Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5808. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2015 ****************************************** %chk=H:\Computational\Tutorial\Chair Boat\boat_ts_631G2.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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 -1.07038 1.20625 0.17847 C -1.38971 0. -0.4141 C -1.07038 -1.20625 0.17847 C 1.07038 -1.20625 0.17847 C 1.38971 0. -0.4141 C 1.07038 1.20625 0.17847 H -1.2756 2.12384 -0.3404 H -1.56811 0. -1.4756 H 1.56811 0. -1.4756 H 1.09628 1.28083 1.24977 H 1.2756 2.12384 -0.3404 H -1.09628 1.28083 1.24977 H -1.2756 -2.12384 -0.3404 H -1.09628 -1.28083 1.24977 H 1.09628 -1.28083 1.24977 H 1.2756 -2.12384 -0.3404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 estimate D2E/DX2 ! ! R2 R(1,6) 2.1408 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) 1.3814 estimate D2E/DX2 ! ! R6 R(2,8) 1.0764 estimate D2E/DX2 ! ! R7 R(3,4) 2.1408 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) 1.3814 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) 1.3814 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) 103.3661 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6484 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.8733 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.0168 estimate D2E/DX2 ! ! A5 A(6,1,12) 91.3819 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.7028 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6732 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.4749 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4749 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.3661 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.6484 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.8733 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.0168 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.3819 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.7028 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.3661 estimate D2E/DX2 ! ! A17 A(3,4,15) 91.3819 estimate D2E/DX2 ! ! A18 A(3,4,16) 101.0168 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.8733 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.6484 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.7028 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6732 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4749 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.4749 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3661 estimate D2E/DX2 ! ! A26 A(1,6,10) 91.3819 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.0168 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.8733 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.6484 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.7028 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.7994 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -93.9253 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 175.9765 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 17.2518 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -34.3686 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 166.9067 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -120.1453 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 124.3504 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -124.3504 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 115.5043 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 120.1453 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -115.5043 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -64.7994 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -175.9765 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 34.3686 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 93.9253 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -17.2518 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -166.9067 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.1453 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -124.3504 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 124.3504 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -115.5043 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -120.1453 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 115.5043 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 64.7994 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -93.9253 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -34.3686 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 166.9067 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 175.9765 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 17.2518 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -64.7994 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 34.3686 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -175.9765 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 93.9253 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -166.9067 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -17.2518 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 -1.070375 1.206246 0.178467 2 6 0 -1.389707 0.000000 -0.414104 3 6 0 -1.070375 -1.206246 0.178467 4 6 0 1.070375 -1.206246 0.178467 5 6 0 1.389707 0.000000 -0.414104 6 6 0 1.070375 1.206246 0.178467 7 1 0 -1.275598 2.123836 -0.340402 8 1 0 -1.568112 0.000000 -1.475605 9 1 0 1.568112 0.000000 -1.475605 10 1 0 1.096281 1.280832 1.249775 11 1 0 1.275598 2.123836 -0.340402 12 1 0 -1.096281 1.280832 1.249775 13 1 0 -1.275598 -2.123836 -0.340402 14 1 0 -1.096281 -1.280832 1.249775 15 1 0 1.096281 -1.280832 1.249775 16 1 0 1.275598 -2.123836 -0.340402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381356 0.000000 3 C 2.412492 1.381356 0.000000 4 C 3.225358 2.803244 2.140750 0.000000 5 C 2.803244 2.779414 2.803244 1.381356 0.000000 6 C 2.140750 2.803244 3.225358 2.412492 1.381356 7 H 1.073924 2.128175 3.376505 4.106368 3.408806 8 H 2.106829 1.076388 2.106829 3.339551 3.142527 9 H 3.339551 3.142527 3.339551 2.106829 1.076388 10 H 2.418193 3.254099 3.468091 2.708123 2.120171 11 H 2.571923 3.408806 4.106368 3.376505 2.128175 12 H 1.074213 2.120171 2.708123 3.468091 3.254099 13 H 3.376505 2.128175 1.073924 2.571923 3.408806 14 H 2.708123 2.120171 1.074213 2.418193 3.254099 15 H 3.468091 3.254099 2.418193 1.074213 2.120171 16 H 4.106368 3.408806 2.571923 1.073924 2.128175 6 7 8 9 10 6 C 0.000000 7 H 2.571923 0.000000 8 H 3.339551 2.425887 0.000000 9 H 2.106829 3.726399 3.136225 0.000000 10 H 1.074213 2.977436 4.020847 3.048089 0.000000 11 H 1.073924 2.551196 3.726399 2.425887 1.808721 12 H 2.418193 1.808721 3.048089 4.020847 2.192561 13 H 4.106368 4.247671 2.425887 3.726399 4.443673 14 H 3.468091 3.761991 3.048089 4.020847 3.371861 15 H 2.708123 4.443673 4.020847 3.048089 2.561664 16 H 3.376505 4.954928 3.726399 2.425887 3.761991 11 12 13 14 15 11 H 0.000000 12 H 2.977436 0.000000 13 H 4.954928 3.761991 0.000000 14 H 4.443673 2.561664 1.808721 0.000000 15 H 3.761991 3.371861 2.977436 2.192561 0.000000 16 H 4.247671 4.443673 2.551196 2.977436 1.808721 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.206246 1.070375 0.178462 2 6 0 0.000000 1.389707 -0.414110 3 6 0 -1.206246 1.070375 0.178462 4 6 0 -1.206246 -1.070375 0.178462 5 6 0 0.000000 -1.389707 -0.414110 6 6 0 1.206246 -1.070375 0.178462 7 1 0 2.123836 1.275598 -0.340407 8 1 0 0.000000 1.568112 -1.475610 9 1 0 0.000000 -1.568112 -1.475610 10 1 0 1.280832 -1.096281 1.249769 11 1 0 2.123836 -1.275598 -0.340407 12 1 0 1.280832 1.096281 1.249769 13 1 0 -2.123836 1.275598 -0.340407 14 1 0 -1.280832 1.096281 1.249769 15 1 0 -1.280832 -1.096281 1.249769 16 1 0 -2.123836 -1.275598 -0.340407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353857 3.7575503 2.3799978 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8257988753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.82D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540454027 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0087 ********************************************************************** 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 -- -10.17902 -10.17902 -10.17901 -10.17901 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80358 -0.75963 -0.69093 -0.63893 Alpha occ. eigenvalues -- -0.56781 -0.52636 -0.48258 -0.45117 -0.43956 Alpha occ. eigenvalues -- -0.39949 -0.38161 -0.37384 -0.35302 -0.34419 Alpha occ. eigenvalues -- -0.33471 -0.23445 -0.20696 Alpha virt. eigenvalues -- 0.00108 0.02206 0.09749 0.11805 0.13195 Alpha virt. eigenvalues -- 0.14518 0.14686 0.17900 0.18959 0.19804 Alpha virt. eigenvalues -- 0.20300 0.23941 0.24203 0.26949 0.33073 Alpha virt. eigenvalues -- 0.36954 0.41459 0.48171 0.50558 0.54222 Alpha virt. eigenvalues -- 0.55701 0.55978 0.57928 0.61236 0.62059 Alpha virt. eigenvalues -- 0.64040 0.64997 0.67851 0.72217 0.74147 Alpha virt. eigenvalues -- 0.78768 0.80561 0.84672 0.86296 0.88318 Alpha virt. eigenvalues -- 0.88548 0.89238 0.90489 0.91760 0.93644 Alpha virt. eigenvalues -- 0.95251 0.96993 0.99369 1.02594 1.13124 Alpha virt. eigenvalues -- 1.15336 1.22140 1.24593 1.29329 1.42471 Alpha virt. eigenvalues -- 1.52136 1.55513 1.56362 1.63383 1.66335 Alpha virt. eigenvalues -- 1.73484 1.77663 1.82336 1.86837 1.91855 Alpha virt. eigenvalues -- 1.97191 2.03251 2.05933 2.07497 2.10009 Alpha virt. eigenvalues -- 2.10189 2.17864 2.19814 2.27067 2.27178 Alpha virt. eigenvalues -- 2.32420 2.33691 2.38886 2.52145 2.53165 Alpha virt. eigenvalues -- 2.59530 2.61002 2.77433 2.82983 2.87328 Alpha virt. eigenvalues -- 2.92602 4.14237 4.27749 4.31858 4.40360 Alpha virt. eigenvalues -- 4.43179 4.54717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096550 0.575942 -0.041914 -0.025162 -0.029031 0.108745 2 C 0.575942 4.717593 0.575942 -0.029031 -0.050006 -0.029031 3 C -0.041914 0.575942 5.096550 0.108745 -0.029031 -0.025162 4 C -0.025162 -0.029031 0.108745 5.096550 0.575942 -0.041914 5 C -0.029031 -0.050006 -0.029031 0.575942 4.717593 0.575942 6 C 0.108745 -0.029031 -0.025162 -0.041914 0.575942 5.096550 7 H 0.366577 -0.025945 0.005722 0.000257 0.000406 -0.008864 8 H -0.056202 0.380593 -0.056202 0.000436 -0.001398 0.000436 9 H 0.000436 -0.001398 0.000436 -0.056202 0.380593 -0.056202 10 H -0.014657 -0.001678 0.001409 -0.009744 -0.035267 0.372703 11 H -0.008864 0.000406 0.000257 0.005722 -0.025945 0.366577 12 H 0.372703 -0.035267 -0.009744 0.001409 -0.001678 -0.014657 13 H 0.005722 -0.025945 0.366577 -0.008864 0.000406 0.000257 14 H -0.009744 -0.035267 0.372703 -0.014657 -0.001678 0.001409 15 H 0.001409 -0.001678 -0.014657 0.372703 -0.035267 -0.009744 16 H 0.000257 0.000406 -0.008864 0.366577 -0.025945 0.005722 7 8 9 10 11 12 1 C 0.366577 -0.056202 0.000436 -0.014657 -0.008864 0.372703 2 C -0.025945 0.380593 -0.001398 -0.001678 0.000406 -0.035267 3 C 0.005722 -0.056202 0.000436 0.001409 0.000257 -0.009744 4 C 0.000257 0.000436 -0.056202 -0.009744 0.005722 0.001409 5 C 0.000406 -0.001398 0.380593 -0.035267 -0.025945 -0.001678 6 C -0.008864 0.000436 -0.056202 0.372703 0.366577 -0.014657 7 H 0.567324 -0.007520 0.000077 0.001112 -0.002164 -0.042040 8 H -0.007520 0.619645 -0.000457 -0.000072 0.000077 0.006183 9 H 0.000077 -0.000457 0.619645 0.006183 -0.007520 -0.000072 10 H 0.001112 -0.000072 0.006183 0.574822 -0.042040 -0.005129 11 H -0.002164 0.000077 -0.007520 -0.042040 0.567324 0.001112 12 H -0.042040 0.006183 -0.000072 -0.005129 0.001112 0.574822 13 H -0.000240 -0.007520 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000053 0.006183 -0.000072 -0.000226 -0.000011 0.005327 15 H -0.000011 -0.000072 0.006183 0.005327 -0.000053 -0.000226 16 H -0.000002 0.000077 -0.007520 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005722 -0.009744 0.001409 0.000257 2 C -0.025945 -0.035267 -0.001678 0.000406 3 C 0.366577 0.372703 -0.014657 -0.008864 4 C -0.008864 -0.014657 0.372703 0.366577 5 C 0.000406 -0.001678 -0.035267 -0.025945 6 C 0.000257 0.001409 -0.009744 0.005722 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007520 0.006183 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006183 -0.007520 10 H -0.000011 -0.000226 0.005327 -0.000053 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005327 -0.000226 -0.000011 13 H 0.567324 -0.042040 0.001112 -0.002164 14 H -0.042040 0.574822 -0.005129 0.001112 15 H 0.001112 -0.005129 0.574822 -0.042040 16 H -0.002164 0.001112 -0.042040 0.567324 Mulliken charges: 1 1 C -0.342768 2 C -0.015639 3 C -0.342768 4 C -0.342768 5 C -0.015639 6 C -0.342768 7 H 0.145362 8 H 0.115811 9 H 0.115811 10 H 0.147320 11 H 0.145362 12 H 0.147320 13 H 0.145362 14 H 0.147320 15 H 0.147320 16 H 0.145362 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050086 2 C 0.100172 3 C -0.050086 4 C -0.050086 5 C 0.100172 6 C -0.050086 Electronic spatial extent (au): = 585.5915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0560 Tot= 0.0560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5384 YY= -42.6470 ZZ= -35.4696 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3466 YY= -4.7620 ZZ= 2.4154 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1665 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5966 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1728 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.9358 YYYY= -413.4502 ZZZZ= -93.7955 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.9059 XXZZ= -68.7122 YYZZ= -75.5323 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288257988753D+02 E-N=-1.000072035400D+03 KE= 2.325257869925D+02 Symmetry A1 KE= 7.476286791344D+01 Symmetry A2 KE= 3.991063669104D+01 Symmetry B1 KE= 4.140515560433D+01 Symmetry B2 KE= 7.644712678368D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002494032 0.002160134 -0.001227461 2 6 -0.009657425 0.000000000 0.002315025 3 6 0.002494032 -0.002160134 -0.001227461 4 6 -0.002494032 -0.002160134 -0.001227461 5 6 0.009657425 0.000000000 0.002315025 6 6 -0.002494032 0.002160134 -0.001227461 7 1 -0.002912045 0.008259109 -0.003776319 8 1 -0.000962056 0.000000000 -0.010214072 9 1 0.000962056 0.000000000 -0.010214072 10 1 0.000742107 0.001033525 0.008953304 11 1 0.002912045 0.008259109 -0.003776319 12 1 -0.000742107 0.001033525 0.008953304 13 1 -0.002912045 -0.008259109 -0.003776319 14 1 -0.000742107 -0.001033525 0.008953304 15 1 0.000742107 -0.001033525 0.008953304 16 1 0.002912045 -0.008259109 -0.003776319 ------------------------------------------------------------------- Cartesian Forces: Max 0.010214072 RMS 0.004891030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012922669 RMS 0.004357572 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00676 0.01525 0.02413 0.02455 0.03766 Eigenvalues --- 0.04414 0.04592 0.05555 0.05670 0.06230 Eigenvalues --- 0.06399 0.06676 0.06683 0.06901 0.07408 Eigenvalues --- 0.07986 0.08080 0.08283 0.08318 0.08321 Eigenvalues --- 0.08816 0.10013 0.11737 0.14997 0.15015 Eigenvalues --- 0.15957 0.19304 0.22145 0.36434 0.36434 Eigenvalues --- 0.36703 0.36703 0.36703 0.36703 0.36739 Eigenvalues --- 0.36739 0.36739 0.36739 0.43695 0.46403 Eigenvalues --- 0.48346 0.48855 RFO step: Lambda=-5.39705953D-03 EMin= 6.76000437D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03057028 RMS(Int)= 0.00012900 Iteration 2 RMS(Cart)= 0.00010164 RMS(Int)= 0.00005248 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005248 ClnCor: largest displacement from symmetrization is 9.57D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61038 0.01292 0.00000 0.02616 0.02616 2.63655 R2 4.04543 0.00647 0.00000 0.08957 0.08957 4.13501 R3 2.02942 0.00944 0.00000 0.02532 0.02532 2.05474 R4 2.02997 0.00902 0.00000 0.02422 0.02422 2.05418 R5 2.61038 0.01292 0.00000 0.02616 0.02616 2.63655 R6 2.03408 0.01023 0.00000 0.02767 0.02767 2.06175 R7 4.04543 0.00647 0.00000 0.08957 0.08957 4.13501 R8 2.02942 0.00944 0.00000 0.02532 0.02532 2.05474 R9 2.02997 0.00902 0.00000 0.02422 0.02422 2.05418 R10 2.61038 0.01292 0.00000 0.02616 0.02616 2.63655 R11 2.02997 0.00902 0.00000 0.02422 0.02422 2.05418 R12 2.02942 0.00944 0.00000 0.02532 0.02532 2.05474 R13 2.61038 0.01292 0.00000 0.02616 0.02616 2.63655 R14 2.03408 0.01023 0.00000 0.02767 0.02767 2.06175 R15 2.02997 0.00902 0.00000 0.02422 0.02422 2.05418 R16 2.02942 0.00944 0.00000 0.02532 0.02532 2.05474 A1 1.80408 0.00057 0.00000 0.01120 0.01111 1.81518 A2 2.08826 -0.00012 0.00000 0.00053 0.00039 2.08865 A3 2.07473 -0.00010 0.00000 -0.00390 -0.00393 2.07080 A4 1.76308 0.00093 0.00000 0.01016 0.01015 1.77322 A5 1.59491 -0.00047 0.00000 -0.00208 -0.00203 1.59288 A6 2.00194 -0.00033 0.00000 -0.00708 -0.00712 1.99482 A7 2.12360 0.00043 0.00000 0.00312 0.00300 2.12660 A8 2.05032 -0.00038 0.00000 -0.00556 -0.00563 2.04470 A9 2.05032 -0.00038 0.00000 -0.00556 -0.00563 2.04470 A10 1.80408 0.00057 0.00000 0.01120 0.01111 1.81518 A11 2.08826 -0.00012 0.00000 0.00053 0.00039 2.08865 A12 2.07473 -0.00010 0.00000 -0.00390 -0.00393 2.07080 A13 1.76308 0.00093 0.00000 0.01016 0.01015 1.77322 A14 1.59491 -0.00047 0.00000 -0.00208 -0.00203 1.59288 A15 2.00194 -0.00033 0.00000 -0.00708 -0.00712 1.99482 A16 1.80408 0.00057 0.00000 0.01120 0.01111 1.81518 A17 1.59491 -0.00047 0.00000 -0.00208 -0.00203 1.59288 A18 1.76308 0.00093 0.00000 0.01016 0.01015 1.77322 A19 2.07473 -0.00010 0.00000 -0.00390 -0.00393 2.07080 A20 2.08826 -0.00012 0.00000 0.00053 0.00039 2.08865 A21 2.00194 -0.00033 0.00000 -0.00708 -0.00712 1.99482 A22 2.12360 0.00043 0.00000 0.00312 0.00300 2.12660 A23 2.05032 -0.00038 0.00000 -0.00556 -0.00563 2.04470 A24 2.05032 -0.00038 0.00000 -0.00556 -0.00563 2.04470 A25 1.80408 0.00057 0.00000 0.01120 0.01111 1.81518 A26 1.59491 -0.00047 0.00000 -0.00208 -0.00203 1.59288 A27 1.76308 0.00093 0.00000 0.01016 0.01015 1.77322 A28 2.07473 -0.00010 0.00000 -0.00390 -0.00393 2.07080 A29 2.08826 -0.00012 0.00000 0.00053 0.00039 2.08865 A30 2.00194 -0.00033 0.00000 -0.00708 -0.00712 1.99482 D1 1.13096 -0.00144 0.00000 -0.02517 -0.02519 1.10577 D2 -1.63931 -0.00038 0.00000 0.00027 0.00024 -1.63906 D3 3.07137 0.00007 0.00000 -0.00440 -0.00442 3.06695 D4 0.30110 0.00113 0.00000 0.02104 0.02101 0.32211 D5 -0.59984 -0.00118 0.00000 -0.02810 -0.02807 -0.62792 D6 2.91307 -0.00013 0.00000 -0.00267 -0.00263 2.91044 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09693 0.00015 0.00000 0.00280 0.00284 -2.09409 D9 2.17032 0.00048 0.00000 0.00932 0.00940 2.17972 D10 -2.17032 -0.00048 0.00000 -0.00932 -0.00940 -2.17972 D11 2.01593 -0.00034 0.00000 -0.00652 -0.00656 2.00937 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09693 -0.00015 0.00000 -0.00280 -0.00284 2.09409 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01593 0.00034 0.00000 0.00652 0.00656 -2.00937 D16 -1.13096 0.00144 0.00000 0.02517 0.02519 -1.10577 D17 -3.07137 -0.00007 0.00000 0.00440 0.00442 -3.06695 D18 0.59984 0.00118 0.00000 0.02810 0.02807 0.62792 D19 1.63931 0.00038 0.00000 -0.00027 -0.00024 1.63906 D20 -0.30110 -0.00113 0.00000 -0.02104 -0.02101 -0.32211 D21 -2.91307 0.00013 0.00000 0.00267 0.00263 -2.91044 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09693 -0.00015 0.00000 -0.00280 -0.00284 2.09409 D24 -2.17032 -0.00048 0.00000 -0.00932 -0.00940 -2.17972 D25 2.17032 0.00048 0.00000 0.00932 0.00940 2.17972 D26 -2.01593 0.00034 0.00000 0.00652 0.00656 -2.00937 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09693 0.00015 0.00000 0.00280 0.00284 -2.09409 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01593 -0.00034 0.00000 -0.00652 -0.00656 2.00937 D31 1.13096 -0.00144 0.00000 -0.02517 -0.02519 1.10577 D32 -1.63931 -0.00038 0.00000 0.00027 0.00024 -1.63906 D33 -0.59984 -0.00118 0.00000 -0.02810 -0.02807 -0.62792 D34 2.91307 -0.00013 0.00000 -0.00267 -0.00263 2.91044 D35 3.07137 0.00007 0.00000 -0.00440 -0.00442 3.06695 D36 0.30110 0.00113 0.00000 0.02104 0.02101 0.32211 D37 -1.13096 0.00144 0.00000 0.02517 0.02519 -1.10577 D38 0.59984 0.00118 0.00000 0.02810 0.02807 0.62792 D39 -3.07137 -0.00007 0.00000 0.00440 0.00442 -3.06695 D40 1.63931 0.00038 0.00000 -0.00027 -0.00024 1.63906 D41 -2.91307 0.00013 0.00000 0.00267 0.00263 -2.91044 D42 -0.30110 -0.00113 0.00000 -0.02104 -0.02101 -0.32211 Item Value Threshold Converged? Maximum Force 0.012923 0.000450 NO RMS Force 0.004358 0.000300 NO Maximum Displacement 0.091232 0.001800 NO RMS Displacement 0.030572 0.001200 NO Predicted change in Energy=-2.793059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094076 1.219354 0.176795 2 6 0 -1.431662 0.000000 -0.411249 3 6 0 -1.094076 -1.219354 0.176795 4 6 0 1.094076 -1.219354 0.176795 5 6 0 1.431662 0.000000 -0.411249 6 6 0 1.094076 1.219354 0.176795 7 1 0 -1.312678 2.147620 -0.345508 8 1 0 -1.616390 0.000000 -1.486529 9 1 0 1.616390 0.000000 -1.486529 10 1 0 1.118081 1.299639 1.260588 11 1 0 1.312678 2.147620 -0.345508 12 1 0 -1.118081 1.299639 1.260588 13 1 0 -1.312678 -2.147620 -0.345508 14 1 0 -1.118081 -1.299639 1.260588 15 1 0 1.118081 -1.299639 1.260588 16 1 0 1.312678 -2.147620 -0.345508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395200 0.000000 3 C 2.438707 1.395200 0.000000 4 C 3.276476 2.865653 2.188151 0.000000 5 C 2.865653 2.863324 2.865653 1.395200 0.000000 6 C 2.188151 2.865653 3.276476 2.438707 1.395200 7 H 1.087321 2.151918 3.414250 4.171544 3.485398 8 H 2.127506 1.091033 2.127506 3.405891 3.232159 9 H 3.405891 3.232159 3.405891 2.127506 1.091033 10 H 2.464689 3.314407 3.523289 2.742354 2.140662 11 H 2.631909 3.485398 4.171544 3.414250 2.151918 12 H 1.087027 2.140662 2.742354 3.523289 3.314407 13 H 3.414250 2.151918 1.087321 2.631909 3.485398 14 H 2.742354 2.140662 1.087027 2.464689 3.314407 15 H 3.523289 3.314407 2.464689 1.087027 2.140662 16 H 4.171544 3.485398 2.631909 1.087321 2.151918 6 7 8 9 10 6 C 0.000000 7 H 2.631909 0.000000 8 H 3.405891 2.450804 0.000000 9 H 2.127506 3.807052 3.232781 0.000000 10 H 1.087027 3.034338 4.088159 3.079615 0.000000 11 H 1.087321 2.625357 3.807052 2.450804 1.826605 12 H 2.464689 1.826605 3.079615 4.088159 2.236162 13 H 4.171544 4.295241 2.450804 3.807052 4.513506 14 H 3.523289 3.808019 3.079615 4.088159 3.428800 15 H 2.742354 4.513506 4.088159 3.079615 2.599278 16 H 3.414250 5.034043 3.807052 2.450804 3.808019 11 12 13 14 15 11 H 0.000000 12 H 3.034338 0.000000 13 H 5.034043 3.808019 0.000000 14 H 4.513506 2.599278 1.826605 0.000000 15 H 3.808019 3.428800 3.034338 2.236162 0.000000 16 H 4.295241 4.513506 2.625357 3.034338 1.826605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.219354 1.094076 0.176896 2 6 0 0.000000 1.431662 -0.411148 3 6 0 -1.219354 1.094076 0.176896 4 6 0 -1.219354 -1.094076 0.176896 5 6 0 0.000000 -1.431662 -0.411148 6 6 0 1.219354 -1.094076 0.176896 7 1 0 2.147620 1.312678 -0.345407 8 1 0 0.000000 1.616390 -1.486428 9 1 0 0.000000 -1.616390 -1.486428 10 1 0 1.299639 -1.118081 1.260689 11 1 0 2.147620 -1.312678 -0.345407 12 1 0 1.299639 1.118081 1.260689 13 1 0 -2.147620 1.312678 -0.345407 14 1 0 -1.299639 1.118081 1.260689 15 1 0 -1.299639 -1.118081 1.260689 16 1 0 -2.147620 -1.312678 -0.345407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4462143 3.5894655 2.2902005 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3803222486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.03D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_631G2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543011057 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000928508 -0.000385785 -0.000316636 2 6 0.001879671 0.000000000 0.000320715 3 6 -0.000928508 0.000385785 -0.000316636 4 6 0.000928508 0.000385785 -0.000316636 5 6 -0.001879671 0.000000000 0.000320715 6 6 0.000928508 -0.000385785 -0.000316636 7 1 -0.000437097 -0.000181306 0.000133151 8 1 0.000142175 0.000000000 -0.000113814 9 1 -0.000142175 0.000000000 -0.000113814 10 1 -0.000623412 0.000117744 0.000080034 11 1 0.000437097 -0.000181306 0.000133151 12 1 0.000623412 0.000117744 0.000080034 13 1 -0.000437097 0.000181306 0.000133151 14 1 0.000623412 -0.000117744 0.000080034 15 1 -0.000623412 -0.000117744 0.000080034 16 1 0.000437097 0.000181306 0.000133151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001879671 RMS 0.000547447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744075 RMS 0.000297852 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.56D-03 DEPred=-2.79D-03 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 5.0454D-01 5.5868D-01 Trust test= 9.15D-01 RLast= 1.