.00002 0.00021 0.00000 0.00021 1.12024 D2 -1.64625 0.00002 0.00010 0.00044 0.00054 -1.64571 D3 3.08374 -0.00001 -0.00031 -0.00005 -0.00036 3.08338 D4 0.31746 -0.00001 -0.00043 0.00040 -0.00003 0.31743 D5 -0.59394 0.00001 0.00018 -0.00028 -0.00009 -0.59404 D6 2.92296 0.00001 0.00007 0.00017 0.00024 2.92320 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09398 0.00000 -0.00003 -0.00006 -0.00010 -2.09408 D9 2.17988 0.00000 -0.00010 -0.00001 -0.00011 2.17978 D10 -2.17988 0.00000 0.00010 0.00001 0.00011 -2.17978 D11 2.00932 0.00000 0.00006 -0.00005 0.00001 2.00933 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09398 0.00000 0.00003 0.00006 0.00010 2.09408 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00932 0.00000 -0.00006 0.00005 -0.00001 -2.00933 D16 -1.12003 -0.00002 -0.00021 0.00000 -0.00021 -1.12024 D17 -3.08374 0.00001 0.00031 0.00005 0.00036 -3.08338 D18 0.59394 -0.00001 -0.00018 0.00028 0.00009 0.59404 D19 1.64625 -0.00002 -0.00010 -0.00044 -0.00054 1.64571 D20 -0.31746 0.00001 0.00043 -0.00040 0.00003 -0.31743 D21 -2.92296 -0.00001 -0.00007 -0.00017 -0.00024 -2.92320 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09398 0.00000 0.00003 0.00006 0.00010 2.09408 D24 -2.17988 0.00000 0.00010 0.00001 0.00011 -2.17978 D25 2.17988 0.00000 -0.00010 -0.00001 -0.00011 2.17978 D26 -2.00932 0.00000 -0.00006 0.00005 -0.00001 -2.00933 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09398 0.00000 -0.00003 -0.00006 -0.00010 -2.09408 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00932 0.00000 0.00006 -0.00005 0.00001 2.00933 D31 1.12003 0.00002 0.00021 0.00000 0.00021 1.12024 D32 -1.64625 0.00002 0.00010 0.00044 0.00054 -1.64571 D33 -0.59394 0.00001 0.00018 -0.00028 -0.00009 -0.59404 D34 2.92296 0.00001 0.00007 0.00017 0.00024 2.92320 D35 3.08374 -0.00001 -0.00031 -0.00005 -0.00036 3.08338 D36 0.31746 -0.00001 -0.00043 0.00040 -0.00003 0.31743 D37 -1.12003 -0.00002 -0.00021 0.00000 -0.00021 -1.12024 D38 0.59394 -0.00001 -0.00018 0.00028 0.00009 0.59404 D39 -3.08374 0.00001 0.00031 0.00005 0.00036 -3.08338 D40 1.64625 -0.00002 -0.00010 -0.00044 -0.00054 1.64571 D41 -2.92296 -0.00001 -0.00007 -0.00017 -0.00024 -2.92320 D42 -0.31746 0.00001 0.00043 -0.00040 0.00003 -0.31743 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001417 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-8.874804D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.207 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.207 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5032 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7169 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9367 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9809 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.4839 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4301 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.272 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1507 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1507 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.5032 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7169 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9367 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9809 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.4839 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4301 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5032 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.4839 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9809 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9367 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7169 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4301 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.272 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1507 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1507 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.5032 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.4839 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9809 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9367 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7169 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4301 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.173 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.3231 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6853 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.1892 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0305 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4734 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9764 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8982 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8982 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1254 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9764 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1254 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.173 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6853 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0305 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.3231 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.1892 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.4734 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9764 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8982 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8982 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1254 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9764 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1254 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.173 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.3231 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0305 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.4734 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6853 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.1892 