Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2500. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbbb.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-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 1.33353 -0.86561 0. H 1.88767 0.0622 0. H 1.9689 -1.73945 0. C 0. -0.93497 0. H -0.50403 -1.90694 0. C -0.90967 0.21744 0. C -0.53161 1.49817 0. H -1.23378 2.3196 0. H -1.9719 -0.04667 0. H 0.49962 1.82107 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 estimate D2E/DX2 ! ! R2 R(1,3) 1.0804 estimate D2E/DX2 ! ! R3 R(1,4) 1.3353 estimate D2E/DX2 ! ! R4 R(4,5) 1.0949 estimate D2E/DX2 ! ! R5 R(4,6) 1.4682 estimate D2E/DX2 ! ! R6 R(6,7) 1.3354 estimate D2E/DX2 ! ! R7 R(6,9) 1.0946 estimate D2E/DX2 ! ! R8 R(7,8) 1.0806 estimate D2E/DX2 ! ! R9 R(7,10) 1.0806 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.1311 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.8254 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.0435 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.3867 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.3092 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3042 estimate D2E/DX2 ! ! A7 A(4,6,7) 125.2674 estimate D2E/DX2 ! ! A8 A(4,6,9) 114.3236 estimate D2E/DX2 ! ! A9 A(7,6,9) 120.409 estimate D2E/DX2 ! ! A10 A(6,7,8) 123.0298 estimate D2E/DX2 ! ! A11 A(6,7,10) 123.8328 estimate D2E/DX2 ! ! A12 A(8,7,10) 113.1375 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,9) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,9) 0.0 estimate D2E/DX2 ! ! D9 D(4,6,7,8) 180.0 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 0.0 estimate D2E/DX2 ! ! D11 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D12 D(9,6,7,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333533 -0.865609 0.000000 2 1 0 1.887673 0.062197 0.000000 3 1 0 1.968901 -1.739452 0.000000 4 6 0 0.000000 -0.934966 0.000000 5 1 0 -0.504025 -1.906938 0.000000 6 6 0 -0.909671 0.217438 0.000000 7 6 0 -0.531610 1.498170 0.000000 8 1 0 -1.233775 2.319600 0.000000 9 1 0 -1.971896 -0.046673 0.000000 10 1 0 0.499615 1.821072 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080692 0.000000 3 H 1.080414 1.803479 0.000000 4 C 1.335335 2.134864 2.126915 0.000000 5 H 2.112105 3.098017 2.478591 1.094884 0.000000 6 C 2.490975 2.801648 3.480746 1.468174 2.162758 7 C 3.011015 2.813352 4.090813 2.490534 3.405220 8 H 4.091042 3.852182 5.170400 3.480575 4.289074 9 H 3.405366 3.861104 4.288984 2.162739 2.369648 10 H 2.813125 2.240613 3.851770 2.800957 3.860745 6 7 8 9 10 6 C 0.000000 7 C 1.335367 0.000000 8 H 2.127000 1.080640 0.000000 9 H 1.094567 2.112099 2.478724 0.000000 10 H 2.134884 1.080597 1.803655 3.097876 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333533 0.865609 0.000000 2 1 0 1.887673 -0.062197 0.000000 3 1 0 1.968901 1.739452 0.000000 4 6 0 0.000000 0.934966 0.000000 5 1 0 -0.504025 1.906938 0.000000 6 6 0 -0.909671 -0.217438 0.000000 7 6 0 -0.531610 -1.498170 0.000000 8 1 0 -1.233776 -2.319600 0.000000 9 1 0 -1.971896 0.046673 0.000000 10 1 0 0.499615 -1.821072 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7000797 5.8655201 4.5704495 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7012474739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=2.44D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469143402131E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03445 -0.94030 -0.80968 -0.67668 -0.62057 Alpha occ. eigenvalues -- -0.55083 -0.52084 -0.45603 -0.43937 -0.43741 Alpha occ. eigenvalues -- -0.35165 Alpha virt. eigenvalues -- 0.01102 0.07397 0.16140 0.18989 0.21341 Alpha virt. eigenvalues -- 0.21558 0.21589 0.23005 0.23268 0.23402 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323735 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848487 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851741 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113746 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862331 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113739 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.323679 0.000000 0.000000 0.000000 8 H 0.000000 0.851738 0.000000 0.000000 9 H 0.000000 0.000000 0.862321 0.000000 10 H 0.000000 0.000000 0.000000 0.848483 Mulliken charges: 1 1 C -0.323735 2 H 0.151513 3 H 0.148259 4 C -0.113746 5 H 0.137669 6 C -0.113739 7 C -0.323679 8 H 0.148262 9 H 0.137679 10 H 0.151517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023964 4 C 0.023924 6 C 0.023940 7 C -0.023899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0574 Y= 0.0447 Z= 0.0000 Tot= 0.0728 N-N= 7.070124747389D+01 E-N=-1.145180902090D+02 KE=-1.311495381643D+01 Symmetry A' KE=-1.164027161268D+01 Symmetry A" KE=-1.474682203749D+00 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 -0.000046126 -0.000041468 0.000000000 2 1 -0.000009089 0.000017448 0.000000000 3 1 -0.000025148 0.000015536 0.000000000 4 6 0.000037314 -0.000223037 0.000000000 5 1 0.000085407 0.000099842 0.000000000 6 6 0.000054363 0.000169602 0.000000000 7 6 -0.000222862 0.000034340 0.000000000 8 1 0.000087876 -0.000099213 0.000000000 9 1 -0.000008128 0.000028017 0.000000000 10 1 0.000046394 -0.000001068 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223037 RMS 0.000076735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132514 RMS 0.000049385 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01187 0.02114 0.02114 0.02944 0.02944 Eigenvalues --- 0.02944 0.02944 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34254 0.34290 0.35911 0.35917 0.35922 Eigenvalues --- 0.35944 0.35960 0.58256 0.58263 RFO step: Lambda=-2.41862736D-07 EMin= 1.18693804D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021241 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.71D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04221 0.00001 0.00000 0.00003 0.00003 2.04224 R2 2.04169 -0.00003 0.00000 -0.00008 -0.00008 2.04161 R3 2.52342 -0.00008 0.00000 -0.00014 -0.00014 2.52328 R4 2.06903 -0.00013 0.00000 -0.00037 -0.00037 2.06866 R5 2.77445 0.00013 0.00000 0.00036 0.00036 2.77481 R6 2.52348 -0.00009 0.00000 -0.00015 -0.00015 2.52333 R7 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 R8 2.04211 -0.00013 0.00000 -0.00037 -0.00037 2.04174 R9 2.04203 0.00004 0.00000 0.00012 0.00012 2.04216 A1 1.97451 0.00002 0.00000 0.00012 0.00012 1.97463 A2 2.16116 -0.00002 0.00000 -0.00009 -0.00009 2.16107 A3 2.14751 0.00000 0.00000 -0.00002 -0.00002 2.14749 A4 2.10114 -0.00002 0.00000 -0.00015 -0.00015 2.10100 A5 2.18706 -0.00002 0.00000 -0.00010 -0.00010 2.18696 A6 1.99498 0.00004 0.00000 0.00024 0.00024 1.99522 A7 2.18633 0.00007 0.00000 0.00031 0.00031 2.18664 A8 1.99532 0.00000 0.00000 0.00003 0.00003 1.99536 A9 2.10153 -0.00006 0.00000 -0.00034 -0.00034 2.10119 A10 2.14727 0.00001 0.00000 0.00008 0.00008 2.14736 A11 2.16129 -0.00002 0.00000 -0.00014 -0.00014 2.16115 A12 1.97462 0.00001 0.00000 0.00005 0.00005 1.97467 