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01509 0.02420 0.02471 0.03893 Eigenvalues --- 0.04417 0.04520 0.05494 0.05591 0.06253 Eigenvalues --- 0.06426 0.06694 0.06941 0.06958 0.07371 Eigenvalues --- 0.07970 0.08075 0.08330 0.08348 0.08369 Eigenvalues --- 0.08866 0.10112 0.11715 0.14883 0.14907 Eigenvalues --- 0.16100 0.19385 0.22128 0.36001 0.36434 Eigenvalues --- 0.36560 0.36703 0.36703 0.36703 0.36739 Eigenvalues --- 0.36739 0.36739 0.36780 0.43925 0.46554 Eigenvalues --- 0.48313 0.49638 RFO step: Lambda=-6.92873786D-05 EMin= 6.64747925D-03 Quartic linear search produced a step of -0.03368. Iteration 1 RMS(Cart)= 0.00357444 RMS(Int)= 0.00001057 Iteration 2 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000505 ClnCor: largest displacement from symmetrization is 9.41D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63655 -0.00068 -0.00088 -0.00009 -0.00098 2.63557 R2 4.13501 -0.00027 -0.00302 0.00027 -0.00274 4.13226 R3 2.05474 -0.00013 -0.00085 0.00087 0.00001 2.05475 R4 2.05418 0.00007 -0.00082 0.00135 0.00054 2.05472 R5 2.63655 -0.00068 -0.00088 -0.00009 -0.00098 2.63557 R6 2.06175 0.00009 -0.00093 0.00156 0.00062 2.06238 R7 4.13501 -0.00027 -0.00302 0.00027 -0.00274 4.13226 R8 2.05474 -0.00013 -0.00085 0.00087 0.00001 2.05475 R9 2.05418 0.00007 -0.00082 0.00135 0.00054 2.05472 R10 2.63655 -0.00068 -0.00088 -0.00009 -0.00098 2.63557 R11 2.05418 0.00007 -0.00082 0.00135 0.00054 2.05472 R12 2.05474 -0.00013 -0.00085 0.00087 0.00001 2.05475 R13 2.63655 -0.00068 -0.00088 -0.00009 -0.00098 2.63557 R14 2.06175 0.00009 -0.00093 0.00156 0.00062 2.06238 R15 2.05418 0.00007 -0.00082 0.00135 0.00054 2.05472 R16 2.05474 -0.00013 -0.00085 0.00087 0.00001 2.05475 A1 1.81518 -0.00024 -0.00037 -0.00296 -0.00333 1.81186 A2 2.08865 -0.00016 -0.00001 -0.00036 -0.00037 2.08828 A3 2.07080 0.00028 0.00013 0.00213 0.00225 2.07305 A4 1.77322 0.00044 -0.00034 0.00464 0.00430 1.77753 A5 1.59288 -0.00035 0.00007 -0.00439 -0.00432 1.58857 A6 1.99482 -0.00003 0.00024 -0.00033 -0.00009 1.99474 A7 2.12660 0.00074 -0.00010 0.00276 0.00266 2.12925 A8 2.04470 -0.00031 0.00019 -0.00035 -0.00017 2.04453 A9 2.04470 -0.00031 0.00019 -0.00035 -0.00017 2.04453 A10 1.81518 -0.00024 -0.00037 -0.00296 -0.00333 1.81186 A11 2.08865 -0.00016 -0.00001 -0.00036 -0.00037 2.08828 A12 2.07080 0.00028 0.00013 0.00213 0.00225 2.07305 A13 1.77322 0.00044 -0.00034 0.00464 0.00430 1.77753 A14 1.59288 -0.00035 0.00007 -0.00439 -0.00432 1.58857 A15 1.99482 -0.00003 0.00024 -0.00033 -0.00009 1.99474 A16 1.81518 -0.00024 -0.00037 -0.00296 -0.00333 1.81186 A17 1.59288 -0.00035 0.00007 -0.00439 -0.00432 1.58857 A18 1.77322 0.00044 -0.00034 0.00464 0.00430 1.77753 A19 2.07080 0.00028 0.00013 0.00213 0.00225 2.07305 A20 2.08865 -0.00016 -0.00001 -0.00036 -0.00037 2.08828 A21 1.99482 -0.00003 0.00024 -0.00033 -0.00009 1.99474 A22 2.12660 0.00074 -0.00010 0.00276 0.00266 2.12925 A23 2.04470 -0.00031 0.00019 -0.00035 -0.00017 2.04453 A24 2.04470 -0.00031 0.00019 -0.00035 -0.00017 2.04453 A25 1.81518 -0.00024 -0.00037 -0.00296 -0.00333 1.81186 A26 1.59288 -0.00035 0.00007 -0.00439 -0.00432 1.58857 A27 1.77322 0.00044 -0.00034 0.00464 0.00430 1.77753 A28 2.07080 0.00028 0.00013 0.00213 0.00225 2.07305 A29 2.08865 -0.00016 -0.00001 -0.00036 -0.00037 2.08828 A30 1.99482 -0.00003 0.00024 -0.00033 -0.00009 1.99474 D1 1.10577 0.00007 0.00085 0.00470 0.00555 1.11132 D2 -1.63906 -0.00022 -0.00001 -0.00098 -0.00099 -1.64005 D3 3.06695 0.00037 0.00015 0.00823 0.00838 3.07532 D4 0.32211 0.00007 -0.00071 0.00254 0.00184 0.32395 D5 -0.62792 0.00054 0.00095 0.01095 0.01190 -0.61602 D6 2.91044 0.00025 0.00009 0.00527 0.00536 2.91580 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09409 -0.00014 -0.00010 -0.00040 -0.00051 -2.09460 D9 2.17972 -0.00008 -0.00032 0.00042 0.00010 2.17982 D10 -2.17972 0.00008 0.00032 -0.00042 -0.00010 -2.17982 D11 2.00937 -0.00006 0.00022 -0.00082 -0.00060 2.00876 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09409 0.00014 0.00010 0.00040 0.00051 2.09460 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00937 0.00006 -0.00022 0.00082 0.00060 -2.00876 D16 -1.10577 -0.00007 -0.00085 -0.00470 -0.00555 -1.11132 D17 -3.06695 -0.00037 -0.00015 -0.00823 -0.00838 -3.07532 D18 0.62792 -0.00054 -0.00095 -0.01095 -0.01190 0.61602 D19 1.63906 0.00022 0.00001 0.00098 0.00099 1.64005 D20 -0.32211 -0.00007 0.00071 -0.00254 -0.00184 -0.32395 D21 -2.91044 -0.00025 -0.00009 -0.00527 -0.00536 -2.91580 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09409 0.00014 0.00010 0.00040 0.00051 2.09460 D24 -2.17972 0.00008 0.00032 -0.00042 -0.00010 -2.17982 D25 2.17972 -0.00008 -0.00032 0.00042 0.00010 2.17982 D26 -2.00937 0.00006 -0.00022 0.00082 0.00060 -2.00876 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09409 -0.00014 -0.00010 -0.00040 -0.00051 -2.09460 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00937 -0.00006 0.00022 -0.00082 -0.00060 2.00876 D31 1.10577 0.00007 0.00085 0.00470 0.00555 1.11132 D32 -1.63906 -0.00022 -0.00001 -0.00098 -0.00099 -1.64005 D33 -0.62792 0.00054 0.00095 0.01095 0.01190 -0.61602 D34 2.91044 0.00025 0.00009 0.00527 0.00536 2.91580 D35 3.06695 0.00037 0.00015 0.00823 0.00838 3.07532 D36 0.32211 0.00007 -0.00071 0.00254 0.00184 0.32395 D37 -1.10577 -0.00007 -0.00085 -0.00470 -0.00555 -1.11132 D38 0.62792 -0.00054 -0.00095 -0.01095 -0.01190 0.61602 D39 -3.06695 -0.00037 -0.00015 -0.00823 -0.00838 -3.07532 D40 1.63906 0.00022 0.00001 0.00098 0.00099 1.64005 D41 -2.91044 -0.00025 -0.00009 -0.00527 -0.00536 -2.91580 D42 -0.32211 -0.00007 0.00071 -0.00254 -0.00184 -0.32395 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.011257 0.001800 NO RMS Displacement 0.003578 0.001200 NO Predicted change in Energy=-3.718866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093350 1.219802 0.176704 2 6 0 -1.426306 0.000000 -0.411826 3 6 0 -1.093350 -1.219802 0.176704 4 6 0 1.093350 -1.219802 0.176704 5 6 0 1.426306 0.000000 -0.411826 6 6 0 1.093350 1.219802 0.176704 7 1 0 -1.316535 2.147389 -0.344882 8 1 0 -1.610433 0.000000 -1.487544 9 1 0 1.610433 0.000000 -1.487544 10 1 0 1.112670 1.300472 1.260848 11 1 0 1.316535 2.147389 -0.344882 12 1 0 -1.112670 1.300472 1.260848 13 1 0 -1.316535 -2.147389 -0.344882 14 1 0 -1.112670 -1.300472 1.260848 15 1 0 1.112670 -1.300472 1.260848 16 1 0 1.316535 -2.147389 -0.344882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394684 0.000000 3 C 2.439603 1.394684 0.000000 4 C 3.276174 2.860585 2.186699 0.000000 5 C 2.860585 2.852612 2.860585 1.394684 0.000000 6 C 2.186699 2.860585 3.276174 2.439603 1.394684 7 H 1.087328 2.151235 3.414651 4.173436 3.484098 8 H 2.127208 1.091363 2.127208 3.401188 3.221639 9 H 3.401188 3.221639 3.401188 2.127208 1.091363 10 H 2.459349 3.306881 3.520464 2.743632 2.141829 11 H 2.634391 3.484098 4.173436 3.414651 2.151235 12 H 1.087312 2.141829 2.743632 3.520464 3.306881 13 H 3.414651 2.151235 1.087328 2.634391 3.484098 14 H 2.743632 2.141829 1.087312 2.459349 3.306881 15 H 3.520464 3.306881 2.459349 1.087312 2.141829 16 H 4.173436 3.484098 2.634391 1.087328 2.151235 6 7 8 9 10 6 C 0.000000 7 H 2.634391 0.000000 8 H 3.401188 2.450170 0.000000 9 H 2.127208 3.805799 3.220866 0.000000 10 H 1.087312 3.032602 4.081688 3.081015 0.000000 11 H 1.087328 2.633070 3.805799 2.450170 1.826800 12 H 2.459349 1.826800 3.081015 4.081688 2.225340 13 H 4.173436 4.294779 2.450170 3.805799 4.512998 14 H 3.520464 3.808894 3.081015 4.081688 3.423017 15 H 2.743632 4.512998 4.081688 3.081015 2.600944 16 H 3.414651 5.037676 3.805799 2.450170 3.808894 11 12 13 14 15 11 H 0.000000 12 H 3.032602 0.000000 13 H 5.037676 3.808894 0.000000 14 H 4.512998 2.600944 1.826800 0.000000 15 H 3.808894 3.423017 3.032602 2.225340 0.000000 16 H 4.294779 4.512998 2.633070 3.032602 1.826800 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.219802 1.093350 0.176970 2 6 0 0.000000 1.426306 -0.411560 3 6 0 -1.219802 1.093350 0.176970 4 6 0 -1.219802 -1.093350 0.176970 5 6 0 0.000000 -1.426306 -0.411560 6 6 0 1.219802 -1.093350 0.176970 7 1 0 2.147389 1.316535 -0.344616 8 1 0 0.000000 1.610433 -1.487278 9 1 0 0.000000 -1.610433 -1.487278 10 1 0 1.300472 -1.112670 1.261114 11 1 0 2.147389 -1.316535 -0.344616 12 1 0 1.300472 1.112670 1.261114 13 1 0 -2.147389 1.316535 -0.344616 14 1 0 -1.300472 1.112670 1.261114 15 1 0 -1.300472 -1.112670 1.261114 16 1 0 -2.147389 -1.316535 -0.344616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4433314 3.6015798 2.2947026 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5042910100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.01D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_631G2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543057956 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000750781 -0.000278249 -0.000137674 2 6 0.000424036 0.000000000 0.000348610 3 6 -0.000750781 0.000278249 -0.000137674 4 6 0.000750781 0.000278249 -0.000137674 5 6 -0.000424036 0.000000000 0.000348610 6 6 0.000750781 -0.000278249 -0.000137674 7 1 -0.000207158 -0.000168857 0.000088467 8 1 0.000091242 0.000000000 0.000139805 9 1 -0.000091242 0.000000000 0.000139805 10 1 -0.000199367 -0.000011282 -0.000195001 11 1 0.000207158 -0.000168857 0.000088467 12 1 0.000199367 -0.000011282 -0.000195001 13 1 -0.000207158 0.000168857 0.000088467 14 1 0.000199367 0.000011282 -0.000195001 15 1 -0.000199367 0.000011282 -0.000195001 16 1 0.000207158 0.000168857 0.000088467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750781 RMS 0.000286037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565467 RMS 0.000178827 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.69D-05 DEPred=-3.72D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-02 DXNew= 8.4853D-01 1.1037D-01 Trust test= 1.26D+00 RLast= 3.