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.173 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0305 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6853 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.3231 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.4734 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.1892 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022002 0.028682 -0.003500 2 6 0 -0.014788 0.035177 1.389702 3 6 0 1.167020 0.028682 2.127534 4 6 0 2.082939 -1.913202 1.616492 5 6 0 1.171147 -2.479180 0.728003 6 6 0 0.893917 -1.913202 -0.514542 7 1 0 -0.967635 -0.020439 -0.537211 8 1 0 -0.918433 -0.310721 1.893896 9 1 0 0.423058 -3.154881 1.145403 10 1 0 1.691481 -1.406228 -1.051167 11 1 0 0.135564 -2.359382 -1.152746 12 1 0 0.767943 0.551807 -0.535874 13 1 0 1.124565 -0.020439 3.212553 14 1 0 2.034932 0.551807 1.734897 15 1 0 2.958470 -1.406228 1.219605 16 1 0 2.227764 -2.359382 2.597017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393236 0.000000 3 C 2.440303 1.393236 0.000000 4 C 3.290298 2.871946 2.207030 0.000000 5 C 2.871946 2.857671 2.871946 1.393236 0.000000 6 C 2.207030 2.871946 3.290298 2.440303 1.393236 7 H 1.086960 2.150350 3.414678 4.186524 3.495792 8 H 2.125769 1.091069 2.125769 3.413668 3.229221 9 H 3.413668 3.229221 3.413668 2.125769 1.091069 10 H 2.468318 3.308601 3.526778 2.743477 2.141826 11 H 2.654890 3.495792 4.186524 3.414678 2.150350 12 H 1.086782 2.141826 2.743477 3.526778 3.308601 13 H 3.414678 2.150350 1.086960 2.654890 3.495792 14 H 2.743477 2.141826 1.086782 2.468318 3.308601 15 H 3.526778 3.308601 2.468318 1.086782 2.141826 16 H 4.186524 3.495792 2.654890 1.086960 2.150350 6 7 8 9 10 6 C 0.000000 7 H 2.654890 0.000000 8 H 3.413668 2.448870 0.000000 9 H 2.125769 3.819679 3.232505 0.000000 10 H 1.086782 3.042279 4.084750 3.080845 0.000000 11 H 1.086960 2.658306 3.819679 2.448870 1.827484 12 H 2.468318 1.827484 3.080845 4.084750 2.225388 13 H 4.186524 4.293952 2.448870 3.819679 4.518972 14 H 3.526778 3.808589 3.080845 4.084750 3.422574 15 H 2.743477 4.518972 4.084750 3.080845 2.600320 16 H 3.414678 5.050209 3.819679 2.448870 3.808589 11 12 13 14 15 11 H 0.000000 12 H 3.042279 0.000000 13 H 5.050209 3.808589 0.000000 14 H 4.518972 2.600320 1.827484 0.000000 15 H 3.808589 3.422574 3.042279 2.225388 0.000000 16 H 4.293952 4.518972 2.658306 3.042279 1.827484 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 1.220152 1.103515 0.176958 2 6 0 0.000000 1.428835 -0.411689 3 6 0 -1.220152 1.103515 0.176958 4 6 0 -1.220152 -1.103515 0.176958 5 6 0 0.000000 -1.428835 -0.411689 6 6 0 1.220152 -1.103515 0.176958 7 1 0 2.146976 1.329153 -0.344161 8 1 0 0.000000 1.616252 -1.486541 9 1 0 0.000000 -1.616252 -1.486541 10 1 0 1.300160 -1.112694 1.260752 11 1 0 2.146976 -1.329153 -0.344161 12 1 0 1.300160 1.112694 1.260752 13 1 0 -2.146976 1.329153 -0.344161 14 1 0 -1.300160 1.112694 1.260752 15 1 0 -1.300160 -1.112694 1.260752 16 1 0 -2.146976 -1.329153 -0.344161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424138 3.5657288 2.2797093 ********************************************************************** 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 1.21508 1.21827 1.27810 1.42537 Alpha virt. eigenvalues -- 1.52991 1.53084 1.53212 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 2.13680 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 5.092528 0.566528 -0.042812 -0.021169 -0.023273 0.107713 2 C 0.566528 4.723700 0.566528 -0.023273 -0.041489 -0.023273 3 C -0.042812 0.566528 5.092528 0.107713 -0.023273 -0.021169 4 C -0.021169 -0.023273 0.107713 5.092528 0.566528 -0.042812 5 C -0.023273 -0.041489 -0.023273 0.566528 4.723700 0.566528 6 C 0.107713 -0.023273 -0.021169 -0.042812 0.566528 5.092528 7 H 0.364836 -0.025873 0.005212 0.000206 0.000375 -0.007162 8 H -0.054237 0.377106 -0.054237 0.000339 -0.001126 0.000339 9 H 0.000339 -0.001126 0.000339 -0.054237 0.377106 -0.054237 10 H -0.013116 -0.001343 0.001183 -0.008941 -0.035407 0.370475 11 H -0.007162 0.000375 0.000206 0.005212 -0.025873 0.364836 12 H 0.370475 -0.035407 -0.008941 0.001183 -0.001343 -0.013116 13 H 0.005212 -0.025873 0.364836 -0.007162 0.000375 0.000206 14 H -0.008941 -0.035407 0.370475 -0.013116 -0.001343 0.001183 15 H 0.001183 -0.001343 -0.013116 0.370475 -0.035407 -0.008941 16 H 0.000206 0.000375 -0.007162 0.364836 -0.025873 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013116 -0.007162 0.370475 2 C -0.025873 0.377106 -0.001126 -0.001343 0.000375 -0.035407 3 C 0.005212 -0.054237 0.000339 0.001183 0.000206 -0.008941 4 C 0.000206 0.000339 -0.054237 -0.008941 0.005212 0.001183 5 C 0.000375 -0.001126 0.377106 -0.035407 -0.025873 -0.001343 6 C -0.007162 0.000339 -0.054237 0.370475 0.364836 -0.013116 7 H 0.567528 -0.007040 0.000054 0.000861 -0.001468 -0.041540 8 H -0.007040 0.617621 -0.000315 -0.000052 0.000054 0.005752 9 H 0.000054 -0.000315 0.617621 0.005752 -0.007040 -0.000052 10 H 0.000861 -0.000052 0.005752 0.575638 -0.041540 -0.003862 11 H -0.001468 0.000054 -0.007040 -0.041540 0.567528 0.000861 12 H -0.041540 0.005752 -0.000052 -0.003862 0.000861 0.575638 13 H -0.000208 -0.007040 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000052 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000052 0.005752 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007040 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008941 0.001183 0.000206 2 C -0.025873 -0.035407 -0.001343 0.000375 3 C 0.364836 0.370475 -0.013116 -0.007162 4 C -0.007162 -0.013116 0.370475 0.364836 5 C 0.000375 -0.001343 -0.035407 -0.025873 6 C 0.000206 0.001183 -0.008941 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007040 0.005752 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005752 -0.007040 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567528 -0.041540 0.000861 -0.001468 14 H -0.041540 0.575638 -0.003862 0.000861 15 H 0.000861 -0.003862 0.575638 -0.041540 16 H -0.001468 0.000861 -0.041540 0.567528 Mulliken atomic