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000544 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-1.209314D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0949 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4682 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.3354 -DE/DX = -0.0001 ! ! R7 R(6,9) 1.0946 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0806 -DE/DX = -0.0001 ! ! R9 R(7,10) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1311 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8254 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0435 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3867 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3092 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3042 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.2674 -DE/DX = 0.0001 ! ! A8 A(4,6,9) 114.3236 -DE/DX = 0.0 ! ! A9 A(7,6,9) 120.409 -DE/DX = -0.0001 ! ! A10 A(6,7,8) 123.0298 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8328 -DE/DX = 0.0 ! ! A12 A(8,7,10) 113.1375 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,9) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333533 -0.865609 0.000000 2 1 0 1.887673 0.062197 0.000000 3 1 0 1.968901 -1.739452 0.000000 4 6 0 0.000000 -0.934966 0.000000 5 1 0 -0.504025 -1.906938 0.000000 6 6 0 -0.909671 0.217438 0.000000 7 6 0 -0.531610 1.498170 0.000000 8 1 0 -1.233775 2.319600 0.000000 9 1 0 -1.971896 -0.046673 0.000000 10 1 0 0.499615 1.821072 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080692 0.000000 3 H 1.080414 1.803479 0.000000 4 C 1.335335 2.134864 2.126915 0.000000 5 H 2.112105 3.098017 2.478591 1.094884 0.000000 6 C 2.490975 2.801648 3.480746 1.468174 2.162758 7 C 3.011015 2.813352 4.090813 2.490534 3.405220 8 H 4.091042 3.852182 5.170400 3.480575 4.289074 9 H 3.405366 3.861104 4.288984 2.162739 2.369648 10 H 2.813125 2.240613 3.851770 2.800957 3.860745 6 7 8 9 10 6 C 0.000000 7 C 1.335367 0.000000 8 H 2.127000 1.080640 0.000000 9 H 1.094567 2.112099 2.478724 0.000000 10 H 2.134884 1.080597 1.803655 3.097876 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333533 0.865609 0.000000 2 1 0 1.887673 -0.062197 0.000000 3 1 0 1.968901 1.739452 0.000000 4 6 0 0.000000 0.934966 0.000000 5 1 0 -0.504025 1.906938 0.000000 6 6 0 -0.909671 -0.217438 0.000000 7 6 0 -0.531610 -1.498170 0.000000 8 1 0 -1.233776 -2.319600 0.000000 9 1 0 -1.971896 0.046673 0.000000 10 1 0 0.499615 -1.821072 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7000797 5.8655201 4.5704495 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RPM6|ZDO|C4H6|YF2715|15-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,1.333533,-0.865609,0.|H,1.887673,0.062197,0.|H,1.9689 01,-1.739452,0.|C,0.,-0.934966,0.|H,-0.504025,-1.906938,0.|C,-0.909671 ,0.217438,0.|C,-0.53161,1.49817,0.|H,-1.233775,2.3196,0.|H,-1.971896,- 0.046673,0.|H,0.499615,1.821072,0.||Version=EM64W-G09RevD.01|State=1-A '|HF=0.0469143|RMSD=4.713e-009|RMSF=7.673e-005|Dipole=-0.0225916,-0.01 75992,0.|PG=CS [SG(C4H6)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 16:18:31 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbbb.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.333533,-0.865609,0. H,0,1.887673,0.062197,0. H,0,1.968901,-1.739452,0. C,0,0.,-0.934966,0. H,0,-0.504025,-1.906938,0. C,0,-0.909671,0.217438,0. C,0,-0.53161,1.49817,0. H,0,-1.233775,2.3196,0. H,0,-1.971896,-0.046673,0. H,0,0.499615,1.821072,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0804 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4682 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3354 calculate D2E/DX2 analytically ! ! R7 R(6,9) 1.0946 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0806 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1311 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8254 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0435 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.3867 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.3092 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3042 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 125.2674 calculate D2E/DX2 analytically ! ! A8 A(4,6,9) 114.3236 calculate D2E/DX2 analytically ! ! A9 A(7,6,9) 120.409 calculate D2E/DX2 analytically ! ! A10 A(6,7,8) 123.0298 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.8328 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 113.1375 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,9) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) 0.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(9,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,6,7,10) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333533 -0.865609 0.000000 2 1 0 1.887673 0.062197 0.000000 3 1 0 1.968901 -1.739452 0.000000 4 6 0 0.000000 -0.934966 0.000000 5 1 0 -0.504025 -1.906938 0.000000 6 6 0 -0.909671 0.217438 0.000000 7 6 0 -0.531610 1.498170 0.000000 8 1 0 -1.233775 2.319600 0.000000 9 1 0 -1.971896 -0.046673 0.000000 10 1 0 0.499615 1.821072 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080692 0.000000 3 H 1.080414 1.803479 0.000000 4 C 1.335335 2.134864 2.126915 0.000000 5 H 2.112105 3.098017 2.478591 1.094884 0.000000 6 C 2.490975 2.801648 3.480746 1.468174 2.162758 7 C 3.011015 2.813352 4.090813 2.490534 3.405220 8 H 4.091042 3.852182 5.170400 3.480575 4.289074 9 H 3.405366 3.861104 4.288984 2.162739 2.369648 10 H 2.813125 2.240613 3.851770 2.800957 3.860745 6 7 8 9 10 6 C 0.000000 7 C 1.335367 0.000000 8 H 2.127000 1.080640 0.000000 9 H 1.094567 2.112099 2.478724 0.000000 10 H 2.134884 1.080597 1.803655 3.097876 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333533 0.865609 0.000000 2 1 0 1.887673 -0.062197 0.000000 3 1 0 1.968901 1.739452 0.000000 4 6 0 0.000000 0.934966 0.000000 5 1 0 -0.504025 1.906938 0.000000 6 6 0 -0.909671 -0.217438 0.000000 7 6 0 -0.531610 -1.498170 0.000000 8 1 0 -1.233776 -2.319600 0.000000 9 1 0 -1.971896 0.046673 0.000000 10 1 0 0.499615 -1.821072 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7000797 5.8655201 4.5704495 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7012474739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\ydfbbb.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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(RPM6) = 0.469143402131E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871930. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.70D-01 Max=2.76D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.67D-02 Max=3.