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00667 0.01513 0.02230 0.02466 0.02867 Eigenvalues --- 0.04390 0.04528 0.05489 0.05561 0.06259 Eigenvalues --- 0.06444 0.06698 0.06933 0.07317 0.07947 Eigenvalues --- 0.07962 0.08071 0.08330 0.08363 0.08878 Eigenvalues --- 0.09037 0.10093 0.10408 0.14920 0.14942 Eigenvalues --- 0.16051 0.19380 0.21836 0.36434 0.36462 Eigenvalues --- 0.36703 0.36703 0.36703 0.36706 0.36739 Eigenvalues --- 0.36739 0.36739 0.37346 0.43900 0.46538 Eigenvalues --- 0.48104 0.48327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.99393169D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33682 -0.33682 Iteration 1 RMS(Cart)= 0.00326189 RMS(Int)= 0.00000773 Iteration 2 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 ClnCor: largest displacement from symmetrization is 1.45D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63557 -0.00057 -0.00033 -0.00138 -0.00171 2.63386 R2 4.13226 0.00050 -0.00092 0.01061 0.00968 4.14194 R3 2.05475 -0.00014 0.00000 -0.00036 -0.00036 2.05439 R4 2.05472 -0.00020 0.00018 -0.00058 -0.00039 2.05433 R5 2.63557 -0.00057 -0.00033 -0.00138 -0.00171 2.63386 R6 2.06238 -0.00015 0.00021 -0.00039 -0.00018 2.06220 R7 4.13226 0.00050 -0.00092 0.01061 0.00968 4.14194 R8 2.05475 -0.00014 0.00000 -0.00036 -0.00036 2.05439 R9 2.05472 -0.00020 0.00018 -0.00058 -0.00039 2.05433 R10 2.63557 -0.00057 -0.00033 -0.00138 -0.00171 2.63386 R11 2.05472 -0.00020 0.00018 -0.00058 -0.00039 2.05433 R12 2.05475 -0.00014 0.00000 -0.00036 -0.00036 2.05439 R13 2.63557 -0.00057 -0.00033 -0.00138 -0.00171 2.63386 R14 2.06238 -0.00015 0.00021 -0.00039 -0.00018 2.06220 R15 2.05472 -0.00020 0.00018 -0.00058 -0.00039 2.05433 R16 2.05475 -0.00014 0.00000 -0.00036 -0.00036 2.05439 A1 1.81186 -0.00002 -0.00112 -0.00037 -0.00149 1.81037 A2 2.08828 -0.00009 -0.00012 -0.00051 -0.00063 2.08764 A3 2.07305 0.00007 0.00076 0.00031 0.00106 2.07410 A4 1.77753 0.00022 0.00145 0.00310 0.00455 1.78207 A5 1.58857 -0.00017 -0.00145 -0.00240 -0.00385 1.58471 A6 1.99474 0.00001 -0.00003 0.00000 -0.00002 1.99472 A7 2.12925 0.00020 0.00089 0.00108 0.00198 2.13123 A8 2.04453 -0.00009 -0.00006 -0.00032 -0.00038 2.04414 A9 2.04453 -0.00009 -0.00006 -0.00032 -0.00038 2.04414 A10 1.81186 -0.00002 -0.00112 -0.00037 -0.00149 1.81037 A11 2.08828 -0.00009 -0.00012 -0.00051 -0.00063 2.08764 A12 2.07305 0.00007 0.00076 0.00031 0.00106 2.07410 A13 1.77753 0.00022 0.00145 0.00310 0.00455 1.78207 A14 1.58857 -0.00017 -0.00145 -0.00240 -0.00385 1.58471 A15 1.99474 0.00001 -0.00003 0.00000 -0.00002 1.99472 A16 1.81186 -0.00002 -0.00112 -0.00037 -0.00149 1.81037 A17 1.58857 -0.00017 -0.00145 -0.00240 -0.00385 1.58471 A18 1.77753 0.00022 0.00145 0.00310 0.00455 1.78207 A19 2.07305 0.00007 0.00076 0.00031 0.00106 2.07410 A20 2.08828 -0.00009 -0.00012 -0.00051 -0.00063 2.08764 A21 1.99474 0.00001 -0.00003 0.00000 -0.00002 1.99472 A22 2.12925 0.00020 0.00089 0.00108 0.00198 2.13123 A23 2.04453 -0.00009 -0.00006 -0.00032 -0.00038 2.04414 A24 2.04453 -0.00009 -0.00006 -0.00032 -0.00038 2.04414 A25 1.81186 -0.00002 -0.00112 -0.00037 -0.00149 1.81037 A26 1.58857 -0.00017 -0.00145 -0.00240 -0.00385 1.58471 A27 1.77753 0.00022 0.00145 0.00310 0.00455 1.78207 A28 2.07305 0.00007 0.00076 0.00031 0.00106 2.07410 A29 2.08828 -0.00009 -0.00012 -0.00051 -0.00063 2.08764 A30 1.99474 0.00001 -0.00003 0.00000 -0.00002 1.99472 D1 1.11132 -0.00008 0.00187 0.00015 0.00202 1.11334 D2 -1.64005 -0.00012 -0.00033 -0.00103 -0.00137 -1.64142 D3 3.07532 0.00014 0.00282 0.00352 0.00634 3.08167 D4 0.32395 0.00009 0.00062 0.00234 0.00296 0.32691 D5 -0.61602 0.00012 0.00401 0.00313 0.00713 -0.60888 D6 2.91580 0.00007 0.00181 0.00194 0.00375 2.91954 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09460 -0.00002 -0.00017 0.00044 0.00026 -2.09434 D9 2.17982 -0.00002 0.00003 0.00066 0.00069 2.18050 D10 -2.17982 0.00002 -0.00003 -0.00066 -0.00069 -2.18050 D11 2.00876 0.00000 -0.00020 -0.00021 -0.00042 2.00834 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09460 0.00002 0.00017 -0.00044 -0.00026 2.09434 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00876 0.00000 0.00020 0.00021 0.00042 -2.00834 D16 -1.11132 0.00008 -0.00187 -0.00015 -0.00202 -1.11334 D17 -3.07532 -0.00014 -0.00282 -0.00352 -0.00634 -3.08167 D18 0.61602 -0.00012 -0.00401 -0.00313 -0.00713 0.60888 D19 1.64005 0.00012 0.00033 0.00103 0.00137 1.64142 D20 -0.32395 -0.00009 -0.00062 -0.00234 -0.00296 -0.32691 D21 -2.91580 -0.00007 -0.00181 -0.00194 -0.00375 -2.91954 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09460 0.00002 0.00017 -0.00044 -0.00026 2.09434 D24 -2.17982 0.00002 -0.00003 -0.00066 -0.00069 -2.18050 D25 2.17982 -0.00002 0.00003 0.00066 0.00069 2.18050 D26 -2.00876 0.00000 0.00020 0.00021 0.00042 -2.00834 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09460 -0.00002 -0.00017 0.00044 0.00026 -2.09434 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00876 0.00000 -0.00020 -0.00021 -0.00042 2.00834 D31 1.11132 -0.00008 0.00187 0.00015 0.00202 1.11334 D32 -1.64005 -0.00012 -0.00033 -0.00103 -0.00137 -1.64142 D33 -0.61602 0.00012 0.00401 0.00313 0.00713 -0.60888 D34 2.91580 0.00007 0.00181 0.00194 0.00375 2.91954 D35 3.07532 0.00014 0.00282 0.00352 0.00634 3.08167 D36 0.32395 0.00009 0.00062 0.00234 0.00296 0.32691 D37 -1.11132 0.00008 -0.00187 -0.00015 -0.00202 -1.11334 D38 0.61602 -0.00012 -0.00401 -0.00313 -0.00713 0.60888 D39 -3.07532 -0.00014 -0.00282 -0.00352 -0.00634 -3.08167 D40 1.64005 0.00012 0.00033 0.00103 0.00137 1.64142 D41 -2.91580 -0.00007 -0.00181 -0.00194 -0.00375 -2.91954 D42 -0.32395 -0.00009 -0.00062 -0.00234 -0.00296 -0.32691 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.013906 0.001800 NO RMS Displacement 0.003264 0.001200 NO Predicted change in Energy=-1.564534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095911 1.219679 0.176342 2 6 0 -1.426640 0.000000 -0.411558 3 6 0 -1.095911 -1.219679 0.176342 4 6 0 1.095911 -1.219679 0.176342 5 6 0 1.426640 0.000000 -0.411558 6 6 0 1.095911 1.219679 0.176342 7 1 0 -1.323894 2.146371 -0.344365 8 1 0 -1.611266 0.000000 -1.487094 9 1 0 1.611266 0.000000 -1.487094 10 1 0 1.111040 1.300464 1.260335 11 1 0 1.323894 2.146371 -0.344365 12 1 0 -1.111040 1.300464 1.260335 13 1 0 -1.323894 -2.146371 -0.344365 14 1 0 -1.111040 -1.300464 1.260335 15 1 0 1.111040 -1.300464 1.260335 16 1 0 1.323894 -2.146371 -0.344365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393781 0.000000 3 C 2.439358 1.393781 0.000000 4 C 3.279414 2.862955 2.191823 0.000000 5 C 2.862955 2.853280 2.862955 1.393781 0.000000 6 C 2.191823 2.862955 3.279414 2.439358 1.393781 7 H 1.087139 2.149879 3.413708 4.178144 3.489536 8 H 2.126083 1.091267 2.126083 3.403447 3.222678 9 H 3.403447 3.222678 3.403447 2.126083 1.091267 10 H 2.460122 3.305489 3.520908 2.743427 2.141503 11 H 2.642982 3.489536 4.178144 3.413708 2.149879 12 H 1.087104 2.141503 2.743427 3.520908 3.305489 13 H 3.413708 2.149879 1.087139 2.642982 3.489536 14 H 2.743427 2.141503 1.087104 2.460122 3.305489 15 H 3.520908 3.305489 2.460122 1.087104 2.141503 16 H 4.178144 3.489536 2.642982 1.087139 2.149879 6 7 8 9 10 6 C 0.000000 7 H 2.642982 0.000000 8 H 3.403447 2.448534 0.000000 9 H 2.126083 3.811549 3.222532 0.000000 10 H 1.087104 3.036367 4.080506 3.080552 0.000000 11 H 1.087139 2.647788 3.811549 2.448534 1.826452 12 H 2.460122 1.826452 3.080552 4.080506 2.222081 13 H 4.178144 4.292742 2.448534 3.811549 4.514935 14 H 3.520908 3.808023 3.080552 4.080506 3.420887 15 H 2.743427 4.514935 4.080506 3.080552 2.600928 16 H 3.413708 5.043651 3.811549 2.448534 3.808023 11 12 13 14 15 11 H 0.000000 12 H 3.036367 0.000000 13 H 5.043651 3.808023 0.000000 14 H 4.514935 2.600928 1.826452 0.000000 15 H 3.808023 3.420887 3.036367 2.222081 0.000000 16 H 4.292742 4.514935 2.647788 3.036367 1.826452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.219679 1.095911 0.176707 2 6 0 0.000000 1.426640 -0.411193 3 6 0 -1.219679 1.095911 0.176707 4 6 0 -1.219679 -1.095911 0.176707 5 6 0 0.000000 -1.426640 -0.411193 6 6 0 1.219679 -1.095911 0.176707 7 1 0 2.146371 1.323894 -0.344000 8 1 0 0.000000 1.611266 -1.486729 9 1 0 0.000000 -1.611266 -1.486729 10 1 0 1.300464 -1.111040 1.260700 11 1 0 2.146371 -1.323894 -0.344000 12 1 0 1.300464 1.111040 1.260700 13 1 0 -2.146371 1.323894 -0.344000 14 1 0 -1.300464 1.111040 1.260700 15 1 0 -1.300464 -1.111040 1.260700 16 1 0 -2.146371 -1.323894 -0.344000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454030 3.5928673 2.2912782 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4487347178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_631G2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543077881 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000587852 0.000149573 0.000105839 2 6 0.000204493 0.000000000 -0.000096471 3 6 -0.000587852 -0.000149573 0.000105839 4 6 0.000587852 -0.000149573 0.000105839 5 6 -0.000204493 0.000000000 -0.000096471 6 6 0.000587852 0.000149573 0.000105839 7 1 0.000063218 -0.000000460 -0.000011775 8 1 -0.000066969 0.000000000 0.000085161 9 1 0.000066969 0.000000000 0.000085161 10 1 -0.000068380 -0.000039523 -0.000088409 11 1 -0.000063218 -0.000000460 -0.000011775 12 1 0.000068380 -0.000039523 -0.000088409 13 1 0.000063218 0.000000460 -0.000011775 14 1 0.000068380 0.000039523 -0.000088409 15 1 -0.000068380 0.000039523 -0.000088409 16 1 -0.000063218 0.000000460 -0.000011775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587852 RMS 0.000189025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387492 RMS 0.000070748 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.99D-05 DEPred=-1.56D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 8.4853D-01 8.7372D-02 Trust test= 1.27D+00 RLast= 2.91D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00666 0.01515 0.01745 0.02463 0.02522 Eigenvalues --- 0.04369 0.04527 0.05477 0.05741 0.06268 Eigenvalues --- 0.06463 0.06703 0.06920 0.07022 0.07550 Eigenvalues --- 0.07928 0.08068 0.08319 0.08363 0.08633 Eigenvalues --- 0.08893 0.10089 0.12074 0.14940 0.14961 Eigenvalues --- 0.16025 0.19379 0.21872 0.36434 0.36493 Eigenvalues --- 0.36703 0.36703 0.36703 0.36739 0.36739 Eigenvalues --- 0.36739 0.36790 0.38550 0.43910 0.46539 Eigenvalues --- 0.48334 0.51245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.83355052D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40618 -0.44006 0.03388 Iteration 1 RMS(Cart)= 0.00202263 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63386 0.00008 -0.00066 0.00042 -0.00024 2.63362 R2 4.14194 0.00039 0.00403 0.00555 0.00958 4.15152 R3 2.05439 -0.00001 -0.00015 0.00011 -0.00003 2.05436 R4 2.05433 -0.00009 -0.00018 -0.00007 -0.00025 2.05408 R5 2.63386 0.00008 -0.00066 0.00042 -0.00024 2.63362 R6 2.06220 -0.00007 -0.00009 -0.00002 -0.00011 2.06209 R7 4.14194 0.00039 0.00403 0.00555 0.00958 4.15152 R8 2.05439 -0.00001 -0.00015 0.00011 -0.00003 2.05436 R9 2.05433 -0.00009 -0.00018 -0.00007 -0.00025 2.05408 R10 2.63386 0.00008 -0.00066 0.00042 -0.00024 2.63362 R11 2.05433 -0.00009 -0.00018 -0.00007 -0.00025 2.05408 R12 2.05439 -0.00001 -0.00015 0.00011 -0.00003 2.05436 R13 2.63386 0.00008 -0.00066 0.00042 -0.00024 2.63362 R14 2.06220 -0.00007 -0.00009 -0.00002 -0.00011 2.06209 R15 2.05433 -0.00009 -0.00018 -0.00007 -0.00025 2.05408 R16 2.05439 -0.00001 -0.00015 0.00011 -0.00003 2.05436 A1 1.81037 -0.00002 -0.00049 -0.00077 -0.00126 1.80911 A2 2.08764 0.00003 -0.00024 0.00052 0.00027 2.08792 A3 2.07410 0.00000 0.00035 0.00023 0.00058 2.07468 A4 1.78207 -0.00002 0.00170 -0.00037 0.00134 1.78341 A5 1.58471 -0.00004 -0.00142 -0.00114 -0.00256 1.58216 A6 1.99472 0.00002 -0.00001 0.00044 0.00043 1.99515 A7 