Entering Link 1 = C:\G03W\l1.exe PID= 3956. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 23-Mar-2011 ****************************************** %chk=H:\Lab Reports\Year 3\Computational\Module 3\maleic diels alder\opt_cyclohe xadiene_am1.chk -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 1/14=-1,18=50,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1,18=50/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------------------- cyclohexadiene optfreq am1 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.62821 0.5641 0. C -0.23305 0.5641 0. C 0.46449 1.77185 0. C -0.23316 2.98036 -0.0012 C -1.62799 2.98028 -0.00168 C -2.32559 1.77208 -0.00068 H -2.17796 -0.38821 0.00045 H 0.31646 -0.38841 0.00132 H 1.56417 1.77193 0.00063 H 0.31704 3.93251 -0.00126 H -1.94448 3.52882 0.86078 H -2.45695 2.06076 -1.02259 H -3.36843 1.53515 0.03459 H -1.94389 3.52706 -0.86548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,10) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,11) 1.07 estimate D2E/DX2 ! ! R12 R(5,14) 1.07 estimate D2E/DX2 ! ! R13 R(6,12) 1.07 estimate D2E/DX2 ! ! R14 R(6,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,11) 107.1866 estimate D2E/DX2 ! ! A15 A(4,5,14) 107.1866 estimate D2E/DX2 ! ! A16 A(6,5,11) 107.1866 estimate D2E/DX2 ! ! A17 A(6,5,14) 107.1866 estimate D2E/DX2 ! ! A18 A(11,5,14) 107.5423 estimate D2E/DX2 ! ! A19 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A20 A(1,6,12) 107.1877 estimate D2E/DX2 ! ! A21 A(1,6,13) 107.1877 estimate D2E/DX2 ! ! A22 A(5,6,12) 80.041 estimate D2E/DX2 ! ! A23 A(5,6,13) 132.7747 estimate D2E/DX2 ! ! A24 A(12,6,13) 88.3712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D5 D(2,1,6,12) 88.27 estimate D2E/DX2 ! ! D6 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D8 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D9 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D10 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D11 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D12 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D13 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D14 D(3,4,5,11) 122.409 estimate D2E/DX2 ! ! D15 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! ! D16 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D17 D(4,5,6,12) -104.2231 estimate D2E/DX2 ! ! D18 D(11,5,6,1) -122.4335 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 66 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628205 0.564103 0.000000 2 6 0 -0.233045 0.564103 0.000000 3 6 0 0.464493 1.771854 0.000000 4 6 0 -0.233161 2.980363 -0.001199 5 6 0 -1.627986 2.980285 -0.001678 6 6 0 -2.325587 1.772079 -0.000682 7 1 0 -2.177964 -0.388214 0.000450 8 1 0 0.316463 -0.388410 0.001315 9 1 0 1.564173 1.771934 0.000634 10 1 0 0.317039 3.932506 -0.001258 11 1 0 -1.944482 3.528822 0.860782 12 1 0 -2.456948 2.060762 -1.022595 13 1 0 -3.368429 1.535148 0.034592 14 1 0 -1.943889 3.527056 -0.865475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.103311 3.529805 3.103392 1.993097 1.070000 12 H 1.993115 2.869048 3.108695 2.614219 1.604671 13 H 1.993115 3.282493 3.840380 3.452511 2.262494 14 H 3.102869 3.529183 3.103238 1.993097 1.070000 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.413344 4.989355 4.320917 2.494678 0.000000 11 H 1.993366 4.017195 4.603831 4.017109 2.453681 12 H 1.070000 2.668696 3.839094 4.159306 3.498793 13 H 1.070000 2.262232 4.156875 4.938399 4.396736 14 H 1.993366 4.016710 4.603411 4.017101 2.454191 11 12 13 14 11 H 0.000000 12 H 2.442320 0.000000 13 H 2.585527 1.491547 0.000000 14 H 1.726259 1.561388 2.609049 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018079 1.398000 -0.033536 2 6 0 1.246592 0.737820 0.003740 3 6 0 1.289271 -0.656186 0.015802 4 6 0 0.103019 -1.390656 -0.008218 5 6 0 -1.125175 -0.730562 -0.045005 6 6 0 -1.167668 0.663867 -0.058062 7 1 0 -0.015340 2.497058 -0.043490 8 1 0 2.181252 1.316878 0.022292 9 1 0 2.257577 -1.176623 0.044549 10 1 0 0.136919 -2.489772 0.001358 11 1 0 -1.640928 -1.070789 -0.918587 12 1 0 -1.446636 0.479740 0.958390 13 1 0 -1.972903 1.365774 -0.119895 14 1 0 -1.684647 -1.055963 0.807054 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4554995 5.3590880 2.7782571 Standard basis: VSTO-3G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.7102331626 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.668D+00 DiagD=T ESCF= 10.203782 Diff= 0.587D+01 RMSDP= 0.250D+00. It= 2 PL= 0.519D-01 DiagD=T ESCF= 4.598417 Diff=-0.561D+01 RMSDP= 0.753D-02. It= 3 PL= 0.198D-01 DiagD=F ESCF= 4.152479 Diff=-0.446D+00 RMSDP= 0.437D-02. It= 4 PL= 0.941D-02 DiagD=F ESCF= 4.060240 Diff=-0.922D-01 RMSDP= 0.806D-03. It= 5 PL= 0.529D-02 DiagD=F ESCF= 4.086897 Diff= 0.267D-01 RMSDP= 0.472D-03. 3-point extrapolation. It= 6 PL= 0.313D-02 DiagD=F ESCF= 4.085893 Diff=-0.100D-02 RMSDP= 0.775D-03. It= 7 PL= 0.131D-01 DiagD=F ESCF= 4.084401 Diff=-0.149D-02 RMSDP= 0.729D-03. It= 8 PL= 0.498D-02 DiagD=F ESCF= 4.086839 Diff= 0.244D-02 RMSDP= 0.467D-03. It= 9 PL= 0.301D-02 DiagD=F ESCF= 4.085890 Diff=-0.949D-03 RMSDP= 0.792D-03. It= 10 PL= 0.237D-03 DiagD=F ESCF= 4.084224 Diff=-0.167D-02 RMSDP= 0.270D-04. It= 11 PL= 0.122D-03 DiagD=F ESCF= 4.085282 Diff= 0.106D-02 RMSDP= 0.149D-04. It= 12 PL= 0.653D-04 DiagD=F ESCF= 4.085281 Diff=-0.125D-05 RMSDP= 0.169D-04. It= 13 PL= 0.677D-05 DiagD=F ESCF= 4.085280 Diff=-0.106D-05 RMSDP= 0.899D-06. It= 14 PL= 0.337D-05 DiagD=F ESCF= 4.085280 Diff= 0.570D-06 RMSDP= 0.467D-06. It= 15 PL= 0.224D-05 DiagD=F ESCF= 4.085280 Diff=-0.960D-09 RMSDP= 0.707D-06. It= 16 PL= 0.397D-06 DiagD=F ESCF= 4.085280 Diff=-0.126D-08 RMSDP= 0.596D-07. Energy= 0.150134222610 NIter= 17. Dipole moment= -0.224114 0.039011 0.211108 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.49854 -1.20093 -1.16931 -0.87631 -0.85451 Alpha occ. eigenvalues -- -0.65689 -0.61566 -0.59214 -0.56445 -0.51821 Alpha occ. eigenvalues -- -0.50847 -0.43802 -0.43442 -0.42561 -0.40748 Alpha occ. eigenvalues -- -0.29658 Alpha virt. eigenvalues -- 0.00300 0.07682 0.11625 0.14449 0.14957 Alpha virt. eigenvalues -- 0.16023 0.16146 0.17274 0.17879 0.18293 Alpha virt. eigenvalues -- 0.18673 0.18917 0.19950 0.21539 0.21618 Alpha virt. eigenvalues -- 0.22549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138120 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158751 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.134003 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166241 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.075298 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.180738 7 H 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 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.873832 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873331 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.868246 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.925088 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.920982 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 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.875553 0.000000 14 H 0.000000 0.937044 Mulliken atomic charges: 1 1 C -0.138120 2 C -0.158751 3 C -0.134003 4 C -0.166241 5 C -0.075298 6 C -0.180738 7 H 0.126168 8 H 0.127227 9 H 0.126669 10 H 0.131754 11 H 0.074912 12 H 0.079018 13 H 0.124447 14 H 0.062956 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011952 2 C -0.031524 3 C -0.007334 4 C -0.034486 5 C 0.062570 6 C 0.022727 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.098645160 -0.074170836 0.018515890 2 6 -0.064471903 -0.043930055 0.000371824 3 6 0.004387281 0.079796905 -0.000305632 4 6 0.122584520 -0.055819707 -0.000399909 5 6 -0.002801924 0.102055950 0.063127295 6 6 -0.058326723 -0.067835281 -0.036871825 7 1 0.000328418 -0.000502242 0.000276450 8 1 0.000264127 0.000510476 -0.000449880 9 1 -0.000136204 -0.000513680 0.000111825 10 1 -0.000964706 0.000357298 0.001131916 11 1 -0.014398939 0.035834054 0.039860023 12 1 -0.027730905 -0.032265766 -0.096265968 13 1 -0.046541742 0.010013799 0.046809775 14 1 -0.010836460 0.046469083 -0.035911783 ------------------------------------------------------------------- Cartesian Forces: Max 0.122584520 RMS 0.046840167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.171928428 RMS 0.043582003 Search for a local minimum. Step number 1 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. RFO step: Lambda= 4.19197752D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.10584430 RMS(Int)= 0.02459271 Iteration 2 RMS(Cart)= 0.02410287 RMS(Int)= 0.01183135 Iteration 3 RMS(Cart)= 0.00090601 RMS(Int)= 0.01181442 Iteration 4 RMS(Cart)= 0.00003981 RMS(Int)= 0.01181440 Iteration 5 RMS(Cart)= 0.00000307 RMS(Int)= 0.01181440 Iteration 6 RMS(Cart)= 0.00000024 RMS(Int)= 0.01181440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.03672 0.00000 -0.05794 -0.05783 2.57864 R2 2.63584 0.08992 0.00000 0.09964 0.10336 2.73920 R3 2.07796 0.00027 0.00000 -0.00514 -0.00514 2.07282 R4 2.63562 0.05723 0.00000 0.06648 0.06278 2.69841 R5 2.07805 -0.00031 0.00000 -0.00458 -0.00458 2.07347 R6 2.63697 -0.03679 0.00000 -0.05551 -0.05945 2.57753 R7 2.07809 -0.00014 0.00000 -0.00364 -0.00364 2.07446 R8 2.63584 0.09838 0.00000 0.11276 0.11238 2.74822 R9 2.07809 -0.00017 0.00000 -0.00681 -0.00681 2.07129 R10 2.63643 0.17193 0.00000 0.18446 0.18825 2.82468 R11 2.02201 0.05476 0.00000 0.07336 0.07336 2.09537 R12 2.02201 0.05594 0.00000 0.07955 0.07955 2.10156 R13 2.02201 0.08664 0.00000 0.10484 0.10484 2.12685 R14 2.02201 0.04469 0.00000 0.06239 0.06239 2.08440 A1 2.09437 0.00782 0.00000 0.00747 0.00962 2.10398 A2 2.09435 -0.00447 0.00000 0.02129 0.01565 2.11000 A3 2.09447 -0.00336 0.00000 -0.02877 -0.03442 2.06006 A4 2.09455 0.02046 0.00000 0.01770 0.01618 2.11073 A5 2.09406 -0.00973 0.00000 -0.00907 -0.00837 2.08569 A6 2.09458 -0.01075 0.00000 -0.00861 -0.00791 2.08667 A7 2.09429 0.02277 0.00000 0.02598 0.02013 2.11442 A8 2.09462 -0.01192 0.00000 -0.01448 -0.01188 2.08274 A9 2.09427 -0.01085 0.00000 -0.01149 -0.00902 2.08526 A10 2.09429 0.01329 0.00000 0.02829 0.02587 2.12016 A11 2.09407 -0.00559 0.00000 0.01829 0.01887 2.11294 A12 2.09483 -0.00770 0.00000 -0.04656 -0.04588 2.04895 A13 2.09448 -0.04155 0.00000 -0.06971 -0.06250 2.03198 A14 1.87076 0.01415 0.00000 0.03409 0.02901 1.89977 A15 1.87076 -0.00037 0.00000 -0.00437 -0.00546 1.86530 A16 1.87076 0.01621 0.00000 0.06842 0.06735 1.93811 A17 1.87076 0.03054 0.00000 -0.00567 -0.00679 1.86397 A18 1.87697 -0.01895 0.00000 -0.02105 -0.02206 1.85490 A19 2.09440 -0.02279 0.00000 -0.00960 -0.03754 2.05686 A20 1.87078 -0.01838 0.00000 0.01944 0.00848 1.87926 A21 1.87078 0.04134 0.00000 0.07598 0.02389 1.89466 A22 1.39698 0.10492 0.00000 0.30000 0.29132 1.68830 A23 2.31736 -0.02700 0.00000 -0.08846 -0.13831 2.17905 A24 1.54237 0.09548 0.00000 0.16274 0.13331 1.67567 D1 0.00056 0.02332 0.00000 0.11796 0.11605 0.11661 D2 3.14078 0.01022 0.00000 0.13156 0.13239 -3.01002 D3 -3.14112 -0.00446 0.00000 -0.03206 -0.03165 3.11042 D4 0.00026 -0.03275 0.00000 -0.26156 -0.25537 -0.25511 D5 1.54060 0.07511 0.00000 0.10399 0.08765 1.62825 D6 -3.14124 -0.00496 0.00000 -0.11153 -0.11182 3.03012 D7 -0.00099 -0.00370 0.00000 0.04138 0.04494 0.04395 D8 3.14093 -0.00522 0.00000 -0.00051 0.00226 -3.13999 D9 -3.14120 0.00940 0.00000 0.02778 0.02860 -3.11261 D10 0.00060 -0.00654 0.00000 -0.05716 -0.05515 -0.05456 D11 -3.14153 -0.00574 0.00000 -0.00384 -0.00216 3.13950 D12 -3.14132 -0.00502 0.00000 -0.01528 -0.01241 3.12945 D13 0.00023 -0.00289 0.00000 -0.08644 -0.08694 -0.08671 D14 2.13644 0.00129 0.00000 -0.01394 -0.01712 2.11932 D15 -3.14083 -0.00370 0.00000 -0.13981 -0.13809 3.00426 D16 -0.00066 0.02254 0.00000 0.24583 0.23581 0.23516 D17 -1.81904 -0.01485 0.00000 0.05770 0.06300 -1.75603 D18 -2.13687 0.01937 0.00000 0.19006 0.18525 -1.95162 Item Value Threshold Converged? Maximum Force 0.171928 0.000450 NO RMS Force 0.043582 0.000300 NO Maximum Displacement 0.406796 0.001800 NO RMS Displacement 0.112613 0.001200 NO Predicted change in Energy=-1.296225D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599920 0.525570 0.019099 2 6 0 -0.235546 0.547658 0.015908 3 6 0 0.478558 1.784051 -0.003783 4 6 0 -0.178416 2.978858 0.031316 5 6 0 -1.631076 3.047228 0.022492 6 6 0 -2.357001 1.751051 -0.142595 7 1 0 -2.147847 -0.424558 0.004887 8 1 0 0.320162 -0.398444 0.014374 9 1 0 1.576230 1.771080 -0.007429 10 1 0 0.371212 3.927077 0.018104 11 1 0 -1.970159 3.580264 0.933742 12 1 0 -2.588189 1.867873 -1.237862 13 1 0 -3.396720 1.565931 0.175778 14 1 0 -1.918819 3.688747 -0.839145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364556 0.000000 3 C 2.429891 1.427936 0.000000 4 C 2.835392 2.431920 1.363969 0.000000 5 C 2.521852 2.862760 2.459036 1.454295 0.000000 6 C 1.449524 2.444146 2.839147 2.506789 1.494756 7 H 1.096891 2.145278 3.431623 3.932252 3.510080 8 H 2.130854 1.097234 2.188311 3.413947 3.959804 9 H 3.411734 2.186285 1.097755 2.130496 3.451994 10 H 3.931363 3.433458 2.145824 1.096077 2.187079 11 H 3.210110 3.612202 3.178294 2.094375 1.108820 12 H 2.087679 2.974867 3.306799 2.941447 1.973686 13 H 2.082160 3.324975 3.885563 3.517772 2.309813 14 H 3.293018 3.664828 3.173817 2.071388 1.112098 6 7 8 9 10 6 C 0.000000 7 H 2.190610 0.000000 8 H 3.436884 2.468165 0.000000 9 H 3.935605 4.323162 2.506993 0.000000 10 H 3.493432 5.028177 4.325824 2.470030 0.000000 11 H 2.157353 4.114966 4.681979 4.090945 2.537852 12 H 1.125480 2.644535 3.893943 4.343470 3.817831 13 H 1.103016 2.356042 4.207140 4.980551 4.449403 14 H 2.105197 4.205250 4.737791 4.072416 2.456811 11 12 13 14 11 H 0.000000 12 H 2.833745 0.000000 13 H 2.582077 1.656281 0.000000 14 H 1.776944 1.980560 2.778598 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405619 -1.362599 -0.081733 2 6 0 -1.395098 -0.425522 -0.012230 3 6 0 -1.084565 0.967056 0.045191 4 6 0 0.205446 1.405448 -0.018802 5 6 0 1.321471 0.475034 -0.080367 6 6 0 0.985540 -0.975988 0.046049 7 1 0 -0.643871 -2.433201 -0.096509 8 1 0 -2.443610 -0.747798 0.013938 9 1 0 -1.901365 1.698263 0.102108 10 1 0 0.442091 2.474840 0.023443 11 1 0 1.900286 0.670606 -1.005682 12 1 0 1.272072 -1.083885 1.129083 13 1 0 1.615055 -1.803172 -0.322901 14 1 0 1.996290 0.723780 0.767871 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1816618 5.1469461 2.6702686 Standard basis: VSTO-3G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.9062030651 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.722D+00 DiagD=T ESCF= 100.802381 Diff= 0.965D+02 RMSDP= 0.250D+00. It= 2 PL= 0.795D-01 DiagD=T ESCF= 13.022632 Diff=-0.878D+02 RMSDP= 0.391D-01. It= 3 PL= 0.389D-01 DiagD=F ESCF= 2.668314 Diff=-0.104D+02 RMSDP= 0.265D-01. It= 4 PL= 0.420D-02 DiagD=F ESCF= -0.195176 Diff=-0.286D+01 RMSDP= 0.388D-02. It= 5 PL= 0.371D-02 DiagD=F ESCF= 1.323418 Diff= 0.152D+01 RMSDP= 0.151D-02. It= 6 PL= 0.163D-02 DiagD=F ESCF= 1.309295 Diff=-0.141D-01 RMSDP= 0.706D-03. It= 7 PL= 0.241D-03 DiagD=F ESCF= 1.307003 Diff=-0.229D-02 RMSDP= 0.514D-04. It= 8 PL= 0.126D-03 DiagD=F ESCF= 1.307814 Diff= 0.811D-03 RMSDP= 0.226D-04. It= 9 PL= 0.741D-04 DiagD=F ESCF= 1.307811 Diff=-0.300D-05 RMSDP= 0.175D-04. It= 10 PL= 0.195D-04 DiagD=F ESCF= 1.307810 Diff=-0.111D-05 RMSDP= 0.238D-05. It= 11 PL= 0.108D-04 DiagD=F ESCF= 1.307810 Diff= 0.506D-06 RMSDP= 0.111D-05. It= 12 PL= 0.634D-05 DiagD=F ESCF= 1.307810 Diff=-0.616D-08 RMSDP= 0.135D-05. It= 13 PL= 0.589D-06 DiagD=F ESCF= 1.307810 Diff=-0.541D-08 RMSDP= 0.110D-06. It= 14 PL= 0.272D-06 DiagD=F ESCF= 1.307810 Diff= 0.306D-08 RMSDP= 0.412D-07. Energy= 0.048062078592 NIter= 15. Dipole moment= 0.181762 -0.046965 0.115705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042246819 -0.013495499 -0.001453339 2 6 -0.028523634 -0.015782800 0.000734048 3 6 -0.000910818 0.033184229 0.004449764 4 6 0.031715317 -0.031013112 -0.004121257 5 6 -0.015417857 0.015118219 0.020027512 6 6 -0.014391881 -0.003213555 -0.036533917 7 1 -0.001544644 -0.001053257 0.003073393 8 1 0.003743871 -0.000081477 0.002014271 9 1 0.001774683 -0.002902511 -0.000862167 10 1 0.000605416 0.002293201 0.002092610 11 1 -0.004071016 0.005239915 0.011089701 12 1 -0.002884224 -0.013833044 -0.019666707 13 1 -0.008156597 0.014116839 0.026572599 14 1 -0.004185435 0.011422851 -0.007416511 ------------------------------------------------------------------- Cartesian Forces: Max 0.042246819 RMS 0.015841499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039992355 RMS 0.012572672 Search for a local minimum. Step number 2 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.4901787E-01 0.8764048E-01 0.5593063 Update second derivatives using D2CorL and points 1 2 Trust test= 7.87D-01 RLast= 6.93D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 3.40729757D-03. Quartic linear search produced a step of 0.48440. Iteration 1 RMS(Cart)= 0.09843785 RMS(Int)= 0.02300173 Iteration 2 RMS(Cart)= 0.02740749 RMS(Int)= 0.01105941 Iteration 3 RMS(Cart)= 0.00049454 RMS(Int)= 0.01104960 Iteration 4 RMS(Cart)= 0.00000667 RMS(Int)= 0.01104960 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.01104960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57864 -0.01816 -0.02801 -0.02318 -0.05002 2.52862 R2 2.73920 0.02898 0.05007 0.00445 0.05601 2.79521 R3 2.07282 0.00164 -0.00249 0.00694 0.00445 2.07727 R4 2.69841 0.01279 0.03041 -0.00666 0.02321 2.72161 R5 2.07347 0.00196 -0.00222 0.00833 0.00612 2.07959 R6 2.57753 -0.01982 -0.02880 -0.02464 -0.05528 2.52225 R7 2.07446 0.00181 -0.00176 0.00750 0.00573 2.08019 R8 2.74822 0.02688 0.05444 -0.00605 0.04703 2.79525 R9 2.07129 0.00226 -0.00330 0.01002 0.00673 2.07801 R10 2.82468 0.02340 0.09119 -0.08606 0.00612 2.83080 R11 2.09537 0.01288 0.03554 -0.01061 0.02493 2.12029 R12 2.10156 0.01342 0.03854 -0.01006 0.02848 2.13004 R13 2.12685 0.01830 0.05078 -0.02824 0.02254 2.14939 R14 2.08440 0.01299 0.03022 0.00142 0.03164 2.11604 A1 2.10398 0.00913 0.00466 0.03676 0.03769 2.14167 A2 2.11000 -0.00413 0.00758 0.00396 0.00773 2.11772 A3 2.06006 -0.00533 -0.01667 -0.01581 -0.03635 2.02370 A4 2.11073 0.00187 0.00784 -0.02275 -0.01607 2.09466 A5 2.08569 0.00236 -0.00405 0.03854 0.03496 2.12065 A6 2.08667 -0.00417 -0.00383 -0.01544 -0.01879 2.06788 A7 2.11442 0.00121 0.00975 -0.02242 -0.01762 2.09680 A8 2.08274 -0.00360 -0.00575 -0.01251 -0.01677 2.06597 A9 2.08526 0.00241 -0.00437 0.03788 0.03504 2.12029 A10 2.12016 0.00718 0.01253 0.02193 