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.19D-02 Max=7.61D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.89D-03 Max=7.12D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.16D-04 Max=8.57D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.90D-05 Max=7.75D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=2.11D-06 Max=8.20D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.95D-07 Max=9.28D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 2 RMS=3.57D-08 Max=1.09D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=1.22D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03445 -0.94030 -0.80968 -0.67668 -0.62057 Alpha occ. eigenvalues -- -0.55083 -0.52084 -0.45603 -0.43937 -0.43741 Alpha occ. eigenvalues -- -0.35165 Alpha virt. eigenvalues -- 0.01102 0.07397 0.16140 0.18989 0.21341 Alpha virt. eigenvalues -- 0.21558 0.21589 0.23005 0.23268 0.23402 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323735 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848487 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851741 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113746 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862331 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113739 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.323679 0.000000 0.000000 0.000000 8 H 0.000000 0.851738 0.000000 0.000000 9 H 0.000000 0.000000 0.862321 0.000000 10 H 0.000000 0.000000 0.000000 0.848483 Mulliken charges: 1 1 C -0.323735 2 H 0.151513 3 H 0.148259 4 C -0.113746 5 H 0.137669 6 C -0.113739 7 C -0.323679 8 H 0.148262 9 H 0.137679 10 H 0.151517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023964 4 C 0.023924 6 C 0.023940 7 C -0.023899 APT charges: 1 1 C -0.417551 2 H 0.158483 3 H 0.198334 4 C -0.088033 5 H 0.148749 6 C -0.088167 7 C -0.417439 8 H 0.198311 9 H 0.148819 10 H 0.158494 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060734 4 C 0.060715 6 C 0.060652 7 C -0.060634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0574 Y= 0.0447 Z= 0.0000 Tot= 0.0728 N-N= 7.070124747389D+01 E-N=-1.145180902100D+02 KE=-1.311495381641D+01 Symmetry A' KE=-1.164027161265D+01 Symmetry A" KE=-1.474682203759D+00 Exact polarizability: 44.247 6.683 47.449 0.000 0.000 6.698 Approx polarizability: 31.805 0.122 31.863 0.000 0.000 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -82.1024 -0.7328 -0.0277 -0.0074 -0.0015 5.7254 Low frequencies --- 13.6524 283.6004 479.6276 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5953685 1.6208975 6.0164751 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- -82.0958 283.6004 479.6276 Red. masses -- 1.5048 2.5512 1.1351 Frc consts -- 0.0060 0.1209 0.1538 IR Inten -- 0.0000 0.5843 7.8994 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.09 0.23 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.46 0.32 0.37 0.00 0.00 0.00 -0.39 3 1 0.00 0.00 -0.11 -0.13 0.40 0.00 0.00 0.00 0.55 4 6 0.00 0.00 -0.13 0.08 -0.06 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.50 -0.04 -0.11 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.13 0.08 -0.06 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 -0.08 -0.20 -0.14 0.00 0.00 0.00 0.04 8 1 0.00 0.00 0.11 -0.42 0.04 0.00 0.00 0.00 0.54 9 1 0.00 0.00 0.50 0.09 0.07 0.00 0.00 0.00 0.22 10 1 0.00 0.00 -0.46 -0.29 -0.40 0.00 0.00 0.00 -0.39 4 5 6 A' A" A' Frequencies -- 559.2945 680.9034 910.7863 Red. masses -- 2.3535 1.3050 1.5073 Frc consts -- 0.4338 0.3565 0.7367 IR Inten -- 0.1806 0.0000 4.4370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.00 0.00 0.00 -0.01 0.06 0.11 0.00 2 1 -0.45 -0.26 0.00 0.00 0.00 0.40 -0.35 -0.19 0.00 3 1 0.23 -0.28 0.00 0.00 0.00 -0.56 0.50 -0.25 0.00 4 6 -0.07 0.22 0.00 0.00 0.00 0.12 0.04 0.07 0.00 5 1 -0.13 0.16 0.00 0.00 0.00 0.12 -0.06 0.01 0.00 6 6 0.23 -0.02 0.00 0.00 0.00 -0.12 -0.06 -0.06 0.00 7 6 -0.01 -0.10 0.00 