charges: 1 1 C -0.338309 2 C -0.020204 3 C -0.338309 4 C -0.338309 5 C -0.020204 6 C -0.338309 7 H 0.144283 8 H 0.117081 9 H 0.117081 10 H 0.145588 11 H 0.144283 12 H 0.145588 13 H 0.144283 14 H 0.145588 15 H 0.145588 16 H 0.144283 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048438 2 C 0.096877 3 C -0.048438 4 C -0.048438 5 C 0.096877 6 C -0.048438 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 605.6466 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= -42.4766 ZZ= -35.6122 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3161 YY= -4.5903 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= -1.5447 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5431 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1312 YYYY= -436.2810 ZZZZ= -94.8109 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4859 XXZZ= -70.2630 YYZZ= -79.0335 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251325747161D+02 E-N=-9.924128579284D+02 KE= 2.321697143384D+02 Symmetry A1 KE= 7.471376433985D+01 Symmetry A2 KE= 3.981796324455D+01 Symmetry B1 KE= 4.133588970082D+01 Symmetry B2 KE= 7.630209705316D+01 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,2,B7,1,A6,6,D5,0 H,5,B8,4,A7,3,D6,0 H,6,B9,5,A8,4,D7,0 H,6,B10,5,A9,4,D8,0 H,1,B11,2,A10,3,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,4,B14,3,A13,2,D12,0 H,4,B15,3,A14,2,D13,0 Variables: B1=1.39323625 B2=1.39323625 B3=2.20703024 B4=1.39323625 B5=1.39323625 B6=1.08695953 B7=1.09106928 B8=1.09106928 B9=1.08678239 B10=1.08695953 B11=1.08678239 B12=1.08695953 B13=1.08678239 B14=1.08678239 B15=1.08695953 A1=122.27196939 A2=103.50319952 A3=103.50319952 A4=122.27196939 A5=119.71694536 A6=117.15066517 A7=117.15066517 A8=118.93668041 A9=119.71694536 A10=118.93668041 A11=119.71694536 A12=118.93668041 A13=90.48391132 A14=101.98092936 D1=-64.17299584 D2=0. D3=64.17299584 D4=176.68533715 D5=-94.32310736 D6=-94.32310736 D7=34.03046857 D8=-176.68533715 D9=-34.03046857 D10=-176.68533715 D11=34.03046857 D12=119.97644154 D13=-124.89820281 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|22-Mar-2011|0||# opt=no eigen freq rb3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1 |C,-0.0220019008,0.0286815374,-0.003500452|C,-0.0147878688,0.035177413 7,1.3897019789|C,1.1670197941,0.0286815373,2.1275337374|C,2.082938866, -1.9132018174,1.6164918907|C,1.1711474137,-2.4791800831,0.7280031724|C ,0.8939171712,-1.9132018174,-0.5145422987|H,-0.9676347894,-0.020438655 7,-0.5372107375|H,-0.918433281,-0.310721228,1.8938956727|H,0.423058498 9,-3.1548814139,1.1454033032|H,1.6914807301,-1.4062281616,-1.051166982 5|H,0.1355638831,-2.3593823515,-1.1527462188|H,0.767943335,0.551807160 5,-0.5358744525|H,1.1245652949,-0.0204386558,3.2125525595|H,2.03493233 64,0.5518071605,1.7348973016|H,2.9584697316,-1.4062281617,1.2196047717 |H,2.2277639674,-2.3593823516,2.5970170782||Version=IA32W-G03RevE.01|S tate=1-A1|HF=-234.543093|RMSD=4.249e-009|RMSF=2.129e-005|Thermal=0.|Di pole=0.0185415,0.0114679,-0.0103453|PG=C02V [SGV(C2H2),X(C4H8)]||@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 3 minutes 30.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 11:43:29 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,11=1,29=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=4,11=1,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: D:/comp labs/Module 3/chairboat/boat-higher.chk Charge = 0 Multiplicity = 1 C,0,-0.0220019008,0.0286815374,-0.003500452 C,0,-0.0147878688,0.0351774137,1.3897019789 C,0,1.1670197941,0.0286815373,2.1275337374 C,0,2.082938866,-1.9132018174,1.6164918907 C,0,1.1711474137,-2.4791800831,0.7280031724 C,0,0.8939171712,-1.9132018174,-0.5145422987 H,0,-0.9676347894,-0.0204386557,-0.5372107375 H,0,-0.918433281,-0.310721228,1.8938956727 H,0,0.4230584989,-3.1548814139,1.1454033032 H,0,1.6914807301,-1.4062281616,-1.0511669825 H,0,0.1355638831,-2.3593823515,-1.1527462188 H,0,0.767943335,0.5518071605,-0.5358744525 H,0,1.1245652949,-0.0204386558,3.2125525595 H,0,2.0349323364,0.5518071605,1.7348973016 H,0,2.9584697316,-1.4062281617,1.2196047717 H,0,2.2277639674,-2.3593823516,2.5970170782 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.207 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.207 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.5032 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7169 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9367 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9809 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.4839 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4301 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.272 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1507 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1507 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.5032 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7169 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9367 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9809 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.4839 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4301 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.5032 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.4839 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9809 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9367 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7169 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4301 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.272 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1507 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1507 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.5032 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.4839 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9809 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9367 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7169 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4301 