2.13123 0.00006 0.00071 0.00077 0.00148 2.13271 A8 2.04414 -0.00002 -0.00015 0.00010 -0.00005 2.04409 A9 2.04414 -0.00002 -0.00015 0.00010 -0.00005 2.04409 A10 1.81037 -0.00002 -0.00049 -0.00077 -0.00126 1.80911 A11 2.08764 0.00003 -0.00024 0.00052 0.00027 2.08792 A12 2.07410 0.00000 0.00035 0.00023 0.00058 2.07468 A13 1.78207 -0.00002 0.00170 -0.00037 0.00134 1.78341 A14 1.58471 -0.00004 -0.00142 -0.00114 -0.00256 1.58216 A15 1.99472 0.00002 -0.00001 0.00044 0.00043 1.99515 A16 1.81037 -0.00002 -0.00049 -0.00077 -0.00126 1.80911 A17 1.58471 -0.00004 -0.00142 -0.00114 -0.00256 1.58216 A18 1.78207 -0.00002 0.00170 -0.00037 0.00134 1.78341 A19 2.07410 0.00000 0.00035 0.00023 0.00058 2.07468 A20 2.08764 0.00003 -0.00024 0.00052 0.00027 2.08792 A21 1.99472 0.00002 -0.00001 0.00044 0.00043 1.99515 A22 2.13123 0.00006 0.00071 0.00077 0.00148 2.13271 A23 2.04414 -0.00002 -0.00015 0.00010 -0.00005 2.04409 A24 2.04414 -0.00002 -0.00015 0.00010 -0.00005 2.04409 A25 1.81037 -0.00002 -0.00049 -0.00077 -0.00126 1.80911 A26 1.58471 -0.00004 -0.00142 -0.00114 -0.00256 1.58216 A27 1.78207 -0.00002 0.00170 -0.00037 0.00134 1.78341 A28 2.07410 0.00000 0.00035 0.00023 0.00058 2.07468 A29 2.08764 0.00003 -0.00024 0.00052 0.00027 2.08792 A30 1.99472 0.00002 -0.00001 0.00044 0.00043 1.99515 D1 1.11334 0.00000 0.00063 0.00121 0.00184 1.11518 D2 -1.64142 -0.00004 -0.00052 -0.00164 -0.00216 -1.64358 D3 3.08167 -0.00003 0.00229 0.00045 0.00275 3.08441 D4 0.32691 -0.00006 0.00114 -0.00239 -0.00125 0.32566 D5 -0.60888 0.00006 0.00249 0.00294 0.00544 -0.60345 D6 2.91954 0.00002 0.00134 0.00010 0.00144 2.92098 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09434 0.00002 0.00012 0.00021 0.00033 -2.09401 D9 2.18050 0.00001 0.00028 0.00008 0.00035 2.18086 D10 -2.18050 -0.00001 -0.00028 -0.00008 -0.00035 -2.18086 D11 2.00834 0.00000 -0.00015 0.00013 -0.00002 2.00832 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09434 -0.00002 -0.00012 -0.00021 -0.00033 2.09401 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00834 0.00000 0.00015 -0.00013 0.00002 -2.00832 D16 -1.11334 0.00000 -0.00063 -0.00121 -0.00184 -1.11518 D17 -3.08167 0.00003 -0.00229 -0.00045 -0.00275 -3.08441 D18 0.60888 -0.00006 -0.00249 -0.00294 -0.00544 0.60345 D19 1.64142 0.00004 0.00052 0.00164 0.00216 1.64358 D20 -0.32691 0.00006 -0.00114 0.00239 0.00125 -0.32566 D21 -2.91954 -0.00002 -0.00134 -0.00010 -0.00144 -2.92098 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09434 -0.00002 -0.00012 -0.00021 -0.00033 2.09401 D24 -2.18050 -0.00001 -0.00028 -0.00008 -0.00035 -2.18086 D25 2.18050 0.00001 0.00028 0.00008 0.00035 2.18086 D26 -2.00834 0.00000 0.00015 -0.00013 0.00002 -2.00832 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09434 0.00002 0.00012 0.00021 0.00033 -2.09401 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00834 0.00000 -0.00015 0.00013 -0.00002 2.00832 D31 1.11334 0.00000 0.00063 0.00121 0.00184 1.11518 D32 -1.64142 -0.00004 -0.00052 -0.00164 -0.00216 -1.64358 D33 -0.60888 0.00006 0.00249 0.00294 0.00544 -0.60345 D34 2.91954 0.00002 0.00134 0.00010 0.00144 2.92098 D35 3.08167 -0.00003 0.00229 0.00045 0.00275 3.08441 D36 0.32691 -0.00006 0.00114 -0.00239 -0.00125 0.32566 D37 -1.11334 0.00000 -0.00063 -0.00121 -0.00184 -1.11518 D38 0.60888 -0.00006 -0.00249 -0.00294 -0.00544 0.60345 D39 -3.08167 0.00003 -0.00229 -0.00045 -0.00275 -3.08441 D40 1.64142 0.00004 0.00052 0.00164 0.00216 1.64358 D41 -2.91954 -0.00002 -0.00134 -0.00010 -0.00144 -2.92098 D42 -0.32691 0.00006 -0.00114 0.00239 0.00125 -0.32566 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.007464 0.001800 NO RMS Displacement 0.002024 0.001200 NO Predicted change in Energy=-4.868449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098445 1.220064 0.176221 2 6 0 -1.427433 0.000000 -0.411552 3 6 0 -1.098445 -1.220064 0.176221 4 6 0 1.098445 -1.220064 0.176221 5 6 0 1.427433 0.000000 -0.411552 6 6 0 1.098445 1.220064 0.176221 7 1 0 -1.327844 2.146551 -0.344194 8 1 0 -1.613482 0.000000 -1.486784 9 1 0 1.613482 0.000000 -1.486784 10 1 0 1.110795 1.300710 1.260126 11 1 0 1.327844 2.146551 -0.344194 12 1 0 -1.110795 1.300710 1.260126 13 1 0 -1.327844 -2.146551 -0.344194 14 1 0 -1.110795 -1.300710 1.260126 15 1 0 1.110795 -1.300710 1.260126 16 1 0 1.327844 -2.146551 -0.344194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393652 0.000000 3 C 2.440128 1.393652 0.000000 4 C 3.283375 2.866024 2.196890 0.000000 5 C 2.866024 2.854867 2.866024 1.393652 0.000000 6 C 2.196890 2.866024 3.283375 2.440128 1.393652 7 H 1.087122 2.149916 3.414316 4.182321 3.493389 8 H 2.125889 1.091209 2.125889 3.407153 3.225413 9 H 3.407153 3.225413 3.407153 2.125889 1.091209 10 H 2.462132 3.305897 3.522767 2.743957 2.141638 11 H 2.648790 3.493389 4.182321 3.414316 2.149916 12 H 1.086971 2.141638 2.743957 3.522767 3.305897 13 H 3.414316 2.149916 1.087122 2.648790 3.493389 14 H 2.743957 2.141638 1.086971 2.462132 3.305897 15 H 3.522767 3.305897 2.462132 1.086971 2.141638 16 H 4.182321 3.493389 2.648790 1.087122 2.149916 6 7 8 9 10 6 C 0.000000 7 H 2.648790 0.000000 8 H 3.407153 2.448424 0.000000 9 H 2.125889 3.816358 3.226965 0.000000 10 H 1.086971 3.039119 4.081549 3.080593 0.000000 11 H 1.087122 2.655687 3.816358 2.448424 1.826582 12 H 2.462132 1.826582 3.080593 4.081549 2.221589 13 H 4.182321 4.293102 2.448424 3.816358 4.517124 14 H 3.522767 3.808485 3.080593 4.081549 3.420941 15 H 2.743957 4.517124 4.081549 3.080593 2.601419 16 H 3.414316 5.048109 3.816358 2.448424 3.808485 11 12 13 14 15 11 H 0.000000 12 H 3.039119 0.000000 13 H 5.048109 3.808485 0.000000 14 H 4.517124 2.601419 1.826582 0.000000 15 H 3.808485 3.420941 3.039119 2.221589 0.000000 16 H 4.293102 4.517124 2.655687 3.039119 1.826582 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.220064 1.098445 0.176638 2 6 0 0.000000 1.427433 -0.411136 3 6 0 -1.220064 1.098445 0.176638 4 6 0 -1.220064 -1.098445 0.176638 5 6 0 0.000000 -1.427433 -0.411136 6 6 0 1.220064 -1.098445 0.176638 7 1 0 2.146551 1.327844 -0.343778 8 1 0 0.000000 1.613482 -1.486367 9 1 0 0.000000 -1.613482 -1.486367 10 1 0 1.300710 -1.110795 1.260542 11 1 0 2.146551 -1.327844 -0.343778 12 1 0 1.300710 1.110795 1.260542 13 1 0 -2.146551 1.327844 -0.343778 14 1 0 -1.300710 1.110795 1.260542 15 1 0 -1.300710 -1.110795 1.260542 16 1 0 -2.146551 -1.327844 -0.343778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4436822 3.5834693 2.2868575 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3296587455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_631G2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543084977 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453876 0.000045499 0.000077171 2 6 0.000155316 0.000000000 -0.000074990 3 6 -0.000453876 -0.000045499 0.000077171 4 6 0.000453876 -0.000045499 0.000077171 5 6 -0.000155316 0.000000000 -0.000074990 6 6 0.000453876 0.000045499 0.000077171 7 1 0.000156447 -0.000003486 -0.000034794 8 1 -0.000076257 0.000000000 0.000050392 9 1 0.000076257 0.000000000 0.000050392 10 1 -0.000016176 -0.000039283 -0.000030079 11 1 -0.000156447 -0.000003486 -0.000034794 12 1 0.000016176 -0.000039283 -0.000030079 13 1 0.000156447 0.000003486 -0.000034794 14 1 0.000016176 0.000039283 -0.000030079 15 1 -0.000016176 0.000039283 -0.000030079 16 1 -0.000156447 0.000003486 -0.000034794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453876 RMS 0.000147617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241725 RMS 0.000055357 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.10D-06 DEPred=-4.87D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 8.4853D-01 6.1947D-02 Trust test= 1.46D+00 RLast= 2.06D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00666 0.01097 0.01516 0.02460 0.02483 Eigenvalues --- 0.04356 0.04530 0.05471 0.05900 0.06269 Eigenvalues --- 0.06475 0.06599 0.06702 0.06908 0.07484 Eigenvalues --- 0.07921 0.08065 0.08313 0.08363 0.08733 Eigenvalues --- 0.08900 0.10082 0.13246 0.14962 0.14982 Eigenvalues --- 0.16003 0.19375 0.22628 0.36434 0.36495 Eigenvalues --- 0.36703 0.36703 0.36703 0.36739 0.36739 Eigenvalues --- 0.36739 0.36814 0.38191 0.43919 0.46544 Eigenvalues --- 0.48340 0.50971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.16142329D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.09014 -1.27171 0.12224 0.05933 Iteration 1 RMS(Cart)= 0.00174469 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 ClnCor: largest displacement from symmetrization is 7.40D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63362 0.00000 0.00010 -0.00054 -0.00044 2.63318 R2 4.15152 0.00024 0.00884 0.00275 0.01159 4.16311 R3 2.05436 -0.00002 0.00003 -0.00014 -0.00011 2.05425 R4 2.05408 -0.00003 -0.00023 0.00005 -0.00019 2.05389 R5 2.63362 0.00000 0.00010 -0.00054 -0.00044 2.63318 R6 2.06209 -0.00004 -0.00012 0.00002 -0.00011 2.06198 R7 4.15152 0.00024 0.00884 0.00275 0.01159 4.16311 R8 2.05436 -0.00002 0.00003 -0.00014 -0.00011 2.05425 R9 2.05408 -0.00003 -0.00023 0.00005 -0.00019 2.05389 R10 2.63362 0.00000 0.00010 -0.00054 -0.00044 2.63318 R11 2.05408 -0.00003 -0.00023 0.00005 -0.00019 2.05389 R12 2.05436 -0.00002 0.00003 -0.00014 -0.00011 2.05425 R13 2.63362 0.00000 0.00010 -0.00054 -0.00044 2.63318 R14 2.06209 -0.00004 -0.00012 0.00002 -0.00011 2.06198 R15 2.05408 -0.00003 -0.00023 0.00005 -0.00019 2.05389 R16 2.05436 -0.00002 0.00003 -0.00014 -0.00011 2.05425 A1 1.80911 0.00000 -0.00091 -0.00053 -0.00144 1.80767 A2 2.08792 0.00005 0.00043 0.00015 0.00058 2.08849 A3 2.07468 -0.00002 0.00031 0.00040 0.00070 2.07538 A4 1.78341 -0.00011 0.00038 -0.00112 -0.00075 1.78266 A5 1.58216 0.00001 -0.00183 -0.00045 -0.00228 1.57987 A6 1.99515 0.00002 0.00048 0.00058 0.00106 1.99621 A7 2.13271 -0.00005 0.00109 -0.00010 0.00099 2.13370 A8 2.04409 0.00003 0.00002 0.00027 0.00029 2.04439 A9 2.04409 0.00003 0.00002 0.00027 0.00029 2.04439 A10 1.80911 0.00000 -0.00091 -0.00053 -0.00144 1.80767 A11 2.08792 0.00005 0.00043 0.00015 0.00058 2.08849 A12 2.07468 -0.00002 0.00031 0.00040 0.00070 2.07538 A13 1.78341 -0.00011 0.00038 -0.00112 -0.00075 1.78266 A14 1.58216 0.00001 -0.00183 -0.00045 -0.00228 1.57987 A15 1.99515 0.00002 0.00048 0.00058 0.00106 1.99621 A16 1.80911 0.00000 -0.00091 -0.00053 -0.00144 1.80767 A17 1.58216 0.00001 -0.00183 -0.00045 -0.00228 1.57987 A18 1.78341 -0.00011 0.00038 -0.00112 -0.00075 1.78266 A19 2.07468 -0.00002 0.00031 0.00040 0.00070 2.07538 A20 2.08792 0.00005 0.00043 0.00015 0.00058 2.08849 A21 1.99515 0.00002 0.00048 0.00058 0.00106 1.99621 A22 2.13271 -0.00005 0.00109 -0.00010 0.00099 2.13370 A23 2.04409 0.00003 0.00002 0.00027 0.00029 2.04439 A24 2.04409 0.00003 0.00002 0.00027 0.00029 2.04439 A25 1.80911 0.00000 -0.00091 -0.00053 -0.00144 1.80767 A26 1.58216 0.00001 -0.00183 -0.00045 -0.00228 1.57987 A27 1.78341 -0.00011 0.00038 -0.00112 -0.00075 1.78266 A28 2.07468 -0.00002 0.00031 0.00040 0.00070 2.07538 A29 2.08792 0.00005 0.00043 0.00015 0.00058 2.08849 A30 1.99515 0.00002 0.00048 0.00058 0.00106 1.99621 D1 1.11518 0.00003 0.00131 0.00120 0.00251 1.11768 D2 -1.64358 0.00001 -0.00205 -0.00018 -0.00223 -1.64581 D3 3.08441 -0.00008 0.00134 -0.00052 0.00082 3.08524 D4 0.32566 -0.00010 -0.00201 -0.00190 -0.00391 0.32174 D5 -0.60345 0.00003 0.00393 0.00192 0.00585 -0.59760 D6 2.92098 0.00001 0.00057 0.00054 0.00111 2.92209 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09401 0.00002 0.00034 -0.00020 0.00014 -2.09387 D9 2.18086 0.00000 0.00026 -0.00057 -0.00031 