0.00 0.00 0.01 -0.09 -0.09 0.00 8 1 -0.33 0.15 0.00 0.00 0.00 0.56 0.36 -0.43 0.00 9 1 0.18 -0.09 0.00 0.00 0.00 -0.12 -0.02 0.06 0.00 10 1 -0.15 -0.49 0.00 0.00 0.00 -0.40 0.10 0.39 0.00 7 8 9 A" A" A" Frequencies -- 937.8390 985.7156 1042.1039 Red. masses -- 1.1596 1.4432 1.3556 Frc consts -- 0.6009 0.8262 0.8674 IR Inten -- 40.6851 0.0009 0.0214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 2 1 0.00 0.00 -0.25 0.00 0.00 -0.21 0.00 0.00 -0.51 3 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 5 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 6 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 7 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 8 1 0.00 0.00 0.21 0.00 0.00 -0.05 0.00 0.00 0.47 9 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 10 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.50 10 11 12 A' A" A' Frequencies -- 1044.0024 1049.0416 1133.1303 Red. masses -- 1.5816 1.3260 1.7285 Frc consts -- 1.0157 0.8597 1.3076 IR Inten -- 28.3899 157.3158 0.2377 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 0.00 0.00 0.00 0.12 0.07 -0.03 0.00 2 1 -0.36 -0.18 0.00 0.00 0.00 -0.50 0.31 0.15 0.00 3 1 0.45 -0.23 0.00 0.00 0.00 -0.47 0.02 0.04 0.00 4 6 0.01 -0.10 0.00 0.00 0.00 -0.03 0.01 0.17 0.00 5 1 -0.15 -0.18 0.00 0.00 0.00 -0.05 0.45 0.37 0.00 6 6 -0.11 -0.01 0.00 0.00 0.00 -0.03 -0.16 -0.05 0.00 7 6 0.10 0.07 0.00 0.00 0.00 0.12 0.04 -0.06 0.00 8 1 -0.33 0.38 0.00 0.00 0.00 -0.48 -0.04 -0.03 0.00 9 1 -0.14 -0.19 0.00 0.00 0.00 -0.05 -0.26 -0.53 0.00 10 1 -0.09 -0.40 0.00 0.00 0.00 -0.51 -0.07 -0.34 0.00 13 14 15 A' A' A' Frequencies -- 1268.6998 1299.6198 1330.9845 Red. masses -- 1.1185 1.2636 1.1005 Frc consts -- 1.0607 1.2575 1.1486 IR Inten -- 0.5124 0.0144 10.1954 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 -0.02 0.05 0.00 0.05 -0.01 0.00 2 1 0.24 0.09 0.00 -0.32 -0.14 0.00 -0.38 -0.27 0.00 3 1 0.08 -0.06 0.00 -0.09 0.07 0.00 -0.38 0.30 0.00 4 6 0.01 0.04 0.00 -0.01 -0.09 0.00 0.04 0.01 0.00 5 1 -0.58 -0.28 0.00 0.56 0.23 0.00 -0.17 -0.11 0.00 6 6 0.04 0.02 0.00 0.09 0.04 0.00 0.00 0.04 0.00 7 6 -0.05 0.03 0.00 -0.05 0.01 0.00 -0.02 0.04 0.00 8 1 -0.08 0.07 0.00 -0.09 0.07 0.00 0.38 -0.30 0.00 9 1 -0.14 -0.64 0.00 -0.09 -0.59 0.00 -0.06 -0.19 0.00 10 1 0.03 0.26 0.00 0.07 0.34 0.00 -0.17 -0.43 0.00 16 17 18 A' A' A' Frequencies -- 1351.7707 1774.5371 1778.0101 Red. masses -- 1.2924 9.0334 8.1726 Frc consts -- 1.3914 16.7598 15.2223 IR Inten -- 31.9721 0.2038 0.1415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.00 0.37 -0.01 0.00 -0.39 0.02 0.00 2 1 0.34 0.26 0.00 0.07 -0.20 0.00 -0.07 0.21 0.00 3 1 0.41 -0.34 0.00 0.12 0.14 0.00 -0.09 -0.19 0.00 4 6 -0.05 -0.07 0.00 -0.45 -0.10 0.00 0.44 -0.02 0.00 5 1 0.13 0.04 0.00 -0.20 0.10 0.00 -0.13 -0.26 0.00 6 6 0.06 0.07 0.00 -0.02 0.48 0.00 -0.12 0.40 0.00 7 6 -0.04 0.06 0.00 0.10 -0.38 0.00 0.10 -0.35 0.00 8 1 0.43 -0.32 0.00 -0.12 -0.16 0.00 -0.16 -0.12 0.00 9 1 -0.01 -0.14 0.00 -0.16 0.16 0.00 -0.21 -0.20 0.00 10 1 -0.17 -0.39 0.00 0.22 -0.02 0.00 0.21 -0.02 0.00 19 20 21 A' A' A' Frequencies -- 2719.5341 2722.1753 2744.4341 Red. masses -- 1.0797 1.0848 1.0821 Frc consts -- 4.7046 4.7360 4.8022 IR Inten -- 31.9171 1.1091 49.4341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 2 1 0.25 -0.37 0.00 -0.25 0.37 0.00 -0.15 0.21 0.00 3 1 -0.25 -0.30 0.00 0.27 0.32 0.00 0.20 0.24 0.00 4 6 0.01 -0.02 0.00 -0.02 0.01 0.00 0.02 -0.04 0.00 5 1 -0.19 0.36 0.00 0.14 -0.28 0.00 -0.29 0.53 0.00 