Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8912. 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 30-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lh2313\Desktop\hexa13_opt.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 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=700000,71=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=700000,71=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; ------------------ hexa-1,3-diene_opt ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.02547 1.40836 0.11789 H 0.00499 2.50801 0.0964 C 0.02547 0.72429 1.27223 H 0.10729 1.22931 2.24573 C -0.02547 -0.72429 1.27223 H -0.10729 -1.22931 2.24573 C 0.02547 -1.40836 0.11789 H -0.00499 -2.50801 0.0964 C 0.1708 -0.74083 -1.19878 H 1.23644 -0.87809 -1.5358 H -0.4763 -1.26278 -1.95439 C -0.1708 0.74083 -1.19878 H 0.4763 1.26278 -1.95439 H -1.23644 0.87809 -1.5358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1003 estimate D2E/DX2 ! ! R2 R(1,3) 1.3428 estimate D2E/DX2 ! ! R3 R(1,12) 1.4833 estimate D2E/DX2 ! ! R4 R(3,4) 1.0997 estimate D2E/DX2 ! ! R5 R(3,5) 1.4495 estimate D2E/DX2 ! ! R6 R(5,6) 1.0997 estimate D2E/DX2 ! ! R7 R(5,7) 1.3428 estimate D2E/DX2 ! ! R8 R(7,8) 1.1003 estimate D2E/DX2 ! ! R9 R(7,9) 1.4833 estimate D2E/DX2 ! ! R10 R(9,10) 1.1261 estimate D2E/DX2 ! ! R11 R(9,11) 1.1234 estimate D2E/DX2 ! ! R12 R(9,12) 1.5205 estimate D2E/DX2 ! ! R13 R(12,13) 1.1234 estimate D2E/DX2 ! ! R14 R(12,14) 1.1261 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.6608 estimate D2E/DX2 ! ! A2 A(2,1,12) 115.7937 estimate D2E/DX2 ! ! A3 A(3,1,12) 122.5156 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.9957 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.5171 estimate D2E/DX2 ! ! A6 A(4,3,5) 117.4871 estimate D2E/DX2 ! ! A7 A(3,5,6) 117.4871 estimate D2E/DX2 ! ! A8 A(3,5,7) 120.5171 estimate D2E/DX2 ! ! A9 A(6,5,7) 121.9957 estimate D2E/DX2 ! ! A10 A(5,7,8) 121.6608 estimate D2E/DX2 ! ! A11 A(5,7,9) 122.5156 estimate D2E/DX2 ! ! A12 A(8,7,9) 115.7937 estimate D2E/DX2 ! ! A13 A(7,9,10) 107.6697 estimate D2E/DX2 ! ! A14 A(7,9,11) 109.3599 estimate D2E/DX2 ! ! A15 A(7,9,12) 114.6138 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.6883 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.3521 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.8639 estimate D2E/DX2 ! ! A19 A(1,12,9) 114.6138 estimate D2E/DX2 ! ! A20 A(1,12,13) 109.3599 estimate D2E/DX2 ! ! A21 A(1,12,14) 107.6697 estimate D2E/DX2 ! ! A22 A(9,12,13) 108.8639 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.3521 estimate D2E/DX2 ! ! A24 A(13,12,14) 106.6883 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.4656 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.5841 estimate D2E/DX2 ! ! D3 D(12,1,3,4) -178.3906 estimate D2E/DX2 ! ! D4 D(12,1,3,5) 1.6591 estimate D2E/DX2 ! ! D5 D(2,1,12,9) 163.8941 estimate D2E/DX2 ! ! D6 D(2,1,12,13) 41.3518 estimate D2E/DX2 ! ! D7 D(2,1,12,14) -74.2032 estimate D2E/DX2 ! ! D8 D(3,1,12,9) -18.0674 estimate D2E/DX2 ! ! D9 D(3,1,12,13) -140.6097 estimate D2E/DX2 ! ! D10 D(3,1,12,14) 103.8353 estimate D2E/DX2 ! ! D11 D(1,3,5,6) -172.5227 estimate D2E/DX2 ! ! D12 D(1,3,5,7) 7.4298 estimate D2E/DX2 ! ! D13 D(4,3,5,6) 7.5248 estimate D2E/DX2 ! ! D14 D(4,3,5,7) -172.5227 estimate D2E/DX2 ! ! D15 D(3,5,7,8) 179.5841 estimate D2E/DX2 ! ! D16 D(3,5,7,9) 1.6591 estimate D2E/DX2 ! ! D17 D(6,5,7,8) -0.4656 estimate D2E/DX2 ! ! D18 D(6,5,7,9) -178.3906 