2.18055 D10 -2.18086 0.00000 -0.00026 0.00057 0.00031 -2.18055 D11 2.00832 0.00001 0.00009 0.00036 0.00045 2.00877 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09401 -0.00002 -0.00034 0.00020 -0.00014 2.09387 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00832 -0.00001 -0.00009 -0.00036 -0.00045 -2.00877 D16 -1.11518 -0.00003 -0.00131 -0.00120 -0.00251 -1.11768 D17 -3.08441 0.00008 -0.00134 0.00052 -0.00082 -3.08524 D18 0.60345 -0.00003 -0.00393 -0.00192 -0.00585 0.59760 D19 1.64358 -0.00001 0.00205 0.00018 0.00223 1.64581 D20 -0.32566 0.00010 0.00201 0.00190 0.00391 -0.32174 D21 -2.92098 -0.00001 -0.00057 -0.00054 -0.00111 -2.92209 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09401 -0.00002 -0.00034 0.00020 -0.00014 2.09387 D24 -2.18086 0.00000 -0.00026 0.00057 0.00031 -2.18055 D25 2.18086 0.00000 0.00026 -0.00057 -0.00031 2.18055 D26 -2.00832 -0.00001 -0.00009 -0.00036 -0.00045 -2.00877 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09401 0.00002 0.00034 -0.00020 0.00014 -2.09387 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00832 0.00001 0.00009 0.00036 0.00045 2.00877 D31 1.11518 0.00003 0.00131 0.00120 0.00251 1.11768 D32 -1.64358 0.00001 -0.00205 -0.00018 -0.00223 -1.64581 D33 -0.60345 0.00003 0.00393 0.00192 0.00585 -0.59760 D34 2.92098 0.00001 0.00057 0.00054 0.00111 2.92209 D35 3.08441 -0.00008 0.00134 -0.00052 0.00082 3.08524 D36 0.32566 -0.00010 -0.00201 -0.00190 -0.00391 0.32174 D37 -1.11518 -0.00003 -0.00131 -0.00120 -0.00251 -1.11768 D38 0.60345 -0.00003 -0.00393 -0.00192 -0.00585 0.59760 D39 -3.08441 0.00008 -0.00134 0.00052 -0.00082 -3.08524 D40 1.64358 -0.00001 0.00205 0.00018 0.00223 1.64581 D41 -2.92098 -0.00001 -0.00057 -0.00054 -0.00111 -2.92209 D42 -0.32566 0.00010 0.00201 0.00190 0.00391 -0.32174 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.005796 0.001800 NO RMS Displacement 0.001745 0.001200 NO Predicted change in Energy=-3.274185D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101512 1.220192 0.176318 2 6 0 -1.428493 0.000000 -0.411754 3 6 0 -1.101512 -1.220192 0.176318 4 6 0 1.101512 -1.220192 0.176318 5 6 0 1.428493 0.000000 -0.411754 6 6 0 1.101512 1.220192 0.176318 7 1 0 -1.330106 2.146698 -0.344294 8 1 0 -1.616017 0.000000 -1.486672 9 1 0 1.616017 0.000000 -1.486672 10 1 0 1.111378 1.300512 1.260174 11 1 0 1.330106 2.146698 -0.344294 12 1 0 -1.111378 1.300512 1.260174 13 1 0 -1.330106 -2.146698 -0.344294 14 1 0 -1.111378 -1.300512 1.260174 15 1 0 1.111378 -1.300512 1.260174 16 1 0 1.330106 -2.146698 -0.344294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393419 0.000000 3 C 2.440385 1.393419 0.000000 4 C 3.287673 2.869778 2.203025 0.000000 5 C 2.869778 2.856986 2.869778 1.393419 0.000000 6 C 2.203025 2.869778 3.287673 2.440385 1.393419 7 H 1.087062 2.150010 3.414563 4.185661 3.496102 8 H 2.125823 1.091153 2.125823 3.411652 3.228698 9 H 3.411652 3.228698 3.411652 2.125823 1.091153 10 H 2.465376 3.307207 3.524993 2.743864 2.141783 11 H 2.653718 3.496102 4.185661 3.414563 2.150010 12 H 1.086872 2.141783 2.743864 3.524993 3.307207 13 H 3.414563 2.150010 1.087062 2.653718 3.496102 14 H 2.743864 2.141783 1.086872 2.465376 3.307207 15 H 3.524993 3.307207 2.465376 1.086872 2.141783 16 H 4.185661 3.496102 2.653718 1.087062 2.150010 6 7 8 9 10 6 C 0.000000 7 H 2.653718 0.000000 8 H 3.411652 2.448486 0.000000 9 H 2.125823 3.820076 3.232034 0.000000 10 H 1.086872 3.041578 4.083525 3.080772 0.000000 11 H 1.087062 2.660212 3.820076 2.448486 1.827071 12 H 2.465376 1.827071 3.080772 4.083525 2.222757 13 H 4.185661 4.293395 2.448486 3.820076 4.518674 14 H 3.524993 3.808597 3.080772 4.083525 3.421399 15 H 2.743864 4.518674 4.083525 3.080772 2.601023 16 H 3.414563 5.050740 3.820076 2.448486 3.808597 11 12 13 14 15 11 H 0.000000 12 H 3.041578 0.000000 13 H 5.050740 3.808597 0.000000 14 H 4.518674 2.601023 1.827071 0.000000 15 H 3.808597 3.421399 3.041578 2.222757 0.000000 16 H 4.293395 4.518674 2.660212 3.041578 1.827071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.220192 1.101512 0.176736 2 6 0 0.000000 1.428493 -0.411336 3 6 0 -1.220192 1.101512 0.176736 4 6 0 -1.220192 -1.101512 0.176736 5 6 0 0.000000 -1.428493 -0.411336 6 6 0 1.220192 -1.101512 0.176736 7 1 0 2.146698 1.330106 -0.343876 8 1 0 0.000000 1.616017 -1.486254 9 1 0 0.000000 -1.616017 -1.486254 10 1 0 1.300512 -1.111378 1.260592 11 1 0 2.146698 -1.330106 -0.343876 12 1 0 1.300512 1.111378 1.260592 13 1 0 -2.146698 1.330106 -0.343876 14 1 0 -1.300512 1.111378 1.260592 15 1 0 -1.300512 -1.111378 1.260592 16 1 0 -2.146698 -1.330106 -0.343876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428517 3.5721162 2.2821275 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2005567364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_631G2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543090490 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230392 0.000009608 0.000024313 2 6 0.000104492 0.000000000 -0.000024857 3 6 -0.000230392 -0.000009608 0.000024313 4 6 0.000230392 -0.000009608 0.000024313 5 6 -0.000104492 0.000000000 -0.000024857 6 6 0.000230392 0.000009608 0.000024313 7 1 0.000144608 0.000008630 -0.000015966 8 1 -0.000030704 0.000000000 0.000017254 9 1 0.000030704 0.000000000 0.000017254 10 1 0.000011755 -0.000019306 -0.000004546 11 1 -0.000144608 0.000008630 -0.000015966 12 1 -0.000011755 -0.000019306 -0.000004546 13 1 0.000144608 -0.000008630 -0.000015966 14 1 -0.000011755 0.000019306 -0.000004546 15 1 0.000011755 0.000019306 -0.000004546 16 1 -0.000144608 -0.000008630 -0.000015966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230392 RMS 0.000082626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112485 RMS 0.000041279 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.51D-06 DEPred=-3.27D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 8.4853D-01 7.1192D-02 Trust test= 1.68D+00 RLast= 2.37D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00665 0.00846 0.01519 0.02376 0.02457 Eigenvalues --- 0.04347 0.04537 0.04867 0.05468 0.06264 Eigenvalues --- 0.06483 0.06696 0.06895 0.06920 0.07445 Eigenvalues --- 0.07919 0.08064 0.08309 0.08362 0.08902 Eigenvalues --- 0.09012 0.10068 0.12041 0.14986 0.15005 Eigenvalues --- 0.15978 0.19365 0.21951 0.36434 0.36480 Eigenvalues --- 0.36703 0.36703 0.36703 0.36739 0.36739 Eigenvalues --- 0.36739 0.36780 0.38153 0.43931 0.46548 Eigenvalues --- 0.48346 0.51170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.97167795D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.31671 -2.10958 0.65778 0.19306 -0.05796 Iteration 1 RMS(Cart)= 0.00100512 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 ClnCor: largest displacement from symmetrization is 1.93D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63318 -0.00001 -0.00021 -0.00008 -0.00029 2.63289 R2 4.16311 0.00006 0.00620 0.00043 0.00663 4.16974 R3 2.05425 -0.00002 -0.00008 -0.00006 -0.00014 2.05411 R4 2.05389 -0.00001 0.00004 -0.00014 -0.00011 2.05379 R5 2.63318 -0.00001 -0.00021 -0.00008 -0.00029 2.63289 R6 2.06198 -0.00001 0.00001 -0.00010 -0.00009 2.06189 R7 4.16311 0.00006 0.00620 0.00043 0.00663 4.16974 R8 2.05425 -0.00002 -0.00008 -0.00006 -0.00014 2.05411 R9 2.05389 -0.00001 0.00004 -0.00014 -0.00011 2.05379 R10 2.63318 -0.00001 -0.00021 -0.00008 -0.00029 2.63289 R11 2.05389 -0.00001 0.00004 -0.00014 -0.00011 2.05379 R12 2.05425 -0.00002 -0.00008 -0.00006 -0.00014 2.05411 R13 2.63318 -0.00001 -0.00021 -0.00008 -0.00029 2.63289 R14 2.06198 -0.00001 0.00001 -0.00010 -0.00009 2.06189 R15 2.05389 -0.00001 0.00004 -0.00014 -0.00011 2.05379 R16 2.05425 -0.00002 -0.00008 -0.00006 -0.00014 2.05411 A1 1.80767 -0.00001 -0.00089 -0.00022 -0.00111 1.80656 A2 2.08849 0.00006 0.00061 0.00032 0.00092 2.08941 A3 2.07538 -0.00002 0.00045 -0.00002 0.00043 2.07582 A4 1.78266 -0.00011 -0.00241 -0.00030 -0.00271 1.77996 A5 1.57987 0.00004 -0.00071 0.00017 -0.00054 1.57933 A6 1.99621 0.00000 0.00105 -0.00012 0.00092 1.99712 A7 2.13370 -0.00004 0.00002 0.00028 0.00030 2.13399 A8 2.04439 0.00002 0.00047 -0.00019 0.00028 2.04466 A9 2.04439 0.00002 0.00047 -0.00019 0.00028 2.04466 A10 1.80767 -0.00001 -0.00089 -0.00022 -0.00111 1.80656 A11 2.08849 0.00006 0.00061 0.00032 0.00092 2.08941 A12 2.07538 -0.00002 0.00045 -0.00002 0.00043 2.07582 A13 1.78266 -0.00011 -0.00241 -0.00030 -0.00271 1.77996 A14 1.57987 0.00004 -0.00071 0.00017 -0.00054 1.57933 A15 1.99621 0.00000 0.00105 -0.00012 0.00092 1.99712 A16 1.80767 -0.00001 -0.00089 -0.00022 -0.00111 1.80656 A17 1.57987 0.00004 -0.00071 0.00017 -0.00054 1.57933 A18 1.78266 -0.00011 -0.00241 -0.00030 -0.00271 1.77996 A19 2.07538 -0.00002 0.00045 -0.00002 0.00043 2.07582 A20 2.08849 0.00006 0.00061 0.00032 0.00092 2.08941 A21 1.99621 0.00000 0.00105 -0.00012 0.00092 1.99712 A22 2.13370 -0.00004 0.00002 0.00028 0.00030 2.13399 A23 2.04439 0.00002 0.00047 -0.00019 0.00028 2.04466 A24 2.04439 0.00002 0.00047 -0.00019 0.00028 2.04466 A25 1.80767 -0.00001 -0.00089 -0.00022 -0.00111 1.80656 A26 1.57987 0.00004 -0.00071 0.00017 -0.00054 1.57933 A27 1.78266 -0.00011 -0.00241 -0.00030 -0.00271 1.77996 A28 2.07538 -0.00002 0.00045 -0.00002 0.00043 2.07582 A29 2.08849 0.00006 0.00061 0.00032 0.00092 2.08941 A30 1.99621 0.00000 0.00105 -0.00012 0.00092 1.99712 D1 1.11768 0.00005 0.00189 0.00031 0.00220 1.11988 D2 -1.64581 0.00004 -0.00110 0.00068 -0.00041 -1.64622 D3 3.08524 -0.00007 -0.00146 -0.00007 -0.00154 3.08370 D4 0.32174 -0.00008 -0.00445 0.00030 -0.00415 0.31759 D5 -0.59760 0.00001 0.00311 0.00024 0.00336 -0.59424 D6 2.92209 0.00001 0.00012 0.00062 0.00075 2.92283 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09387 0.00001 -0.00014 0.00001 -0.00013 -2.09400 D9 2.18055 0.00001 -0.00078 0.00012 -0.00065 2.17990 D10 -2.18055 -0.00001 0.00078 -0.00012 0.00065 -2.17990 D11 2.00877 0.00000 0.00063 -0.00012 0.00052 2.00928 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09387 -0.00001 0.00014 -0.00001 0.00013 2.09400 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00877 0.00000 -0.00063 0.00012 -0.00052 -2.00928 D16 -1.11768 -0.00005 -0.00189 -0.00031 -0.00220 -1.11988 D17 -3.08524 0.00007 0.00146 0.00007 0.00154 -3.08370 D18 0.59760 -0.00001 -0.00311 -0.00024 -0.00336 0.59424 D19 1.64581 -0.00004 0.00110 -0.00068 0.00041 1.64622 D20 -0.32174 0.00008 0.00445 -0.00030 0.00415 -0.31759 D21 -2.92209 -0.00001 -0.00012 -0.00062 -0.00075 -2.92283 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09387 -0.00001 0.00014 -0.00001 0.00013 2.09400 D24 -2.18055 -0.00001 0.00078 -0.00012 0.00065 -2.17990 D25 2.18055 0.00001 -0.00078 0.00012 -0.00065 2.17990 D26 -2.00877 0.00000 -0.00063 0.00012 -0.00052 -2.00928 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09387 0.00001 -0.00014 0.00001 -0.00013 -2.09400 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00877 0.00000 0.00063 -0.00012 0.00052 2.00928 D31 1.11768 0.00005 0.00189 0.00031 0.00220 1.11988 D32 -1.64581 0.00004 -0.00110 0.00068 -0.00041 -1.64622 D33 -0.59760 0.00001 0.00311 0.00024 0.00336 -0.59424 D34 2.92209 0.00001 0.00012 0.00062 0.00075 2.92283 D35 3.08524 -0.00007 -0.00146 -0.00007 -0.00154 3.08370 D36 0.32174 -0.00008 -0.00445 0.00030 -0.00415 0.31759 D37 -1.11768 -0.00005 -0.00189 -0.00031 -0.00220 -1.11988 D38 0.59760 -0.00001 -0.00311 -0.00024 -0.00336 0.59424 D39 -3.08524 0.00007 0.00146 0.00007 0.00154 -3.08370 D40 1.64581 -0.00004 0.00110 -0.00068 0.00041 1.64622 D41 -2.92209 -0.00001 -0.00012 -0.00062 -0.00075 -2.92283 