6 6 -0.03 0.01 0.00 -0.02 0.01 0.00 -0.04 0.01 0.00 7 6 0.05 0.01 0.00 0.05 0.01 0.00 -0.03 -0.01 0.00 8 1 -0.23 -0.31 0.00 -0.27 -0.36 0.00 0.18 0.23 0.00 9 1 0.37 -0.09 0.00 0.31 -0.08 0.00 0.55 -0.14 0.00 10 1 -0.40 0.15 0.00 -0.44 0.17 0.00 0.22 -0.09 0.00 22 23 24 A' A' A' Frequencies -- 2753.9378 2782.5402 2789.1100 Red. masses -- 1.0850 1.0552 1.0544 Frc consts -- 4.8483 4.8137 4.8325 IR Inten -- 133.5141 140.5406 74.8185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 2 1 -0.12 0.17 0.00 0.25 -0.41 0.00 -0.26 0.43 0.00 3 1 0.14 0.17 0.00 0.29 0.40 0.00 -0.30 -0.42 0.00 4 6 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.29 0.54 0.00 0.02 -0.04 0.00 -0.01 0.02 0.00 6 6 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.01 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 8 1 -0.14 -0.19 0.00 0.33 0.39 0.00 0.32 0.37 0.00 9 1 -0.64 0.16 0.00 -0.05 0.01 0.00 -0.02 0.01 0.00 10 1 -0.19 0.08 0.00 -0.48 0.15 0.00 -0.46 0.15 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.18523 307.68648 394.87171 X 0.61951 0.78499 0.00000 Y 0.78499 -0.61951 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99345 0.28150 0.21935 Rotational constants (GHZ): 20.70008 5.86552 4.57045 1 imaginary frequencies ignored. Zero-point vibrational energy 205885.7 (Joules/Mol) 49.20786 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 408.04 690.08 804.70 979.67 1310.42 (Kelvin) 1349.34 1418.22 1499.35 1502.08 1509.34 1630.32 1825.37 1869.86 1914.99 1944.89 2553.16 2558.16 3912.80 3916.60 3948.62 3962.30 4003.45 4012.90 Zero-point correction= 0.078418 (Hartree/Particle) Thermal correction to Energy= 0.082534 Thermal correction to Enthalpy= 0.083478 Thermal correction to Gibbs Free Energy= 0.052314 Sum of electronic and zero-point Energies= 0.125332 Sum of electronic and thermal Energies= 0.129448 Sum of electronic and thermal Enthalpies= 0.130392 Sum of electronic and thermal Free Energies= 0.099228 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.791 14.149 65.590 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.013 8.187 3.831 Vibration 1 0.682 1.704 1.512 Vibration 2 0.836 1.295 0.711 Vibration 3 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.865662D-24 -24.062652 -55.406303 Total V=0 0.101605D+13 12.006917 27.646947 Vib (Bot) 0.150448D-35 -35.822614 -82.484616 Vib (Bot) 1 0.676638D+00 -0.169644 -0.390619 Vib (Bot) 2 0.348812D+00 -0.457408 -1.053221 Vib (Bot) 3 0.278081D+00 -0.555829 -1.279843 Vib (V=0) 0.176585D+01 0.246954 0.568634 Vib (V=0) 1 0.134133D+01 0.127536 0.293663 Vib (V=0) 2 0.110965D+01 0.045185 0.104042 Vib (V=0) 3 0.107213D+01 0.030246 0.069644 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368426D+05 4.566350 10.514410 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046126 -0.000041468 0.000000000 2 1 -0.000009089 0.000017448 0.000000000 3 1 -0.000025148 0.000015536 0.000000000 4 6 0.000037314 -0.000223038 0.000000000 5 1 0.000085407 0.000099842 0.000000000 6 6 0.000054363 0.000169602 0.000000000 7 6 -0.000222862 0.000034340 0.000000000 8 1 0.000087876 -0.000099213 0.000000000 9 1 -0.000008128 0.000028017 0.000000000 10 1 0.000046394 -0.000001068 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223038 RMS 0.000076735 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132514 RMS 0.000049385 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04662 0.04663 0.08555 0.08611 0.10520 Eigenvalues --- 0.10523 0.11166 0.11551 0.13748 0.16959 Eigenvalues --- 0.26845 0.26924 0.27681 0.27887 0.28073 Eigenvalues --- 0.28145 0.43072 0.77046 0.78341 Eigenvalue 1 is -9.50D-04 should be greater than 0.000000 Eigenvector: D5 D7 D6 D8 D1 1 0.51728 0.49952 0.49947 0.48170 0.02241 D12 D3 D11 D9 D4 1 0.02237 0.01129 0.01125 -0.00758 -0.00748 Angle between quadratic step and forces= 29.