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.173 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.3231 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6853 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.1892 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0305 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.4734 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9764 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8982 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8982 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1254 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9764 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1254 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.173 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6853 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0305 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.3231 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.1892 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.4734 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9764 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8982 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8982 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1254 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9764 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1254 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.173 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.3231 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0305 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.4734 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6853 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.1892 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.173 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0305 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6853 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.3231 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.4734 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.1892 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 -0.022002 0.028682 -0.003500 2 6 0 -0.014788 0.035177 1.389702 3 6 0 1.167020 0.028682 2.127534 4 6 0 2.082939 -1.913202 1.616492 5 6 0 1.171147 -2.479180 0.728003 6 6 0 0.893917 -1.913202 -0.514542 7 1 0 -0.967635 -0.020439 -0.537211 8 1 0 -0.918433 -0.310721 1.893896 9 1 0 0.423058 -3.154881 1.145403 10 1 0 1.691481 -1.406228 -1.051167 11 1 0 0.135564 -2.359382 -1.152746 12 1 0 0.767943 0.551807 -0.535874 13 1 0 1.124565 -0.020439 3.212553 14 1 0 2.034932 0.551807 1.734897 15 1 0 2.958470 -1.406228 1.219605 16 1 0 2.227764 -2.359382 2.597017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393236 0.000000 3 C 2.440303 1.393236 0.000000 4 C 3.290298 2.871946 2.207030 0.000000 5 C 2.871946 2.857671 2.871946 1.393236 0.000000 6 C 2.207030 2.871946 3.290298 2.440303 1.393236 7 H 1.086960 2.150350 3.414678 4.186524 3.495792 8 H 2.125769 1.091069 2.125769 3.413668 3.229221 9 H 3.413668 3.229221 3.413668 2.125769 1.091069 10 H 2.468318 3.308601 3.526778 2.743477 2.141826 11 H 2.654890 3.495792 4.186524 3.414678 2.150350 12 H 1.086782 2.141826 2.743477 3.526778 3.308601 13 H 3.414678 2.150350 1.086960 2.654890 3.495792 14 H 2.743477 2.141826 1.086782 2.468318 3.308601 15 H 3.526778 3.308601 2.468318 1.086782 2.141826 16 H 4.186524 3.495792 2.654890 1.086960 2.150350 6 7 8 9 10 6 C 0.000000 7 H 2.654890 0.000000 8 H 3.413668 2.448870 0.000000 9 H 2.125769 3.819679 3.232505 0.000000 10 H 1.086782 3.042279 4.084750 3.080845 0.000000 11 H 1.086960 2.658306 3.819679 2.448870 1.827484 12 H 2.468318 1.827484 3.080845 4.084750 2.225388 13 H 4.186524 4.293952 2.448870 3.819679 4.518972 14 H 3.526778 3.808589 3.080845 4.084750 3.422574 15 H 2.743477 4.518972 4.084750 3.080845 2.600320 16 H 3.414678 5.050209 3.819679 2.448870 3.808589 11 12 13 14 15 11 H 0.000000 12 H 3.042279 0.000000 13 H 5.050209 3.808589 0.000000 14 H 4.518972 2.600320 1.827484 0.000000 15 H 3.808589 3.422574 3.042279 2.225388 0.000000 16 H 4.293952 4.518972 2.658306 3.042279 1.827484 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 1.220152 1.103515 0.176958 2 6 0 0.000000 1.428835 -0.411689 3 6 0 -1.220152 1.103515 0.176958 4 6 0 -1.220152 -1.103515 0.176958 5 6 0 0.000000 -1.428835 -0.411689 6 6 0 1.220152 -1.103515 0.176958 7 1 0 2.146976 1.329153 -0.344161 8 1 0 0.000000 1.616252 -1.486541 9 1 0 0.000000 -1.616252 -1.486541 10 1 0 1.300160 -1.112694 1.260752 11 1 0 2.146976 -1.329153 -0.344161 12 1 0 1.300160 1.112694 1.260752 13 1 0 -2.146976 1.329153 -0.344161 14 1 0 -1.300160 1.112694 1.260752 15 1 0 -1.300160 -1.112694 1.260752 16 1 0 -2.146976 -1.329153 -0.344161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424138 3.5657288 2.2797093 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 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1325747161 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: D:/comp labs/Module 3/chairboat/boat-higher.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= 20573601. SCF Done: E(RB+HF-LYP) = -234.543092951 A.U. after 1 cycles Convg = 0.1037D-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= 19459641. 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. 