estimate D2E/DX2 ! ! D19 D(5,7,9,10) 103.8353 estimate D2E/DX2 ! ! D20 D(5,7,9,11) -140.6097 estimate D2E/DX2 ! ! D21 D(5,7,9,12) -18.0674 estimate D2E/DX2 ! ! D22 D(8,7,9,10) -74.2032 estimate D2E/DX2 ! ! D23 D(8,7,9,11) 41.3518 estimate D2E/DX2 ! ! D24 D(8,7,9,12) 163.8941 estimate D2E/DX2 ! ! D25 D(7,9,12,1) 24.9733 estimate D2E/DX2 ! ! D26 D(7,9,12,13) 147.7835 estimate D2E/DX2 ! ! D27 D(7,9,12,14) -96.0081 estimate D2E/DX2 ! ! D28 D(10,9,12,1) -96.0081 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 26.8021 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 143.0105 estimate D2E/DX2 ! ! D31 D(11,9,12,1) 147.7835 estimate D2E/DX2 ! ! D32 D(11,9,12,13) -89.4063 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 26.8021 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025470 1.408357 0.117889 2 1 0 0.004988 2.508008 0.096402 3 6 0 0.025470 0.724288 1.272231 4 1 0 0.107287 1.229311 2.245727 5 6 0 -0.025470 -0.724288 1.272231 6 1 0 -0.107287 -1.229311 2.245727 7 6 0 0.025470 -1.408357 0.117889 8 1 0 -0.004988 -2.508008 0.096402 9 6 0 0.170798 -0.740833 -1.198776 10 1 0 1.236442 -0.878085 -1.535802 11 1 0 -0.476304 -1.262782 -1.954385 12 6 0 -0.170798 0.740833 -1.198776 13 1 0 0.476304 1.262782 -1.954385 14 1 0 -1.236442 0.878085 -1.535802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100283 0.000000 3 C 1.342777 2.136504 0.000000 4 H 2.139480 2.503024 1.099744 0.000000 5 C 2.425011 3.439657 1.449471 2.186748 0.000000 6 H 3.389938 4.312744 2.186748 2.467968 1.099744 7 C 2.817175 3.916478 2.425011 3.389938 1.342777 8 H 3.916478 5.016026 3.439657 4.312744 2.136504 9 C 2.528071 3.501421 2.876382 3.968640 2.478845 10 H 3.091105 3.955527 3.452405 4.473932 3.082389 11 H 3.410653 4.319285 3.822470 4.918541 3.302163 12 C 1.483346 2.198021 2.478845 3.490063 2.876382 13 H 2.137122 2.445088 3.302163 4.216424 3.822470 14 H 2.117153 2.619520 3.082389 4.028514 3.452405 6 7 8 9 10 6 H 0.000000 7 C 2.139480 0.000000 8 H 2.503024 1.100283 0.000000 9 C 3.490063 1.483346 2.198021 0.000000 10 H 4.028514 2.117153 2.619520 1.126065 0.000000 11 H 4.216424 2.137122 2.445088 1.123440 1.804634 12 C 3.968640 2.528071 3.501421 1.520533 2.171361 13 H 4.918541 3.410653 4.319285 2.163042 2.310050 14 H 4.473932 3.091105 3.955527 2.171361 3.033033 11 12 13 14 11 H 0.000000 12 C 2.163042 0.000000 13 H 2.699247 1.123440 0.000000 14 H 2.310050 1.126065 1.804634 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025470 1.408357 0.117889 2 1 0 0.004988 2.508008 0.096402 3 6 0 0.025470 0.724288 1.272231 4 1 0 0.107287 1.229311 2.245727 5 6 0 -0.025470 -0.724288 1.272231 6 1 0 -0.107287 -1.229311 2.245727 7 6 0 0.025470 -1.408357 0.117889 8 1 0 -0.004988 -2.508008 0.096402 9 6 0 0.170798 -0.740833 -1.198776 10 1 0 1.236442 -0.878085 -1.535802 11 1 0 -0.476304 -1.262782 -1.954385 12 6 0 -0.170798 0.740833 -1.198776 13 1 0 0.476304 1.262782 -1.954385 14 1 0 -1.236442 0.878085 -1.535802 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489507 5.0364709 2.6558216 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7332285959 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) 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=893400. 