0.02774 2.14790 A11 2.11294 -0.00280 0.00914 -0.00081 0.00900 2.12194 A12 2.04895 -0.00424 -0.02222 -0.01539 -0.03684 2.01211 A13 2.03198 -0.00656 -0.03027 0.00183 -0.02997 2.00201 A14 1.89977 0.00237 0.01405 -0.00335 0.00559 1.90536 A15 1.86530 0.00291 -0.00264 0.03380 0.03253 1.89784 A16 1.93811 0.00093 0.03263 -0.02237 0.01229 1.95040 A17 1.86397 0.00598 -0.00329 -0.02066 -0.02255 1.84142 A18 1.85490 -0.00557 -0.01069 0.01435 0.00498 1.85988 A19 2.05686 -0.01426 -0.01818 -0.03430 -0.07190 1.98496 A20 1.87926 -0.00413 0.00411 0.05636 0.04610 1.92536 A21 1.89466 0.00671 0.01157 0.02632 -0.00427 1.89040 A22 1.68830 0.03092 0.14111 0.07310 0.20511 1.89340 A23 2.17905 -0.03306 -0.06699 -0.16128 -0.26982 1.90923 A24 1.67567 0.03999 0.06457 0.15490 0.18047 1.85614 D1 0.11661 0.00563 0.05621 -0.02060 0.03330 0.14991 D2 -3.01002 0.00075 0.06413 -0.04742 0.01725 -2.99277 D3 3.11042 0.00254 -0.01533 0.17800 0.16623 -3.00653 D4 -0.25511 -0.00670 -0.12370 -0.05794 -0.17338 -0.42849 D5 1.62825 0.02168 0.04246 0.05237 0.07505 1.70330 D6 3.03012 -0.00375 -0.05416 -0.25245 -0.30291 2.72721 D7 0.04395 -0.00049 0.02177 0.01820 0.04388 0.08783 D8 -3.13999 0.00036 0.00110 0.10038 0.10285 -3.03715 D9 -3.11261 0.00445 0.01385 0.04549 0.05991 -3.05270 D10 -0.05456 -0.00046 -0.02672 0.06786 0.04162 -0.01294 D11 3.13950 -0.00358 -0.00104 -0.06432 -0.06687 3.07263 D12 3.12945 -0.00117 -0.00601 -0.01323 -0.01794 3.11151 D13 -0.08671 -0.00270 -0.04211 -0.14427 -0.18823 -0.27494 D14 2.11932 -0.00456 -0.00829 -0.17634 -0.19020 1.92912 D15 3.00426 0.00033 -0.06689 -0.01638 -0.08484 2.91943 D16 0.23516 0.00344 0.11423 0.13060 0.22879 0.46395 D17 -1.75603 -0.00596 0.03052 0.02998 0.07062 -1.68541 D18 -1.95162 0.00474 0.08974 0.15345 0.23496 -1.71665 Item Value Threshold Converged? Maximum Force 0.039992 0.000450 NO RMS Force 0.012573 0.000300 NO Maximum Displacement 0.354372 0.001800 NO RMS Displacement 0.110655 0.001200 NO Predicted change in Energy=-1.677505D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569688 0.541714 -0.031876 2 6 0 -0.233064 0.542578 0.030664 3 6 0 0.489055 1.788147 -0.005677 4 6 0 -0.173084 2.947031 -0.000429 5 6 0 -1.649545 3.032812 0.025703 6 6 0 -2.356987 1.759461 -0.323714 7 1 0 -2.148491 -0.380428 0.119719 8 1 0 0.339461 -0.393777 0.111243 9 1 0 1.588282 1.754294 -0.053548 10 1 0 0.354151 3.911306 0.036953 11 1 0 -1.977879 3.430956 1.021990 12 1 0 -2.637787 1.793552 -1.425388 13 1 0 -3.319632 1.700788 0.245261 14 1 0 -1.982323 3.783952 -0.746017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338086 0.000000 3 C 2.406804 1.440216 0.000000 4 C 2.781554 2.405402 1.334716 0.000000 5 C 2.493043 2.864910 2.474628 1.479182 0.000000 6 C 1.479161 2.473345 2.863900 2.506844 1.497995 7 H 1.099245 2.128081 3.416884 3.871518 3.450796 8 H 2.130839 1.100471 2.190169 3.381740 3.962950 9 H 3.382838 2.189212 1.100789 2.127875 3.482013 10 H 3.880727 3.419531 2.127867 1.099636 2.187847 11 H 3.102414 3.517078 3.136987 2.129979 1.122011 12 H 2.156342 3.076965 3.434058 3.071772 2.148966 13 H 2.117206 3.303696 3.817945 3.393266 2.147483 14 H 3.345501 3.764260 3.261756 2.128306 1.127167 6 7 8 9 10 6 C 0.000000 7 H 2.195275 0.000000 8 H 3.477995 2.488002 0.000000 9 H 3.954512 4.307033 2.490164 0.000000 10 H 3.480055 4.968808 4.305748 2.486759 0.000000 11 H 2.179114 3.920440 4.563782 4.084787 2.576703 12 H 1.137408 2.711633 4.001206 4.443326 3.946520 13 H 1.119759 2.391400 4.218308 4.917293 4.292606 14 H 2.101732 4.256663 4.855821 4.165123 2.467463 11 12 13 14 11 H 0.000000 12 H 3.017653 0.000000 13 H 2.323164 1.806816 0.000000 14 H 1.802908 2.202923 2.666571 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084315 -1.390369 -0.075128 2 6 0 -1.256718 -0.746783 -0.033404 3 6 0 -1.286879 0.689940 0.062205 4 6 0 -0.151227 1.389126 0.008352 5 6 0 1.179142 0.758037 -0.132444 6 6 0 1.208985 -0.711306 0.157605 7 1 0 -0.031711 -2.470257 -0.273664 8 1 0 -2.212803 -1.290368 -0.071531 9 1 0 -2.261008 1.184975 0.195433 10 1 0 -0.151163 2.488745 0.014576 11 1 0 1.590788 0.989357 -1.150260 12 1 0 1.544760 -0.859612 1.234154 13 1 0 1.984275 -1.201384 -0.484742 14 1 0 1.882929 1.226673 0.612923 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2560349 5.0442417 2.6901642 Standard basis: VSTO-3G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.6783851429 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.674D+00 DiagD=T ESCF= 7.831112 Diff= 0.349D+01 RMSDP= 0.250D+00. It= 2 PL= 0.525D-01 DiagD=T ESCF= 1.434894 Diff=-0.640D+01 RMSDP= 0.796D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.899923 Diff=-0.535D+00 RMSDP= 0.402D-02. It= 4 PL= 0.216D-02 DiagD=F ESCF= 0.803469 Diff=-0.965D-01 RMSDP= 0.516D-03. It= 5 PL= 0.907D-03 DiagD=F ESCF= 0.828137 Diff= 0.247D-01 RMSDP= 0.249D-03. It= 6 PL= 0.411D-03 DiagD=F ESCF= 0.827764 Diff=-0.373D-03 RMSDP= 0.229D-03. It= 7 PL= 0.494D-04 DiagD=F ESCF= 0.827548 Diff=-0.216D-03 RMSDP= 0.204D-04. It= 8 PL= 0.258D-04 DiagD=F ESCF= 0.827638 Diff= 0.898D-04 RMSDP= 0.114D-04. 3-point extrapolation. It= 9 PL= 0.150D-04 DiagD=F ESCF= 0.827637 Diff=-0.714D-06 RMSDP= 0.139D-04. It= 10 PL= 0.101D-03 DiagD=F ESCF= 0.827631 Diff=-0.600D-05 RMSDP= 0.329D-04. It= 11 PL= 0.437D-04 DiagD=F ESCF= 0.827639 Diff= 0.846D-05 RMSDP= 0.186D-04. It= 12 PL= 0.253D-04 DiagD=F ESCF= 0.827638 Diff=-0.189D-05 RMSDP= 0.240D-04. It= 13 PL= 0.227D-05 DiagD=F ESCF= 0.827636 Diff=-0.202D-05 RMSDP= 0.701D-06. It= 14 PL= 0.110D-05 DiagD=F ESCF= 0.827637 Diff= 0.112D-05 RMSDP= 0.370D-06. It= 15 PL= 0.618D-06 DiagD=F ESCF= 0.827637 Diff=-0.751D-09 RMSDP= 0.430D-06. It= 16 PL= 0.102D-06 DiagD=F ESCF= 0.827637 Diff=-0.660D-09 RMSDP= 0.292D-07. Energy= 0.030415681566 NIter= 17. Dipole moment= 0.172316 0.012044 0.009218 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008014874 -0.006946631 -0.003715241 2 6 0.003655459 -0.008476027 0.000105910 3 6 0.011812518 -0.002745480 -0.005130686 4 6 -0.001639244 0.013207790 0.004151219 5 6 0.001571716 0.016596850 -0.006197398 6 6 -0.009661379 -0.010597038 -0.000350998 7 1 -0.000740716 -0.001625145 -0.003092044 8 1 0.000843586 0.000963637 0.003086509 9 1 -0.000089568 -0.001184872 0.001660900 10 1 0.000751819 0.001184518 -0.001421978 11 1 0.000328285 -0.001322565 0.002003204 12 1 0.003056096 -0.004995811 0.006183722 13 1 -0.003965462 0.000756535 0.000630065 14 1 0.002091764 0.005184237 0.002086816 ------------------------------------------------------------------- Cartesian Forces: Max 0.016596850 RMS 0.005486254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021875623 RMS 0.004974119 Search for a local minimum. Step number 3 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.2603396E-02 0.2939440E-01 0.8856775E-01 Update second derivatives using D2CorL and points 2 3 Trust test= 1.05D+00 RLast= 7.42D-01 DXMaxT set to 6.00D-01 RFO step: Lambda= 9.17894553D-04. Quartic linear search produced a step of -0.07914. Iteration 1 RMS(Cart)= 0.06516163 RMS(Int)= 0.00281529 Iteration 2 RMS(Cart)= 0.00278400 RMS(Int)= 0.00078983 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00078982 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52862 0.01026 0.00396 0.01443 0.01829 2.54691 R2 2.79521 0.00497 -0.00443 0.01973 0.01507 2.81028 R3 2.07727 0.00133 -0.00035 0.00531 0.00495 2.08223 R4 2.72161 0.01136 -0.00184 0.02984 0.02815 2.74977 R5 2.07959 -0.00016 -0.00048 0.00087 0.00039 2.07998 R6 2.52225 0.01494 0.00437 0.02408 0.02873 2.55098 R7 2.08019 -0.00013 -0.00045 0.00088 0.00043 2.08062 R8 2.79525 0.00511 -0.00372 0.01689 0.01330 2.80855 R9 2.07801 0.00135 -0.00053 0.00599 0.00545 2.08346 R10 2.83080 0.02188 -0.00048 0.04179 0.04110 2.87190 R11 2.12029 0.00121 -0.00197 0.00498 0.00301 2.12330 R12 2.13004 0.00141 -0.00225 0.00654 0.00428 2.13432 R13 2.14939 -0.00689 -0.00178 -0.02395 -0.02573 2.12366 R14 2.11604 0.00369 -0.00250 0.01534 0.01284 2.12888 A1 2.14167 -0.00239 -0.00298 -0.00410 -0.00733 2.13434 A2 2.11772 0.00145 -0.00061 0.01042 0.00899 2.12671 A3 2.02370 0.00092 0.00288 -0.00711 -0.00499 2.01871 A4 2.09466 0.00143 0.00127 0.00207 0.00312 2.09777 A5 2.12065 0.00059 -0.00277 0.01470 0.01055 2.13119 A6 2.06788 -0.00202 0.00149 -0.01685 -0.01671 2.05117 A7 2.09680 0.00156 0.00139 0.00129 0.00248 2.09927 A8 2.06597 -0.00202 0.00133 -0.01520 -0.01594 2.05003 A9 2.12029 0.00049 -0.00277 0.01534 0.01043 2.13072 A10 2.14790 -0.00187 -0.00220 -0.00351 -0.00537 2.14253 A11 2.12194 0.00094 -0.00071 0.00964 0.00742 2.12936 A12 2.01211 0.00108 0.00292 -0.00263 -0.00120 2.01091 A13 2.00201 -0.00085 0.00237 -0.00762 -0.00504 1.99697 A14 1.90536 -0.00198 -0.00044 -0.02987 -0.03118 1.87419 A15 1.89784 -0.00097 -0.00257 0.01187 0.00886 1.90669 A16 1.95040 -0.00266 -0.00097 -0.02999 -0.03227 1.91813 A17 1.84142 0.01001 0.00178 0.06431 0.06564 1.90706 A18 1.85988 -0.00335 -0.00039 -0.00369 -0.00449 1.85539 A19 1.98496 0.00329 0.00569 0.00324 0.00983 1.99478 A20 1.92536 -0.00717 -0.00365 -0.04979 -0.05283 1.87253 A21 1.89040 0.00281 0.00034 0.02800 0.02979 1.92019 A22 1.89340 0.00174 -0.01623 0.03150 0.01553 1.90893 A23 1.90923 0.00057 0.02135 -0.03947 -0.01664 1.89260 A24 1.85614 -0.00155 -0.01428 0.02779 0.01485 1.87099 D1 0.14991 -0.00102 -0.00264 -0.04774 -0.04998 0.09993 D2 -2.99277 -0.00304 -0.00136 -0.13302 -0.13478 -3.12756 D3 -3.00653 -0.00237 -0.01316 -0.11410 -0.12777 -3.13431 D4 -0.42849 0.00243 0.01372 0.00754 0.02061 -0.40788 D5 1.70330 0.00166 -0.00594 0.01352 0.00840 1.71171 D6 2.72721 0.00370 0.02397 0.07043 0.09379 2.82100 D7 0.08783 0.00056 -0.00347 0.05456 0.05103 0.13886 D8 -3.03715 -0.00167 -0.00814 -0.04194 -0.04913 -3.08628 D9 -3.05270 0.00251 -0.00474 0.13726 0.13200 -2.92070 D10 -0.01294 -0.00096 -0.00329 -0.01928 -0.02250 -0.03545 D11 3.07263 0.00255 0.00529 0.05953 0.06523 3.13787 D12 3.11151 0.00131 0.00142 0.07998 0.08215 -3.08953 D13 -0.27494 0.00331 0.01490 -0.01778 -0.00270 -0.27764 D14 1.92912 -0.00255 0.01505 -0.08860 -0.07282 1.85630 D15 2.91943 0.00000 0.00671 -0.09240 -0.08521 2.83422 D16 0.46395 -0.00220 -0.01811 0.02587 0.00872 0.47267 D17 -1.68541 0.00349 -0.00559 0.06445 0.05867 -1.62674 D18 -1.71665 0.00343 -0.01859 0.09802 0.07951 -1.63714 Item Value Threshold Converged? Maximum Force 0.021876 0.000450 NO RMS Force 0.004974 0.000300 NO Maximum Displacement 0.224277 0.001800 NO RMS Displacement 0.065049 0.001200 NO Predicted change in Energy=-3.197528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580534 0.524832 -0.040798 2 6 0 -0.234864 0.533037 0.033877 3 6 0 0.494490 1.790026 -0.039453 4 6 0 -0.170295 2.964766 -0.021166 5 6 0 -1.653312 3.048854 0.028305 6 6 0 -2.368026 1.754428 -0.322786 7 1 0 -2.160510 -0.410167 0.018507 8 1 0 0.345775 -0.381244 0.229925 9 1 0 1.594315 1.740256 -0.027608 10 1 0 0.353678 3.933502 -0.071729 11 1 0 -1.936726 3.372878 1.066173 12 1 0 -2.613412 1.749684 -1.419450 13 1 0 -3.344987 1.723612 0.237321 14 1 0 -2.003123 3.867922 -0.666232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347765 0.000000 3 C 2.430317 1.455114 0.000000 4 C 2.818232 2.433208 1.349921 0.000000 5 C 2.526016 2.888141 2.490440 1.486222 0.000000 6 C 1.487134 2.483825 2.876725 2.527037 1.519743 7 H 1.101867 2.144290 3.448656 3.918252 3.496022 8 H 2.145910 1.100675 2.192965 3.394872 3.975244 9 H 3.399573 2.192500 1.101015 2.147863 3.501805 10 H 3.919332 3.452636 2.148338 1.102522 2.195591 11 H 3.076300 3.467948 3.104615 2.114034 1.123603 12 H 2.113712 3.041361 3.400746 3.066013 2.169246 13 H 2.151214 3.336424 3.850013 3.418472 2.159102 14 H 3.427244 3.839055 3.308862 2.142675 1.129435 6 7 8 9 10 6 C 0.000000 7 H 2.201140 0.000000 8 H 3.497328 2.515352 0.000000 9 H 3.973347 4.327257 2.475063 0.000000 10 H 3.495578 5.019635 4.325285 2.520209 0.000000 11 H 2.175915 3.931807 4.472420 4.041047 2.618219 12 H 1.123791 2.633969 4.002258 4.431961 3.922886 13 H 1.126554 2.450281 4.248787 4.946431 4.319636 14 H 2.172088 4.335399 4.937188 4.228045 2.431511 11 12 13 14 11 H 0.000000 12 H 3.044829 0.000000 13 H 2.321696 1.811291 0.000000 14 H 1.802971 2.329533 2.686089 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197717 -1.398861 -0.065849 2 6 0 -1.318975 -0.651387 -0.042740 3 6 0 -1.231359 0.795699 0.082247 4 6 0 -0.032947 1.413394 0.014820 5 6 0 1.245894 0.672593 -0.142147 6 6 0 1.151414 -0.814366 0.157262 7 1 0 -0.231974 -2.495607 -0.166284 8 1 0 -2.317214 -1.089221 -0.195402 9 1 0 -2.175808 1.357506 0.150240 10 1 0 0.065979 2.507967 0.102445 11 1 0 1.596759 0.828575 -1.198105 12 1 0 1.420206 -0.995802 1.233244 13 1 0 1.914287 -1.353742 -0.472199 14 1 0 2.029909 1.137899 0.524511 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1402249 5.0040827 2.6493427 Standard basis: VSTO-3G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.9250034942 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.675D+00 DiagD=T ESCF= 6.622902 Diff= 0.229D+01 RMSDP= 0.250D+00. It= 2 PL= 0.521D-01 DiagD=T ESCF= 1.206791 Diff=-0.542D+01 RMSDP= 0.655D-02. It= 3 PL= 0.145D-01 DiagD=F ESCF= 0.817650 Diff=-0.389D+00 RMSDP= 0.298D-02. It= 4 PL= 0.187D-02 DiagD=F ESCF= 0.760898 Diff=-0.568D-01 RMSDP= 0.307D-03. It= 5 PL= 0.802D-03 DiagD=F ESCF= 0.776302 Diff= 0.154D-01 RMSDP= 0.144D-03. It= 6 PL= 0.356D-03 DiagD=F ESCF= 0.776180 Diff=-0.122D-03 RMSDP= 0.130D-03. It= 7 PL= 0.390D-04 DiagD=F ESCF= 0.776111 Diff=-0.681D-04 RMSDP= 0.117D-04. It= 8 PL= 0.172D-04 DiagD=F ESCF= 0.776139 Diff= 0.277D-04 RMSDP= 0.653D-05. 3-point extrapolation. It= 9 PL= 0.803D-05 DiagD=F ESCF= 0.776139 Diff=-0.233D-06 RMSDP= 0.703D-05. It= 10 PL= 0.101D-03 DiagD=F ESCF= 0.776125 Diff=-0.140D-04 RMSDP= 0.422D-04. It= 11 PL= 0.509D-04 DiagD=F ESCF= 0.776143 Diff= 0.183D-04 RMSDP= 0.235D-04. It= 12 PL= 0.249D-04 DiagD=F ESCF= 0.776140 Diff=-0.300D-05 RMSDP= 0.264D-04. It= 13 PL= 0.258D-05 DiagD=F ESCF= 0.776138 Diff=-0.258D-05 RMSDP= 0.209D-05. It= 14 PL= 0.151D-05 DiagD=F ESCF= 0.776139 Diff= 0.117D-05 RMSDP= 0.124D-05. 3-point extrapolation. It= 15 PL= 0.876D-06 DiagD=F ESCF= 0.776139 Diff=-0.827D-08 RMSDP= 0.162D-05. It= 16 PL= 0.484D-05 DiagD=F ESCF= 0.776139 Diff=-0.420D-07 RMSDP= 0.292D-05. It= 17 PL= 0.204D-05 DiagD=F ESCF= 0.776139 Diff= 0.614D-07 RMSDP= 0.170D-05. It= 18 PL= 0.121D-05 DiagD=F ESCF= 0.776139 Diff=-0.155D-07 RMSDP= 0.231D-05. It= 19 PL= 0.803D-07 DiagD=F ESCF= 0.776139 Diff=-0.184D-07 RMSDP= 0.454D-07. Energy= 0.028523132533 NIter= 20. Dipole moment= 0.170084 -0.004676 -0.012131 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004415249 0.000438236 -0.005036439 2 6 -0.005047960 0.005668442 0.005028824 3 6 -0.006950830 0.004288066 0.006341625 4 6 0.002975057 -0.006892497 -0.007191262 5 6 0.003149288 0.001785298 -0.001746795 6 6 0.001002332 -0.000785447 0.003923730 7 1 0.001058940 0.001198956 0.001160993 8 1 -0.000454905 0.000665985 -0.002461400 9 1 -0.001478485 0.000280676 -0.002523609 10 1 0.000263240 -0.002132382 0.002023552 11 1 -0.000939656 -0.000313680 0.001303488 12 1 -0.000957788 0.000196902 -0.000987835 13 1 0.002026294 -0.001066633 -0.001475763 14 1 0.000939223 -0.003331921 0.001640891 ------------------------------------------------------------------- Cartesian Forces: Max 0.007191262 RMS 0.003202633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011169991 RMS 0.002458656 Search for a local minimum. Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2523556E-02 0.7577114E-02 0.3330497 Update second derivatives using D2CorL and points 3 4 Trust test= 5.92D-01 RLast= 3.46D-01 DXMaxT set to 6.00D-01 RFO step: Lambda= 1.36696529D-04. Quartic linear search produced a step of -0.27948. Iteration 1 RMS(Cart)= 0.01615577 RMS(Int)= 0.00060965 Iteration 2 RMS(Cart)= 0.00060810 RMS(Int)= 0.00032714 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00032714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54691 -0.00778 -0.00511 -0.00208 -0.00717 2.53973 R2 2.81028 -0.00412 -0.00421 -0.00135 -0.00571 2.80456 R3 2.08223 -0.00151 -0.00138 -0.00128 -0.00266 2.07957 R4 2.74977 -0.00541 -0.00787 0.00074 -0.00695 2.74281 R5 2.07998 -0.00123 -0.00011 -0.00232 -0.00242 2.07755 R6 2.55098 -0.01117 -0.00803 -0.00389 -0.01177 2.53921 R7 2.08062 -0.00152 -0.00012 -0.00280 -0.00292 2.07770 R8 2.80855 -0.00270 -0.00372 -0.00055 -0.00428 2.80427 R9 2.08346 -0.00184 -0.00152 -0.00181 -0.00334 2.08013 R10 2.87190 -0.00116 -0.01149 0.01410 0.00245 2.87435 R11 2.12330 0.00135 -0.00084 0.00275 0.00191 2.12521 R12 2.13432 -0.00372 -0.00120 -0.00529 -0.00649 2.12783 R13 2.12366 0.00117 0.00719 -0.00596 0.00124 2.12489 R14 2.12888 -0.00246 -0.00359 -0.00082 -0.00441 2.12446 A1 2.13434 -0.00066 0.00205 -0.00218 -0.00052 2.13382 A2 2.12671 -0.00003 -0.00251 0.00183 -0.00106 2.12565 A3 2.01871 0.00087 0.00139 0.00374 0.00476 2.02347 A4 2.09777 0.00151 -0.00087 0.00653 0.00552 2.10330 A5 2.13119 -0.00069 -0.00295 0.00154 -0.00202 2.12917 A6 2.05117 -0.00061 0.00467 -0.00458 -0.00052 2.05065 A7 2.09927 0.00143 -0.00069 0.00429 0.00346 2.10274 A8 2.05003 -0.00028 0.00445 -0.00198 0.00164 2.05167 A9 2.13072 -0.00091 -0.00291 0.00181 -0.00194 2.12878 A10 2.14253 -0.00045 0.00150 -0.00544 -0.00458 2.13794 A11 2.12936 -0.00096 -0.00207 -0.00094 -0.00408 2.12528 A12 2.01091 0.00151 0.00034 0.00817 0.00743 2.01833 A13 1.99697 -0.00071 0.00141 -0.00056 0.00095 1.99792 A14 1.87419 0.00104 0.00871 -0.00523 0.00376 1.87794 A15 1.90669 -0.00001 -0.00248 -0.00017 -0.00256 1.90413 A16 1.91813 0.00021 0.00902 -0.01069 -0.00140 1.91673 A17 1.90706 -0.00133 -0.01834 0.01768 -0.00058 1.90648 A18 1.85539 0.00097 0.00126 -0.00156 -0.00022 1.85517 A19 1.99478 -0.00110 -0.00275 0.00672 0.00362 1.99841 A20 1.87253 0.00085 0.01476 -0.01751 -0.00268 1.86985 A21 1.92019 -0.00097 -0.00833 0.00489 -0.00342 1.91677 A22 1.90893 -0.00027 -0.00434 -0.00287 -0.00711 1.90182 A23 1.89260 0.00174 0.00465 0.01023 0.01490 1.90749 A24 1.87099 -0.00023 -0.00415 -0.00233 -0.00646 1.86453 D1 0.09993 -0.00134 0.01397 -0.06063 -0.04686 0.05307 D2 -3.12756 0.00158 0.03767 -0.01164 0.02606 -3.10149 D3 -3.13431 0.00124 0.03571 -0.01458 0.02105 -3.11326 D4 -0.40788 0.00150 -0.00576 0.05961 0.05390 -0.35399 D5 1.71171 0.00106 -0.00235 0.04767 0.04525 1.75696 D6 2.82100 -0.00089 -0.02621 0.01629 -0.01002 2.81098 D7 0.13886 0.00018 -0.01426 0.01036 -0.00392 0.13494 D8 -3.08628 0.00321 0.01373 0.06487 0.07843 -3.00785 D9 -2.92070 -0.00260 -0.03689 -0.03669 -0.07356 -2.99425 D10 -0.03545 0.00181 0.00629 0.04039 0.04662 0.01117 D11 3.13787 -0.00195 -0.01823 -0.03112 -0.04913 3.08873 D12 -3.08953 -0.00140 -0.02296 -0.01652 -0.03964 -3.12917 D13 -0.27764 -0.00185 0.00075 -0.03669 -0.03592 -0.31356 D14 1.85630 -0.00129 0.02035 -0.05458 -0.03431 1.82199 D15 2.83422 0.00164 0.02381 0.03021 0.05420 2.88842 D16 0.47267 0.00012 -0.00244 -0.00914 -0.01163 0.46104 D17 -1.62674 -0.00003 -0.01640 0.01097 -0.00543 -1.63217 D18 -1.63714 -0.00088 -0.02222 0.00601 -0.01612 -1.65327 Item Value Threshold Converged? Maximum Force 0.011170 0.000450 NO RMS Force 0.002459 0.000300 NO Maximum Displacement 0.053683 0.001800 NO RMS Displacement 0.016194 0.001200 NO Predicted change in Energy=-7.665903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579710 0.523786 -0.054835 2 6 0 -0.240514 0.540993 0.057022 3 6 0 0.488892 1.793776 -0.014819 4 6 0 -0.169083 2.965108 -0.038512 5 6 0 -1.649488 3.049237 0.020291 6 6 0 -2.368302 1.752726 -0.320191 7 1 0 -2.155995 -0.410498 0.022743 8 1 0 0.342484 -0.377299 0.216770 9 1 0 1.586660 1.741969 -0.047280 10 1 0 0.362979 3.928720 -0.043321 11 1 0 -1.930318 3.379820 1.057888 12 1 0 -2.623059 1.752836 -1.415397 13 1 0 -3.341799 1.709495 0.240435 14 1 0 -2.000280 3.861717 -0.675911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343969 0.000000 3 C 2.427672 1.451434 0.000000 4 C 2.819607 2.427048 1.343693 0.000000 5 C 2.527532 2.877125 2.479936 1.483958 0.000000 6 C 1.484111 2.477513 2.873760 2.527009 1.521040 7 H 1.100459 2.139060 3.443206 3.917433 3.496616 8 H 2.140222 1.099393 2.188295 3.390951 3.968338 9 H 3.392629 2.189015 1.099469 2.139808 3.490869 10 H 3.920172 3.442523 2.138843 1.100755 2.197171 11 H 3.085127 3.451972 3.085258 2.115662 1.124615 12 H 2.109566 3.051737 3.412848 3.063888 2.165570 13 H 2.144306 3.319188 3.840111 3.423521 2.169629 14 H 3.421170 3.828992 3.302938 2.136227 1.126000 6 7 8 9 10 6 C 0.000000 7 H 2.200504 0.000000 8 H 3.489082 2.506221 0.000000 9 H 3.964382 4.318042 2.471638 0.000000 10 H 3.503070 5.017809 4.313915 2.505851 0.000000 11 H 2.176779 3.935602 4.470912 4.033992 2.602531 12 H 1.124445 2.639396 3.999485 4.426465 3.941254 13 H 1.124218 2.438830 4.234290 4.936957 4.327916 14 H 2.170212 4.331765 4.924904 4.213627 2.447377 11 12 13 14 11 H 0.000000 12 H 3.040412 0.000000 13 H 2.334629 1.805615 0.000000 14 H 1.800883 2.319930 2.696558 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152135 -1.406395 -0.048899 2 6 0 -1.290166 -0.691492 -0.056290 3 6 0 -1.252965 0.754273 0.066351 4 6 0 -0.081224 1.411119 0.033410 5 6 0 1.218002 0.715562 -0.140791 6 6 0 1.177369 -0.777130 0.148661 7 1 0 -0.154035 -2.500517 -0.166804 8 1 0 -2.275629 -1.166356 -0.165984 9 1 0 -2.211638 1.279488 0.184368 10 1 0 -0.031426 2.509953 0.075192 11 1 0 1.557794 0.889765 -1.198597 12 1 0 1.469498 -0.949598 1.220711 13 1 0 1.944465 -1.299507 -0.485810 14 1 0 1.987687 1.201156 0.522277 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1403905 5.0374199 2.6563668 Standard basis: VSTO-3G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.1089811286 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.674D+00 DiagD=T ESCF= 6.377923 Diff= 0.204D+01 RMSDP= 0.250D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 1.155842 Diff=-0.522D+01 RMSDP= 0.626D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= 0.793518 Diff=-0.362D+00 RMSDP= 0.275D-02. It= 4 PL= 0.185D-02 DiagD=F ESCF= 0.743953 Diff=-0.496D-01 RMSDP= 0.231D-03. It= 5 PL= 0.794D-03 DiagD=F ESCF= 0.757730 Diff= 0.138D-01 RMSDP= 0.995D-04. It= 6 PL= 0.354D-03 DiagD=F ESCF= 0.757669 Diff=-0.612D-04 RMSDP= 0.844D-04. It= 7 PL= 0.376D-04 DiagD=F ESCF= 0.757639 Diff=-0.302D-04 RMSDP= 0.611D-05. It= 8 PL= 0.161D-04 DiagD=F ESCF= 0.757651 Diff= 0.128D-04 RMSDP= 0.314D-05. It= 9 PL= 0.718D-05 DiagD=F ESCF= 0.757651 Diff=-0.587D-07 RMSDP= 0.321D-05. It= 10 PL= 0.526D-06 DiagD=F ESCF= 0.757651 Diff=-0.417D-07 RMSDP= 0.274D-06. It= 11 PL= 0.259D-06 DiagD=F ESCF= 0.757651 Diff= 0.183D-07 RMSDP= 0.154D-06. It= 12 PL= 0.153D-06 DiagD=F ESCF= 0.757651 Diff=-0.129D-09 RMSDP= 0.163D-06. It= 13 PL= 0.425D-07 DiagD=F ESCF= 0.757651 Diff=-0.106D-09 RMSDP= 0.206D-07. Energy= 0.027843719242 NIter= 14. Dipole moment= 0.168789 -0.000673 -0.008648 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001185041 0.000744869 0.001641047 2 6 -0.000887548 0.001455556 -0.000259566 3 6 -0.001652374 -0.000260264 -0.000885378 4 6 0.000285263 -0.001138435 0.001883445 5 6 0.000273013 0.000971140 -0.000887573 6 6 0.000637378 0.000536225 0.000201332 7 1 0.000346307 0.000172024 -0.000870578 8 1 0.000120681 -0.000018047 0.000073736 9 1 0.000045158 -0.000118523 0.000487074 10 1 0.000046084 -0.000472998 -0.001354320 11 1 -0.000609870 -0.000508671 0.000887605 12 1 -0.001033714 0.000171088 -0.001224428 13 1 0.001273026 0.000219196 -0.000074546 14 1 -0.000028445 -0.001753160 0.000382151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001883445 RMS 0.000856679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001980237 RMS 0.000758875 Search for a local minimum. Step number 5 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1799269E-03 0.1205903E-02 0.1492051 Update second derivatives using D2CorL and points 4 5 Trust test= 8.86D-01 RLast= 1.81D-01 DXMaxT set to 6.00D-01 RFO step: Lambda= 3.19135231D-05. Quartic linear search produced a step of -0.10745. Iteration 1 RMS(Cart)= 0.01111827 RMS(Int)= 0.00014751 Iteration 2 RMS(Cart)= 0.00012993 RMS(Int)= 0.00003413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53973 -0.00179 0.00077 -0.00505 -0.00430 2.53543 R2 2.80456 -0.00056 0.00061 -0.00218 -0.00157 2.80300 R3 2.07957 -0.00039 0.00029 -0.00152 -0.00123 2.07833 R4 2.74281 -0.00198 0.00075 -0.00502 -0.00430 2.73852 R5 2.07755 0.00009 0.00026 -0.00041 -0.00015 2.07741 R6 2.53921 -0.00146 0.00126 -0.00574 -0.00448 2.53473 R7 2.07770 0.00004 0.00031 -0.00065 -0.00034 2.07736 R8 2.80427 -0.00026 0.00046 -0.00136 -0.00089 2.80339 R9 2.08013 -0.00039 0.00036 -0.00168 -0.00132 2.07881 R10 2.87435 -0.00151 -0.00026 -0.00211 -0.00235 2.87200 R11 2.12521 0.00082 -0.00021 0.00211 0.00191 2.12712 R12 2.12783 -0.00149 0.00070 -0.00451 -0.00381 2.12402 R13 2.12489 0.00143 -0.00013 0.00310 0.00296 2.12786 R14 2.12446 -0.00115 0.00047 -0.00330 -0.00283 2.12164 A1 2.13382 0.00032 0.00006 0.00055 0.00062 2.13445 A2 2.12565 -0.00025 0.00011 -0.00123 -0.00110 2.12456 A3 2.02347 -0.00009 -0.00051 0.00047 -0.00001 2.02345 A4 2.10330 0.00005 -0.00059 0.00071 0.00015 2.10344 A5 2.12917 0.00007 0.00022 0.00010 0.00038 2.12955 A6 2.05065 -0.00012 0.00006 -0.00058 -0.00046 2.05019 A7 2.10274 0.00009 -0.00037 0.00051 0.00022 2.10295 A8 2.05167 -0.00019 -0.00018 -0.00053 -0.00060 2.05107 A9 2.12878 0.00010 0.00021 0.00002 0.00033 2.12911 A10 2.13794 0.00004 0.00049 -0.00051 -0.00004 2.13790 A11 2.12528 -0.00028 0.00044 -0.00171 -0.00133 2.12395 A12 2.01833 0.00032 -0.00080 0.00355 0.00270 2.02103 A13 1.99792 -0.00022 -0.00010 -0.00078 -0.00084 1.99708 A14 1.87794 0.00074 -0.00040 0.00435 0.00394 1.88188 A15 1.90413 0.00062 0.00027 0.00276 0.00302 1.90715 A16 1.91673 -0.00064 0.00015 -0.00427 -0.00414 1.91260 A17 1.90648 -0.00129 0.00006 -0.00636 -0.00632 1.90017 A18 1.85517 0.00093 0.00002 0.00494 0.00495 1.86012 A19 1.99841 -0.00041 -0.00039 -0.00058 -0.00093 1.99748 A20 1.86985 0.00080 0.00029 0.00654 0.00680 1.87665 A21 1.91677 -0.00050 0.00037 -0.00519 -0.00484 1.91193 A22 1.90182 0.00057 0.00076 0.00347 0.00419 1.90602 A23 1.90749 -0.00091 -0.00160 -0.00341 -0.00503 1.90246 A24 1.86453 0.00057 0.00069 -0.00052 0.00016 1.86469 D1 0.05307 0.00016 0.00504 -0.01232 -0.00727 0.04580 D2 -3.10149 0.00017 -0.00280 0.00966 0.00687 -3.09463 D3 -3.11326 -0.00096 -0.00226 -0.02308 -0.02531 -3.13857 D4 -0.35399 -0.00046 -0.00579 0.00872 0.00294 -0.35105 D5 1.75696 0.00058 -0.00486 0.01743 0.01259 1.76954 D6 2.81098 0.00060 0.00108 0.01891 0.02001 2.83100 D7 0.13494 0.00029 0.00042 0.00687 0.00729 0.14223 D8 -3.00785 -0.00048 -0.00843 0.00584 -0.00260 -3.01045 D9 -2.99425 0.00028 0.00790 -0.01415 -0.00623 -3.00048 D10 0.01117 -0.00040 -0.00501 0.00238 -0.00263 0.00855 D11 3.08873 0.00112 0.00528 0.02864 0.03386 3.12259 D12 -3.12917 0.00040 0.00426 0.00346 0.00771 -3.12146 D13 -0.31356 0.00006 0.00386 -0.00542 -0.00156 -0.31512 D14 1.82199 -0.00037 0.00369 -0.00820 -0.00452 1.81747 D15 2.88842 -0.00135 -0.00582 -0.03002 -0.03591 2.85251 D16 0.46104 0.00017 0.00125 -0.00008 0.00117 0.46222 D17 -1.63217 -0.00100 0.00058 -0.01059 -0.01001 -1.64217 D18 -1.65327 -0.00015 0.00173 -0.00200 -0.00026 -1.65353 Item Value Threshold Converged? Maximum Force 0.001980 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.053842 0.001800 NO RMS Displacement 0.011123 0.001200 NO Predicted change in Energy=-1.135974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578374 0.526431 -0.054278 2 6 0 -0.242010 0.543788 0.063935 3 6 0 0.487123 1.793979 -0.009895 4 6 0 -0.168565 2.963870 -0.033766 5 6 0 -1.648482 3.049284 0.023596 6 6 0 -2.366458 1.754606 -0.320048 7 1 0 -2.151819 -0.410385 0.001470 8 1 0 0.341424 -0.375148 0.217740 9 1 0 1.584874 1.741052 -0.034092 10 1 0 0.365308 3.924942 -0.071813 11 1 0 -1.934782 3.375259 1.062251 12 1 0 -2.631478 1.757212 -1.414426 13 1 0 -3.333492 1.710784 0.248661 14 1 0 -2.000800 3.856712 -0.674450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341694 0.000000 3 C 2.423825 1.449160 0.000000 4 C 2.815865 2.423167 1.341321 0.000000 5 C 2.525029 2.873552 2.477442 1.483489 0.000000 6 C 1.483282 2.475238 2.870657 2.524879 1.519795 7 H 1.099805 2.135818 3.438513 3.914095 3.496163 8 H 2.138332 1.099316 2.185900 3.387092 3.965370 9 H 3.388487 2.186448 1.099292 2.137716 3.488464 10 H 3.915109 3.437944 2.135339 1.100057 2.198005 11 H 3.080501 3.446641 3.084731 2.118965 1.125624 12 H 2.115149 3.060638 3.420487 3.070536 2.168788 13 H 2.138903 3.309571 3.830258 3.415663 2.163677 14 H 3.413771 3.822829 3.299434 2.136523 1.123983 6 7 8 9 10 6 C 0.000000 7 H 2.199234 0.000000 8 H 3.486789 2.502854 0.000000 9 H 3.961689 4.311939 2.467365 0.000000 10 H 3.497789 5.013617 4.309894 2.501626 0.000000 11 H 2.173387 3.937444 4.467647 4.032440 2.622721 12 H 1.126013 2.633119 4.006130 4.436576 3.934767 13 H 1.122722 2.440659 4.225764 4.926579 4.322767 14 H 2.162905 4.322939 4.918400 4.212260 2.442600 11 12 13 14 11 H 0.000000 12 H 3.039308 0.000000 13 H 2.321378 1.805779 0.000000 14 H 1.803410 2.313702 2.689462 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138385 -1.405591 -0.047742 2 6 0 -1.281287 -0.702898 -0.059501 3 6 0 -1.258949 0.740643 0.066017 4 6 0 -0.096400 1.408828 0.032108 5 6 0 1.209621 0.727381 -0.143048 6 6 0 1.184424 -0.763938 0.148684 7 1 0 -0.131985 -2.501125 -0.144371 8 1 0 -2.262525 -1.187822 -0.162059 9 1 0 -2.223658 1.255743 0.177598 10 1 0 -0.057755 2.505595 0.107832 11 1 0 1.548336 0.898860 -1.202717 12 1 0 1.489850 -0.937321 1.218525 13 1 0 1.949208 -1.275306 -0.494833 14 1 0 1.974388 1.214838 0.520920 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1532835 5.0449847 2.6623790 Standard basis: VSTO-3G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.2152653237 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.674D+00 DiagD=T ESCF= 6.369361 Diff= 0.203D+01 RMSDP= 0.250D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 1.150237 Diff=-0.522D+01 RMSDP= 0.623D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.790029 Diff=-0.360D+00 RMSDP= 0.272D-02. It= 4 PL= 0.179D-02 DiagD=F ESCF= 0.741298 Diff=-0.487D-01 RMSDP= 0.220D-03. It= 5 PL= 0.767D-03 DiagD=F ESCF= 0.754891 Diff= 0.136D-01 RMSDP= 0.931D-04. It= 6 PL= 0.339D-03 DiagD=F ESCF= 0.754838 Diff=-0.535D-04 RMSDP= 0.782D-04. It= 7 PL= 0.363D-04 DiagD=F ESCF= 0.754812 Diff=-0.258D-04 RMSDP= 0.572D-05. It= 8 PL= 0.154D-04 DiagD=F ESCF= 0.754823 Diff= 0.110D-04 RMSDP= 0.293D-05. It= 9 PL= 0.685D-05 DiagD=F ESCF= 0.754823 Diff=-0.492D-07 RMSDP= 0.303D-05. It= 10 PL= 0.497D-06 DiagD=F ESCF= 0.754823 Diff=-0.354D-07 RMSDP= 0.290D-06. It= 11 PL= 0.222D-06 DiagD=F ESCF= 0.754823 Diff= 0.153D-07 RMSDP= 0.167D-06. It= 12 PL= 0.107D-06 DiagD=F ESCF= 0.754823 Diff=-0.155D-09 RMSDP= 0.171D-06. It= 13 PL= 0.407D-07 DiagD=F ESCF= 0.754823 Diff=-0.115D-09 RMSDP= 0.278D-07. Energy= 0.027739768078 NIter= 14. Dipole moment= 0.168368 -0.001323 0.003693 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001288739 -0.000139961 -0.000443652 2 6 0.001381539 -0.000640523 -0.000383076 3 6 0.001102904 -0.001169196 0.000964932 4 6 -0.000914212 0.001840233 -0.000811193 5 6 0.000035362 0.000907308 -0.000079108 6 6 -0.000205631 0.000033470 0.000150543 7 1 -0.000177578 -0.000185884 -0.000102276 8 1 0.000171719 -0.000246409 0.000443984 9 1 0.000367476 -0.000106753 -0.000100066 10 1 0.000075205 0.000178584 0.000039506 11 1 -0.000029233 -0.000244838 0.000219549 12 1 -0.000344777 -0.000063874 -0.000105172 13 1 -0.000157279 0.000079062 0.000111225 14 1 -0.000016756 -0.000241219 0.000094802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001840233 RMS 0.000588537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002323839 RMS 0.000466521 Search for a local minimum. Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1953436E-04 0.2392780E-03 0.8163877E-01 Update second derivatives using D2CorL and points 5 6 Trust test= 9.15D-01 RLast= 6.61D-02 DXMaxT set to 6.00D-01 RFO step: Lambda= 7.26092573D-06. Quartic linear search produced a step of -0.07780. Iteration 1 RMS(Cart)= 0.00630886 RMS(Int)= 0.00002791 Iteration 2 RMS(Cart)= 0.00002907 RMS(Int)= 0.00001001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53543 0.00185 0.00033 0.00173 0.00207 2.53751 R2 2.80300 0.00057 0.00012 0.00034 0.00047 2.80346 R3 2.07833 0.00025 0.00010 0.00015 0.00025 2.07858 R4 2.73852 0.00074 0.00033 -0.00003 0.00031 2.73882 R5 2.07741 0.00036 0.00001 0.00070 0.00071 2.07812 R6 2.53473 0.00232 0.00035 0.00228 0.00263 2.53735 R7 2.07736 0.00037 0.00003 0.00067 0.00070 2.07806 R8 2.80339 0.00036 0.00007 0.00009 0.00016 2.80355 R9 2.07881 0.00019 0.00010 0.00001 0.00011 2.07892 R10 2.87200 0.00056 0.00018 0.00005 0.00023 2.87222 R11 2.12712 0.00014 -0.00015 0.00079 0.00064 2.12776 R12 2.12402 -0.00023 0.00030 -0.00167 -0.00138 2.12264 R13 2.12786 0.00018 -0.00023 0.00103 0.00080 2.12866 R14 2.12164 0.00019 0.00022 -0.00051 -0.00029 2.12135 A1 2.13445 0.00016 -0.00005 0.00114 0.00110 2.13554 A2 2.12456 0.00000 0.00009 -0.00046 -0.00037 2.12418 A3 2.02345 -0.00016 0.00000 -0.00082 -0.00081 2.02264 A4 2.10344 -0.00028 -0.00001 -0.00014 -0.00017 2.10327 A5 2.12955 0.00016 -0.00003 0.00033 0.00028 2.12983 A6 2.05019 0.00012 0.00004 -0.00018 -0.00017 2.05002 A7 2.10295 -0.00013 -0.00002 0.00016 0.00011 2.10306 A8 2.05107 -0.00002 0.00005 -0.00057 -0.00055 2.05052 A9 2.12911 0.00015 -0.00003 0.00054 0.00049 2.12960 A10 2.13790 -0.00011 0.00000 -0.00049 -0.00050 2.13740 A11 2.12395 0.00007 0.00010 -0.00035 -0.00023 2.12372 A12 2.02103 0.00003 -0.00021 0.00073 0.00054 2.02157 A13 1.99708 0.00027 0.00007 0.00037 0.00041 1.99749 A14 1.88188 -0.00008 -0.00031 0.00051 0.00021 1.88209 A15 1.90715 0.00011 -0.00023 0.00174 0.00151 1.90866 A16 1.91260 -0.00020 0.00032 -0.00243 -0.00210 1.91050 A17 1.90017 -0.00018 0.00049 -0.00214 -0.00165 1.89852 A18 1.86012 0.00006 -0.00039 0.00214 0.00176 1.86188 A19 1.99748 0.00013 0.00007 0.00035 0.00041 1.99789 A20 1.87665 0.00005 -0.00053 0.00261 0.00208 1.87873 A21 1.91193 0.00000 0.00038 -0.00167 -0.00129 1.91064 A22 1.90602 0.00008 -0.00033 0.00185 0.00152 1.90754 A23 1.90246 -0.00021 0.00039 -0.00250 -0.00211 1.90036 A24 1.86469 -0.00006 -0.00001 -0.00061 -0.00062 1.86407 D1 0.04580 0.00001 0.00057 -0.00351 -0.00295 0.04285 D2 -3.09463 -0.00054 -0.00053 -0.01577 -0.01631 -3.11093 D3 -3.13857 -0.00002 0.00197 -0.00737 -0.00541 3.13921 D4 -0.35105 0.00016 -0.00023 0.00812 0.00789 -0.34316 D5 1.76954 0.00038 -0.00098 0.01259 0.01162 1.78116 D6 2.83100 0.00018 -0.00156 0.01177 0.01021 2.84120 D7 0.14223 -0.00035 -0.00057 -0.00842 -0.00899 0.13324 D8 -3.01045 0.00010 0.00020 0.00516 0.00535 -3.00509 D9 -3.00048 0.00017 0.00048 0.00329 0.00378 -2.99670 D10 0.00855 0.00040 0.00020 0.01501 0.01522 0.02376 D11 3.12259 0.00003 -0.00263 0.01033 0.00769 3.13028 D12 -3.12146 -0.00007 -0.00060 0.00083 0.00022 -3.12124 D13 -0.31512 -0.00024 0.00012 -0.00971 -0.00959 -0.32470 D14 1.81747 -0.00037 0.00035 -0.01221 -0.01186 1.80561 D15 2.85251 0.00011 0.00279 -0.00526 -0.00247 2.85005 D16 0.46222 0.00000 -0.00009 -0.00180 -0.00189 0.46033 D17 -1.64217 -0.00021 0.00078 -0.00675 -0.00597 -1.64814 D18 -1.65353 0.00006 0.00002 -0.00090 -0.00088 -1.65440 Item Value Threshold Converged? Maximum Force 0.002324 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.026326 0.001800 NO RMS Displacement 0.006308 0.001200 NO Predicted change in Energy=-2.427529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578021 0.526376 -0.058856 2 6 0 -0.240930 0.543272 0.063587 3 6 0 0.488416 1.793853 -0.004513 4 6 0 -0.168111 2.964646 -0.037489 5 6 0 -1.648012 3.049755 0.022801 6 6 0 -2.367015 1.755268 -0.319949 7 1 0 -2.150981 -0.411402 -0.012461 8 1 0 0.341256 -0.374901 0.228946 9 1 0 1.586456 1.740230 -0.030723 10 1 0 0.365945 3.925555 -0.078611 11 1 0 -1.932766 3.372981 1.063105 12 1 0 -2.640668 1.759577 -1.412634 13 1 0 -3.329830 1.711108 0.255552 14 1 0 -2.003270 3.856069 -0.673869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342792 0.000000 3 C 2.424791 1.449323 0.000000 4 C 2.816641 2.424577 1.342710 0.000000 5 C 2.525670 2.874718 2.478379 1.483572 0.000000 6 C 1.483529 2.477150 2.873061 2.525383 1.519914 7 H 1.099938 2.136699 3.439423 3.915368 3.497689 8 H 2.139802 1.099693 2.186242 3.388660 3.965848 9 H 3.389417 2.186537 1.099661 2.139566 3.489915 10 H 3.915842 3.439238 2.136502 1.100115 2.198485 11 H 3.080227 3.445083 3.081489 2.119446 1.125963 12 H 2.117244 3.068773 3.431493 3.075184 2.170345 13 H 2.138055 3.307869 3.827986 3.413751 2.162096 14 H 3.412614 3.824174 3.302918 2.137153 1.123254 6 7 8 9 10 6 C 0.000000 7 H 2.199017 0.000000 8 H 3.489074 2.504168 0.000000 9 H 3.964065 4.312574 2.468143 0.000000 10 H 3.498209 5.014827 4.311511 2.503514 0.000000 11 H 2.172189 3.940306 4.462467 4.030789 2.625439 12 H 1.126439 2.629339 4.017792 4.447317 3.938376 13 H 1.122570 2.442655 4.222441 4.924700 4.321365 14 H 2.161235 4.320947 4.920669 4.216223 2.443837 11 12 13 14 11 H 0.000000 12 H 3.038664 0.000000 13 H 2.316409 1.805585 0.000000 14 H 1.804279 2.312429 2.687832 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128470 -1.406808 -0.044295 2 6 0 -1.277405 -0.711944 -0.058472 3 6 0 -1.265351 0.732299 0.062174 4 6 0 -0.105680 1.408587 0.036317 5 6 0 1.204462 0.736187 -0.143668 6 6 0 1.190883 -0.755761 0.146239 7 1 0 -0.114798 -2.503142 -0.132210 8 1 0 -2.254739 -1.203165 -0.171800 9 1 0 -2.233943 1.240089 0.177208 10 1 0 -0.074588 2.505392 0.115723 11 1 0 1.537905 0.909104 -1.205133 12 1 0 1.506906 -0.930472 1.213230 13 1 0 1.954168 -1.259336 -0.504891 14 1 0 1.968454 1.226168 0.518097 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1516272 5.0394021 2.6600273 Standard basis: VSTO-3G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.1772390482 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.674D+00 DiagD=T ESCF= 6.379511 Diff= 0.204D+01 RMSDP= 0.250D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= 1.150381 Diff=-0.523D+01 RMSDP= 0.624D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.789409 Diff=-0.361D+00 RMSDP= 0.272D-02. It= 4 PL= 0.181D-02 DiagD=F ESCF= 0.740609 Diff=-0.488D-01 RMSDP= 0.216D-03. It= 5 PL= 0.775D-03 DiagD=F ESCF= 0.754240 Diff= 0.136D-01 RMSDP= 0.900D-04. It= 6 PL= 0.344D-03 DiagD=F ESCF= 0.754189 Diff=-0.506D-04 RMSDP= 0.740D-04. It= 7 PL= 0.363D-04 DiagD=F ESCF= 0.754166 Diff=-0.234D-04 RMSDP= 0.445D-05. It= 8 PL= 0.154D-04 DiagD=F ESCF= 0.754176 Diff= 0.101D-04 RMSDP= 0.203D-05. It= 9 PL= 0.681D-05 DiagD=F ESCF= 0.754176 Diff=-0.254D-07 RMSDP= 0.187D-05. It= 10 PL= 0.467D-06 DiagD=F ESCF= 0.754176 Diff=-0.144D-07 RMSDP= 0.120D-06. It= 11 PL= 0.198D-06 DiagD=F ESCF= 0.754176 Diff= 0.661D-08 RMSDP= 0.583D-07. Energy= 0.027715990484 NIter= 12. Dipole moment= 0.168673 -0.000807 0.001571 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087490 -0.000018114 -0.000825521 2 6 -0.000041600 -0.000216502 0.000964701 3 6 0.000161829 0.000060011 -0.000464798 4 6 -0.000103746 0.000229763 0.000054612 5 6 0.000202491 0.000345551 -0.000117312 6 6 0.000051995 -0.000265899 -0.000021490 7 1 -0.000096683 -0.000091389 0.000096982 8 1 -0.000004773 -0.000081313 -0.000210321 9 1 0.000054009 0.000028203 0.000212167 10 1 0.000028148 0.000061712 -0.000017873 11 1 0.000132202 -0.000118226 0.000014673 12 1 -0.000093147 -0.000084294 0.000212795 13 1 -0.000374629 -0.000053599 0.000132745 14 1 -0.000003586 0.000204096 -0.000031360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964701 RMS 0.000251518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000536320 RMS 0.000164005 Search for a local minimum. Step number 7 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.9560377E-06 0.4975628E-04 0.1921441E-01 Update second derivatives using D2CorL and points 6 7 Trust test= 9.79D-01 RLast= 3.66D-02 DXMaxT set to 6.00D-01 RFO step: Lambda= 2.65761035D-06. Quartic linear search produced a step of -0.01911. Iteration 1 RMS(Cart)= 0.00385977 RMS(Int)= 0.00001116 Iteration 2 RMS(Cart)= 0.00001172 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53751 0.00016 -0.00004 0.00098 0.00094 2.53845 R2 2.80346 0.00008 -0.00001 0.00033 0.00032 2.80379 R3 2.07858 0.00013 0.00000 0.00034 0.00034 2.07892 R4 2.73882 0.00038 -0.00001 0.00061 0.00060 2.73943 R5 2.07812 0.00003 -0.00001 0.00033 0.00031 2.07843 R6 2.53735 0.00024 -0.00005 0.00126 0.00121 2.53856 R7 2.07806 0.00005 -0.00001 0.00034 0.00033 2.07839 R8 2.80355 -0.00002 0.00000 0.00002 0.00001 2.80356 R9 2.07892 0.00007 0.00000 0.00017 0.00017 2.07908 R10 2.87222 0.00054 0.00000 0.00090 0.00089 2.87311 R11 2.12776 -0.00005 -0.00001 0.00016 0.00015 2.12791 R12 2.12264 0.00017 0.00003 -0.00029 -0.00027 2.12237 R13 2.12866 -0.00018 -0.00002 -0.00012 -0.00013 2.12853 R14 2.12135 0.00039 0.00001 0.00055 0.00056 2.12191 A1 2.13554 0.00007 -0.00002 0.00084 0.00080 2.13634 A2 2.12418 -0.00001 0.00001 -0.00004 -0.00005 2.12414 A3 2.02264 -0.00005 0.00002 -0.00042 -0.00042 2.02222 A4 2.10327 -0.00004 0.00000 -0.00019 -0.00020 2.10307 A5 2.12983 -0.00003 -0.00001 0.00008 0.00007 2.12989 A6 2.05002 0.00008 0.00000 0.00021 0.00020 2.05022 A7 2.10306 0.00004 0.00000 -0.00005 -0.00005 2.10301 A8 2.05052 0.00000 0.00001 -0.00014 -0.00013 2.05039 A9 2.12960 -0.00004 -0.00001 0.00020 0.00019 2.12979 A10 2.13740 -0.00006 0.00001 -0.00052 -0.00052 2.13688 A11 2.12372 0.00004 0.00000 0.00011 0.00012 2.12384 A12 2.02157 0.00003 -0.00001 0.00037 0.00037 2.02194 A13 1.99749 0.00009 -0.00001 0.00045 0.00043 1.99792 A14 1.88209 -0.00021 0.00000 -0.00133 -0.00133 1.88075 A15 1.90866 0.00001 -0.00003 0.00101 0.00099 1.90964 A16 1.91050 -0.00007 0.00004 -0.00161 -0.00157 1.90893 A17 1.89852 0.00023 0.00003 0.00070 0.00073 1.89926 A18 1.86188 -0.00006 -0.00003 0.00079 0.00076 1.86264 A19 1.99789 -0.00005 -0.00001 0.00034 0.00032 1.99821 A20 1.87873 -0.00006 -0.00004 0.00036 0.00032 1.87905 A21 1.91064 0.00004 0.00002 -0.00030 -0.00027 1.91037 A22 1.90754 0.00001 -0.00003 0.00049 0.00046 1.90800 A23 1.90036 0.00013 0.00004 -0.00042 -0.00038 1.89998 A24 1.86407 -0.00009 0.00001 -0.00052 -0.00050 1.86357 D1 0.04285 -0.00033 0.00006 -0.01148 -0.01142 0.03142 D2 -3.11093 0.00017 0.00031 -0.00168 -0.00137 -3.11230 D3 3.13921 0.00009 0.00010 -0.00106 -0.00095 3.13826 D4 -0.34316 0.00031 -0.00015 0.01037 0.01022 -0.33294 D5 1.78116 0.00025 -0.00022 0.01148 0.01126 1.79242 D6 2.84120 -0.00009 -0.00020 0.00051 0.00032 2.84152 D7 0.13324 0.00025 0.00017 0.00417 0.00434 0.13758 D8 -3.00509 -0.00010 -0.00010 -0.00067 -0.00077 -3.00587 D9 -2.99670 -0.00023 -0.00007 -0.00519 -0.00526 -3.00197 D10 0.02376 -0.00008 -0.00029 0.00392 0.00363 0.02739 D11 3.13028 0.00000 -0.00015 0.00256 0.00241 3.13270 D12 -3.12124 0.00028 0.00000 0.00898 0.00898 -3.11226 D13 -0.32470 0.00004 0.00018 -0.00448 -0.00429 -0.32900 D14 1.80561 -0.00014 0.00023 -0.00723 -0.00700 1.79861 D15 2.85005 -0.00003 0.00005 -0.00319 -0.00314 2.84690 D16 0.46033 -0.00012 0.00004 -0.00225 -0.00222 0.45811 D17 -1.64814 -0.00002 0.00011 -0.00330 -0.00319 -1.65133 D18 -1.65440 0.00015 0.00002 0.00036 0.00038 -1.65403 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.015303 0.001800 NO RMS Displacement 0.003859 0.001200 NO Predicted change in Energy=-8.625708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.577686 0.525985 -0.063325 2 6 0 -0.240792 0.543350 0.066427 3 6 0 0.488945 1.793978 -0.003421 4 6 0 -0.167793 2.965267 -0.040344 5 6 0 -1.647644 3.050058 0.021770 6 6 0 -2.367599 1.755364 -0.320292 7 1 0 -2.150946 -0.411805 -0.016674 8 1 0 0.341450 -0.375317 0.229929 9 1 0 1.587299 1.740259 -0.022625 10 1 0 0.366271 3.926110 -0.085105 11 1 0 -1.929883 3.370370 1.063745 12 1 0 -2.645885 1.760853 -1.411728 13 1 0 -3.328492 1.710406 0.258920 14 1 0 -2.004776 3.857509 -0.672391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343289 0.000000 3 C 2.425357 1.449643 0.000000 4 C 2.817521 2.425368 1.343349 0.000000 5 C 2.526475 2.874858 2.478584 1.483579 0.000000 6 C 1.483700 2.478273 2.874324 2.526140 1.520386 7 H 1.100115 2.137268 3.440156 3.916385 3.498469 8 H 2.140427 1.099858 2.186790 3.389967 3.966487 9 H 3.390169 2.186878 1.099835 2.140399 3.490329 10 H 3.916669 3.440138 2.137219 1.100203 2.198805 11 H 3.079749 3.440888 3.078081 2.118510 1.126043 12 H 2.117579 3.074367 3.436798 3.077701 2.171048 13 H 2.138227 3.306503 3.827353 3.413833 2.162442 14 H 3.413564 3.826374 3.305196 2.137775 1.123111 6 7 8 9 10 6 C 0.000000 7 H 2.199033 0.000000 8 H 3.490199 2.504832 0.000000 9 H 3.966113 4.313454 2.468113 0.000000 10 H 3.498785 5.015832 4.313019 2.504548 0.000000 11 H 2.171497 3.939673 4.459190 4.025920 2.626981 12 H 1.126369 2.628990 4.022739 4.455320 3.939714 13 H 1.122864 2.442611 4.221322 4.923937 4.321917 14 H 2.162088 4.321848 4.922984 4.219946 2.443660 11 12 13 14 11 H 0.000000 12 H 3.038284 0.000000 13 H 2.315023 1.805426 0.000000 14 H 1.804739 2.313786 2.688794 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121500 -1.407898 -0.040328 2 6 0 -1.274095 -0.718305 -0.060639 3 6 0 -1.269446 0.726144 0.061865 4 6 0 -0.112531 1.408497 0.038832 5 6 0 1.200496 0.742590 -0.144290 6 6 0 1.195447 -0.750056 0.144768 7 1 0 -0.102112 -2.504293 -0.128610 8 1 0 -2.249192 -1.214946 -0.171186 9 1 0 -2.241324 1.229330 0.170923 10 1 0 -0.086708 2.505255 0.121908 11 1 0 1.528266 0.916065 -1.207514 12 1 0 1.517891 -0.924480 1.209810 13 1 0 1.958315 -1.249300 -0.510679 14 1 0 1.964639 1.236540 0.514100 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1490010 5.0371990 2.6585795 Standard basis: VSTO-3G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.1519623677 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.674D+00 DiagD=T ESCF= 6.375490 Diff= 0.204D+01 RMSDP= 0.250D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 1.149794 Diff=-0.523D+01 RMSDP= 0.623D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.789138 Diff=-0.361D+00 RMSDP= 0.271D-02. It= 4 PL= 0.180D-02 DiagD=F ESCF= 0.740411 Diff=-0.487D-01 RMSDP= 0.215D-03. It= 5 PL= 0.773D-03 DiagD=F ESCF= 0.754025 Diff= 0.136D-01 RMSDP= 0.895D-04. It= 6 PL= 0.343D-03 DiagD=F ESCF= 0.753975 Diff=-0.500D-04 RMSDP= 0.734D-04. It= 7 PL= 0.356D-04 DiagD=F ESCF= 0.753952 Diff=-0.231D-04 RMSDP= 0.439D-05. It= 8 PL= 0.150D-04 DiagD=F ESCF= 0.753962 Diff= 0.997D-05 RMSDP= 0.198D-05. It= 9 PL= 0.659D-05 DiagD=F ESCF= 0.753962 Diff=-0.246D-07 RMSDP= 0.182D-05. It= 10 PL= 0.460D-06 DiagD=F ESCF= 0.753962 Diff=-0.137D-07 RMSDP= 0.108D-06. It= 11 PL= 0.193D-06 DiagD=F ESCF= 0.753962 Diff= 0.634D-08 RMSDP= 0.498D-07. Energy= 0.027708129544 NIter= 12. Dipole moment= 0.168593 -0.000254 -0.000974 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000553946 0.000194130 0.000187605 2 6 -0.000504426 0.000003011 -0.000081182 3 6 -0.000339170 0.000518310 0.000153150 4 6 0.000279913 -0.000576555 0.000028865 5 6 0.000136878 -0.000073479 -0.000101741 6 6 0.000257471 -0.000187542 -0.000182414 7 1 0.000024687 -0.000017257 -0.000132580 8 1 -0.000118028 0.000074996 -0.000026212 9 1 -0.000117157 0.000055241 -0.000068747 10 1 -0.000009946 -0.000040117 0.000025476 11 1 0.000102473 -0.000001631 -0.000020865 12 1 -0.000047731 -0.000050159 0.000199491 13 1 -0.000207767 -0.000064377 0.000072351 14 1 -0.000011143 0.000165428 -0.000053197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576555 RMS 0.000208722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000744686 RMS 0.000157805 Search for a local minimum. Step number 8 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1516042E-05 0.3041069E-04 0.4985227E-01 Update second derivatives using D2CorL and points 7 8 Trust test= 9.11D-01 RLast= 2.48D-02 DXMaxT set to 6.00D-01 RFO step: Lambda= 6.38416516D-07. Quartic linear search produced a step of -0.08052. Iteration 1 RMS(Cart)= 0.00189822 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53845 -0.00066 -0.00008 -0.00077 -0.00084 2.53761 R2 2.80379 -0.00022 -0.00003 -0.00030 -0.00033 2.80346 R3 2.07892 0.00000 -0.00003 0.00011 0.00008 2.07900 R4 2.73943 -0.00006 -0.00005 0.00005 0.00000 2.73943 R5 2.07843 -0.00013 -0.00003 -0.00019 -0.00022 2.07821 R6 2.53856 -0.00074 -0.00010 -0.00080 -0.00090 2.53766 R7 2.07839 -0.00012 -0.00003 -0.00016 -0.00019 2.07820 R8 2.80356 -0.00016 0.00000 -0.00031 -0.00031 2.80325 R9 2.07908 -0.00004 -0.00001 -0.00003 -0.00005 2.07904 R10 2.87311 0.00010 -0.00007 0.00040 0.00033 2.87344 R11 2.12791 -0.00005 -0.00001 -0.00010 -0.00011 2.12780 R12 2.12237 0.00016 0.00002 0.00019 0.00021 2.12259 R13 2.12853 -0.00018 0.00001 -0.00053 -0.00052 2.12801 R14 2.12191 0.00022 -0.00004 0.00061 0.00057 2.12247 A1 2.13634 0.00003 -0.00006 0.00043 0.00037 2.13671 A2 2.12414 -0.00003 0.00000 -0.00022 -0.00021 2.12393 A3 2.02222 -0.00001 0.00003 -0.00026 -0.00022 2.02200 A4 2.10307 0.00007 0.00002 0.00011 0.00012 2.10319 A5 2.12989 -0.00010 -0.00001 -0.00037 -0.00038 2.12952 A6 2.05022 0.00003 -0.00002 0.00027 0.00025 2.05047 A7 2.10301 0.00008 0.00000 0.00019 0.00019 2.10320 A8 2.05039 0.00002 0.00001 0.00011 0.00012 2.05051 A9 2.12979 -0.00009 -0.00002 -0.00030 -0.00031 2.12947 A10 2.13688 -0.00001 0.00004 -0.00017 -0.00013 2.13676 A11 2.12384 -0.00001 -0.00001 -0.00003 -0.00004 2.12380 A12 2.02194 0.00001 -0.00003 0.00015 0.00012 2.02206 A13 1.99792 -0.00004 -0.00003 0.00030 0.00027 1.99819 A14 1.88075 -0.00012 0.00011 -0.00145 -0.00134 1.87941 A15 1.90964 -0.00001 -0.00008 0.00041 0.00033 1.90998 A16 1.90893 0.00006 0.00013 -0.00053 -0.00041 1.90852 A17 1.89926 0.00014 -0.00006 0.00104 0.00098 1.90024 A18 1.86264 -0.00004 -0.00006 0.00020 0.00013 1.86277 A19 1.99821 -0.00011 -0.00003 0.00005 0.00003 1.99824 A20 1.87905 0.00000 -0.00003 0.00010 0.00008 1.87913 A21 1.91037 -0.00003 0.00002 -0.00031 -0.00029 1.91008 A22 1.90800 0.00010 -0.00004 0.00030 0.00027 1.90827 A23 1.89998 0.00011 0.00003 0.00046 0.00049 1.90047 A24 1.86357 -0.00006 0.00004 -0.00067 -0.00063 1.86293 D1 0.03142 0.00006 0.00092 -0.00271 -0.00179 0.02963 D2 -3.11230 0.00001 0.00011 -0.00122 -0.00111 -3.11342 D3 3.13826 -0.00009 0.00008 -0.00426 -0.00418 3.13408 D4 -0.33294 0.00002 -0.00082 0.00425 0.00343 -0.32951 D5 1.79242 0.00007 -0.00091 0.00475 0.00385 1.79627 D6 2.84152 0.00016 -0.00003 0.00571 0.00568 2.84721 D7 0.13758 -0.00006 -0.00035 -0.00091 -0.00126 0.13633 D8 -3.00587 0.00005 0.00006 0.00113 0.00119 -3.00467 D9 -3.00197 -0.00001 0.00042 -0.00233 -0.00191 -3.00388 D10 0.02739 0.00005 -0.00029 0.00287 0.00258 0.02997 D11 3.13270 0.00001 -0.00019 0.00120 0.00101 3.13371 D12 -3.11226 -0.00007 -0.00072 0.00074 0.00002 -3.11224 D13 -0.32900 0.00002 0.00035 -0.00118 -0.00084 -0.32983 D14 1.79861 -0.00002 0.00056 -0.00273 -0.00217 1.79644 D15 2.84690 0.00006 0.00025 0.00040 0.00065 2.84756 D16 0.45811 -0.00006 0.00018 -0.00222 -0.00204 0.45607 D17 -1.65133 -0.00005 0.00026 -0.00262 -0.00236 -1.65369 D18 -1.65403 0.00007 -0.00003 -0.00016 -0.00019 -1.65422 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.009182 0.001800 NO RMS Displacement 0.001898 0.001200 NO Predicted change in Energy=-2.130357D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.577422 0.526091 -0.063855 2 6 0 -0.241120 0.543665 0.067350 3 6 0 0.488668 1.794299 -0.001857 4 6 0 -0.167627 2.965214 -0.041152 5 6 0 -1.647306 3.050203 0.020824 6 6 0 -2.367811 1.755198 -0.319665 7 1 0 -2.150038 -0.412348 -0.021533 8 1 0 0.340725 -0.375090 0.230998 9 1 0 1.586930 1.740691 -0.020973 10 1 0 0.366655 3.925884 -0.086422 11 1 0 -1.928125 3.370461 1.063135 12 1 0 -2.648406 1.760257 -1.410227 13 1 0 -3.328038 1.709783 0.261196 14 1 0 -2.004616 3.858078 -0.672934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342843 0.000000 3 C 2.425062 1.449644 0.000000 4 C 2.817332 2.425093 1.342873 0.000000 5 C 2.526499 2.874415 2.477942 1.483413 0.000000 6 C 1.483528 2.477985 2.874370 2.526364 1.520559 7 H 1.100159 2.136781 3.439833 3.916410 3.499114 8 H 2.139709 1.099743 2.186861 3.389708 3.965990 9 H 3.389722 2.186878 1.099736 2.139704 3.489535 10 H 3.916444 3.439832 2.136748 1.100178 2.198717 11 H 3.079535 3.439237 3.075611 2.117316 1.125982 12 H 2.117284 3.075444 3.438880 3.079050 2.171191 13 H 2.138092 3.305521 3.826693 3.414047 2.163184 14 H 3.414031 3.826654 3.305449 2.137963 1.123224 6 7 8 9 10 6 C 0.000000 7 H 2.198764 0.000000 8 H 3.489631 2.503809 0.000000 9 H 3.966031 4.312830 2.468410 0.000000 10 H 3.499083 5.015796 4.312749 2.503682 0.000000 11 H 2.171298 3.941497 4.457498 4.023313 2.626022 12 H 1.126093 2.626225 4.023460 4.457407 3.941191 13 H 1.123164 2.443575 4.219885 4.923158 4.322348 14 H 2.163057 4.322270 4.923153 4.219904 2.443670 11 12 13 14 11 H 0.000000 12 H 3.037940 0.000000 13 H 2.315322 1.805021 0.000000 14 H 1.804870 2.314934 2.690579 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118174 -1.408059 -0.039638 2 6 0 -1.271989 -0.721409 -0.060895 3 6 0 -1.270977 0.723102 0.060984 4 6 0 -0.116176 1.408152 0.039811 5 6 0 1.198385 0.745780 -0.143789 6 6 0 1.197403 -0.747363 0.143650 7 1 0 -0.096651 -2.504800 -0.123566 8 1 0 -2.245608 -1.220751 -0.171161 9 1 0 -2.243929 1.223911 0.170410 10 1 0 -0.093289 2.504911 0.123410 11 1 0 1.523939 0.920755 -1.207384 12 1 0 1.522498 -0.922481 1.207478 13 1 0 1.960280 -1.244699 -0.513749 14 1 0 1.961939 1.241926 0.513825 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489414 5.0391441 2.6588126 Standard basis: VSTO-3G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.1612855734 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.674D+00 DiagD=T ESCF= 6.371660 Diff= 0.204D+01 RMSDP= 0.250D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 1.149355 Diff=-0.522D+01 RMSDP= 0.623D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.789033 Diff=-0.360D+00 RMSDP= 0.271D-02. It= 4 PL= 0.180D-02 DiagD=F ESCF= 0.740362 Diff=-0.487D-01 RMSDP= 0.215D-03. It= 5 PL= 0.772D-03 DiagD=F ESCF= 0.753961 Diff= 0.136D-01 RMSDP= 0.893D-04. It= 6 PL= 0.342D-03 DiagD=F ESCF= 0.753911 Diff=-0.499D-04 RMSDP= 0.733D-04. It= 7 PL= 0.359D-04 DiagD=F ESCF= 0.753888 Diff=-0.230D-04 RMSDP= 0.434D-05. It= 8 PL= 0.151D-04 DiagD=F ESCF= 0.753898 Diff= 0.994D-05 RMSDP= 0.194D-05. It= 9 PL= 0.667D-05 DiagD=F ESCF= 0.753898 Diff=-0.237D-07 RMSDP= 0.176D-05. It= 10 PL= 0.463D-06 DiagD=F ESCF= 0.753898 Diff=-0.129D-07 RMSDP= 0.100D-06. It= 11 PL= 0.197D-06 DiagD=F ESCF= 0.753898 Diff= 0.602D-08 RMSDP= 0.436D-07. Energy= 0.027705779152 NIter= 12. Dipole moment= 0.168647 -0.000073 -0.000342 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026644 0.000056374 -0.000001629 2 6 0.000024565 -0.000003430 0.000012678 3 6 0.000000696 0.000009650 0.000028051 4 6 0.000077930 -0.000076490 0.000068107 5 6 -0.000061675 -0.000085201 -0.000051454 6 6 0.000108492 0.000019150 -0.000062923 7 1 -0.000011138 -0.000004732 -0.000007047 8 1 -0.000014676 0.000014007 -0.000031258 9 1 -0.000020259 0.000003095 -0.000010899 10 1 -0.000010885 0.000007761 -0.000009316 11 1 -0.000015048 0.000051914 0.000029102 12 1 -0.000059998 -0.000015173 0.000027224 13 1 -0.000035096 0.000000062 0.000035873 14 1 -0.000009554 0.000023012 -0.000026508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108492 RMS 0.000039787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065690 RMS 0.000026490 Search for a local minimum. Step number 9 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.4383446E-06 0.2805158E-05 0.1562638 Update second derivatives using D2CorL and points 8 9 Trust test= 1.10D+00 RLast= 1.09D-02 DXMaxT set to 6.00D-01 RFO step: Lambda= 1.48275916D-07. Quartic linear search produced a step of 0.11486. Iteration 1 RMS(Cart)= 0.00184050 