10 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= 1.36D-15 Conv= 1.00D-12. Inverted reduced A of dimension 122 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 1.21508 1.21827 1.27810 1.42537 Alpha virt. eigenvalues -- 1.52991 1.53084 1.53212 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 2.13680 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 5.092528 0.566528 -0.042812 -0.021169 -0.023273 0.107713 2 C 0.566528 4.723700 0.566528 -0.023273 -0.041489 -0.023273 3 C -0.042812 0.566528 5.092528 0.107713 -0.023273 -0.021169 4 C -0.021169 -0.023273 0.107713 5.092528 0.566528 -0.042812 5 C -0.023273 -0.041489 -0.023273 0.566528 4.723700 0.566528 6 C 0.107713 -0.023273 -0.021169 -0.042812 0.566528 5.092528 7 H 0.364836 -0.025873 0.005212 0.000206 0.000375 -0.007162 8 H -0.054237 0.377106 -0.054237 0.000339 -0.001126 0.000339 9 H 0.000339 -0.001126 0.000339 -0.054237 0.377106 -0.054237 10 H -0.013116 -0.001343 0.001183 -0.008941 -0.035407 0.370475 11 H -0.007162 0.000375 0.000206 0.005212 -0.025873 0.364836 12 H 0.370475 -0.035407 -0.008941 0.001183 -0.001343 -0.013116 13 H 0.005212 -0.025873 0.364836 -0.007162 0.000375 0.000206 14 H -0.008941 -0.035407 0.370475 -0.013116 -0.001343 0.001183 15 H 0.001183 -0.001343 -0.013116 0.370475 -0.035407 -0.008941 16 H 0.000206 0.000375 -0.007162 0.364836 -0.025873 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013116 -0.007162 0.370475 2 C -0.025873 0.377106 -0.001126 -0.001343 0.000375 -0.035407 3 C 0.005212 -0.054237 0.000339 0.001183 0.000206 -0.008941 4 C 0.000206 0.000339 -0.054237 -0.008941 0.005212 0.001183 5 C 0.000375 -0.001126 0.377106 -0.035407 -0.025873 -0.001343 6 C -0.007162 0.000339 -0.054237 0.370475 0.364836 -0.013116 7 H 0.567528 -0.007040 0.000054 0.000861 -0.001468 -0.041540 8 H -0.007040 0.617621 -0.000315 -0.000052 0.000054 0.005752 9 H 0.000054 -0.000315 0.617621 0.005752 -0.007040 -0.000052 10 H 0.000861 -0.000052 0.005752 0.575638 -0.041540 -0.003862 11 H -0.001468 0.000054 -0.007040 -0.041540 0.567528 0.000861 12 H -0.041540 0.005752 -0.000052 -0.003862 0.000861 0.575638 13 H -0.000208 -0.007040 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000052 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000052 0.005752 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007040 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008941 0.001183 0.000206 2 C -0.025873 -0.035407 -0.001343 0.000375 3 C 0.364836 0.370475 -0.013116 -0.007162 4 C -0.007162 -0.013116 0.370475 0.364836 5 C 0.000375 -0.001343 -0.035407 -0.025873 6 C 0.000206 0.001183 -0.008941 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007040 0.005752 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005752 -0.007040 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567528 -0.041540 0.000861 -0.001468 14 H -0.041540 0.575638 -0.003862 0.000861 15 H 0.000861 -0.003862 0.575638 -0.041540 16 H -0.001468 0.000861 -0.041540 0.567528 Mulliken atomic charges: 1 1 C -0.338309 2 C -0.020204 3 C -0.338309 4 C -0.338309 5 C -0.020204 6 C -0.338309 7 H 0.144283 8 H 0.117081 9 H 0.117081 10 H 0.145588 11 H 0.144283 12 H 0.145588 13 H 0.144283 14 H 0.145588 15 H 0.145588 16 H 0.144283 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048439 2 C 0.096877 3 C -0.048439 4 C -0.048439 5 C 0.096877 6 C -0.048439 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.081389 2 C -0.121951 3 C 0.081389 4 C 0.081389 5 C -0.121951 6 C 0.081389 7 H -0.008570 8 H 0.004156 9 H 0.004156 10 H -0.013920 11 H -0.008570 12 H -0.013920 13 H -0.008570 14 H -0.013920 15 H -0.013920 16 H -0.008570 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058898 2 C -0.117796 3 C 0.058898 4 C 0.058898 5 C -0.117796 6 C 0.058898 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.6466 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= -42.4766 ZZ= -35.6122 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3161 YY= -4.5903 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= -1.5447 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5431 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1312 YYYY= -436.2810 ZZZZ= -94.8109 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4859 XXZZ= -70.2630 YYZZ= -79.0335 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251325747161D+02 E-N=-9.924128581663D+02 KE= 2.321697143831D+02 Symmetry A1 KE= 7.471376433812D+01 Symmetry A2 KE= 3.981796325802D+01 Symmetry B1 KE= 4.133588971468D+01 Symmetry B2 KE= 7.630209707224D+01 Exact polarizability: 80.966 0.000 72.828 0.000 0.000 55.233 Approx polarizability: 140.166 0.000 124.933 0.000 0.000 81.644 Full mass-weighted force constant matrix: Low frequencies --- -530.3375 -10.9963 0.0004 0.0011 0.0011 15.2617 Low frequencies --- 17.7665 135.3219 261.4520 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.2105742 4.5705611 0.5195263 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 -- -530.3375 135.2672 261.4520 Red. masses -- 9.1443 2.2433 6.7602 Frc consts -- 1.5153 0.0242 0.2723 IR Inten -- 0.3360 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 6 0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.14 -0.03 3 6 -0.03 -0.43 0.01 -0.04 0.01 -0.16 -0.01 0.35 0.01 4 6 -0.03 0.43 0.01 0.04 0.01 0.16 -0.01 -0.35 0.01 5 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 -0.14 -0.03 6 6 -0.03 -0.43 -0.01 0.04 -0.01 -0.16 0.01 -0.35 0.01 7 1 0.01 0.20 -0.02 0.04 0.04 0.33 0.02 0.28 0.01 8 1 0.02 0.00 0.00 0.19 0.00 0.00 0.00 0.20 -0.01 9 1 0.02 0.00 0.00 -0.19 0.00 0.00 0.00 -0.20 -0.01 10 1 -0.03 0.15 -0.02 0.22 -0.11 -0.17 -0.02 -0.13 0.01 11 1 0.01 -0.20 -0.02 -0.04 0.04 -0.33 0.02 -0.28 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 1 -0.03 0.15 0.02 -0.22 0.11 -0.17 0.02 0.13 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 -- 339.2032 384.8645 401.3993 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 6 0.13 0.00 0.00 0.00 -0.15 -0.01 0.00 -0.03 0.12 3 6 0.16 -0.21 -0.05 0.00 0.07 0.09 -0.09 0.01 -0.03 4 6 -0.16 -0.21 0.05 0.00 0.07 -0.09 0.09 0.01 0.03 5 6 -0.13 0.00 0.00 0.00 -0.15 0.01 0.00 -0.03 -0.12 6 6 -0.16 0.21 -0.05 0.00 0.07 -0.09 -0.09 0.01 0.03 7 1 0.15 0.24 0.04 0.00 0.02 0.08 -0.04 -0.02 -0.28 8 1 0.17 0.00 0.00 0.00 -0.53 -0.08 0.00 -0.11 0.10 9 1 -0.17 0.00 0.00 0.00 -0.53 0.08 0.00 -0.11 -0.10 10 1 -0.16 0.21 -0.05 0.05 0.25 -0.09 -0.37 0.08 0.05 11 1 -0.15 0.24 -0.04 0.00 0.02 -0.08 0.04 -0.02 0.28 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 1 0.16 -0.21 -0.05 0.05 0.25 0.09 -0.37 0.08 -0.05 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 -- 403.8322 436.9878 747.0551 Red. masses -- 2.0925 1.8397 1.4069 Frc consts -- 0.2011 0.2070 