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= 17 J= 14 Cut=1.00D-07 Err=3.13D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277112873731E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42072 -1.15736 -1.15728 -0.87771 -0.83005 Alpha occ. eigenvalues -- -0.63835 -0.61860 -0.56621 -0.54907 -0.51334 Alpha occ. eigenvalues -- -0.49095 -0.46149 -0.43089 -0.41917 -0.41667 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16059 0.16480 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154915 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877235 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140047 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872727 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140047 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872727 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 C 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 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.154915 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877235 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.129151 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912179 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913747 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129151 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913747 0.000000 14 H 0.000000 0.912179 Mulliken charges: 1 1 C -0.154915 2 H 0.122765 3 C -0.140047 4 H 0.127273 5 C -0.140047 6 H 0.127273 7 C -0.154915 8 H 0.122765 9 C -0.129151 10 H 0.087821 11 H 0.086253 12 C -0.129151 13 H 0.086253 14 H 0.087821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032150 3 C -0.012773 5 C -0.012773 7 C -0.032150 9 C 0.044923 12 C 0.044923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317332285959D+02 E-N=-2.214851875700D+02 KE=-2.018625522066D+01 Symmetry A KE=-1.162023761141D+01 Symmetry B KE=-8.566017609252D+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 0.000003691 0.000006965 -0.000001329 2 1 -0.000002276 -0.000004724 -0.000001704 3 6 -0.000005918 0.000008091 -0.000004003 4 1 0.000001365 -0.000002168 -0.000000556 5 6 0.000005918 -0.000008091 -0.000004003 6 1 -0.000001365 0.000002168 -0.000000556 7 6 -0.000003691 -0.000006965 -0.000001329 8 1 0.000002276 0.000004724 -0.000001704 9 6 -0.000012135 -0.000007299 0.000003531 10 1 0.000006823 -0.000004663 -0.000003836 11 1 0.000006566 0.000002459 0.000007898 12 6 0.000012135 0.000007299 0.000003531 13 1 -0.000006566 -0.000002459 0.000007898 14 1 -0.000006823 0.000004663 -0.000003836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012135 RMS 0.000005456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010237 RMS 0.000003444 Search for a local minimum. Step number 1 out of a maximum of 81 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 --- 0.00745 0.01448 0.01601 0.01789 0.02108 Eigenvalues --- 0.02116 0.02419 0.03803 0.03904 0.05590 Eigenvalues --- 0.05907 0.09796 0.09812 0.09910 0.12418 Eigenvalues --- 0.15990 0.15991 0.16000 0.16000 0.21439 Eigenvalues --- 0.21511 0.22000 0.29575 0.30957 0.30957 Eigenvalues --- 0.31218 0.31218 0.32842 0.33651 0.33651 Eigenvalues --- 0.33695 0.33710 0.33710 0.37394 0.53741 Eigenvalues --- 0.55597 RFO step: Lambda= 0.00000000D+00 EMin= 7.44694448D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.70D-14 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07923 0.00000 0.00000 -0.00001 -0.00001 2.07922 R2 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53748 R3 2.80312 -0.00001 0.00000 -0.00002 -0.00002 2.80310 R4 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R5 2.73910 0.00001 0.00000 0.00002 0.00002 2.73912 R6 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R7 