D42 -0.32174 0.00008 0.00445 -0.00030 0.00415 -0.31759 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.003316 0.001800 NO RMS Displacement 0.001005 0.001200 YES Predicted change in Energy=-1.016738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103267 1.220156 0.176590 2 6 0 -1.428708 0.000000 -0.412045 3 6 0 -1.103267 -1.220156 0.176590 4 6 0 1.103267 -1.220156 0.176590 5 6 0 1.428708 0.000000 -0.412045 6 6 0 1.103267 1.220156 0.176590 7 1 0 -1.328967 2.146998 -0.344533 8 1 0 -1.616148 0.000000 -1.486927 9 1 0 1.616148 0.000000 -1.486927 10 1 0 1.112546 1.300197 1.260415 11 1 0 1.328967 2.146998 -0.344533 12 1 0 -1.112546 1.300197 1.260415 13 1 0 -1.328967 -2.146998 -0.344533 14 1 0 -1.112546 -1.300197 1.260415 15 1 0 1.112546 -1.300197 1.260415 16 1 0 1.328967 -2.146998 -0.344533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393264 0.000000 3 C 2.440313 1.393264 0.000000 4 C 3.289972 2.871615 2.206534 0.000000 5 C 2.871615 2.857417 2.871615 1.393264 0.000000 6 C 2.206534 2.871615 3.289972 2.440313 1.393264 7 H 1.086988 2.150373 3.414709 4.186294 3.495559 8 H 2.125821 1.091103 2.125821 3.413398 3.229013 9 H 3.413398 3.229013 3.413398 2.125821 1.091103 10 H 2.467977 3.308414 3.526568 2.743528 2.141866 11 H 2.654499 3.495559 4.186294 3.414709 2.150373 12 H 1.086816 2.141866 2.743528 3.526568 3.308414 13 H 3.414709 2.150373 1.086988 2.654499 3.495559 14 H 2.743528 2.141866 1.086816 2.467977 3.308414 15 H 3.526568 3.308414 2.467977 1.086816 2.141866 16 H 4.186294 3.495559 2.654499 1.086988 2.150373 6 7 8 9 10 6 C 0.000000 7 H 2.654499 0.000000 8 H 3.413398 2.448905 0.000000 9 H 2.125821 3.819472 3.232296 0.000000 10 H 1.086816 3.042024 4.084626 3.080912 0.000000 11 H 1.086988 2.657934 3.819472 2.448905 1.827503 12 H 2.467977 1.827503 3.080912 4.084626 2.225091 13 H 4.186294 4.293995 2.448905 3.819472 4.518848 14 H 3.526568 3.808654 3.080912 4.084626 3.422438 15 H 2.743528 4.518848 4.084626 3.080912 2.600394 16 H 3.414709 5.050050 3.819472 2.448905 3.808654 11 12 13 14 15 11 H 0.000000 12 H 3.042024 0.000000 13 H 5.050050 3.808654 0.000000 14 H 4.518848 2.600394 1.827503 0.000000 15 H 3.808654 3.422438 3.042024 2.225091 0.000000 16 H 4.293995 4.518848 2.657934 3.042024 1.827503 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.220156 1.103267 0.176953 2 6 0 0.000000 1.428708 -0.411681 3 6 0 -1.220156 1.103267 0.176953 4 6 0 -1.220156 -1.103267 0.176953 5 6 0 0.000000 -1.428708 -0.411681 6 6 0 1.220156 -1.103267 0.176953 7 1 0 2.146998 1.328967 -0.344169 8 1 0 0.000000 1.616148 -1.486564 9 1 0 0.000000 -1.616148 -1.486564 10 1 0 1.300197 -1.112546 1.260778 11 1 0 2.146998 -1.328967 -0.344169 12 1 0 1.300197 1.112546 1.260778 13 1 0 -2.146998 1.328967 -0.344169 14 1 0 -1.300197 1.112546 1.260778 15 1 0 -1.300197 -1.112546 1.260778 16 1 0 -2.146998 -1.328967 -0.344169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423543 3.5667050 2.2800968 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1417036662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_631G2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543092966 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024523 -0.000021706 -0.000025941 2 6 0.000008178 0.000000000 0.000030412 3 6 -0.000024523 0.000021706 -0.000025941 4 6 0.000024523 0.000021706 -0.000025941 5 6 -0.000008178 0.000000000 0.000030412 6 6 0.000024523 -0.000021706 -0.000025941 7 1 0.000018379 0.000004636 0.000005232 8 1 0.000021058 0.000000000 -0.000015203 9 1 -0.000021058 0.000000000 -0.000015203 10 1 0.000007163 0.000004705 0.000013104 11 1 -0.000018379 0.000004636 0.000005232 12 1 -0.000007163 0.000004705 0.000013104 13 1 0.000018379 -0.000004636 0.000005232 14 1 -0.000007163 -0.000004705 0.000013104 15 1 0.000007163 -0.000004705 0.000013104 16 1 -0.000018379 -0.000004636 0.000005232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030412 RMS 0.000016357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020738 RMS 0.000010454 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.48D-06 DEPred=-1.02D-06 R= 2.44D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 8.4853D-01 5.0224D-02 Trust test= 2.44D+00 RLast= 1.67D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00664 0.00866 0.01521 0.02377 0.02456 Eigenvalues --- 0.03636 0.04346 0.04546 0.05470 0.06256 Eigenvalues --- 0.06483 0.06688 0.06886 0.06966 0.07353 Eigenvalues --- 0.07926 0.08065 0.08309 0.08359 0.08863 Eigenvalues --- 0.08896 0.09550 0.10054 0.14999 0.15017 Eigenvalues --- 0.15960 0.19354 0.22026 0.36434 0.36495 Eigenvalues --- 0.36703 0.36703 0.36703 0.36739 0.36739 Eigenvalues --- 0.36739 0.36778 0.39714 0.43935 0.46550 Eigenvalues --- 0.48350 0.51478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.26799054D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37902 -0.68566 0.38895 -0.03190 -0.05042 Iteration 1 RMS(Cart)= 0.00032414 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000063 ClnCor: largest displacement from symmetrization is 7.76D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 -0.00002 -0.00008 0.00001 -0.00007 2.63282 R2 4.16974 0.00000 0.00024 0.00025 0.00048 4.17023 R3 2.05411 0.00000 -0.00004 0.00002 -0.00002 2.05409 R4 2.05379 0.00001 -0.00002 0.00006 0.00003 2.05382 R5 2.63289 -0.00002 -0.00008 0.00001 -0.00007 2.63282 R6 2.06189 0.00001 -0.00002 0.00005 0.00003 2.06192 R7 4.16974 0.00000 0.00024 0.00025 0.00048 4.17023 R8 2.05411 0.00000 -0.00004 0.00002 -0.00002 2.05409 R9 2.05379 0.00001 -0.00002 0.00006 0.00003 2.05382 R10 2.63289 -0.00002 -0.00008 0.00001 -0.00007 2.63282 R11 2.05379 0.00001 -0.00002 0.00006 0.00003 2.05382 R12 2.05411 0.00000 -0.00004 0.00002 -0.00002 2.05409 R13 2.63289 -0.00002 -0.00008 0.00001 -0.00007 2.63282 R14 2.06189 0.00001 -0.00002 0.00005 0.00003 2.06192 R15 2.05379 0.00001 -0.00002 0.00006 0.00003 2.05382 R16 2.05411 0.00000 -0.00004 0.00002 -0.00002 2.05409 A1 1.80656 -0.00001 -0.00016 -0.00004 -0.00019 1.80636 A2 2.08941 0.00001 0.00016 0.00000 0.00016 2.08957 A3 2.07582 0.00000 0.00005 0.00003 0.00008 2.07589 A4 1.77996 -0.00002 -0.00046 -0.00003 -0.00049 1.77946 A5 1.57933 0.00002 0.00009 0.00010 0.00019 1.57952 A6 1.99712 -0.00001 0.00006 -0.00004 0.00003 1.99715 A7 2.13399 0.00001 0.00003 -0.00001 0.00002 2.13401 A8 2.04466 0.00000 -0.00001 -0.00003 -0.00004 2.04463 A9 2.04466 0.00000 -0.00001 -0.00003 -0.00004 2.04463 A10 1.80656 -0.00001 -0.00016 -0.00004 -0.00019 1.80636 A11 2.08941 0.00001 0.00016 0.00000 0.00016 2.08957 A12 2.07582 0.00000 0.00005 0.00003 0.00008 2.07589 A13 1.77996 -0.00002 -0.00046 -0.00003 -0.00049 1.77946 A14 1.57933 0.00002 0.00009 0.00010 0.00019 1.57952 A15 1.99712 -0.00001 0.00006 -0.00004 0.00003 1.99715 A16 1.80656 -0.00001 -0.00016 -0.00004 -0.00019 1.80636 A17 1.57933 0.00002 0.00009 0.00010 0.00019 1.57952 A18 1.77996 -0.00002 -0.00046 -0.00003 -0.00049 1.77946 A19 2.07582 0.00000 0.00005 0.00003 0.00008 2.07589 A20 2.08941 0.00001 0.00016 0.00000 0.00016 2.08957 A21 1.99712 -0.00001 0.00006 -0.00004 0.00003 1.99715 A22 2.13399 0.00001 0.00003 -0.00001 0.00002 2.13401 A23 2.04466 0.00000 -0.00001 -0.00003 -0.00004 2.04463 A24 2.04466 0.00000 -0.00001 -0.00003 -0.00004 2.04463 A25 1.80656 -0.00001 -0.00016 -0.00004 -0.00019 1.80636 A26 1.57933 0.00002 0.00009 0.00010 0.00019 1.57952 A27 1.77996 -0.00002 -0.00046 -0.00003 -0.00049 1.77946 A28 2.07582 0.00000 0.00005 0.00003 0.00008 2.07589 A29 2.08941 0.00001 0.00016 0.00000 0.00016 2.08957 A30 1.99712 -0.00001 0.00006 -0.00004 0.00003 1.99715 D1 1.11988 0.00002 0.00032 0.00009 0.00040 1.12029 D2 -1.64622 0.00002 0.00028 0.00031 0.00060 -1.64563 D3 3.08370 -0.00001 -0.00029 0.00002 -0.00027 3.08343 D4 0.31759 0.00000 -0.00033 0.00025 -0.00008 0.31751 D5 -0.59424 0.00000 0.00029 -0.00002 0.00027 -0.59398 D6 2.92283 0.00000 0.00025 0.00021 0.00046 2.92329 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09400 0.00000 -0.00005 -0.00005 -0.00010 -2.09411 D9 2.17990 0.00000 -0.00009 -0.00003 -0.00012 2.17978 D10 -2.17990 0.00000 0.00009 0.00003 0.00012 -2.17978 D11 2.00928 0.00000 0.00003 -0.00002 0.00002 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09400 0.00000 0.00005 0.00005 0.00010 2.09411 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00928 0.00000 -0.00003 0.00002 -0.00002 -2.00930 D16 -1.11988 -0.00002 -0.00032 -0.00009 -0.00040 -1.12029 D17 -3.08370 0.00001 0.00029 -0.00002 0.00027 -3.08343 D18 0.59424 0.00000 -0.00029 0.00002 -0.00027 0.59398 D19 1.64622 -0.00002 -0.00028 -0.00031 -0.00060 1.64563 D20 -0.31759 0.00000 0.00033 -0.00025 0.00008 -0.31751 D21 -2.92283 0.00000 -0.00025 -0.00021 -0.00046 -2.92329 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09400 0.00000 0.00005 0.00005 0.00010 2.09411 D24 -2.17990 0.00000 0.00009 0.00003 0.00012 -2.17978 D25 2.17990 0.00000 -0.00009 -0.00003 -0.00012 2.17978 D26 -2.00928 0.00000 -0.00003 0.00002 -0.00002 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09400 0.00000 -0.00005 -0.00005 -0.00010 -2.09411 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00928 0.00000 0.00003 -0.00002 0.00002 2.00930 D31 1.11988 0.00002 0.00032 0.00009 0.00040 1.12029 D32 -1.64622 0.00002 0.00028 0.00031 0.00060 -1.64563 D33 -0.59424 0.00000 0.00029 -0.00002 0.00027 -0.59398 D34 2.92283 0.00000 0.00025 0.00021 0.00046 2.92329 D35 3.08370 -0.00001 -0.00029 0.00002 -0.00027 3.08343 D36 0.31759 0.00000 -0.00033 0.00025 -0.00008 0.31751 D37 -1.11988 -0.00002 -0.00032 -0.00009 -0.00040 -1.12029 D38 0.59424 0.00000 -0.00029 0.00002 -0.00027 0.59398 D39 -3.08370 0.00001 0.00029 -0.00002 0.00027 -3.08343 D40 1.64622 -0.00002 -0.00028 -0.00031 -0.00060 1.64563 D41 -2.92283 0.00000 -0.00025 -0.00021 -0.00046 -2.92329 D42 -0.31759 0.00000 0.00033 -0.00025 0.00008 -0.31751 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001509 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-6.224427D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2065 -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) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2065 -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) 1.3933 -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) 1.3933 -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) 103.5081 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7146 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9356 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.984 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.4892 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4268 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2687 -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) 103.5081 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7146 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9356 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.984 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.4892 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4268 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5081 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.4892 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.984 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9356 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7146 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4268 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2687 -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) 103.5081 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.4892 