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018898 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.69D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04221 0.00001 0.00000 0.00006 0.00006 2.04228 R2 2.04169 -0.00003 0.00000 -0.00010 -0.00010 2.04158 R3 2.52342 -0.00008 0.00000 -0.00007 -0.00007 2.52334 R4 2.06903 -0.00013 0.00000 -0.00054 -0.00054 2.06849 R5 2.77445 0.00013 0.00000 0.00031 0.00031 2.77476 R6 2.52348 -0.00009 0.00000 -0.00013 -0.00013 2.52334 R7 2.06843 0.00000 0.00000 0.00006 0.00006 2.06849 R8 2.04211 -0.00013 0.00000 -0.00053 -0.00053 2.04158 R9 2.04203 0.00004 0.00000 0.00024 0.00024 2.04228 A1 1.97451 0.00002 0.00000 0.00018 0.00018 1.97469 A2 2.16116 -0.00002 0.00000 -0.00017 -0.00017 2.16099 A3 2.14751 0.00000 0.00000 -0.00001 -0.00001 2.14751 A4 2.10114 -0.00002 0.00000 0.00001 0.00001 2.10116 A5 2.18706 -0.00002 0.00000 -0.00030 -0.00030 2.18676 A6 1.99498 0.00004 0.00000 0.00029 0.00029 1.99527 A7 2.18633 0.00007 0.00000 0.00043 0.00043 2.18676 A8 1.99532 0.00000 0.00000 -0.00005 -0.00005 1.99527 A9 2.10153 -0.00006 0.00000 -0.00038 -0.00038 2.10116 A10 2.14727 0.00001 0.00000 0.00023 0.00023 2.14751 A11 2.16129 -0.00002 0.00000 -0.00030 -0.00030 2.16099 A12 1.97462 0.00001 0.00000 0.00006 0.00006 1.97469 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-1.493461D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0949 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4682 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.3354 -DE/DX = -0.0001 ! ! R7 R(6,9) 1.0946 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0806 -DE/DX = -0.0001 ! ! R9 R(7,10) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1311 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8254 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0435 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3867 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3092 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3042 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.2674 -DE/DX = 0.0001 ! ! A8 A(4,6,9) 114.3236 -DE/DX = 0.0 ! ! A9 A(7,6,9) 120.409 -DE/DX = -0.0001 ! ! A10 A(6,7,8) 123.0298 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8328 -DE/DX = 0.0 ! ! A12 A(8,7,10) 113.1375 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,9) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RPM6|ZDO|C4H6|YF2715|15-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.333533,-0.865609,0.|H,1.887673,0.062197,0.|H,1 .968901,-1.739452,0.|C,0.,-0.934966,0.|H,-0.504025,-1.906938,0.|C,-0.9 09671,0.217438,0.|C,-0.53161,1.49817,0.|H,-1.233775,2.3196,0.|H,-1.971 896,-0.046673,0.|H,0.499615,1.821072,0.||Version=EM64W-G09RevD.01|Stat e=1-A'|HF=0.0469143|RMSD=1.712e-010|RMSF=7.673e-005|ZeroPoint=0.078417 7|Thermal=0.0825336|Dipole=-0.0225916,-0.0175992,0.|DipoleDeriv=-0.432 0442,0.11104,0.,0.0427014,-0.4186695,0.,0.,0.,-0.4019403,0.1816345,0.0 08316,0.,0.126547,0.1009113,0.,0.,0.,0.1929043,0.1941239,-0.0607003,0. ,-0.1300599,0.2276645,0.,0.,0.,0.173214,-0.1602267,-0.0865052,0.,-0.11 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 16:18:34 2017.