0.4626 IR Inten -- 0.1530 0.0665 0.0148 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 6 0.00 0.16 0.12 0.00 -0.11 0.08 0.00 0.13 0.00 3 6 -0.04 -0.04 -0.05 -0.09 0.03 -0.02 0.03 0.00 0.01 4 6 -0.04 0.04 -0.05 -0.09 -0.03 -0.02 0.03 0.00 0.01 5 6 0.00 -0.16 0.12 0.00 0.11 0.08 0.00 -0.13 0.00 6 6 0.04 0.04 -0.05 0.09 -0.03 -0.02 -0.03 0.00 0.01 7 1 -0.02 0.07 -0.12 -0.03 -0.01 -0.25 -0.02 -0.38 -0.13 8 1 0.00 0.49 0.17 0.00 -0.30 0.05 0.00 -0.23 -0.06 9 1 0.00 -0.49 0.17 0.00 0.30 0.05 0.00 0.23 -0.06 10 1 0.19 0.17 -0.06 0.32 -0.11 -0.04 0.08 -0.22 0.01 11 1 -0.02 -0.07 -0.12 -0.03 0.01 -0.25 -0.02 0.38 -0.13 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 1 -0.19 -0.17 -0.06 -0.32 0.11 -0.04 -0.08 0.22 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 -- 769.0990 782.8811 831.4521 Red. masses -- 1.4514 1.1067 1.0964 Frc consts -- 0.5058 0.3996 0.4466 IR Inten -- 39.6007 1.7097 23.3872 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 6 0.00 0.13 0.01 0.01 0.00 0.00 0.05 0.00 0.00 3 6 0.03 -0.03 0.02 0.01 0.02 0.04 -0.03 0.00 0.02 4 6 -0.03 -0.03 -0.02 0.01 -0.02 0.04 -0.03 0.00 0.02 5 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.05 0.00 0.00 6 6 0.03 -0.03 -0.02 0.01 0.02 -0.04 -0.03 0.00 -0.02 7 1 0.01 -0.39 -0.06 0.07 0.28 0.19 0.06 -0.38 -0.02 8 1 0.00 -0.35 -0.08 -0.05 0.00 0.00 0.07 0.00 0.00 9 1 0.00 -0.35 0.08 -0.05 0.00 0.00 0.07 0.00 0.00 10 1 -0.03 0.14 -0.02 -0.19 0.30 -0.03 -0.05 0.30 -0.02 11 1 -0.01 -0.39 0.06 0.07 -0.28 0.19 0.06 0.38 -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 1 -0.03 0.14 0.02 -0.19 0.30 0.03 -0.05 0.30 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 -- 864.6283 960.5128 981.7008 Red. masses -- 1.1888 1.0637 1.2359 Frc consts -- 0.5236 0.5782 0.7018 IR Inten -- 0.0000 0.0000 2.4303 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 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 0.01 3 6 -0.02 0.00 -0.06 -0.01 0.01 -0.03 -0.02 -0.04 -0.01 4 6 0.02 0.00 0.06 0.01 0.01 0.03 -0.02 0.04 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.01 6 6 0.02 0.00 -0.06 0.01 -0.01 -0.03 0.02 0.04 -0.01 7 1 -0.08 -0.30 -0.17 -0.17 0.20 -0.16 -0.02 0.35 0.07 8 1 0.11 0.00 0.00 0.22 0.00 0.00 0.00 -0.28 -0.06 9 1 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.28 -0.06 10 1 -0.16 0.29 -0.05 -0.28 -0.22 -0.01 -0.02 -0.28 0.00 11 1 0.08 -0.30 0.17 0.17 0.20 0.16 -0.02 -0.35 0.07 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 1 0.16 -0.29 -0.05 0.28 0.22 -0.01 0.02 0.28 0.00 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 -- 989.2656 1012.8403 1019.8878 Red. masses -- 1.0831 1.3883 1.2414 Frc consts -- 0.6245 0.8391 0.7608 IR Inten -- 0.0924 0.2593 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 6 0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 0.00 0.00 3 6 -0.02 0.01 -0.03 -0.04 0.07 0.01 0.01 0.07 0.00 4 6 -0.02 -0.01 -0.03 0.04 0.07 -0.01 -0.01 0.07 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 0.00 0.00 6 6 -0.02 0.01 0.03 -0.04 0.07 -0.01 -0.01 -0.07 0.00 7 1 -0.17 0.16 -0.16 0.15 -0.37 0.03 -0.07 0.33 0.03 8 1 0.27 0.00 0.00 0.00 0.20 0.01 0.01 0.00 0.00 9 1 0.27 0.00 0.00 0.00 0.20 -0.01 -0.01 0.00 0.00 10 1 0.27 0.24 0.01 -0.01 -0.25 -0.01 0.01 0.36 -0.01 11 1 -0.17 -0.16 -0.16 -0.15 -0.37 -0.03 0.07 0.33 -0.03 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 1 0.27 0.24 -0.01 -0.01 -0.25 0.01 -0.01 -0.36 -0.01 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 1040.5853 1079.8703 Red. masses -- 1.4347 1.4128 1.3476 Frc consts -- 0.9095 0.9014 0.9259 IR Inten -- 0.1697 42.6604 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 6 0.00 -0.05 0.00 0.00 -0.06 -0.01 0.00 -0.03 -0.05 3 6 0.09 -0.01 0.02 0.08 0.01 0.03 -0.08 -0.01 0.01 4 6 0.09 0.01 0.02 -0.08 0.01 -0.03 -0.08 0.01 0.01 5 6 0.00 0.05 0.00 0.00 -0.06 0.01 0.00 0.03 -0.05 6 6 -0.09 0.01 0.02 0.08 0.01 -0.03 0.08 0.01 0.01 7 1 -0.25 0.11 -0.21 -0.18 -0.13 -0.20 0.16 -0.13 0.10 8 1 0.00 0.34 0.07 0.00 0.45 0.09 0.00 0.42 0.03 9 1 0.00 -0.34 0.07 0.00 0.45 -0.09 0.00 -0.42 0.03 10 1 0.08 -0.24 0.00 -0.07 0.20 -0.01 -0.03 -0.31 0.03 11 1 -0.25 -0.11 -0.21 0.18 -0.13 0.20 0.16 0.13 0.10 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 1 -0.08 0.24 0.00 -0.07 0.20 0.01 0.03 0.31 0.03 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 -- 1081.1513 1284.7750 1286.6695 Red. masses -- 1.3323 1.3790 2.1733 Frc consts -- 0.9175 1.3412 2.1198 IR Inten -- 7.1790 0.8665 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 6 0.00 0.00 0.01 0.09 0.00 0.00 0.00 -0.05 0.17 3 6 0.08 0.04 0.00 -0.04 0.01 0.05 0.04 0.03 -0.09 4 6 -0.08 0.04 0.00 -0.04 -0.01 0.05 -0.04 0.03 0.09 5 6 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 -0.05 -0.17 6 6 0.08 0.04 0.00 -0.04 0.01 -0.05 0.04 0.03 0.09 7 1 -0.18 0.06 -0.16 -0.07 0.06 -0.06 0.02 -0.12 -0.02 8 1 0.00 -0.28 -0.04 0.56 0.00 0.00 0.00 -0.06 0.18 9 1 0.00 -0.28 0.04 0.56 0.00 0.00 0.00 -0.06 -0.18 10 1 -0.09 -0.37 0.02 -0.21 -0.18 -0.04 0.43 0.04 0.07 11 1 0.18 0.06 0.16 -0.07 -0.06 -0.06 -0.02 -0.12 0.02 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 1 -0.09 -0.37 -0.02 -0.21 -0.18 0.04 0.43 0.04 -0.07 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 -- 1293.9435 1305.1801 1447.6516 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 6 0.00 -0.04 0.17 0.05 0.00 0.00 0.11 0.00 0.00 3 6 0.02 0.02 -0.09 -0.04 -0.02 0.05 -0.01 0.01 -0.03 4 6 0.02 -0.02 -0.09 0.04 -0.02 -0.05 -0.01 -0.01 -0.03 5 6 0.00 0.04 0.17 -0.05 0.00 0.00 0.11 0.00 0.00 6 6 -0.02 -0.02 -0.09 0.04 0.02 0.05 -0.01 0.01 0.03 7 1 0.04 -0.09 0.01 -0.03 -0.01 -0.05 -0.20 0.06 -0.27 8 1 0.00 -0.03 0.17 0.63 0.00 0.00 -0.41 0.00 0.00 9 1 0.00 0.03 0.17 -0.63 0.00 0.00 -0.41 0.00 0.00 10 1 -0.41 -0.16 -0.06 0.19 0.04 0.05 -0.20 0.02 0.03 11 1 0.04 0.09 0.01 0.03 -0.01 0.05 -0.20 -0.06 -0.27 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 1 0.41 0.16 -0.06 -0.19 -0.04 0.05 -0.20 0.02 -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 -- 1460.0613 