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53761 0.00000 -0.00010 0.00008 -0.00001 2.53759 R2 2.80346 -0.00002 -0.00004 -0.00018 -0.00022 2.80325 R3 2.07900 0.00001 0.00001 0.00006 0.00007 2.07907 R4 2.73943 -0.00003 0.00000 -0.00018 -0.00018 2.73925 R5 2.07821 -0.00002 -0.00003 -0.00009 -0.00011 2.07810 R6 2.53766 -0.00004 -0.00010 0.00000 -0.00011 2.53756 R7 2.07820 -0.00002 -0.00002 -0.00007 -0.00009 2.07811 R8 2.80325 0.00006 -0.00004 0.00007 0.00004 2.80328 R9 2.07904 0.00000 -0.00001 0.00001 0.00001 2.07904 R10 2.87344 -0.00004 0.00004 -0.00024 -0.00020 2.87323 R11 2.12780 0.00005 -0.00001 0.00010 0.00009 2.12788 R12 2.12259 0.00004 0.00002 0.00007 0.00009 2.12268 R13 2.12801 -0.00001 -0.00006 -0.00011 -0.00017 2.12784 R14 2.12247 0.00005 0.00007 0.00017 0.00023 2.12270 A1 2.13671 0.00004 0.00004 0.00041 0.00045 2.13716 A2 2.12393 -0.00001 -0.00002 -0.00015 -0.00017 2.12376 A3 2.02200 -0.00003 -0.00003 -0.00026 -0.00028 2.02172 A4 2.10319 -0.00001 0.00001 -0.00002 -0.00001 2.10318 A5 2.12952 0.00000 -0.00004 -0.00011 -0.00016 2.12936 A6 2.05047 0.00001 0.00003 0.00014 0.00017 2.05064 A7 2.10320 -0.00002 0.00002 -0.00004 -0.00002 2.10318 A8 2.05051 0.00001 0.00001 0.00010 0.00011 2.05062 A9 2.12947 0.00001 -0.00004 -0.00005 -0.00009 2.12938 A10 2.13676 0.00002 -0.00001 0.00027 0.00026 2.13702 A11 2.12380 0.00000 0.00000 -0.00003 -0.00003 2.12376 A12 2.02206 -0.00003 0.00001 -0.00021 -0.00020 2.02186 A13 1.99819 -0.00001 0.00003 0.00034 0.00037 1.99856 A14 1.87941 0.00000 -0.00015 -0.00013 -0.00028 1.87913 A15 1.90998 -0.00001 0.00004 -0.00015 -0.00011 1.90987 A16 1.90852 0.00003 -0.00005 0.00016 0.00011 1.90864 A17 1.90024 -0.00001 0.00011 -0.00025 -0.00014 1.90010 A18 1.86277 0.00000 0.00002 0.00000 0.00002 1.86279 A19 1.99824 -0.00002 0.00000 0.00024 0.00024 1.99847 A20 1.87913 0.00001 0.00001 0.00044 0.00045 1.87958 A21 1.91008 -0.00002 -0.00003 -0.00045 -0.00048 1.90960 A22 1.90827 0.00005 0.00003 0.00014 0.00017 1.90844 A23 1.90047 -0.00003 0.00006 0.00002 0.00008 1.90054 A24 1.86293 0.00001 -0.00007 -0.00044 -0.00051 1.86242 D1 0.02963 0.00002 -0.00021 0.00004 -0.00017 0.02946 D2 -3.11342 0.00003 -0.00013 0.00089 0.00076 -3.11265 D3 3.13408 0.00000 -0.00048 0.00031 -0.00017 3.13390 D4 -0.32951 -0.00001 0.00039 0.00215 0.00254 -0.32697 D5 1.79627 0.00006 0.00044 0.00281 0.00325 1.79952 D6 2.84721 0.00001 0.00065 0.00189 0.00254 2.84975 D7 0.13633 -0.00002 -0.00014 -0.00147 -0.00161 0.13471 D8 -3.00467 0.00000 0.00014 -0.00015 -0.00002 -3.00469 D9 -3.00388 -0.00002 -0.00022 -0.00229 -0.00251 -3.00638 D10 0.02997 0.00000 0.00030 0.00046 0.00076 0.03073 D11 3.13371 0.00002 0.00012 0.00157 0.00169 3.13540 D12 -3.11224 -0.00002 0.00000 -0.00092 -0.00091 -3.11315 D13 -0.32983 0.00001 -0.00010 0.00172 0.00163 -0.32821 D14 1.79644 0.00004 -0.00025 0.00206 0.00181 1.79826 D15 2.84756 0.00000 0.00007 0.00067 0.00074 2.84830 D16 0.45607 -0.00002 -0.00023 -0.00295 -0.00319 0.45288 D17 -1.65369 -0.00007 -0.00027 -0.00379 -0.00406 -1.65776 D18 -1.65422 -0.00004 -0.00002 -0.00314 -0.00316 -1.65738 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005652 0.001800 NO RMS Displacement 0.001841 0.001200 NO Predicted change in Energy=-5.061066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.577127 0.526186 -0.064525 2 6 0 -0.240879 0.543617 0.067174 3 6 0 0.488863 1.794263 -0.000311 4 6 0 -0.167470 2.965067 -0.040335 5 6 0 -1.647222 3.050303 0.020012 6 6 0 -2.367959 1.755155 -0.318956 7 1 0 -2.149594 -0.412452 -0.023634 8 1 0 0.340824 -0.375464 0.229082 9 1 0 1.587092 1.740819 -0.019089 10 1 0 0.366795 3.925735 -0.085912 11 1 0 -1.928757 3.372521 1.061575 12 1 0 -2.651397 1.760202 -1.408691 13 1 0 -3.327044 1.709306 0.263991 14 1 0 -2.003656 3.857128 -0.675497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342836 0.000000 3 C 2.424965 1.449549 0.000000 4 C 2.817066 2.424947 1.342817 0.000000 5 C 2.526505 2.874631 2.478086 1.483433 0.000000 6 C 1.483414 2.478183 2.874803 2.526592 1.520450 7 H 1.100196 2.136705 3.439708 3.916214 3.499279 8 H 2.139559 1.099683 2.186836 3.389705 3.966349 9 H 3.389643 2.186826 1.099689 2.139561 3.489565 10 H 3.916149 3.439684 2.136680 1.100181 2.198606 11 H 3.081131 3.440998 3.076262 2.117158 1.126028 12 H 2.117459 3.077150 3.441791 3.081232 2.171156 13 H 2.137734 3.304842 3.825992 3.413569 2.163238 14 H 3.413266 3.826002 3.305138 2.137939 1.123274 6 7 8 9 10 6 C 0.000000 7 H 2.198504 0.000000 8 H 3.489612 2.503480 0.000000 9 H 3.966428 4.312704 2.468486 0.000000 10 H 3.499229 5.015571 4.312796 2.503487 0.000000 11 H 2.171321 3.943662 4.459982 4.023864 2.625325 12 H 1.126003 2.624998 4.024519 4.460510 3.943192 13 H 1.123287 2.443558 4.219092 4.922383 4.321971 14 H 2.162898 4.321520 4.922365 4.219372 2.443636 11 12 13 14 11 H 0.000000 12 H 3.037103 0.000000 13 H 2.314655 1.804703 0.000000 14 H 1.804958 2.313922 2.692049 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115793 1.408088 0.039264 2 6 0 -1.270866 0.723572 0.060547 3 6 0 -1.272425 -0.720945 -0.060119 4 6 0 -0.118790 -1.407870 -0.039679 5 6 0 1.197191 -0.747969 0.142798 6 6 0 1.198881 0.745458 -0.142584 7 1 0 -0.092500 2.504911 0.122142 8 1 0 -2.243547 1.224986 0.169071 9 1 0 -2.246139 -1.220160 -0.169574 10 1 0 -0.097759 -2.504616 -0.123962 11 1 0 1.523880 -0.925198 1.205720 12 1 0 1.526881 0.921777 -1.205227 13 1 0 1.961134 1.240968 0.517124 14 1 0 1.958861 -1.244673 -0.516662 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1495780 5.0386235 2.6584569 Standard basis: VSTO-3G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.1609177664 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.108D+01 DiagD=T ESCF= 105.158778 Diff= 0.101D+03 RMSDP= 0.250D+00. It= 2 PL= 0.442D+00 DiagD=T ESCF= 29.618496 Diff=-0.755D+02 RMSDP= 0.778D-01. It= 3 PL= 0.104D+00 DiagD=T ESCF= 4.620690 Diff=-0.250D+02 RMSDP= 0.315D-01. It= 4 PL= 0.294D-01 DiagD=T ESCF= -0.007198 Diff=-0.463D+01 RMSDP= 0.563D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= 0.796687 Diff= 0.804D+00 RMSDP= 0.238D-02. It= 6 PL= 0.618D-02 DiagD=F ESCF= 0.764168 Diff=-0.325D-01 RMSDP= 0.217D-02. It= 7 PL= 0.353D-03 DiagD=F ESCF= 0.745721 Diff=-0.184D-01 RMSDP= 0.167D-03. It= 8 PL= 0.178D-03 DiagD=F ESCF= 0.753938 Diff= 0.822D-02 RMSDP= 0.864D-04. It= 9 PL= 0.889D-04 DiagD=F ESCF= 0.753896 Diff=-0.415D-04 RMSDP= 0.857D-04. It= 10 PL= 0.968D-05 DiagD=F ESCF= 0.753867 Diff=-0.287D-04 RMSDP= 0.942D-05. It= 11 PL= 0.532D-05 DiagD=F ESCF= 0.753879 Diff= 0.113D-04 RMSDP= 0.529D-05. 3-point extrapolation. It= 12 PL= 0.307D-05 DiagD=F ESCF= 0.753879 Diff=-0.153D-06 RMSDP= 0.652D-05. It= 13 PL= 0.201D-04 DiagD=F ESCF= 0.753877 Diff=-0.125D-05 RMSDP= 0.152D-04. It= 14 PL= 0.890D-05 DiagD=F ESCF= 0.753879 Diff= 0.177D-05 RMSDP= 0.855D-05. It= 15 PL= 0.505D-05 DiagD=F ESCF= 0.753879 Diff=-0.398D-06 RMSDP= 0.109D-04. It= 16 PL= 0.458D-06 DiagD=F ESCF= 0.753878 Diff=-0.419D-06 RMSDP= 0.175D-06. It= 17 PL= 0.161D-06 DiagD=F ESCF= 0.753879 Diff= 0.231D-06 RMSDP= 0.844D-07. Energy= 0.027705071108 NIter= 18. Dipole moment= 0.168915 -0.000105 -0.000464 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026445 -0.000042435 -0.000027917 2 6 -0.000028243 -0.000029274 0.000001542 3 6 0.000025925 0.000010468 -0.000083702 4 6 0.000017642 0.000003816 0.000016001 5 6 -0.000015828 0.000000237 -0.000014435 6 6 -0.000002420 0.000007929 0.000042049 7 1 -0.000002685 -0.000004381 -0.000006969 8 1 0.000014855 -0.000012663 0.000013912 9 1 0.000017786 -0.000005544 0.000034118 10 1 -0.000004194 0.000014699 0.000029916 11 1 -0.000028945 0.000042276 0.000002419 12 1 -0.000027388 -0.000032800 -0.000032395 13 1 -0.000000934 0.000024643 0.000028244 14 1 0.000007985 0.000023029 -0.000002783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083702 RMS 0.000025074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055661 RMS 0.000023661 Search for a local minimum. Step number 10 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.4044576E-06 0.1902554E-05 0.2125866 Update second derivatives using D2CorL and points 9 10 Trust test= 1.40D+00 RLast= 9.07D-03 DXMaxT set to 6.00D-01 RFO step: Lambda= 2.18011661D-07. Quartic linear search produced a step of 0.67078. Iteration 1 RMS(Cart)= 0.00463738 RMS(Int)= 0.00000985 Iteration 2 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53759 0.00001 -0.00001 -0.00015 -0.00016 2.53743 R2 2.80325 0.00005 -0.00015 -0.00013 -0.00028 2.80297 R3 2.07907 0.00000 0.00005 0.00007 0.00012 2.07918 R4 2.73925 0.00005 -0.00012 -0.00009 -0.00021 2.73904 R5 2.07810 0.00002 -0.00008 0.00001 -0.00006 2.07804 R6 2.53756 0.00004 -0.00007 -0.00008 -0.00015 2.53741 R7 2.07811 0.00002 -0.00006 0.00001 -0.00005 2.07807 R8 2.80328 0.00004 0.00003 -0.00002 0.00001 2.80329 R9 2.07904 0.00001 0.00000 0.00004 0.00004 2.07908 R10 2.87323 0.00004 -0.00014 -0.00020 -0.00034 2.87289 R11 2.12788 0.00002 0.00006 0.00006 0.00011 2.12800 R12 2.12268 0.00002 0.00006 0.00009 0.00015 2.12283 R13 2.12784 0.00004 -0.00011 -0.00005 -0.00016 2.12768 R14 2.12270 0.00001 0.00016 0.00021 0.00037 2.12307 A1 2.13716 0.00000 0.00030 0.00050 0.00080 2.13796 A2 2.12376 0.00000 -0.00011 -0.00023 -0.00034 2.12342 A3 2.02172 0.00000 -0.00019 -0.00027 -0.00046 2.02126 A4 2.10318 0.00000 -0.00001 0.00003 0.00003 2.10321 A5 2.12936 0.00001 -0.00011 -0.00014 -0.00025 2.12911 A6 2.05064 -0.00001 0.00011 0.00011 0.00022 2.05086 A7 2.10318 0.00000 -0.00001 0.00005 0.00004 2.10322 A8 2.05062 -0.00001 0.00007 0.00004 0.00012 2.05074 A9 2.12938 0.00001 -0.00006 -0.00009 -0.00015 2.12923 A10 2.13702 0.00001 0.00017 0.00044 0.00060 2.13762 A11 2.12376 0.00001 -0.00002 -0.00005 -0.00007 2.12369 A12 2.02186 -0.00002 -0.00013 -0.00042 -0.00055 2.02131 A13 1.99856 -0.00001 0.00025 0.00061 0.00085 1.99942 A14 1.87913 0.00002 -0.00019 0.00007 -0.00011 1.87902 A15 1.90987 -0.00002 -0.00007 -0.00058 -0.00065 1.90922 A16 1.90864 0.00001 0.00008 0.00021 0.00029 1.90893 A17 1.90010 0.00002 -0.00009 -0.00010 -0.00019 1.89991 A18 1.86279 -0.00001 0.00001 -0.00028 -0.00027 1.86252 A19 1.99847 0.00001 0.00016 0.00067 0.00082 1.99929 A20 1.87958 -0.00003 0.00030 0.00012 0.00043 1.88001 A21 1.90960 0.00000 -0.00032 -0.00040 -0.00072 1.90888 A22 1.90844 0.00004 0.00011 0.00013 0.00024 1.90868 A23 1.90054 -0.00006 0.00005 -0.00019 -0.00014 1.90041 A24 1.86242 0.00003 -0.00034 -0.00039 -0.00073 1.86169 D1 0.02946 0.00001 -0.00011 -0.00042 -0.00053 0.02893 D2 -3.11265 -0.00001 0.00051 -0.00097 -0.00046 -3.11311 D3 3.13390 0.00000 -0.00012 -0.00049 -0.00060 3.13330 D4 -0.32697 0.00000 0.00171 0.00423 0.00593 -0.32103 D5 1.79952 0.00004 0.00218 0.00491 0.00709 1.80661 D6 2.84975 0.00001 0.00171 0.00430 0.00600 2.85575 D7 0.13471 0.00000 -0.00108 -0.00185 -0.00293 0.13178 D8 -3.00469 -0.00004 -0.00001 -0.00363 -0.00364 -3.00833 D9 -3.00638 0.00001 -0.00168 -0.00132 -0.00300 -3.00939 D10 0.03073 -0.00001 0.00051 -0.00016 0.00035 0.03108 D11 3.13540 -0.00002 0.00113 -0.00147 -0.00033 3.13506 D12 -3.11315 0.00003 -0.00061 0.00170 0.00109 -3.11206 D13 -0.32821 0.00002 0.00109 0.00400 0.00509 -0.32312 D14 1.79826 0.00004 0.00122 0.00473 0.00594 1.80420 D15 2.84830 0.00003 0.00050 0.00523 0.00573 2.85403 D16 0.45288 -0.00002 -0.00214 -0.00578 -0.00792 0.44497 D17 -1.65776 -0.00002 -0.00273 -0.00648 -0.00921 -1.66696 D18 -1.65738 -0.00004 -0.00212 -0.00645 -0.00857 -1.66595 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.013856 0.001800 NO RMS Displacement 0.004639 0.001200 NO Predicted change in Energy=-8.391673D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576506 0.526097 -0.066225 2 6 0 -0.240352 0.543333 0.065582 3 6 0 0.489239 1.794109 0.001313 4 6 0 -0.167154 2.964772 -0.039165 5 6 0 -1.647010 3.050609 0.017824 6 6 0 -2.368431 1.754953 -0.316919 7 1 0 -2.148536 -0.413001 -0.028250 8 1 0 0.341199 -0.376221 0.225114 9 1 0 1.587518 1.741074 -0.013996 10 1 0 0.367142 3.925571 -0.082029 11 1 0 -1.930428 3.378177 1.057270 12 1 0 -2.658544 1.759619 -1.404809 13 1 0 -3.324483 1.708622 0.271323 14 1 0 -2.001187 3.854674 -0.682149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342750 0.000000 3 C 2.424813 1.449440 0.000000 4 C 2.816761 2.424809 1.342738 0.000000 5 C 2.526894 2.875309 2.478433 1.483439 0.000000 6 C 1.483267 2.478518 2.875601 2.527138 1.520270 7 H 1.100257 2.136479 3.439486 3.916037 3.500035 8 H 2.139310 1.099650 2.186854 3.389764 3.967254 9 H 3.389682 2.186784 1.099665 2.139380 3.489709 10 H 3.915922 3.439531 2.136583 1.100202 2.198258 11 H 3.085751 3.446178 3.078816 2.117123 1.126088 12 H 2.117590 3.080430 3.447740 3.086163 2.171115 13 H 2.137225 3.303345 3.824224 3.412190 2.163123 14 H 3.411618 3.824215 3.303827 2.137528 1.123354 6 7 8 9 10 6 C 0.000000 7 H 2.198116 0.000000 8 H 3.489670 2.502863 0.000000 9 H 3.967554 4.312579 2.468486 0.000000 10 H 3.500016 5.015450 4.312821 2.503192 0.000000 11 H 2.171427 3.949552 4.466349 4.025377 2.622303 12 H 1.125918 2.622079 4.027023 4.468081 3.949161 13 H 1.123481 2.444153 4.217337 4.920387 4.320626 14 H 2.162657 4.319994 4.920403 4.218120 2.444208 11 12 13 14 11 H 0.000000 12 H 3.035081 0.000000 13 H 2.312685 1.804299 0.000000 14 H 1.804892 2.311626 2.695507 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114417 1.408042 0.038583 2 6 0 -1.270312 0.725071 0.059445 3 6 0 -1.273594 -0.719516 -0.059009 4 6 0 -0.120746 -1.407631 -0.039440 5 6 0 1.196632 -0.749738 0.140228 6 6 0 1.200104 0.744507 -0.139846 7 1 0 -0.090240 2.505069 0.119283 8 1 0 -2.242342 1.228116 0.165912 9 1 0 -2.247981 -1.218027 -0.165407 10 1 0 -0.101153 -2.504572 -0.121786 11 1 0 1.527506 -0.931716 1.201115 12 1 0 1.533805 0.924761 -1.199961 13 1 0 1.959647 1.237385 0.525269 14 1 0 1.954763 -1.245432 -0.524187 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1502566 5.0376181 2.6574289 Standard basis: VSTO-3G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.1569964212 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.674D+00 DiagD=T ESCF= 6.372573 Diff= 0.204D+01 RMSDP= 0.250D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 1.149453 Diff=-0.522D+01 RMSDP= 0.623D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.789014 Diff=-0.360D+00 RMSDP= 0.271D-02. It= 4 PL= 0.180D-02 DiagD=F ESCF= 0.740300 Diff=-0.487D-01 RMSDP= 0.215D-03. It= 5 PL= 0.773D-03 DiagD=F ESCF= 0.753913 Diff= 0.136D-01 RMSDP= 0.895D-04. It= 6 PL= 0.342D-03 DiagD=F ESCF= 0.753863 Diff=-0.500D-04 RMSDP= 0.733D-04. It= 7 PL= 0.360D-04 DiagD=F ESCF= 0.753840 Diff=-0.230D-04 RMSDP= 0.433D-05. It= 8 PL= 0.152D-04 DiagD=F ESCF= 0.753850 Diff= 0.997D-05 RMSDP= 0.194D-05. It= 9 PL= 0.668D-05 DiagD=F ESCF= 0.753850 Diff=-0.236D-07 RMSDP= 0.176D-05. It= 10 PL= 0.461D-06 DiagD=F ESCF= 0.753850 Diff=-0.129D-07 RMSDP= 0.984D-07. Energy= 0.027704008881 NIter= 11. Dipole moment= 0.169334 -0.000309 -0.000057 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063324 -0.000148897 -0.000089599 2 6 0.000005635 -0.000041303 0.000002358 3 6 0.000070812 0.000000915 -0.000038573 4 6 -0.000060809 0.000097950 0.000097463 5 6 0.000079097 0.000138445 -0.000049770 6 6 -0.000177528 -0.000044244 0.000147326 7 1 -0.000005006 0.000003833 0.000020067 8 1 0.000049346 -0.000026125 0.000018543 9 1 0.000041281 -0.000019155 -0.000007857 10 1 0.000010920 0.000015833 -0.000000591 11 1 -0.000019218 0.000003795 -0.000027526 12 1 0.000017427 -0.000044045 -0.000095675 13 1 0.000046513 0.000029510 0.000007526 14 1 0.000004853 0.000033488 0.000016307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177528 RMS 0.000063952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000180956 RMS 0.000048554 Search for a local minimum. Step number 11 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.4522033E-06 0.8119220E-05 0.5569541E-01 Update second derivatives using D2CorL and points 10 11 Trust test= 1.27D+00 RLast= 2.18D-02 DXMaxT set to 6.00D-01 RFO step: Lambda= 1.46854340D-07. Quartic linear search produced a step of 0.37178. Iteration 1 RMS(Cart)= 0.00401299 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53743 0.00011 -0.00006 0.00009 0.00003 2.53746 R2 2.80297 0.00011 -0.00010 0.00010 0.00000 2.80297 R3 2.07918 0.00000 0.00004 0.00002 0.00007 2.07925 R4 2.73904 0.00011 -0.00008 0.00012 0.00005 2.73909 R5 2.07804 0.00005 -0.00002 0.00012 0.00010 2.07814 R6 2.53741 0.00013 -0.00006 0.00007 0.00001 2.53742 R7 2.07807 0.00004 -0.00002 0.00010 0.00008 2.07814 R8 2.80329 0.00001 0.00000 -0.00007 -0.00006 2.80323 R9 2.07908 0.00002 0.00001 0.00007 0.00008 2.07916 R10 2.87289 0.00018 -0.00013 0.00025 0.00012 2.87301 R11 2.12800 -0.00002 0.00004 -0.00009 -0.00004 2.12796 R12 2.12283 0.00001 0.00006 0.00011 0.00016 2.12299 R13 2.12768 0.00009 -0.00006 0.00014 0.00008 2.12776 R14 2.12307 -0.00004 0.00014 -0.00001 0.00013 2.12320 A1 2.13796 -0.00005 0.00030 0.00012 0.00041 2.13837 A2 2.12342 0.00003 -0.00013 0.00002 -0.00010 2.12331 A3 2.02126 0.00002 -0.00017 -0.00011 -0.00028 2.02098 A4 2.10321 0.00001 0.00001 0.00013 0.00013 2.10334 A5 2.12911 0.00002 -0.00009 0.00008 -0.00001 2.12910 A6 2.05086 -0.00004 0.00008 -0.00021 -0.00013 2.05074 A7 2.10322 0.00002 0.00001 0.00013 0.00014 2.10335 A8 2.05074 -0.00003 0.00004 -0.00013 -0.00009 2.05065 A9 2.12923 0.00001 -0.00006 0.00000 -0.00005 2.12918 A10 2.13762 0.00000 0.00022 0.00035 0.00057 2.13819 A11 2.12369 0.00000 -0.00003 -0.00006 -0.00009 2.12360 A12 2.02131 0.00000 -0.00020 -0.00024 -0.00044 2.02087 A13 1.99942 0.00000 0.00032 0.00058 0.00088 2.00030 A14 1.87902 0.00000 -0.00004 -0.00014 -0.00018 1.87884 A15 1.90922 0.00000 -0.00024 -0.00021 -0.00045 1.90877 A16 1.90893 -0.00004 0.00011 -0.00029 -0.00018 1.90875 A17 1.89991 0.00005 -0.00007 0.00033 0.00026 1.90018 A18 1.86252 -0.00003 -0.00010 -0.00034 -0.00043 1.86209 A19 1.99929 0.00003 0.00030 0.00065 0.00094 2.00023 A20 1.88001 -0.00007 0.00016 -0.00062 -0.00046 1.87955 A21 1.90888 0.00002 -0.00027 -0.00002 -0.00028 1.90860 A22 1.90868 0.00002 0.00009 -0.00010 -0.00001 1.90867 A23 1.90041 -0.00005 -0.00005 -0.00014 -0.00019 1.90022 A24 1.86169 0.00005 -0.00027 0.00021 -0.00006 1.86163 D1 0.02893 0.00000 -0.00020 0.00024 0.00005 0.02898 D2 -3.11311 -0.00001 -0.00017 -0.00017 -0.00034 -3.11344 D3 3.13330 0.00003 -0.00022 0.00138 0.00116 3.13446 D4 -0.32103 0.00002 0.00221 0.00293 0.00513 -0.31590 D5 1.80661 0.00001 0.00264 0.00276 0.00540 1.81201 D6 2.85575 -0.00001 0.00223 0.00185 0.00408 2.85983 D7 0.13178 0.00000 -0.00109 -0.00118 -0.00227 0.12952 D8 -3.00833 -0.00001 -0.00135 -0.00089 -0.00224 -3.01057 D9 -3.00939 0.00001 -0.00112 -0.00078 -0.00190 -3.01128 D10 0.03108 -0.00003 0.00013 -0.00139 -0.00126 0.02982 D11 3.13506 0.00001 -0.00012 0.00042 0.00030 3.13536 D12 -3.11206 -0.00002 0.00041 -0.00169 -0.00128 -3.11335 D13 -0.32312 0.00005 0.00189 0.00451 0.00640 -0.31672 D14 1.80420 0.00001 0.00221 0.00441 0.00662 1.81082 D15 2.85403 0.00001 0.00213 0.00279 0.00492 2.85895 D16 0.44497 -0.00004 -0.00294 -0.00500 -0.00795 0.43702 D17 -1.66696 0.00002 -0.00342 -0.00457 -0.00799 -1.67495 D18 -1.66595 -0.00002 -0.00319 -0.00500 -0.00819 -1.67414 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.011718 0.001800 NO RMS Displacement 0.004014 0.001200 NO Predicted change in Energy=-5.539554D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576123 0.525720 -0.067735 2 6 0 -0.239926 0.542950 0.063821 3 6 0 0.489509 1.794005 0.002747 4 6 0 -0.166918 2.964679 -0.037085 5 6 0 -1.646860 3.051058 0.015820 6 6 0 -2.368929 1.754695 -0.315042 7 1 0 -2.147930 -0.413606 -0.031041 8 1 0 0.341881 -0.376887 0.221135 9 1 0 1.587861 1.741139 -0.010743 10 1 0 0.367473 3.925569 -0.077818 11 1 0 -1.932603 3.383333 1.053109 12 1 0 -2.663976 1.758647 -1.401650 13 1 0 -3.322383 1.708273 0.277524 14 1 0 -1.998607 3.852813 -0.688155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342768 0.000000 3 C 2.424943 1.449463 0.000000 4 C 2.816969 2.424930 1.342744 0.000000 5 C 2.527709 2.876174 2.478796 1.483405 0.000000 6 C 1.483267 2.478814 2.876318 2.527880 1.520332 7 H 1.100292 2.136464 3.439589 3.916281 3.501023 8 H 2.139365 1.099702 2.186837 3.389928 3.968381 9 H 3.389880 2.186784 1.099706 2.139391 3.489988 10 H 3.916202 3.439638 2.136574 1.100247 2.197971 11 H 3.090197 3.451322 3.081534 2.116940 1.126066 12 H 2.117277 3.082458 3.452253 3.090607 2.171191 13 H 2.137068 3.302301 3.822744 3.410938 2.163085 14 H 3.410713 3.822777 3.302538 2.137231 1.123440 6 7 8 9 10 6 C 0.000000 7 H 2.197959 0.000000 8 H 3.489931 2.502819 0.000000 9 H 3.968497 4.312711 2.468252 0.000000 10 H 3.500981 5.015763 4.312905 2.503114 0.000000 11 H 2.171331 3.954553 4.472662 4.027685 2.619802 12 H 1.125960 2.619839 4.028537 4.473595 3.954462 13 H 1.123550 2.444774 4.216385 4.918808 4.319457 14 H 2.162973 4.319309 4.918847 4.216729 2.444614 11 12 13 14 11 H 0.000000 12 H 3.033209 0.000000 13 H 2.310595 1.804346 0.000000 14 H 1.804651 2.310265 2.698884 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116225 1.408059 0.038104 2 6 0 -1.271391 0.723801 0.058277 3 6 0 -1.273061 -0.720985 -0.058062 4 6 0 -0.119472 -1.407868 -0.038438 5 6 0 1.197844 -0.748939 0.137576 6 6 0 1.199580 0.746307 -0.137461 7 1 0 -0.093454 2.505187 0.118328 8 1 0 -2.244161 1.225903 0.162953 9 1 0 -2.247022 -1.220735 -0.162961 10 1 0 -0.098877 -2.504932 -0.119491 11 1 0 1.533503 -0.934193 1.196367 12 1 0 1.536823 0.930742 -1.195779 13 1 0 1.956018 1.238140 0.532066 14 1 0 1.953519 -1.242360 -0.531460 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1495713 5.0366201 2.6561223 Standard basis: VSTO-3G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.1469920727 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.674D+00 DiagD=T ESCF= 6.372824 Diff= 0.204D+01 RMSDP= 0.250D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 1.149493 Diff=-0.522D+01 RMSDP= 0.623D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.789004 Diff=-0.360D+00 RMSDP= 0.271D-02. It= 4 PL= 0.181D-02 DiagD=F ESCF= 0.740276 Diff=-0.487D-01 RMSDP= 0.215D-03. It= 5 PL= 0.773D-03 DiagD=F ESCF= 0.753895 Diff= 0.136D-01 RMSDP= 0.894D-04. It= 6 PL= 0.342D-03 DiagD=F ESCF= 0.753845 Diff=-0.499D-04 RMSDP= 0.732D-04. It= 7 PL= 0.359D-04 DiagD=F ESCF= 0.753822 Diff=-0.230D-04 RMSDP= 0.432D-05. It= 8 PL= 0.151D-04 DiagD=F ESCF= 0.753832 Diff= 0.994D-05 RMSDP= 0.193D-05. It= 9 PL= 0.666D-05 DiagD=F ESCF= 0.753832 Diff=-0.235D-07 RMSDP= 0.175D-05. It= 10 PL= 0.457D-06 DiagD=F ESCF= 0.753832 Diff=-0.128D-07 RMSDP= 0.977D-07. Energy= 0.027703355435 NIter= 11. Dipole moment= 0.169716 -0.000155 -0.000115 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012322 -0.000083708 -0.000002052 2 6 -0.000013461 0.000001324 0.000020650 3 6 0.000022781 -0.000012211 -0.000050649 4 6 -0.000063957 0.000046280 -0.000022845 5 6 0.000097186 0.000115984 0.000015052 6 6 -0.000147678 -0.000047694 0.000082441 7 1 0.000006207 0.000011925 -0.000012287 8 1 0.000025060 -0.000002092 0.000007934 9 1 0.000014922 -0.000013160 0.000008796 10 1 0.000015968 -0.000000676 0.000025905 11 1 -0.000027889 0.000002134 0.000003302 12 1 0.000010992 -0.000017957 -0.000074913 13 1 0.000065195 0.000016311 -0.000013011 14 1 0.000006995 -0.000016461 0.000011677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147678 RMS 0.000045298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117241 RMS 0.000027111 Search for a local minimum. Step number 12 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.2038848E-06 0.4601722E-05 0.4430619E-01 Update second derivatives using D2CorL and points 11 12 Trust test= 1.18D+00 RLast= 1.99D-02 DXMaxT set to 6.00D-01 RFO step: Lambda= 3.49173918D-08. Quartic linear search produced a step of 0.21995. Iteration 1 RMS(Cart)= 0.00131804 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53746 0.00003 0.00001 0.00003 0.00004 2.53750 R2 2.80297 0.00005 0.00000 0.00009 0.00009 2.80306 R3 2.07925 -0.00001 0.00001 -0.00005 -0.00004 2.07922 R4 2.73909 0.00002 0.00001 0.00000 0.00001 2.73910 R5 2.07814 0.00002 0.00002 0.00003 0.00005 2.07819 R6 2.53742 0.00005 0.00000 0.00006 0.00007 2.53749 R7 2.07814 0.00002 0.00002 0.00003 0.00005 2.07819 R8 2.80323 -0.00002 -0.00001 -0.00007 -0.00009 2.80314 R9 2.07916 0.00001 0.00002 0.00002 0.00004 2.07920 R10 2.87301 0.00012 0.00003 0.00022 0.00024 2.87325 R11 2.12796 0.00001 -0.00001 0.00003 0.00002 2.12798 R12 2.12299 -0.00002 0.00004 -0.00006 -0.00003 2.12297 R13 2.12776 0.00007 0.00002 0.00017 0.00019 2.12794 R14 2.12320 -0.00006 0.00003 -0.00020 -0.00017 2.12303 A1 2.13837 -0.00003 0.00009 -0.00009 0.00000 2.13838 A2 2.12331 0.00002 -0.00002 0.00008 0.00005 2.12337 A3 2.02098 0.00001 -0.00006 -0.00001 -0.00007 2.02091 A4 2.10334 0.00001 0.00003 0.00006 0.00008 2.10343 A5 2.12910 0.00001 0.00000 0.00013 0.00013 2.12923 A6 2.05074 -0.00003 -0.00003 -0.00018 -0.00021 2.05053 A7 2.10335 0.00002 0.00003 0.00004 0.00007 2.10342 A8 2.05065 -0.00002 -0.00002 -0.00012 -0.00014 2.05051 A9 2.12918 0.00001 -0.00001 0.00008 0.00007 2.12925 A10 2.13819 0.00000 0.00013 0.00004 0.00016 2.13835 A11 2.12360 -0.00001 -0.00002 -0.00011 -0.00013 2.12347 A12 2.02087 0.00001 -0.00010 0.00006 -0.00004 2.02084 A13 2.00030 -0.00001 0.00019 0.00004 0.00024 2.00054 A14 1.87884 0.00003 -0.00004 0.00031 0.00028 1.87912 A15 1.90877 0.00000 -0.00010 -0.00010 -0.00020 1.90857 A16 1.90875 -0.00002 -0.00004 -0.00008 -0.00012 1.90863 A17 1.90018 0.00000 0.00006 -0.00016 -0.00010 1.90007 A18 1.86209 0.00000 -0.00010 -0.00002 -0.00011 1.86198 A19 2.00023 0.00001 0.00021 0.00009 0.00030 2.00053 A20 1.87955 -0.00002 -0.00010 -0.00021 -0.00031 1.87924 A21 1.90860 0.00000 -0.00006 0.00003 -0.00003 1.90857 A22 1.90867 0.00001 0.00000 -0.00005 -0.00005 1.90862 A23 1.90022 -0.00003 -0.00004 -0.00014 -0.00018 1.90004 A24 1.86163 0.00004 -0.00001 0.00029 0.00028 1.86190 D1 0.02898 0.00000 0.00001 -0.00007 -0.00006 0.02892 D2 -3.11344 0.00000 -0.00007 0.00014 0.00007 -3.11338 D3 3.13446 -0.00001 0.00026 -0.00066 -0.00041 3.13405 D4 -0.31590 0.00000 0.00113 0.00022 0.00135 -0.31455 D5 1.81201 0.00000 0.00119 0.00006 0.00125 1.81327 D6 2.85983 0.00001 0.00090 0.00078 0.00168 2.86151 D7 0.12952 0.00001 -0.00050 0.00027 -0.00023 0.12929 D8 -3.01057 -0.00001 -0.00049 -0.00039 -0.00088 -3.01146 D9 -3.01128 0.00001 -0.00042 0.00007 -0.00035 -3.01163 D10 0.02982 -0.00001 -0.00028 -0.00063 -0.00091 0.02891 D11 3.13536 -0.00002 0.00007 -0.00127 -0.00120 3.13416 D12 -3.11335 0.00001 -0.00028 0.00006 -0.00022 -3.11357 D13 -0.31672 0.00001 0.00141 0.00077 0.00218 -0.31454 D14 1.81082 0.00000 0.00146 0.00093 0.00238 1.81320 D15 2.85895 0.00002 0.00108 0.00138 0.00246 2.86141 D16 0.43702 0.00000 -0.00175 -0.00052 -0.00226 0.43475 D17 -1.67495 0.00002 -0.00176 -0.00027 -0.00202 -1.67698 D18 -1.67414 -0.00002 -0.00180 -0.00089 -0.00269 -1.67683 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003846 0.001800 NO RMS Displacement 0.001318 0.001200 NO Predicted change in Energy=-1.340611D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576093 0.525530 -0.067933 2 6 0 -0.239848 0.542845 0.063343 3 6 0 0.489537 1.793961 0.002777 4 6 0 -0.166874 2.964701 -0.036570 5 6 0 -1.646798 3.051273 0.015237 6 6 0 -2.369134 1.754588 -0.314366 7 1 0 -2.147787 -0.413872 -0.031987 8 1 0 0.342244 -0.376965 0.219948 9 1 0 1.587919 1.741022 -0.010105 10 1 0 0.367690 3.925581 -0.075783 11 1 0 -1.933493 3.385150 1.051762 12 1 0 -2.665404 1.758157 -1.400746 13 1 0 -3.321690 1.708345 0.279482 14 1 0 -1.997800 3.852071 -0.690174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342789 0.000000 3 C 2.425025 1.449469 0.000000 4 C 2.817168 2.425014 1.342779 0.000000 5 C 2.528101 2.876462 2.478894 1.483359 0.000000 6 C 1.483317 2.478880 2.876479 2.528140 1.520460 7 H 1.100273 2.136499 3.439653 3.916477 3.501492 8 H 2.139483 1.099731 2.186728 3.389947 3.968755 9 H 3.389946 2.186722 1.099732 2.139484 3.490100 10 H 3.916466 3.439675 2.136545 1.100267 2.197922 11 H 3.091743 3.453129 3.082747 2.117117 1.126078 12 H 2.117158 3.082833 3.453232 3.091825 2.171340 13 H 2.137021 3.301948 3.822218 3.410453 2.162995 14 H 3.410410 3.822193 3.301946 2.137034 1.123425 6 7 8 9 10 6 C 0.000000 7 H 2.197942 0.000000 8 H 3.490069 2.503015 0.000000 9 H 3.968756 4.312719 2.467894 0.000000 10 H 3.501477 5.016014 4.312773 2.503112 0.000000 11 H 2.171364 3.956387 4.474863 4.028779 2.618944 12 H 1.126060 2.618995 4.028814 4.474923 3.956377 13 H 1.123458 2.445172 4.216216 4.918251 4.319014 14 H 2.162997 4.319024 4.918219 4.216207 2.445082 11 12 13 14 11 H 0.000000 12 H 3.032754 0.000000 13 H 2.309802 1.804539 0.000000 14 H 1.804575 2.309781 2.699719 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117688 1.408078 0.038141 2 6 0 -1.272161 0.722600 0.058040 3 6 0 -1.272395 -0.722215 -0.058014 4 6 0 -0.118150 -1.408058 -0.038131 5 6 0 1.198701 -0.748004 0.136756 6 6 0 1.198925 0.747651 -0.136770 7 1 0 -0.096062 2.505252 0.117779 8 1 0 -2.245592 1.223598 0.162162 9 1 0 -2.245985 -1.222875 -0.162290 10 1 0 -0.096757 -2.505224 -0.117859 11 1 0 1.536327 -0.933979 1.194809 12 1 0 1.536728 0.933514 -1.194765 13 1 0 1.954169 1.239468 0.533961 14 1 0 1.953776 -1.240066 -0.533930 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1490238 5.0363602 2.6556779 Standard basis: VSTO-3G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.1427266085 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.674D+00 DiagD=T ESCF= 6.372471 Diff= 0.204D+01 RMSDP= 0.250D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 1.149449 Diff=-0.522D+01 RMSDP= 0.623D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.788987 Diff=-0.360D+00 RMSDP= 0.271D-02. It= 4 PL= 0.181D-02 DiagD=F ESCF= 0.740275 Diff=-0.487D-01 RMSDP= 0.215D-03. It= 5 PL= 0.773D-03 DiagD=F ESCF= 0.753891 Diff= 0.136D-01 RMSDP= 0.891D-04. It= 6 PL= 0.342D-03 DiagD=F ESCF= 0.753841 Diff=-0.497D-04 RMSDP= 0.730D-04. It= 7 PL= 0.359D-04 DiagD=F ESCF= 0.753818 Diff=-0.228D-04 RMSDP= 0.430D-05. It= 8 PL= 0.151D-04 DiagD=F ESCF= 0.753828 Diff= 0.987D-05 RMSDP= 0.192D-05. It= 9 PL= 0.666D-05 DiagD=F ESCF= 0.753828 Diff=-0.232D-07 RMSDP= 0.173D-05. It= 10 PL= 0.478D-06 DiagD=F ESCF= 0.753828 Diff=-0.126D-07 RMSDP= 0.949D-07. Energy= 0.027703223783 NIter= 11. Dipole moment= 0.169740 -0.000021 -0.000065 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032640 -0.000010451 -0.000018831 2 6 -0.000027732 0.000005554 -0.000019635 3 6 -0.000013617 0.000016366 0.000007322 4 6 -0.000018188 -0.000012684 0.000011224 5 6 0.000047460 0.000036674 0.000005022 6 6 -0.000041350 -0.000029642 0.000023131 7 1 0.000000981 0.000004837 0.000009537 8 1 -0.000001571 0.000002762 0.000007696 9 1 -0.000002753 0.000000735 -0.000000687 10 1 0.000005986 -0.000006125 -0.000006584 11 1 -0.000002284 -0.000005776 -0.000003169 12 1 0.000007241 -0.000002150 -0.000008534 13 1 0.000014189 0.000001031 -0.000006158 14 1 -0.000001001 -0.000001133 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047460 RMS 0.000016415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035591 RMS 0.000009412 Search for a local minimum. Step number 13 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.4882973E-08 0.5102382E-06 0.9569986E-02 Update second derivatives using D2CorL and points 12 13 Trust test= 9.82D-01 RLast= 6.59D-03 DXMaxT set to 6.00D-01 RFO step: Lambda= 4.26627168D-09. Quartic linear search produced a step of -0.02229. Iteration 1 RMS(Cart)= 0.00012231 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53750 -0.00003 0.00000 -0.00006 -0.00006 2.53745 R2 2.80306 0.00000 0.00000 0.00002 0.00001 2.80308 R3 2.07922 0.00000 0.00000 -0.00002 -0.00002 2.07920 R4 2.73910 0.00000 0.00000 -0.00001 -0.00001 2.73909 R5 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 R6 2.53749 -0.00002 0.00000 -0.00003 -0.00004 2.53745 R7 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 R8 2.80314 -0.00003 0.00000 -0.00005 -0.00005 2.80309 R9 2.07920 0.00000 0.00000 -0.00001 -0.00001 2.07920 R10 2.87325 0.00004 -0.00001 0.00011 0.00010 2.87335 R11 2.12798 0.00000 0.00000 0.00000 0.00000 2.12798 R12 2.12297 0.00000 0.00000 -0.00001 -0.00001 2.12295 R13 2.12794 0.00001 0.00000 0.00004 0.00004 2.12798 R14 2.12303 -0.00002 0.00000 -0.00007 -0.00007 2.12296 A1 2.13838 0.00000 0.00000 -0.00003 -0.00003 2.13834 A2 2.12337 0.00000 0.00000 0.00002 0.00002 2.12339 A3 2.02091 0.00000 0.00000 0.00002 0.00002 2.02093 A4 2.10343 0.00001 0.00000 0.00002 0.00002 2.10345 A5 2.12923 0.00000 0.00000 0.00001 0.00001 2.12924 A6 2.05053 0.00000 0.00000 -0.00004 -0.00003 2.05050 A7 2.10342 0.00001 0.00000 0.00003 0.00002 2.10345 A8 2.05051 0.00000 0.00000 -0.00002 -0.00002 2.05049 A9 2.12925 0.00000 0.00000 0.00000 0.00000 2.12924 A10 2.13835 0.00000 0.00000 -0.00001 -0.00001 2.13835 A11 2.12347 -0.00001 0.00000 -0.00006 -0.00006 2.12341 A12 2.02084 0.00001 0.00000 0.00007 0.00007 2.02091 A13 2.00054 0.00000 -0.00001 -0.00001 -0.00002 2.00052 A14 1.87912 0.00000 -0.00001 0.00006 0.00005 1.87917 A15 1.90857 0.00000 0.00000 0.00002 0.00002 1.90859 A16 1.90863 -0.00001 0.00000 -0.00006 -0.00006 1.90857 A17 1.90007 0.00000 0.00000 -0.00002 -0.00002 1.90005 A18 1.86198 0.00000 0.00000 0.00002 0.00002 1.86200 A19 2.00053 0.00000 -0.00001 0.00000 0.00000 2.00053 A20 1.87924 -0.00001 0.00001 -0.00010 -0.00010 1.87914 A21 1.90857 0.00000 0.00000 0.00005 0.00005 1.90862 A22 1.90862 0.00000 0.00000 -0.00005 -0.00005 1.90857 A23 1.90004 0.00000 0.00000 0.00001 0.00002 1.90006 A24 1.86190 0.00001 -0.00001 0.00010 0.00009 1.86200 D1 0.02892 0.00000 0.00000 -0.00002 -0.00001 0.02891 D2 -3.11338 -0.00001 0.00000 -0.00034 -0.00034 -3.11372 D3 3.13405 0.00001 0.00001 0.00035 0.00036 3.13441 D4 -0.31455 0.00001 -0.00003 0.00001 -0.00002 -0.31456 D5 1.81327 0.00000 -0.00003 -0.00013 -0.00015 1.81311 D6 2.86151 -0.00001 -0.00004 -0.00033 -0.00037 2.86114 D7 0.12929 0.00000 0.00001 0.00003 0.00003 0.12932 D8 -3.01146 0.00000 0.00002 -0.00001 0.00001 -3.01144 D9 -3.01163 0.00001 0.00001 0.00034 0.00034 -3.01129 D10 0.02891 0.00000 0.00002 -0.00002 0.00000 0.02891 D11 3.13416 0.00001 0.00003 0.00013 0.00015 3.13431 D12 -3.11357 0.00000 0.00000 0.00002 0.00002 -3.11355 D13 -0.31454 0.00000 -0.00005 0.00002 -0.00003 -0.31457 D14 1.81320 0.00000 -0.00005 -0.00002 -0.00008 1.81313 D15 2.86141 0.00000 -0.00005 -0.00012 -0.00017 2.86124 D16 0.43475 -0.00001 0.00005 -0.00001 0.00004 0.43479 D17 -1.67698 0.00001 0.00005 0.00016 0.00021 -1.67677 D18 -1.67683 0.00000 0.00006 -0.00003 0.00003 -1.67680 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-1.389276D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4833 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1003 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4495 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3428 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0997 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4834 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1003 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5205 -DE/DX = 0.0 ! ! R11 R(5,11) 1.1261 -DE/DX = 0.0 ! ! R12 R(5,14) 1.1234 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1261 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1235 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.5199 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6599 -DE/DX = 0.0 ! ! A3 A(6,1,7) 115.7899 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5175 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.996 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4865 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5173 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.4858 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.9968 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.5187 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6658 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.7854 -DE/DX = 0.0 ! ! A13 A(4,5,6) 114.6222 -DE/DX = 0.0 ! ! A14 A(4,5,11) 107.6654 -DE/DX = 0.0 ! ! A15 A(4,5,14) 109.353 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.3564 -DE/DX = 0.0 ! ! A17 A(6,5,14) 108.8662 -DE/DX = 0.0 ! ! A18 A(11,5,14) 106.6834 -DE/DX = 0.0 ! ! A19 A(1,6,5) 114.622 -DE/DX = 0.0 ! ! A20 A(1,6,12) 107.6724 -DE/DX = 0.0 ! ! A21 A(1,6,13) 109.3529 -DE/DX = 0.0 ! ! A22 A(5,6,12) 109.3557 -DE/DX = 0.0 ! ! A23 A(5,6,13) 108.8641 -DE/DX = 0.0 ! ! A24 A(12,6,13) 106.6793 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.657 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -178.3835 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.568 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) -18.0222 -DE/DX = 0.0 ! ! D5 D(2,1,6,12) 103.8925 -DE/DX = 0.0 ! ! D6 D(7,1,6,5) 163.9525 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 7.4076 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) -172.5437 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) -172.5537 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 1.6565 -DE/DX = 0.0 ! ! D11 D(2,3,4,10) 179.5739 -DE/DX = 0.0 ! ! D12 D(9,3,4,5) -178.3944 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) -18.0217 -DE/DX = 0.0 ! ! D14 D(3,4,5,11) 103.889 -DE/DX = 0.0 ! ! D15 D(10,4,5,6) 163.9468 -DE/DX = 0.0 ! ! D16 D(4,5,6,1) 24.9095 -DE/DX = 0.0 ! ! D17 D(4,5,6,12) -96.0837 -DE/DX = 0.0 ! ! D18 D(11,5,6,1) -96.0754 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576093 0.525530 -0.067933 2 6 0 -0.239848 0.542845 0.063343 3 6 0 0.489537 1.793961 0.002777 4 6 0 -0.166874 2.964701 -0.036570 5 6 0 -1.646798 3.051273 0.015237 6 6 0 -2.369134 1.754588 -0.314366 7 1 0 -2.147787 -0.413872 -0.031987 8 1 0 0.342244 -0.376965 0.219948 9 1 0 1.587919 1.741022 -0.010105 10 1 0 0.367690 3.925581 -0.075783 11 1 0 -1.933493 3.385150 1.051762 12 1 0 -2.665404 1.758157 -1.400746 13 1 0 -3.321690 1.708345 0.279482 14 1 0 -1.997800 3.852071 -0.690174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342789 0.000000 3 C 2.425025 1.449469 0.000000 4 C 2.817168 2.425014 1.342779 0.000000 5 C 2.528101 2.876462 2.478894 1.483359 0.000000 6 C 1.483317 2.478880 2.876479 2.528140 1.520460 7 H 1.100273 2.136499 3.439653 3.916477 3.501492 8 H 2.139483 1.099731 2.186728 3.389947 3.968755 9 H 3.389946 2.186722 1.099732 2.139484 3.490100 10 H 3.916466 3.439675 2.136545 1.100267 2.197922 11 H 3.091743 3.453129 3.082747 2.117117 1.126078 12 H 2.117158 3.082833 3.453232 3.091825 2.171340 13 H 2.137021 3.301948 3.822218 3.410453 2.162995 14 H 3.410410 3.822193 3.301946 2.137034 1.123425 6 7 8 9 10 6 C 0.000000 7 H 2.197942 0.000000 8 H 3.490069 2.503015 0.000000 9 H 3.968756 4.312719 2.467894 0.000000 10 H 3.501477 5.016014 4.312773 2.503112 0.000000 11 H 2.171364 3.956387 4.474863 4.028779 2.618944 12 H 1.126060 2.618995 4.028814 4.474923 3.956377 13 H 1.123458 2.445172 4.216216 4.918251 4.319014 14 H 2.162997 4.319024 4.918219 4.216207 2.445082 11 12 13 14 11 H 0.000000 12 H 3.032754 0.000000 13 H 2.309802 1.804539 0.000000 14 H 1.804575 2.309781 2.699719 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117688 1.408078 0.038141 2 6 0 -1.272161 0.722600 0.058040 3 6 0 -1.272395 -0.722215 -0.058014 4 6 0 -0.118150 -1.408058 -0.038131 5 6 0 1.198701 -0.748004 0.136756 6 6 0 1.198925 0.747651 -0.136770 7 1 0 -0.096062 2.505252 0.117779 8 1 0 -2.245592 1.223598 0.162162 9 1 0 -2.245985 -1.222875 -0.162290 10 1 0 -0.096757 -2.505224 -0.117859 11 1 0 1.536327 -0.933979 1.194809 12 1 0 1.536728 0.933514 -1.194765 13 1 0 1.954169 1.239468 0.533961 14 1 0 1.953776 -1.240066 -0.533930 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1490238 5.0363602 2.6556779 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42080 -1.15732 -1.15726 -0.87774 -0.83009 Alpha occ. eigenvalues -- -0.63837 -0.61856 -0.56625 -0.54908 -0.51335 Alpha occ. eigenvalues -- -0.49096 -0.46146 -0.43086 -0.41918 -0.41666 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14004 0.14310 0.14805 Alpha virt. eigenvalues -- 0.15745 0.16058 0.16480 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18117 0.19183 0.19183 0.21389 0.21444 Alpha virt. eigenvalues -- 0.22598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154900 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140040 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154905 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129145 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129137 7 H 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 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877244 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872729 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872729 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877241 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.912189 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912187 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 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.913760 0.000000 14 H 0.000000 0.913755 Mulliken atomic charges: 1 1 C -0.154900 2 C -0.140040 3 C -0.140039 4 C -0.154905 5 C -0.129145 6 C -0.129137 7 H 0.122756 8 H 0.127271 9 H 0.127271 10 H 0.122759 11 H 0.087811 12 H 0.087813 13 H 0.086240 14 H 0.086245 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.032144 2 C -0.012769 3 C -0.012768 4 C -0.032145 5 C 0.044910 6 C 0.044916 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C6H8|PCUSER|23-Mar-2011|0||# opt freq am1 g eom=connectivity||cyclohexadiene optfreq am1||0,1|C,-1.5760927978,0.52 5529906,-0.0679325432|C,-0.2398479173,0.5428452263,0.0633431999|C,0.48 95371437,1.7939608195,0.0027767792|C,-0.1668739113,2.9647012231,-0.036 5695929|C,-1.646798024,3.0512732399,0.015236512|C,-2.3691340266,1.7545 881804,-0.3143659258|H,-2.1477868978,-0.4138715336,-0.0319871968|H,0.3 422438111,-0.3769653321,0.2199477404|H,1.5879189465,1.7410217868,-0.01 01049146|H,0.3676904921,3.9255812185,-0.0757830863|H,-1.9334928813,3.3 851498063,1.0517619479|H,-2.6654040998,1.7581566441,-1.4007460662|H,-3 .321690435,1.7083446273,0.2794824047|H,-1.9977999325,3.8520711275,-0.6 901738583||Version=IA32W-G03RevE.01|State=1-A|HF=0.0277032|RMSD=0.000e +000|RMSF=1.641e-005|Thermal=0.|Dipole=-0.1465004,0.0847962,-0.0126077 |PG=C01 [X(C6H8)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 20:19:48 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/10=4,30=1,46=1/3; 99//99; -------------------------- cyclohexadiene optfreq am1 -------------------------- Redundant internal coordinates taken from checkpoint file: H:\Lab Reports\Year 3\Computational\Module 3\maleic diels alder\opt_cyclohexadiene_am1.chk Charge = 0 Multiplicity = 1 C,0,-1.5760927978,0.525529906,-0.0679325432 C,0,-0.2398479173,0.5428452263,0.0633431999 C,0,0.4895371437,1.7939608195,0.0027767792 C,0,-0.1668739113,2.9647012231,-0.0365695929 C,0,-1.646798024,3.0512732399,0.015236512 C,0,-2.3691340266,1.7545881804,-0.3143659258 H,0,-2.1477868978,-0.4138715336,-0.0319871968 H,0,0.3422438111,-0.3769653321,0.2199477404 H,0,1.5879189465,1.7410217868,-0.0101049146 H,0,0.3676904921,3.9255812185,-0.0757830863 H,0,-1.9334928813,3.3851498063,1.0517619479 H,0,-2.6654040998,1.7581566441,-1.4007460662 H,0,-3.321690435,1.7083446273,0.2794824047 H,0,-1.9977999325,3.8520711275,-0.6901738583 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4833 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1003 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4495 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3428 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0997 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4834 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1003 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5205 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.1261 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.1234 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.1235 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.5199 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6599 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.7899 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5175 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.996 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4865 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.5173 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.4858 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.9968 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.5187 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6658 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 115.7854 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 114.6222 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 107.6654 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 109.353 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 109.3564 calculate D2E/DX2 analytically ! ! A17 A(6,5,14) 108.8662 calculate D2E/DX2 analytically ! ! A18 A(11,5,14) 106.6834 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 114.622 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 107.6724 calculate D2E/DX2 analytically ! ! A21 A(1,6,13) 109.3529 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 109.3557 calculate D2E/DX2 analytically ! ! A23 A(5,6,13) 108.8641 calculate D2E/DX2 analytically ! ! A24 A(12,6,13) 106.6793 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.657 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -178.3835 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.568 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,5) -18.0222 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,12) 103.8925 calculate D2E/DX2 analytically ! ! D6 D(7,1,6,5) 163.9525 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 7.4076 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,9) -172.5437 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,4) -172.5537 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,5) 1.6565 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,10) 179.5739 calculate D2E/DX2 analytically ! ! D12 D(9,3,4,5) -178.3944 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,6) -18.0217 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,11) 103.889 calculate D2E/DX2 analytically ! ! D15 D(10,4,5,6) 163.9468 calculate D2E/DX2 analytically ! ! D16 D(4,5,6,1) 24.9095 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,12) -96.0837 calculate D2E/DX2 analytically ! ! D18 D(11,5,6,1) -96.0754 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 -1.576093 0.525530 -0.067933 2 6 0 -0.239848 0.542845 0.063343 3 6 0 0.489537 1.793961 0.002777 4 6 0 -0.166874 2.964701 -0.036570 5 6 0 -1.646798 3.051273 0.015237 6 6 0 -2.369134 1.754588 -0.314366 7 1 0 -2.147787 -0.413872 -0.031987 8 1 0 0.342244 -0.376965 0.219948 9 1 0 1.587919 1.741022 -0.010105 10 1 0 0.367690 3.925581 -0.075783 11 1 0 -1.933493 3.385150 1.051762 12 1 0 -2.665404 1.758157 -1.400746 13 1 0 -3.321690 1.708345 0.279482 14 1 0 -1.997800 3.852071 -0.690174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342789 0.000000 3 C 2.425025 1.449469 0.000000 4 C 2.817168 2.425014 1.342779 0.000000 5 C 2.528101 2.876462 2.478894 1.483359 0.000000 6 C 1.483317 2.478880 2.876479 2.528140 1.520460 7 H 1.100273 2.136499 3.439653 3.916477 3.501492 8 H 2.139483 1.099731 2.186728 3.389947 3.968755 9 H 3.389946 2.186722 1.099732 2.139484 3.490100 10 H 3.916466 3.439675 2.136545 1.100267 2.197922 11 H 3.091743 3.453129 3.082747 2.117117 1.126078 12 H 2.117158 3.082833 3.453232 3.091825 2.171340 13 H 2.137021 3.301948 3.822218 3.410453 2.162995 14 H 3.410410 3.822193 3.301946 2.137034 1.123425 6 7 8 9 10 6 C 0.000000 7 H 2.197942 0.000000 8 H 3.490069 2.503015 0.000000 9 H 3.968756 4.312719 2.467894 0.000000 10 H 3.501477 5.016014 4.312773 2.503112 0.000000 11 H 2.171364 3.956387 4.474863 4.028779 2.618944 12 H 1.126060 2.618995 4.028814 4.474923 3.956377 13 H 1.123458 2.445172 4.216216 4.918251 4.319014 14 H 2.162997 4.319024 4.918219 4.216207 2.445082 11 12 13 14 11 H 0.000000 12 H 3.032754 0.000000 13 H 2.309802 1.804539 0.000000 14 H 1.804575 2.309781 2.699719 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117688 1.408078 0.038141 2 6 0 -1.272161 0.722600 0.058040 3 6 0 -1.272395 -0.722215 -0.058014 4 6 0 -0.118150 -1.408058 -0.038131 5 6 0 1.198701 -0.748004 0.136756 6 6 0 1.198925 0.747651 -0.136770 7 1 0 -0.096062 2.505252 0.117779 8 1 0 -2.245592 1.223598 0.162162 9 1 0 -2.245985 -1.222875 -0.162290 10 1 0 -0.096757 -2.505224 -0.117859 11 1 0 1.536327 -0.933979 1.194809 12 1 0 1.536728 0.933514 -1.194765 13 1 0 1.954169 1.239468 0.533961 14 1 0 1.953776 -1.240066 -0.533930 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1490238 5.0363602 2.6556779 Standard basis: VSTO-3G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.1427266085 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: H:\Lab Reports\Year 3\Computational\Module 3\maleic diels alder\opt_cyclohexadie ne_am1.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.674D+00 DiagD=T ESCF= 6.372211 Diff= 0.204D+01 RMSDP= 0.250D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 1.149418 Diff=-0.522D+01 RMSDP= 0.623D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.788981 Diff=-0.360D+00 RMSDP= 0.271D-02. It= 4 PL= 0.181D-02 DiagD=F ESCF= 0.740277 Diff=-0.487D-01 RMSDP= 0.215D-03. It= 5 PL= 0.773D-03 DiagD=F ESCF= 0.753891 Diff= 0.136D-01 RMSDP= 0.891D-04. It= 6 PL= 0.342D-03 DiagD=F ESCF= 0.753841 Diff=-0.496D-04 RMSDP= 0.729D-04. It= 7 PL= 0.358D-04 DiagD=F ESCF= 0.753819 Diff=-0.228D-04 RMSDP= 0.430D-05. It= 8 PL= 0.151D-04 DiagD=F ESCF= 0.753828 Diff= 0.986D-05 RMSDP= 0.192D-05. It= 9 PL= 0.666D-05 DiagD=F ESCF= 0.753828 Diff=-0.232D-07 RMSDP= 0.173D-05. It= 10 PL= 0.451D-06 DiagD=F ESCF= 0.753828 Diff=-0.125D-07 RMSDP= 0.942D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 10 J= 8 Difference= 9.5896710381D-05 Max difference between analytic and numerical forces: I= 5 Difference= 7.8595254091D-05 Energy= 0.027703223783 NIter= 11. Dipole moment= 0.169740 -0.000021 -0.000065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42080 -1.15732 -1.15726 -0.87774 -0.83009 Alpha occ. eigenvalues -- -0.63837 -0.61856 -0.56625 -0.54908 -0.51335 Alpha occ. eigenvalues -- -0.49096 -0.46146 -0.43086 -0.41918 -0.41666 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14004 0.14310 0.14805 Alpha virt. eigenvalues -- 0.15745 0.16058 0.16480 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18117 0.19183 0.19183 0.21389 0.21444 Alpha virt. eigenvalues -- 0.22598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154900 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140040 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154905 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129145 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129137 7 H 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 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877244 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872729 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872729 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877241 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.912189 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912187 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 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.913760 0.000000 14 H 0.000000 0.913755 Mulliken atomic charges: 1 1 C -0.154900 2 C -0.140040 3 C -0.140039 4 C -0.154905 5 C -0.129145 6 C -0.129137 7 H 0.122756 8 H 0.127271 9 H 0.127271 10 H 0.122759 11 H 0.087811 12 H 0.087813 13 H 0.086240 14 H 0.086245 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.032144 2 C -0.012769 3 C -0.012768 4 C -0.032145 5 C 0.044910 6 C 0.044916 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.110657 2 C -0.120924 3 C -0.120921 4 C -0.110665 5 C -0.043847 6 C -0.043846 7 H 0.102470 8 H 0.109522 9 H 0.109521 10 H 0.102467 11 H 0.029936 12 H 0.029951 13 H 0.033538 14 H 0.033540 Sum of APT charges= 0.00008 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008187 2 C -0.011402 3 C -0.011400 4 C -0.008198 5 C 0.019629 6 C 0.019642 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00008 Full mass-weighted force constant matrix: Low frequencies --- -6.4617 -0.1446 -0.0384 0.0748 3.5748 4.4206 Low frequencies --- 99.0736 276.8860 457.6931 Diagonal vibrational polarizability: 0.4764198 0.4366611 4.4708961 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 -- 99.0727 276.8859 457.6931 Red. masses -- 1.6769 2.0819 1.9365 Frc consts -- 0.0097 0.0940 0.2390 IR Inten -- 0.0713 0.0873 0.0074 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.06 0.00 0.00 0.18 -0.01 0.01 -0.12 2 6 0.01 0.00 0.08 -0.01 0.01 -0.12 0.01 -0.01 0.17 3 6 0.01 0.00 -0.08 0.01 0.01 -0.12 0.01 0.01 -0.17 4 6 0.01 0.00 -0.06 0.00 0.00 0.18 -0.01 -0.01 0.12 5 6 -0.02 0.03 0.14 0.03 0.00 -0.05 0.00 0.00 0.00 6 6 -0.02 -0.03 -0.14 -0.03 0.00 -0.05 0.00 0.00 0.00 7 1 0.03 -0.01 0.17 0.03 -0.03 0.49 -0.02 0.01 -0.19 8 1 0.02 -0.02 0.21 -0.02 0.00 -0.18 0.03 -0.06 0.57 9 1 0.02 0.02 -0.21 0.02 0.00 -0.18 0.03 0.06 -0.57 10 1 0.03 0.01 -0.17 -0.03 -0.03 0.49 -0.02 -0.01 0.19 11 1 -0.28 0.23 0.26 0.28 -0.03 -0.14 0.21 -0.03 -0.07 12 1 -0.28 -0.23 -0.26 -0.28 -0.03 -0.14 0.21 0.03 0.07 13 1 0.15 0.07 -0.41 0.14 0.00 -0.25 -0.14 0.01 0.16 14 1 0.15 -0.07 0.41 -0.14 0.00 -0.25 -0.14 -0.01 -0.16 4 5 6 A A A Frequencies -- 544.8849 601.0144 721.6147 Red. masses -- 3.6923 5.9217 1.2078 Frc consts -- 0.6459 1.2603 0.3705 IR Inten -- 4.0216 0.1188 56.8145 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 0.03 -0.01 0.37 0.01 0.03 0.01 0.02 2 6 0.15 -0.14 -0.02 0.22 0.02 0.00 0.05 -0.04 0.02 3 6 -0.15 -0.14 -0.02 0.22 -0.02 0.00 -0.05 -0.04 0.02 4 6 -0.11 -0.05 0.03 -0.01 -0.37 -0.01 -0.03 0.01 0.02 5 6 -0.18 0.17 -0.05 -0.19 -0.04 -0.03 -0.02 0.03 0.04 6 6 0.18 0.17 -0.05 -0.19 0.04 0.03 0.02 0.03 0.04 7 1 -0.08 -0.06 0.26 -0.06 0.36 -0.12 -0.07 0.04 -0.40 8 1 0.20 -0.05 0.11 0.08 -0.22 -0.05 0.04 0.02 -0.34 9 1 -0.20 -0.05 0.11 0.08 0.22 0.05 -0.04 0.02 -0.34 10 1 0.08 -0.06 0.26 -0.06 -0.36 0.12 0.07 0.04 -0.40 11 1 -0.35 0.30 0.04 -0.20 0.01 -0.02 0.25 -0.13 -0.09 12 1 0.35 0.30 0.04 -0.20 -0.01 0.02 -0.25 -0.13 -0.09 13 1 0.12 0.04 0.11 -0.06 -0.15 0.02 0.21 0.10 -0.24 14 1 -0.12 0.04 0.11 -0.06 0.15 -0.02 -0.21 0.10 -0.24 7 8 9 A A A Frequencies -- 828.3834 836.3633 967.7880 Red. masses -- 1.3559 1.2378 1.3777 Frc consts -- 0.5482 0.5101 0.7603 IR Inten -- 31.4245 0.2168 0.2220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 0.02 -0.05 -0.01 0.01 -0.10 2 6 -0.04 0.03 0.05 0.01 0.01 -0.07 0.00 -0.01 0.08 3 6 0.04 0.03 0.05 0.01 -0.01 0.07 0.00 -0.01 0.08 4 6 0.00 -0.04 0.06 0.00 -0.02 0.05 0.01 0.01 -0.10 5 6 -0.01 0.00 -0.08 -0.01 0.00 0.05 -0.01 0.01 0.02 6 6 0.01 0.00 -0.08 -0.01 0.00 -0.05 0.01 0.01 0.02 7 1 0.03 -0.02 -0.16 0.05 -0.03 0.62 0.02 -0.04 0.50 8 1 -0.08 0.07 -0.49 0.02 -0.02 0.16 -0.02 0.04 -0.42 9 1 0.08 0.07 -0.49 0.02 0.02 -0.16 0.02 0.04 -0.42 10 1 -0.03 -0.02 -0.16 0.05 0.03 -0.62 -0.02 -0.04 0.50 11 1 -0.18 0.31 0.05 0.20 0.00 -0.03 -0.02 -0.19 -0.02 12 1 0.18 0.31 0.05 0.20 0.00 0.03 0.02 -0.19 -0.02 13 1 -0.11 -0.16 0.19 -0.14 0.00 0.11 0.00 0.11 -0.06 14 1 0.11 -0.16 0.19 -0.14 0.00 -0.11 0.00 0.11 -0.06 10 11 12 A A A