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53748 R8 2.07923 0.00000 0.00000 -0.00001 -0.00001 2.07922 R9 2.80312 -0.00001 0.00000 -0.00002 -0.00002 2.80310 R10 2.12795 0.00001 0.00000 0.00003 0.00003 2.12798 R11 2.12299 -0.00001 0.00000 -0.00003 -0.00003 2.12296 R12 2.87339 0.00001 0.00000 0.00003 0.00003 2.87342 R13 2.12299 -0.00001 0.00000 -0.00003 -0.00003 2.12296 R14 2.12795 0.00001 0.00000 0.00003 0.00003 2.12798 A1 2.12338 0.00000 0.00000 0.00002 0.00002 2.12340 A2 2.02098 0.00000 0.00000 -0.00001 -0.00001 2.02098 A3 2.13830 0.00000 0.00000 -0.00002 -0.00002 2.13828 A4 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A5 2.10342 0.00000 0.00000 0.00001 0.00001 2.10343 A6 2.05054 0.00000 0.00000 -0.00002 -0.00002 2.05052 A7 2.05054 0.00000 0.00000 -0.00002 -0.00002 2.05052 A8 2.10342 0.00000 0.00000 0.00001 0.00001 2.10343 A9 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A10 2.12338 0.00000 0.00000 0.00002 0.00002 2.12340 A11 2.13830 0.00000 0.00000 -0.00002 -0.00002 2.13828 A12 2.02098 0.00000 0.00000 -0.00001 -0.00001 2.02098 A13 1.87919 0.00000 0.00000 -0.00001 -0.00001 1.87918 A14 1.90869 0.00000 0.00000 -0.00002 -0.00002 1.90867 A15 2.00039 0.00000 0.00000 0.00002 0.00002 2.00040 A16 1.86206 0.00000 0.00000 -0.00002 -0.00002 1.86204 A17 1.90855 0.00000 0.00000 0.00002 0.00002 1.90858 A18 1.90003 0.00000 0.00000 0.00001 0.00001 1.90005 A19 2.00039 0.00000 0.00000 0.00002 0.00002 2.00040 A20 1.90869 0.00000 0.00000 -0.00002 -0.00002 1.90867 A21 1.87919 0.00000 0.00000 -0.00001 -0.00001 1.87918 A22 1.90003 0.00000 0.00000 0.00001 0.00001 1.90005 A23 1.90855 0.00000 0.00000 0.00002 0.00002 1.90858 A24 1.86206 0.00000 0.00000 -0.00002 -0.00002 1.86204 D1 -0.00813 0.00000 0.00000 -0.00006 -0.00006 -0.00819 D2 3.13433 0.00000 0.00000 0.00001 0.00001 3.13434 D3 -3.11350 0.00000 0.00000 -0.00002 -0.00002 -3.11352 D4 0.02896 0.00000 0.00000 0.00005 0.00005 0.02901 D5 2.86049 0.00000 0.00000 0.00007 0.00007 2.86056 D6 0.72173 0.00000 0.00000 0.00006 0.00006 0.72178 D7 -1.29509 0.00000 0.00000 0.00010 0.00010 -1.29499 D8 -0.31534 0.00000 0.00000 0.00003 0.00003 -0.31530 D9 -2.45410 0.00000 0.00000 0.00002 0.00002 -2.45408 D10 1.81227 0.00000 0.00000 0.00006 0.00006 1.81233 D11 -3.01109 0.00000 0.00000 -0.00002 -0.00002 -3.01111 D12 0.12967 0.00000 0.00000 -0.00009 -0.00009 0.12958 D13 0.13133 0.00000 0.00000 0.00004 0.00004 0.13138 D14 -3.01109 0.00000 0.00000 -0.00002 -0.00002 -3.01111 D15 3.13433 0.00000 0.00000 0.00001 0.00001 3.13434 D16 0.02896 0.00000 0.00000 0.00005 0.00005 0.02901 D17 -0.00813 0.00000 0.00000 -0.00006 -0.00006 -0.00819 D18 -3.11350 0.00000 0.00000 -0.00002 -0.00002 -3.11352 D19 1.81227 0.00000 0.00000 0.00006 0.00006 1.81233 D20 -2.45410 0.00000 0.00000 0.00002 0.00002 -2.45408 D21 -0.31534 0.00000 0.00000 0.00003 0.00003 -0.31530 D22 -1.29509 0.00000 0.00000 0.00010 0.00010 -1.29499 D23 0.72173 0.00000 0.00000 0.00006 0.00006 0.72178 D24 2.86049 0.00000 0.00000 0.00007 0.00007 2.86056 D25 0.43587 0.00000 0.00000 -0.00006 -0.00006 0.43580 D26 2.57931 0.00000 0.00000 -0.00007 -0.00007 2.57924 D27 -1.67566 0.00000 0.00000 -0.00008 -0.00008 -1.67573 D28 -1.67566 0.00000 0.00000 -0.00008 -0.00008 -1.67573 D29 0.46778 0.00000 0.00000 -0.00008 -0.00008 0.46770 D30 2.49600 0.00000 0.00000 -0.00009 -0.00009 2.49591 D31 2.57931 0.00000 0.00000 -0.00007 -0.00007 2.57924 D32 -1.56043 0.00000 0.00000 -0.00007 -0.00007 -1.56051 D33 0.46778 0.00000 0.00000 -0.00008 -0.00008 0.46770 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-2.258156D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1003 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4833 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0997 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4495 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0997 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3428 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1003 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4833 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1261 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1234 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5205 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1234 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6608 -DE/DX = 0.0 ! ! A2 A(2,1,12) 115.7937 -DE/DX = 0.0 ! ! A3 A(3,1,12) 122.5156 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.9957 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.5171 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.4871 -DE/DX = 0.0 ! ! A7 A(3,5,6) 117.4871 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.5171 -DE/DX = 0.0 ! ! A9 A(6,5,7) 121.9957 -DE/DX = 0.0 ! ! A10 A(5,7,8) 121.6608 -DE/DX = 0.0 ! ! A11 A(5,7,9) 122.5156 -DE/DX = 0.0 ! ! A12 A(8,7,9) 115.7937 -DE/DX = 0.0 ! ! A13 A(7,9,10) 107.6697 -DE/DX = 0.0 ! ! A14 A(7,9,11) 109.3599 -DE/DX = 0.0 ! ! A15 A(7,9,12) 114.6138 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6883 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.3521 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8639 -DE/DX = 0.0 ! ! A19 A(1,12,9) 114.6138 -DE/DX = 0.0 ! ! A20 A(1,12,13) 109.3599 -DE/DX = 0.0 ! ! A21 A(1,12,14) 107.6697 -DE/DX = 0.0 ! ! A22 A(9,12,13) 108.8639 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.3521 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.6883 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.4656 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.5841 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -178.3906 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 1.6591 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) 163.8941 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) 41.3518 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) -74.2032 -DE/DX = 0.0 ! ! D8 D(3,1,12,9) -18.0674 -DE/DX = 0.0 ! ! D9 D(3,1,12,13) -140.6097 -DE/DX = 0.0 ! ! D10 D(3,1,12,14) 103.8353 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -172.5227 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 7.4298 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) 7.5248 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) -172.5227 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) 179.5841 -DE/DX = 0.0 ! ! D16 D(3,5,7,9) 1.6591 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.4656 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) -178.3906 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) 103.8353 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) -140.6097 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) -18.0674 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) -74.2032 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) 41.3518 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) 163.8941 -DE/DX = 0.0 ! ! D25 D(7,9,12,1) 24.9733 -DE/DX = 0.0 ! ! D26 D(7,9,12,13) 147.7835 -DE/DX = 0.0 ! ! D27 D(7,9,12,14) -96.0081 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) -96.0081 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 26.8021 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 143.0105 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) 147.7835 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -89.4063 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 26.8021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025470 1.408357 0.117889 2 1 0 0.004988 2.508008 0.096402 3 6 0 0.025470 0.724288 1.272231 4 1 0 0.107287 1.229311 2.245727 5 6 0 -0.025470 -0.724288 1.272231 6 1 0 -0.107287 -1.229311 2.245727 7 6 0 0.025470 -1.408357 0.117889 8 1 0 -0.004988 -2.508008 0.096402 9 6 0 0.170798 -0.740833 -1.198776 10 1 0 1.236442 -0.878085 -1.535802 11 1 0 -0.476304 -1.262782 -1.954385 12 6 0 -0.170798 0.740833 -1.198776 13 1 0 0.476304 1.262782 -1.954385 14 1 0 -1.236442 0.878085 -1.535802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100283 0.000000 3 C 1.342777 2.136504 0.000000 4 H 2.139480 2.503024 1.099744 0.000000 5 C 2.425011 3.439657 1.449471 2.186748 0.000000 6 H 3.389938 4.312744 2.186748 2.467968 1.099744 7 C 2.817175 3.916478 2.425011 3.389938 1.342777 8 H 3.916478 5.016026 3.439657 4.312744 2.136504 9 C 2.528071 3.501421 2.876382 3.968640 2.478845 10 H 3.091105 3.955527 3.452405 4.473932 3.082389 11 H 3.410653 4.319285 3.822470 4.918541 3.302163 12 C 1.483346 2.198021 2.478845 3.490063 2.876382 13 H 2.137122 2.445088 3.302163 4.216424 3.822470 14 H 2.117153 2.619520 3.082389 4.028514 3.452405 6 7 8 9 10 6 H 0.000000 7 C 2.139480 0.000000 8 H 2.503024 1.100283 0.000000 9 C 3.490063 1.483346 2.198021 0.000000 10 H 4.028514 2.117153 2.619520 1.126065 0.000000 11 H 4.216424 2.137122 2.445088 1.123440 1.804634 12 C 3.968640 2.528071 3.501421 1.520533 2.171361 13 H 4.918541 3.410653 4.319285 2.163042 2.310050 14 H 4.473932 3.091105 3.955527 2.171361 3.033033 11 12 13 14 11 H 0.000000 12 C 2.163042 0.000000 13 H 2.699247 1.123440 0.000000 14 H 2.310050 1.126065 1.804634 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025470 1.408357 0.117889 2 1 0 0.004988 2.508008 0.096402 3 6 0 0.025470 0.724288 1.272231 4 1 0 0.107287 1.229311 2.245727 5 6 0 -0.025470 -0.724288 1.272231 6 1 0 -0.107287 -1.229311 2.245727 7 6 0 0.025470 -1.408357 0.117889 8 1 0 -0.004988 -2.508008 0.096402 9 6 0 0.170798 -0.740833 -1.198776 10 1 0 1.236442 -0.878085 -1.535802 11 1 0 -0.476304 -1.262782 -1.954385 12 6 0 -0.170798 0.740833 -1.198776 13 1 0 0.476304 1.262782 -1.954385 14 1 0 -1.236442 0.878085 -1.535802 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489507 5.0364709 2.6558216 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RAM1|ZDO|C6H8|LH2313|30-Nov-2015|0 ||# opt am1 geom=connectivity integral=grid=ultrafine||hexa-1,3-diene_ opt||0,1|C,-0.02547,1.408357,0.117889|H,0.004988,2.508008,0.096402|C,0 .02547,0.724288,1.272231|H,0.107287,1.229311,2.245727|C,-0.02547,-0.72 4288,1.272231|H,-0.107287,-1.229311,2.245727|C,0.02547,-1.408357,0.117 889|H,-0.004988,-2.508008,0.096402|C,0.170798,-0.740833,-1.198776|H,1. 236442,-0.878085,-1.535802|H,-0.476304,-1.262782,-1.954385|C,-0.170798 ,0.740833,-1.198776|H,0.476304,1.262782,-1.954385|H,-1.236442,0.878085 ,-1.535802||Version=EM64W-G09RevD.01|State=1-A|HF=0.0277113|RMSD=3.296 e-009|RMSF=5.456e-006|Dipole=0.,0.,-0.1696927|PG=C02 [X(C6H8)]||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 18:48:18 2015.