1542.4085 1556.6333 Red. masses -- 1.1879 1.3408 1.2924 Frc consts -- 1.4921 1.8793 1.8451 IR Inten -- 0.0000 0.3421 5.4849 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 6 -0.08 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.03 3 6 -0.01 0.01 0.02 -0.07 -0.01 0.04 0.06 0.01 -0.04 4 6 0.01 0.01 -0.02 0.07 -0.01 -0.04 0.06 -0.01 -0.04 5 6 0.08 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.03 6 6 0.01 -0.01 0.02 -0.07 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 0.20 -0.03 0.31 -0.16 0.03 -0.34 0.16 -0.02 0.33 8 1 0.24 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 9 1 -0.24 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 10 1 -0.28 0.05 0.03 0.31 -0.05 -0.07 0.31 -0.07 -0.06 11 1 -0.20 -0.03 -0.31 0.16 0.03 0.34 0.16 0.02 0.33 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 1 0.28 -0.05 0.03 0.31 -0.05 0.07 -0.31 0.07 -0.06 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 -- 1575.1180 1639.2051 3135.6038 Red. masses -- 1.8797 3.4723 1.0843 Frc consts -- 2.7477 5.4971 6.2809 IR Inten -- 0.2048 0.0000 8.5141 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 6 0.14 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 0.06 3 6 -0.09 0.01 0.03 0.14 0.02 -0.04 -0.01 0.00 0.00 4 6 -0.09 -0.01 0.03 -0.14 0.02 0.04 0.01 0.00 0.00 5 6 0.14 0.00 0.00 0.26 0.00 0.00 0.00 -0.01 -0.06 6 6 -0.09 0.01 -0.03 -0.14 -0.02 -0.04 -0.01 0.00 0.00 7 1 0.05 0.05 0.26 0.01 -0.01 -0.20 -0.10 -0.02 0.06 8 1 -0.27 0.00 0.00 0.35 0.00 0.00 0.00 0.12 -0.67 9 1 -0.27 0.00 0.00 -0.35 0.00 0.00 0.00 0.12 0.67 10 1 0.33 -0.09 -0.06 0.29 -0.02 -0.09 0.00 0.00 0.03 11 1 0.05 -0.05 0.26 -0.01 -0.01 0.20 0.10 -0.02 -0.06 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 1 0.33 -0.09 0.06 -0.29 0.02 -0.09 0.00 0.00 -0.03 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 -- 3138.8005 3148.2694 3152.2579 Red. masses -- 1.0855 1.0582 1.0616 Frc consts -- 6.3012 6.1797 6.2150 IR Inten -- 33.3403 0.0000 10.8084 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 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 0.00 0.03 0.00 -0.02 -0.03 0.00 0.02 4 6 0.01 0.00 0.00 -0.03 0.00 0.02 0.03 0.00 -0.02 5 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 -0.02 7 1 0.09 0.02 -0.05 -0.26 -0.06 0.16 -0.25 -0.06 0.15 8 1 0.00 -0.12 0.68 0.00 0.00 0.00 0.00 -0.02 0.13 9 1 0.00 0.12 0.68 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 0.00 0.00 0.01 0.02 0.00 0.39 0.02 0.01 0.39 11 1 0.09 -0.02 -0.05 0.26 -0.06 -0.16 0.25 -0.06 -0.15 12 1 0.00 0.00 0.01 -0.02 0.00 -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 1 0.00 0.00 0.01 -0.02 0.00 0.39 0.02 0.01 -0.39 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 -- 3157.7211 3163.3550 3226.5738 Red. masses -- 1.0552 1.0597 1.1166 Frc consts -- 6.1994 6.2476 6.8490 IR Inten -- 31.6457 5.1133 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 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.07 0.17 0.28 0.07 -0.17 0.33 0.08 -0.19 8 1 0.00 0.00 0.00 0.00 0.02 -0.11 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 -0.11 0.00 0.00 0.00 10 1 -0.02 0.00 -0.36 0.02 0.01 0.36 0.03 0.00 0.31 11 1 -0.29 0.07 0.17 0.28 -0.07 -0.17 -0.33 0.08 0.19 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 1 -0.02 0.00 0.36 -0.02 -0.01 0.36 -0.03 0.00 0.31 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 -- 3227.6732 3237.9075 3241.6929 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8477 6.8864 6.8993 IR Inten -- 1.2017 14.4841 48.5341 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 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 -0.01 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.01 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.07 -0.17 8 1 0.00 -0.02 0.11 0.00 0.00 0.00 0.00 0.02 -0.10 9 1 0.00 -0.02 -0.11 0.00 0.00 0.00 0.00 -0.02 -0.10 10 1 -0.03 0.00 -0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.07 -0.17 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 1 -0.03 0.00 0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 406.25239 506.13529 791.65410 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): 4.44241 3.56573 2.27971 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 1244.01 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 0.306742D-51 -51.513227 -118.613589 Total V=0 0.168953D+14 13.227766 30.458056 Vib (Bot) 0.145332D-63 -63.837640 -146.991598 Vib (Bot) 1 0.150510D+01 0.177566 0.408861 Vib (Bot) 2 0.742365D+00 -0.129383 -0.297915 Vib (Bot) 3 0.547691D+00 -0.261464 -0.602044 Vib (Bot) 4 0.468186D+00 -0.329581 -0.758889 Vib (Bot) 5 0.443582D+00 -0.353026 -0.812872 Vib (Bot) 6 0.440121D+00 -0.356428 -0.820706 Vib (Bot) 7 0.396544D+00 -0.401709 -0.924969 Vib (V=0) 0.800484D+01 0.903353 2.080047 Vib (V=0) 1 0.208598D+01 0.319310 0.735239 Vib (V=0) 2 0.139504D+01 0.144588 0.332927 Vib (V=0) 3 0.124160D+01 0.093980 0.216398 Vib (V=0) 4 0.118498D+01 0.073711 0.169726 Vib (V=0) 5 0.116841D+01 0.067593 0.155640 Vib (V=0) 6 0.116611D+01 0.066741 0.153676 Vib (V=0) 7 0.113816D+01 0.056203 0.129412 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.722130D+05 4.858615 11.187375 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013246 -0.000007469 0.000038512 2 6 0.000036605 -0.000007668 -0.000020424 3 6 -0.000039730 -0.000007469 -0.000008954 4 6 -0.000033220 -0.000021270 -0.000012586 5 6 0.000014471 0.000039259 -0.000008074 6 6 -0.000006736 -0.000021270 0.000034880 7 1 -0.000005507 -0.000015669 -0.000019999 8 1 -0.000022584 -0.000030807 0.000012601 9 1 -0.000034881 -0.000004735 0.000019462 10 1 0.000024172 0.000014571 -0.000023146 11 1 -0.000018896 0.000012719 -0.000012528 12 1 0.000022039 0.000019094 -0.000021955 13 1 0.000014127 -0.000015669 0.000015190 14 1 0.000030258 0.000019094 -0.000007224 15 1 0.000032392 0.000014571 -0.000008414 16 1 0.000000737 0.000012719 0.000022660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039730 RMS 0.000021290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035965 