Frequencies -- 973.3320 982.7670 1042.4497 Red. masses -- 4.2496 1.5339 2.1870 Frc consts -- 2.3720 0.8729 1.4003 IR Inten -- 0.9580 0.1618 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.23 0.02 0.00 0.00 0.03 0.07 -0.07 0.07 2 6 0.21 -0.12 0.00 -0.01 0.01 -0.14 0.03 0.02 -0.04 3 6 -0.21 -0.12 0.00 -0.01 -0.01 0.14 0.03 -0.02 0.04 4 6 0.00 0.23 0.02 0.00 0.00 -0.03 0.07 0.07 -0.07 5 6 0.16 -0.10 -0.04 0.02 -0.02 -0.05 -0.13 0.13 0.06 6 6 -0.16 -0.10 -0.04 0.02 0.02 0.05 -0.13 -0.13 -0.06 7 1 -0.08 0.21 0.05 -0.04 0.02 -0.15 0.38 -0.05 -0.26 8 1 0.17 -0.12 -0.17 0.04 -0.04 0.63 0.10 0.11 0.10 9 1 -0.17 -0.12 -0.17 0.04 0.04 -0.63 0.10 -0.11 -0.10 10 1 0.08 0.21 0.05 -0.04 -0.02 0.15 0.38 0.05 0.26 11 1 -0.01 0.07 0.06 -0.17 -0.01 0.02 0.15 0.03 -0.05 12 1 0.01 0.07 0.06 -0.17 0.01 -0.02 0.15 -0.03 0.05 13 1 -0.28 -0.27 0.25 0.14 0.00 -0.09 -0.26 -0.24 0.22 14 1 0.28 -0.27 0.25 0.14 0.00 0.09 -0.26 0.24 -0.22 13 14 15 A A A Frequencies -- 1076.3809 1098.8917 1156.4930 Red. masses -- 1.9316 1.5009 2.2755 Frc consts -- 1.3185 1.0678 1.7931 IR Inten -- 1.0193 1.8374 0.0456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.11 -0.04 0.09 0.00 -0.02 0.12 0.02 2 6 0.00 -0.02 -0.04 -0.05 -0.01 0.01 -0.12 0.14 0.02 3 6 0.00 0.02 0.04 0.05 -0.01 0.01 -0.12 -0.14 -0.02 4 6 -0.03 -0.03 -0.11 0.04 0.09 0.00 -0.02 -0.12 -0.02 5 6 0.05 -0.07 0.14 -0.10 -0.02 -0.01 0.07 -0.01 0.02 6 6 0.05 0.07 -0.14 0.10 -0.02 -0.01 0.07 0.01 -0.02 7 1 -0.30 0.06 -0.25 -0.11 0.08 0.02 0.56 0.12 -0.06 8 1 -0.06 -0.14 0.03 -0.24 -0.38 -0.01 -0.07 0.24 0.01 9 1 -0.06 0.14 -0.03 0.24 -0.38 -0.01 -0.07 -0.24 -0.01 10 1 -0.30 -0.06 0.25 0.11 0.08 0.02 0.56 -0.12 0.06 11 1 0.39 -0.05 -0.01 -0.15 -0.11 0.00 0.19 0.05 -0.02 12 1 0.39 0.05 0.01 0.15 -0.11 0.00 0.19 -0.05 0.02 13 1 -0.25 0.22 0.10 0.32 -0.35 -0.04 0.11 0.02 -0.05 14 1 -0.25 -0.22 -0.10 -0.32 -0.35 -0.04 0.11 -0.02 0.05 16 17 18 A A A Frequencies -- 1172.0570 1180.9427 1202.7842 Red. masses -- 1.1390 1.1527 1.0640 Frc consts -- 0.9218 0.9472 0.9069 IR Inten -- 3.2855 0.6142 0.0067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.06 0.00 -0.01 0.01 0.02 0.00 0.00 2 6 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.01 0.02 0.00 0.00 0.00 -0.02 0.00 4 6 0.00 -0.01 -0.06 0.00 0.01 -0.01 0.02 0.00 0.00 5 6 0.01 0.00 0.04 -0.01 0.02 -0.08 -0.02 -0.04 0.00 6 6 -0.01 0.00 0.04 -0.01 -0.02 0.08 -0.02 0.04 0.00 7 1 0.06 -0.02 0.10 0.12 -0.01 0.00 -0.21 0.01 0.01 8 1 0.04 0.06 0.03 -0.03 -0.09 -0.01 0.30 0.59 0.02 9 1 -0.04 0.06 0.03 -0.03 0.09 0.01 0.30 -0.59 -0.02 10 1 -0.06 -0.02 0.10 0.12 0.01 0.00 -0.21 -0.01 -0.01 11 1 0.34 0.47 0.01 0.04 0.44 -0.01 -0.01 0.04 0.01 12 1 -0.34 0.47 0.01 0.04 -0.44 0.01 -0.02 -0.04 -0.01 13 1 0.22 -0.30 -0.01 -0.23 0.47 -0.05 -0.08 0.11 0.00 14 1 -0.22 -0.30 -0.01 -0.23 -0.47 0.05 -0.08 -0.11 0.00 19 20 21 A A A Frequencies -- 1223.0023 1246.3842 1345.2585 Red. masses -- 1.0260 1.0783 1.2898 Frc consts -- 0.9042 0.9870 1.3752 IR Inten -- 0.1491 0.4624 0.1221 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.02 0.01 0.07 -0.02 -0.01 2 6 0.01 -0.01 0.00 -0.02 0.00 0.00 0.03 0.06 0.01 3 6 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.03 0.06 0.01 4 6 -0.02 0.01 0.00 0.00 -0.02 -0.01 -0.07 -0.02 -0.01 5 6 0.00 0.01 0.01 0.00 0.04 -0.02 -0.02 -0.04 0.00 6 6 0.00 0.01 0.01 0.00 -0.04 0.02 0.02 -0.04 0.00 7 1 0.57 0.00 -0.04 -0.26 0.02 0.01 -0.39 -0.01 0.03 8 1 -0.15 -0.33 -0.02 -0.01 0.01 0.00 -0.20 -0.38 -0.02 9 1 0.15 -0.33 -0.02 -0.01 -0.01 0.00 0.20 -0.38 -0.02 10 1 -0.57 0.00 -0.04 -0.26 -0.02 -0.01 0.39 -0.01 0.03 11 1 0.04 0.08 0.00 0.30 0.43 -0.05 0.19 0.18 -0.03 12 1 -0.04 0.08 0.00 0.30 -0.43 0.05 -0.19 0.18 -0.03 13 1 -0.06 0.15 -0.02 0.23 -0.31 -0.03 -0.18 0.21 0.05 14 1 0.06 0.15 -0.02 0.23 0.31 0.03 0.18 0.21 0.05 22 23 24 A A A Frequencies -- 1383.1518 1389.5608 1428.0914 Red. masses -- 1.1228 1.1473 2.8382 Frc consts -- 1.2656 1.3052 3.4104 IR Inten -- 0.2489 2.7051 0.0548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.07 0.00 2 6 -0.01 0.00 0.00 0.01 -0.03 0.00 -0.02 0.07 0.01 3 6 0.01 0.00 0.00 0.01 0.03 0.00 -0.02 -0.07 -0.01 4 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.07 0.00 5 6 -0.05 0.05 -0.02 -0.07 0.00 -0.02 0.07 0.26 -0.01 6 6 0.05 0.05 -0.02 -0.07 0.00 0.02 0.07 -0.26 0.01 7 1 0.06 -0.01 -0.01 0.08 -0.02 -0.01 -0.44 0.07 0.04 8 1 0.00 0.01 0.00 0.04 0.01 0.00 -0.05 0.02 0.01 9 1 0.00 0.01 0.00 0.04 -0.01 0.00 -0.05 -0.02 -0.01 10 1 -0.05 -0.01 -0.01 0.08 0.02 0.01 -0.44 -0.07 -0.04 11 1 0.37 -0.27 -0.18 0.37 -0.25 -0.18 -0.08 -0.34 -0.05 12 1 -0.37 -0.27 -0.18 0.37 0.25 0.18 -0.08 0.34 0.05 13 1 -0.20 -0.21 0.41 0.23 0.18 -0.42 -0.13 0.25 -0.10 14 1 0.20 -0.21 0.41 0.23 -0.18 0.42 -0.13 -0.25 0.10 25 26 27 A A A Frequencies -- 1456.5924 1495.0655 1844.9500 Red. masses -- 2.4883 4.2742 9.7800 Frc consts -- 3.1105 5.6290 19.6136 IR Inten -- 2.4469 0.9895 2.5569 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.09 -0.01 0.21 -0.07 -0.02 0.40 0.17 -0.02 2 6 0.04 0.06 0.00 -0.03 0.27 0.02 -0.31 -0.34 -0.01 3 6 -0.04 0.06 0.00 -0.03 -0.27 -0.02 -0.31 0.34 0.01 4 6 -0.09 -0.09 -0.01 0.21 0.07 0.02 0.39 -0.17 0.02 5 6 0.18 0.12 0.01 -0.12 -0.10 -0.01 -0.05 -0.01 -0.01 6 6 -0.18 0.12 0.01 -0.12 0.10 0.01 -0.05 0.01 0.01 7 1 -0.07 -0.07 -0.01 -0.41 -0.03 0.03 -0.01 0.18 0.02 8 1 -0.12 -0.27 -0.02 -0.30 -0.29 -0.02 -0.18 -0.01 0.01 9 1 0.12 -0.27 -0.02 -0.30 0.29 0.02 -0.18 0.01 -0.01 10 1 0.07 -0.07 -0.01 -0.41 0.03 -0.03 -0.01 -0.18 -0.02 11 1 -0.20 -0.27 0.04 0.02 -0.03 -0.03 -0.07 -0.06 0.03 12 1 0.20 -0.27 0.04 0.02 0.03 0.03 -0.07 0.06 -0.03 13 1 0.21 -0.41 0.00 -0.02 0.06 -0.07 -0.10 0.11 0.04 14 1 -0.21 -0.41 0.00 -0.02 -0.07 0.07 -0.10 -0.11 -0.04 28 29 30 A A A Frequencies -- 1856.1743 2984.7471 3006.7191 Red. masses -- 9.0694 1.0849 1.0933 Frc consts -- 18.4106 5.6945 5.8233 IR Inten -- 2.8608 0.0001 2.4684 Atom AN X Y Z X Y Z X Y Z 1 6 0.41 0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.35 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.41 0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.07 0.01 0.01 0.01 -0.01 -0.06 -0.01 0.01 0.06 6 6 -0.07 0.01 0.01 0.01 0.01 0.06 0.01 0.01 0.06 7 1 -0.08 0.19 0.03 0.00 0.01 0.00 0.00 0.01 0.00 8 1 -0.09 0.26 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.09 0.26 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.08 0.19 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 11 1 0.05 0.03 -0.02 0.19 -0.10 0.53 -0.18 0.10 -0.51 12 1 -0.05 0.03 -0.02 0.19 0.10 -0.53 0.18 0.10 -0.51 13 1 -0.08 0.05 0.05 -0.29 -0.18 -0.23 -0.30 -0.20 -0.24 14 1 0.08 0.05 0.05 -0.29 0.18 0.23 0.30 -0.20 -0.24 31 32 33 A A A Frequencies -- 3074.6232 3075.7527 3178.5797 Red. masses -- 1.0481 1.0511 1.0759 Frc consts -- 5.8377 5.8589 6.4043 IR Inten -- 2.9431 0.8794 29.6582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 5 6 -0.04 0.02 0.00 -0.04 0.03 -0.01 0.00 0.00 0.00 6 6 -0.04 -0.02 0.00 0.03 0.03 -0.01 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.59 0.04 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.35 -0.18 -0.04 9 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.34 -0.17 -0.04 10 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.58 0.04 11 1 0.10 -0.05 0.38 0.12 -0.06 0.43 0.00 0.00 0.00 12 1 0.11 0.06 -0.41 -0.11 -0.06 0.40 0.00 0.00 0.00 13 1 0.39 0.25 0.36 -0.35 -0.23 -0.33 0.01 0.00 0.00 14 1 0.36 -0.24 -0.34 0.38 -0.24 -0.36 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 3179.8875 3189.4883 3198.0970 Red. masses -- 1.0748 1.0811 1.0883 Frc consts -- 6.4033 6.4800 6.5581 IR Inten -- 22.8168 20.6916 27.1445 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 2 6 -0.02 0.01 0.00 -0.04 0.02 0.00 -0.05 0.02 0.00 3 6 -0.02 -0.01 0.00 0.04 0.02 0.00 -0.05 -0.02 0.00 4 6 0.00 0.05 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.62 0.05 -0.01 -0.38 -0.03 -0.01 -0.32 -0.02 8 1 0.28 -0.14 -0.03 0.52 -0.27 -0.06 0.56 -0.29 -0.06 9 1 0.29 0.15 0.03 -0.52 -0.26 -0.06 0.56 0.29 0.06 10 1 0.01 -0.63 -0.05 0.01 -0.39 -0.03 -0.01 0.32 0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 14 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 350.50162 358.34236 679.57836 X 1.00000 -0.00020 0.00000 Y 0.00020 1.00000 0.00088 Z 0.00000 -0.00088 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24711 0.24171 0.12745 Rotational constants (GHZ): 5.14902 5.03636 2.65568 Zero-point vibrational energy 327632.8 (Joules/Mol) 78.30611 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 142.54 398.38 658.52 783.97 864.72 (Kelvin) 1038.24 1191.86 1203.34 1392.43 1400.41 1413.98 1499.85 1548.67 1581.06 1663.93 1686.33 1699.11 1730.54 1759.63 1793.27 1935.52 1990.04 1999.27 2054.70 2095.71 2151.06 2654.47 2670.62 4294.38 4325.99 4423.69 4425.32 4573.26 4575.14 4588.96 4601.34 Zero-point correction= 0.124789 (Hartree/Particle) Thermal correction to Energy= 0.130014 Thermal correction to Enthalpy= 0.130958 Thermal correction to Gibbs Free Energy= 0.096115 Sum of electronic and zero-point Energies= 0.152492 Sum of electronic and thermal Energies= 0.157717 Sum of electronic and thermal Enthalpies= 0.158661 Sum of electronic and thermal Free Energies= 0.123818 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.585 19.169 73.333 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.948 Vibrational 79.807 13.207 8.330 Vibration 1 0.604 1.950 3.472 Vibration 2 0.678 1.716 1.553 Vibration 3 0.816 1.344 0.773 Vibration 4 0.900 1.151 0.555 Vibration 5 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.617182D-44 -44.209586 -101.796335 Total V=0 0.154571D+14 13.189128 30.369090 Vib (Bot) 0.209582D-56 -56.678646 -130.507406 Vib (Bot) 1 0.207186D+01 0.316359 0.728445 Vib (Bot) 2 0.695508D+00 -0.157698 -0.363113 Vib (Bot) 3 0.372328D+00 -0.429074 -0.987979 Vib (Bot) 4 0.289423D+00 -0.538467 -1.239867 Vib (Bot) 5 0.248187D+00 -0.605221 -1.393573 Vib (V=0) 0.524890D+01 0.720068 1.658019 Vib (V=0) 1 0.263133D+01 0.420176 0.967491 Vib (V=0) 2 0.135658D+01 0.132446 0.304967 Vib (V=0) 3 0.112340D+01 0.050535 0.116360 Vib (V=0) 4 0.107772D+01 0.032508 0.074852 Vib (V=0) 5 0.105821D+01 0.024571 0.056577 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.104583D+06 5.019460 11.557734 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032632 -0.000010455 -0.000018826 2 6 -0.000027729 0.000005551 -0.000019650 3 6 -0.000013618 0.000016364 0.000007313 4 6 -0.000018190 -0.000012690 0.000011232 5 6 0.000047466 0.000036673 0.000005012 6 6 -0.000041355 -0.000029635 0.000023137 7 1 0.000000981 0.000004842 0.000009538 8 1 -0.000001571 0.000002761 0.000007693 9 1 -0.000002753 0.000000736 -0.000000677 10 1 0.000005990 -0.000006121 -0.000006572 11 1 -0.000002281 -0.000005773 -0.000003170 12 1 0.000007245 -0.000002151 -0.000008535 13 1 0.000014188 0.000001032 -0.000006161 14 1 -0.000001003 -0.000001133 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047466 RMS 0.000016415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035590 RMS 0.000009412 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00153 0.01091 0.01492 0.03339 0.03793 Eigenvalues --- 0.04570 0.06108 0.06431 0.08725 0.10935 Eigenvalues --- 0.11248 0.11299 0.11350 0.11586 0.11648 Eigenvalues --- 0.13601 0.13725 0.14221 0.14978 0.17202 Eigenvalues --- 0.17852 0.19556 0.32068 0.32193 0.32285 Eigenvalues --- 0.33402 0.35459 0.35858 0.36432 0.36815 Eigenvalues --- 0.41518 0.44668 0.47081 0.50691 0.73167 Eigenvalues --- 0.798551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 68.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018913 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53750 -0.00003 0.00000 -0.00004 -0.00004 2.53746 R2 2.80306 0.00000 0.00000 0.00001 0.00001 2.80307 R3 2.07922 0.00000 0.00000 -0.00001 -0.00001 2.07920 R4 2.73910 0.00000 0.00000 0.00000 0.00000 2.73910 R5 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 R6 2.53749 -0.00002 0.00000 -0.00002 -0.00002 2.53746 R7 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 R8 2.80314 -0.00003 0.00000 -0.00007 -0.00007 2.80307 R9 2.07920 0.00000 0.00000 0.00000 0.00000 2.07920 R10 2.87325 0.00004 0.00000 0.00012 0.00012 2.87338 R11 2.12798 0.00000 0.00000 -0.00002 -0.00002 2.12796 R12 2.12297 0.00000 0.00000 -0.00001 -0.00001 2.12296 R13 2.12794 0.00001 0.00000 0.00002 0.00002 2.12796 R14 2.12303 -0.00002 0.00000 -0.00007 -0.00007 2.12296 A1 2.13838 0.00000 0.00000 -0.00003 -0.00003 2.13835 A2 2.12337 0.00000 0.00000 0.00003 0.00003 2.12339 A3 2.02091 0.00000 0.00000 0.00001 0.00001 2.02092 A4 2.10343 0.00001 0.00000 0.00001 0.00001 2.10344 A5 2.12923 0.00000 0.00000 0.00001 0.00001 2.12924 A6 2.05053 0.00000 0.00000 -0.00002 -0.00002 2.05051 A7 2.10342 0.00001 0.00000 0.00001 0.00001 2.10344 A8 2.05051 0.00000 0.00000 -0.00001 -0.00001 2.05051 A9 2.12925 0.00000 0.00000 -0.00001 -0.00001 2.12924 A10 2.13835 0.00000 0.00000 -0.00001 -0.00001 2.13835 A11 2.12347 -0.00001 0.00000 -0.00008 -0.00008 2.12339 A12 2.02084 0.00001 0.00000 0.00009 0.00009 2.02092 A13 2.00054 0.00000 0.00000 -0.00004 -0.00004 2.00050 A14 1.87912 0.00000 0.00000 0.00006 0.00006 1.87917 A15 1.90857 0.00000 0.00000 0.00006 0.00006 1.90863 A16 1.90863 -0.00001 0.00000 -0.00007 -0.00007 1.90856 A17 1.90007 0.00000 0.00000 -0.00003 -0.00003 1.90004 A18 1.86198 0.00000 0.00000 0.00004 0.00004 1.86201 A19 2.00053 0.00000 0.00000 -0.00003 -0.00003 2.00050 A20 1.87924 -0.00001 0.00000 -0.00006 -0.00006 1.87917 A21 1.90857 0.00000 0.00000 0.00006 0.00006 1.90863 A22 1.90862 0.00000 0.00000 -0.00006 -0.00006 1.90856 A23 1.90004 0.00000 0.00000 0.00000 0.00000 1.90004 A24 1.86190 0.00001 0.00000 0.00011 0.00011 1.86201 D1 0.02892 0.00000 0.00000 0.00001 0.00001 0.02893 D2 -3.11338 -0.00001 0.00000 -0.00021 -0.00021 -3.11359 D3 3.13405 0.00001 0.00000 0.00026 0.00026 3.13431 D4 -0.31455 0.00001 0.00000 -0.00015 -0.00015 -0.31470 D5 1.81327 0.00000 0.00000 -0.00030 -0.00030 1.81297 D6 2.86151 -0.00001 0.00000 -0.00038 -0.00038 2.86113 D7 0.12929 0.00000 0.00000 0.00007 0.00007 0.12936 D8 -3.01146 0.00000 0.00000 0.00011 0.00011 -3.01135 D9 -3.01163 0.00001 0.00000 0.00028 0.00028 -3.01135 D10 0.02891 0.00000 0.00000 0.00002 0.00002 0.02893 D11 3.13416 0.00001 0.00000 0.00015 0.00015 3.13431 D12 -3.11357 0.00000 0.00000 -0.00002 -0.00002 -3.11359 D13 -0.31454 0.00000 0.00000 -0.00016 -0.00016 -0.31470 D14 1.81320 0.00000 0.00000 -0.00024 -0.00024 1.81297 D15 2.86141 0.00000 0.00000 -0.00028 -0.00028 2.86113 D16 0.43475 -0.00001 0.00000 0.00022 0.00022 0.43497 D17 -1.67698 0.00001 0.00000 0.00037 0.00037 -1.67661 D18 -1.67683 0.00000 0.00000 0.00023 0.00023 -1.67661 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000568 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-1.271019D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4833 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1003 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4495 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3428 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0997 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4834 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1003 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5205 -DE/DX = 0.0 ! ! R11 R(5,11) 1.1261 -DE/DX = 0.0 ! ! R12 R(5,14) 1.1234 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1261 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1235 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.5199 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6599 -DE/DX = 0.0 ! ! A3 A(6,1,7) 115.7899 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5175 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.996 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4865 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5173 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.4858 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.9968 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.5187 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6658 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.7854 -DE/DX = 0.0 ! ! A13 A(4,5,6) 114.6222 -DE/DX = 0.0 ! ! A14 A(4,5,11) 107.6654 -DE/DX = 0.0 ! ! A15 A(4,5,14) 109.353 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.3564 -DE/DX = 0.0 ! ! A17 A(6,5,14) 108.8662 -DE/DX = 0.0 ! ! A18 A(11,5,14) 106.6834 -DE/DX = 0.0 ! ! A19 A(1,6,5) 114.622 -DE/DX = 0.0 ! ! A20 A(1,6,12) 107.6724 -DE/DX = 0.0 ! ! A21 A(1,6,13) 109.3529 -DE/DX = 0.0 ! ! A22 A(5,6,12) 109.3557 -DE/DX = 0.0 ! ! A23 A(5,6,13) 108.8641 -DE/DX = 0.0 ! ! A24 A(12,6,13) 106.6793 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.657 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -178.3835 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.568 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) -18.0222 -DE/DX = 0.0 ! ! D5 D(2,1,6,12) 103.8925 -DE/DX = 0.0 ! ! D6 D(7,1,6,5) 163.9525 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 7.4076 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) -172.5437 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) -172.5537 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 1.6565 -DE/DX = 0.0 ! ! D11 D(2,3,4,10) 179.5739 -DE/DX = 0.0 ! ! D12 D(9,3,4,5) -178.3944 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) -18.0217 -DE/DX = 0.0 ! ! D14 D(3,4,5,11) 103.889 -DE/DX = 0.0 ! ! D15 D(10,4,5,6) 163.9468 -DE/DX = 0.0 ! ! D16 D(4,5,6,1) 24.9095 -DE/DX = 0.0 ! ! D17 D(4,5,6,12) -96.0837 -DE/DX = 0.0 ! ! D18 D(11,5,6,1) -96.0754 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C6H8|PCUSER|23-Mar-2011|0||#N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq||cyclohexadiene optfreq am 1||0,1|C,-1.5760927978,0.525529906,-0.0679325432|C,-0.2398479173,0.542 8452263,0.0633431999|C,0.4895371437,1.7939608195,0.0027767792|C,-0.166 8739113,2.9647012231,-0.0365695929|C,-1.646798024,3.0512732399,0.01523 6512|C,-2.3691340266,1.7545881804,-0.3143659258|H,-2.1477868978,-0.413 8715336,-0.0319871968|H,0.3422438111,-0.3769653321,0.2199477404|H,1.58 79189465,1.7410217868,-0.0101049146|H,0.3676904921,3.9255812185,-0.075 7830863|H,-1.9334928813,3.3851498063,1.0517619479|H,-2.6654040998,1.75 81566441,-1.4007460662|H,-3.321690435,1.7083446273,0.2794824047|H,-1.9 977999325,3.8520711275,-0.6901738583||Version=IA32W-G03RevE.01|State=1 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 20:19:50 2011.