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.984 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9356 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7146 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4268 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1645 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.3217 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.683 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.1968 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0477 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4661 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9775 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.899 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.899 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1235 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9775 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1235 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1645 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.683 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0477 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.3217 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.1968 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.4661 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9775 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.899 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.899 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1235 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9775 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1235 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1645 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.3217 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0477 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.4661 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.683 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.1968 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1645 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0477 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.683 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.3217 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.4661 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.1968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103267 1.220156 0.176590 2 6 0 -1.428708 0.000000 -0.412045 3 6 0 -1.103267 -1.220156 0.176590 4 6 0 1.103267 -1.220156 0.176590 5 6 0 1.428708 0.000000 -0.412045 6 6 0 1.103267 1.220156 0.176590 7 1 0 -1.328967 2.146998 -0.344533 8 1 0 -1.616148 0.000000 -1.486927 9 1 0 1.616148 0.000000 -1.486927 10 1 0 1.112546 1.300197 1.260415 11 1 0 1.328967 2.146998 -0.344533 12 1 0 -1.112546 1.300197 1.260415 13 1 0 -1.328967 -2.146998 -0.344533 14 1 0 -1.112546 -1.300197 1.260415 15 1 0 1.112546 -1.300197 1.260415 16 1 0 1.328967 -2.146998 -0.344533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393264 0.000000 3 C 2.440313 1.393264 0.000000 4 C 3.289972 2.871615 2.206534 0.000000 5 C 2.871615 2.857417 2.871615 1.393264 0.000000 6 C 2.206534 2.871615 3.289972 2.440313 1.393264 7 H 1.086988 2.150373 3.414709 4.186294 3.495559 8 H 2.125821 1.091103 2.125821 3.413398 3.229013 9 H 3.413398 3.229013 3.413398 2.125821 1.091103 10 H 2.467977 3.308414 3.526568 2.743528 2.141866 11 H 2.654499 3.495559 4.186294 3.414709 2.150373 12 H 1.086816 2.141866 2.743528 3.526568 3.308414 13 H 3.414709 2.150373 1.086988 2.654499 3.495559 14 H 2.743528 2.141866 1.086816 2.467977 3.308414 15 H 3.526568 3.308414 2.467977 1.086816 2.141866 16 H 4.186294 3.495559 2.654499 1.086988 2.150373 6 7 8 9 10 6 C 0.000000 7 H 2.654499 0.000000 8 H 3.413398 2.448905 0.000000 9 H 2.125821 3.819472 3.232296 0.000000 10 H 1.086816 3.042024 4.084626 3.080912 0.000000 11 H 1.086988 2.657934 3.819472 2.448905 1.827503 12 H 2.467977 1.827503 3.080912 4.084626 2.225091 13 H 4.186294 4.293995 2.448905 3.819472 4.518848 14 H 3.526568 3.808654 3.080912 4.084626 3.422438 15 H 2.743528 4.518848 4.084626 3.080912 2.600394 16 H 3.414709 5.050050 3.819472 2.448905 3.808654 11 12 13 14 15 11 H 0.000000 12 H 3.042024 0.000000 13 H 5.050050 3.808654 0.000000 14 H 4.518848 2.600394 1.827503 0.000000 15 H 3.808654 3.422438 3.042024 2.225091 0.000000 16 H 4.293995 4.518848 2.657934 3.042024 1.827503 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.220156 1.103267 0.176953 2 6 0 0.000000 1.428708 -0.411681 3 6 0 -1.220156 1.103267 0.176953 4 6 0 -1.220156 -1.103267 0.176953 5 6 0 0.000000 -1.428708 -0.411681 6 6 0 1.220156 -1.103267 0.176953 7 1 0 2.146998 1.328967 -0.344169 8 1 0 0.000000 1.616148 -1.486564 9 1 0 0.000000 -1.616148 -1.486564 10 1 0 1.300197 -1.112546 1.260778 11 1 0 2.146998 -1.328967 -0.344169 12 1 0 1.300197 1.112546 1.260778 13 1 0 -2.146998 1.328967 -0.344169 14 1 0 -1.300197 1.112546 1.260778 15 1 0 -1.300197 -1.112546 1.260778 16 1 0 -2.146998 -1.328967 -0.344169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423543 3.5667050 2.2800968 ********************************************************************** 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 -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79548 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47613 -0.44913 -0.43521 Alpha occ. eigenvalues -- -0.39883 -0.37904 -0.36758 -0.35433 -0.34034 Alpha occ. eigenvalues -- -0.33399 -0.22867 -0.21275 Alpha virt. eigenvalues -- 0.00176 0.00841 0.09665 0.11582 0.12930 Alpha virt. eigenvalues -- 0.13495 0.14029 0.17730 0.18747 0.19112 Alpha virt. eigenvalues -- 0.19578 0.23223 0.23471 0.26875 0.32840 Alpha virt. eigenvalues -- 0.36269 0.40851 0.48517 0.49956 0.54642 Alpha virt. eigenvalues -- 0.55109 0.55848 0.58267 0.60945 0.62011 Alpha virt. eigenvalues -- 0.64536 0.64811 0.67156 0.70474 0.72820 Alpha virt. eigenvalues -- 0.78199 0.79552 0.83967 0.85405 0.87103 Alpha virt. eigenvalues -- 0.87704 0.88167 0.89972 0.91141 0.92632 Alpha virt. eigenvalues -- 0.94173 0.95472 0.98041 1.01385 1.09306 Alpha virt. eigenvalues -- 1.13660 1.21508 1.21832 1.27810 1.42536 Alpha virt. eigenvalues -- 1.52987 1.53097 1.53221 1.60676 1.64488 Alpha virt. eigenvalues -- 1.73587 1.78194 1.81275 1.86676 1.89416 Alpha virt. eigenvalues -- 1.96343 2.01958 2.05465 2.05796 2.06421 Alpha virt. eigenvalues -- 2.07102 2.13697 2.17970 2.25893 2.25981 Alpha virt. eigenvalues -- 2.30123 2.31340 2.35453 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56672 2.58139 2.76018 2.81147 2.85085 Alpha virt. eigenvalues -- 2.89326 4.11755 4.27092 4.29058 4.38713 Alpha virt. eigenvalues -- 4.42739 4.53539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092586 0.566514 -0.042811 -0.021181 -0.023304 0.107737 2 C 0.566514 4.723838 0.566514 -0.023304 -0.041535 -0.023304 3 C -0.042811 0.566514 5.092586 0.107737 -0.023304 -0.021181 4 C -0.021181 -0.023304 0.107737 5.092586 0.566514 -0.042811 5 C -0.023304 -0.041535 -0.023304 0.566514 4.723838 0.566514 6 C 0.107737 -0.023304 -0.021181 -0.042811 0.566514 5.092586 7 H 0.364831 -0.025873 0.005212 0.000207 0.000376 -0.007171 8 H -0.054234 0.377107 -0.054234 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054234 0.377107 -0.054234 10 H -0.013135 -0.001344 0.001184 -0.008937 -0.035406 0.370477 11 H -0.007171 0.000376 0.000207 0.005212 -0.025873 0.364831 12 H 0.370477 -0.035406 -0.008937 0.001184 -0.001344 -0.013135 13 H 0.005212 -0.025873 0.364831 -0.007171 0.000376 0.000207 14 H -0.008937 -0.035406 0.370477 -0.013135 -0.001344 0.001184 15 H 0.001184 -0.001344 -0.013135 0.370477 -0.035406 -0.008937 16 H 0.000207 0.000376 -0.007171 0.364831 -0.025873 0.005212 7 8 9 10 11 12 1 C 0.364831 -0.054234 0.000339 -0.013135 -0.007171 0.370477 2 C -0.025873 0.377107 -0.001128 -0.001344 0.000376 -0.035406 3 C 0.005212 -0.054234 0.000339 0.001184 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054234 -0.008937 0.005212 0.001184 5 C 0.000376 -0.001128 0.377107 -0.035406 -0.025873 -0.001344 6 C -0.007171 0.000339 -0.054234 0.370477 0.364831 -0.013135 7 H 0.567535 -0.007040 0.000054 0.000863 -0.001471 -0.041536 8 H -0.007040 0.617622 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617622 0.005751 -0.007040 -0.000052 10 H 0.000863 -0.000052 0.005751 0.575649 -0.041536 -0.003870 11 H -0.001471 0.000054 -0.007040 -0.041536 0.567535 0.000863 12 H -0.041536 0.005751 -0.000052 -0.003870 0.000863 0.575649 13 H -0.000208 -0.007040 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005751 0.004999 -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 -0.008937 0.001184 0.000207 2 C -0.025873 -0.035406 -0.001344 0.000376 3 C 0.364831 0.370477 -0.013135 -0.007171 4 C -0.007171 -0.013135 0.370477 0.364831 5 C 0.000376 -0.001344 -0.035406 -0.025873 6 C 0.000207 0.001184 -0.008937 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007040 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007040 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567535 -0.041536 0.000863 -0.001471 14 H -0.041536 0.575649 -0.003870 0.000863 15 H 0.000863 -0.003870 0.575649 -0.041536 16 H -0.001471 0.000863 -0.041536 0.567535 Mulliken charges: 1 1 C -0.338313 2 C -0.020210 3 C -0.338313 4 C -0.338313 5 C -0.020210 6 C -0.338313 7 H 0.144286 8 H 0.117075 9 H 0.117075 10 H 0.145595 11 H 0.144286 12 H 0.145595 13 H 0.144286 14 H 0.145595 15 H 0.145595 16 H 0.144286 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048433 2 C 0.096865 3 C -0.048433 4 C -0.048433 5 C 0.096865 6 C -0.048433 Electronic spatial extent (au): = 605.5765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0615 Tot= 0.0615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5702 YY= -42.4786 ZZ= -35.6125 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3169 YY= -4.5915 ZZ= 2.2746 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2159 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5443 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5422 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1390 YYYY= -436.1747 ZZZZ= -94.8138 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4730 XXZZ= -70.2645 YYZZ= -79.0184 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251417036662D+02 E-N=-9.924309061844D+02 KE= 2.321693957327D+02 Symmetry A1 KE= 7.471344250194D+01 Symmetry A2 KE= 3.981795503000D+01 Symmetry B1 KE= 4.133573634423D+01 Symmetry B2 KE= 7.630226185649D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d)|C6H10|JOH13|08-Dec -2015|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required|| 0,1|C,-1.1032669753,1.220156328,0.1765895042|C,-1.4287083385,0.,-0.412 0446086|C,-1.1032669753,-1.220156328,0.1765895042|C,1.1032669753,-1.22 0156328,0.1765895042|C,1.4287083385,0.,-0.4120446086|C,1.1032669753,1. 220156328,0.1765895042|H,-1.3289670375,2.1469976262,-0.3445327341|H,-1 .616148212,0.,-1.4869272669|H,1.616148212,0.,-1.4869272669|H,1.1125455 303,1.3001970786,1.2604146877|H,1.3289670375,2.1469976262,-0.344532734 1|H,-1.1125455303,1.3001970786,1.2604146877|H,-1.3289670375,-2.1469976 262,-0.3445327341|H,-1.1125455303,-1.3001970786,1.2604146877|H,1.11254 55303,-1.3001970786,1.2604146877|H,1.3289670375,-2.1469976262,-0.34453 27341||Version=EM64W-G09RevD.01|State=1-A1|HF=-234.543093|RMSD=8.137e- 009|RMSF=1.636e-005|Dipole=0.,0.,0.0241876|Quadrupole=-3.413671,1.7225 559,1.6911151,0.,0.,0.|PG=C02V [SGV(C2H2),X(C4H8)]||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 11:33:37 2015.