RMS 0.000014398 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 0.10826 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 0.43334 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 -0.10133 R2 0.57603 R3 -0.00091 R4 -0.00167 R5 0.10133 R6 0.00000 R7 -0.57603 R8 0.00091 R9 0.00167 R10 0.10133 R11 0.00167 R12 0.00091 R13 -0.10133 R14 0.00000 R15 -0.00167 R16 -0.00091 A1 -0.10326 A2 0.03690 A3 0.04517 A4 0.01192 A5 -0.10133 A6 0.01703 A7 0.00000 A8 0.01119 A9 -0.01119 A10 0.10326 A11 -0.03690 A12 -0.04517 A13 -0.01192 A14 0.10133 A15 -0.01703 A16 0.10326 A17 0.10133 A18 -0.01192 A19 -0.04517 A20 -0.03690 A21 -0.01703 A22 0.00000 A23 -0.01119 A24 0.01119 A25 -0.10326 A26 -0.10133 A27 0.01192 A28 0.04517 A29 0.03690 A30 0.01703 D1 -0.05123 D2 -0.04897 D3 -0.09205 D4 -0.08979 D5 0.11577 D6 0.11803 D7 0.00000 D8 -0.00304 D9 0.00231 D10 -0.00231 D11 -0.00535 D12 0.00000 D13 0.00304 D14 0.00000 D15 0.00535 D16 -0.05123 D17 -0.09205 D18 0.11577 D19 -0.04897 D20 -0.08979 D21 0.11803 D22 0.00000 D23 -0.00304 D24 0.00231 D25 -0.00231 D26 -0.00535 D27 0.00000 D28 0.00304 D29 0.00000 D30 0.00535 D31 0.05123 D32 0.04897 D33 -0.11577 D34 -0.11803 D35 0.09205 D36 0.08979 D37 0.05123 D38 -0.11577 D39 0.09205 D40 0.04897 D41 -0.11803 D42 0.08979 Angle between quadratic step and forces= 49.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047897 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R2 4.17068 -0.00003 0.00000 -0.00046 -0.00046 4.17022 R3 2.05406 0.00002 0.00000 0.00004 0.00004 2.05409 R4 2.05372 0.00004 0.00000 0.00011 0.00011 2.05384 R5 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R6 2.06182 0.00003 0.00000 0.00010 0.00010 2.06192 R7 4.17068 -0.00003 0.00000 -0.00046 -0.00046 4.17022 R8 2.05406 0.00002 0.00000 0.00004 0.00004 2.05409 R9 2.05372 0.00004 0.00000 0.00011 0.00011 2.05384 R10 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R11 2.05372 0.00004 0.00000 0.00011 0.00011 2.05384 R12 2.05406 0.00002 0.00000 0.00004 0.00004 2.05409 R13 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R14 2.06182 0.00003 0.00000 0.00010 0.00010 2.06192 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 1.80647 -0.00001 0.00000 -0.00015 -0.00015 1.80632 A2 2.08945 0.00001 0.00000 0.00014 0.00014 2.08959 A3 2.07584 0.00000 0.00000 0.00005 0.00005 2.07589 A4 1.77990 -0.00002 0.00000 -0.00048 -0.00048 1.77942 A5 1.57924 0.00002 0.00000 0.00039 0.00039 1.57964 A6 1.99718 -0.00001 0.00000 -0.00006 -0.00006 1.99713 A7 2.13405 0.00001 0.00000 -0.00003 -0.00003 2.13401 A8 2.04466 -0.00001 0.00000 -0.00007 -0.00007 2.04459 A9 2.04466 -0.00001 0.00000 -0.00007 -0.00007 2.04459 A10 1.80647 -0.00001 0.00000 -0.00015 -0.00015 1.80632 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 1.77990 -0.00002 0.00000 -0.00048 -0.00048 1.77942 A14 1.57924 0.00002 0.00000 0.00039 0.00039 1.57964 A15 1.99718 -0.00001 0.00000 -0.00006 -0.00006 1.99713 A16 1.80647 -0.00001 0.00000 -0.00015 -0.00015 1.80632 A17 1.57924 0.00002 0.00000 0.00039 0.00039 1.57964 A18 1.77990 -0.00002 0.00000 -0.00048 -0.00048 1.77942 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 1.99718 -0.00001 0.00000 -0.00006 -0.00006 1.99713 A22 2.13405 0.00001 0.00000 -0.00003 -0.00003 2.13401 A23 2.04466 -0.00001 0.00000 -0.00007 -0.00007 2.04459 A24 2.04466 -0.00001 0.00000 -0.00007 -0.00007 2.04459 A25 1.80647 -0.00001 0.00000 -0.00015 -0.00015 1.80632 A26 1.57924 0.00002 0.00000 0.00039 0.00039 1.57964 A27 1.77990 -0.00002 0.00000 -0.00048 -0.00048 1.77942 A28 2.07584 0.00000 0.00000 0.00005 0.00005 2.07589 A29 2.08945 0.00001 0.00000 0.00014 0.00014 2.08959 A30 1.99718 -0.00001 0.00000 -0.00006 -0.00006 1.99713 D1 1.12003 0.00002 0.00000 0.00035 0.00035 1.12038 D2 -1.64625 0.00002 0.00000 0.00090 0.00090 -1.64535 D3 3.08374 -0.00001 0.00000 -0.00030 -0.00030 3.08345 D4 0.31746 -0.00001 0.00000 0.00026 0.00026 0.31772 D5 -0.59394 0.00001 0.00000 -0.00004 -0.00004 -0.59399 D6 2.92296 0.00001 0.00000 0.00051 0.00051 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09398 0.00000 0.00000 -0.00014 -0.00014 -2.09413 D9 2.17988 0.00000 0.00000 -0.00012 -0.00012 2.17976 D10 -2.17988 0.00000 0.00000 0.00012 0.00012 -2.17976 D11 2.00932 0.00000 0.00000 -0.00002 -0.00002 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09398 0.00000 0.00000 0.00014 0.00014 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00932 0.00000 0.00000 0.00002 0.00002 -2.00930 D16 -1.12003 -0.00002 0.00000 -0.00035 -0.00035 -1.12038 D17 -3.08374 0.00001 0.00000 0.00030 0.00030 -3.08345 D18 0.59394 -0.00001 0.00000 0.00004 0.00004 0.59399 D19 1.64625 -0.00002 0.00000 -0.00090 -0.00090 1.64535 D20 -0.31746 0.00001 0.00000 -0.00026 -0.00026 -0.31772 D21 -2.92296 -0.00001 0.00000 -0.00051 -0.00051 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09398 0.00000 0.00000 0.00014 0.00014 2.09413 D24 -2.17988 0.00000 0.00000 0.00012 0.00012 -2.17976 D25 2.17988 0.00000 0.00000 -0.00012 -0.00012 2.17976 D26 -2.00932 0.00000 0.00000 0.00002 0.00002 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09398 0.00000 0.00000 -0.00014 -0.00014 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00932 0.00000 0.00000 -0.00002 -0.00002 2.00930 D31 1.12003 0.00002 0.00000 0.00035 0.00035 1.12038 D32 -1.64625 0.00002 0.00000 0.00090 0.00090 -1.64535 D33 -0.59394 0.00001 0.00000 -0.00004 -0.00004 -0.59399 D34 2.92296 0.00001 0.00000 0.00051 0.00051 2.92347 D35 3.08374 -0.00001 0.00000 -0.00030 -0.00030 3.08345 D36 0.31746 -0.00001 0.00000 0.00026 0.00026 0.31772 D37 -1.12003 -0.00002 0.00000 -0.00035 -0.00035 -1.12038 D38 0.59394 -0.00001 0.00000 0.00004 0.00004 0.59399 D39 -3.08374 0.00001 0.00000 0.00030 0.00030 -3.08345 D40 1.64625 -0.00002 0.00000 -0.00090 -0.00090 1.64535 D41 -2.92296 -0.00001 0.00000 -0.00051 -0.00051 -2.92347 D42 -0.31746 0.00001 0.00000 -0.00026 -0.00026 -0.31772 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 3 minutes 15.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 11:46:46 2011.