Entering Link 1 = C:\G03W\l1.exe PID= 2736. 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 09-Dec-2010 ****************************************** %chk=H:\Year 3\Computational Lab\Module 3\Diels Alder\TS opt2 (mod-red).chk ----------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq ram1 geom=connectivity ----------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/5=1,11=1,14=-1,18=20/3(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=1,12=1,16=1,25=1,30=1/1; 4/5=5,7=1,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.37533 -1.41114 0.50872 H 0.11089 -1.05662 1.5169 H 0.27074 -2.49493 0.36033 C 1.26343 -0.69141 -0.28573 H 1.86591 -1.22269 -1.03974 C 1.26041 0.69614 -0.28595 H 1.86117 1.22982 -1.03964 C 0.36973 1.41243 0.50882 H 0.10672 1.05685 1.51699 H 0.26108 2.49582 0.36025 C -1.45216 0.6944 -0.24955 C -1.44912 -0.69973 -0.24976 H -2.02222 1.2337 0.52178 H -1.32429 1.23494 -1.19881 H -1.3188 -1.23965 -1.19905 H -2.0169 -1.24137 0.52169 The following ModRedundant input section has been read: B 8 11 D B 1 12 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1009 estimate D2E/DX2 ! ! R2 R(1,3) 1.0989 estimate D2E/DX2 ! ! R3 R(1,4) 1.3921 estimate D2E/DX2 ! ! R4 R(1,12) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,15) 2.4116 estimate D2E/DX2 ! ! R6 R(1,16) 2.3983 estimate D2E/DX2 ! ! R7 R(2,12) 2.3837 estimate D2E/DX2 ! ! R8 R(3,12) 2.5599 estimate D2E/DX2 ! ! R9 R(4,5) 1.1017 estimate D2E/DX2 ! ! R10 R(4,6) 1.3876 estimate D2E/DX2 ! ! R11 R(4,12) 2.7128 estimate D2E/DX2 ! ! R12 R(6,7) 1.1017 estimate D2E/DX2 ! ! R13 R(6,8) 1.3921 estimate D2E/DX2 ! ! R14 R(6,11) 2.7128 estimate D2E/DX2 ! ! R15 R(8,9) 1.1009 estimate D2E/DX2 ! ! R16 R(8,10) 1.0989 estimate D2E/DX2 ! ! R17 R(8,11) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R18 R(8,13) 2.3987 estimate D2E/DX2 ! ! R19 R(8,14) 2.4119 estimate D2E/DX2 ! ! R20 R(9,11) 2.3837 estimate D2E/DX2 ! ! R21 R(10,11) 2.5597 estimate D2E/DX2 ! ! R22 R(11,12) 1.3941 estimate D2E/DX2 ! ! R23 R(11,13) 1.1003 estimate D2E/DX2 ! ! R24 R(11,14) 1.0998 estimate D2E/DX2 ! ! R25 R(12,15) 1.0998 estimate D2E/DX2 ! ! R26 R(12,16) 1.1004 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.7334 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.6209 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.5759 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.3494 estimate D2E/DX2 ! ! A5 A(1,4,6) 121.0456 estimate D2E/DX2 ! ! A6 A(5,4,6) 118.902 estimate D2E/DX2 ! ! A7 A(4,6,7) 118.9025 estimate D2E/DX2 ! ! A8 A(4,6,8) 121.0531 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.3534 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.6282 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.5599 estimate D2E/DX2 ! ! A12 A(9,8,10) 114.7472 estimate D2E/DX2 ! ! A13 A(12,11,13) 119.4296 estimate D2E/DX2 ! ! A14 A(12,11,14) 119.4125 estimate D2E/DX2 ! ! A15 A(13,11,14) 115.1108 estimate D2E/DX2 ! ! A16 A(11,12,15) 119.4253 estimate D2E/DX2 ! ! A17 A(11,12,16) 119.4057 estimate D2E/DX2 ! ! A18 A(15,12,16) 115.1253 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 152.2334 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -37.4793 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -1.268 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 169.0193 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -170.3756 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0369 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -0.0457 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 170.3667 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 37.4272 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -169.0554 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -152.2029 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 1.3146 estimate D2E/DX2 ! ! D13 D(13,11,12,15) 151.3342 estimate D2E/DX2 ! ! D14 D(13,11,12,16) -0.006 estimate D2E/DX2 ! ! D15 D(14,11,12,15) 0.0058 estimate D2E/DX2 ! ! D16 D(14,11,12,16) -151.3345 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 70 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375330 -1.411144 0.508716 2 1 0 0.110893 -1.056615 1.516898 3 1 0 0.270740 -2.494925 0.360331 4 6 0 1.263427 -0.691407 -0.285734 5 1 0 1.865912 -1.222687 -1.039742 6 6 0 1.260406 0.696141 -0.285948 7 1 0 1.861173 1.229816 -1.039637 8 6 0 0.369732 1.412434 0.508821 9 1 0 0.106716 1.056848 1.516990 10 1 0 0.261079 2.495815 0.360249 11 6 0 -1.452161 0.694396 -0.249550 12 6 0 -1.449118 -0.699731 -0.249756 13 1 0 -2.022221 1.233698 0.521777 14 1 0 -1.324286 1.234937 -1.198809 15 1 0 -1.318805 -1.239647 -1.199050 16 1 0 -2.016900 -1.241371 0.521691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100930 0.000000 3 H 1.098881 1.852548 0.000000 4 C 1.392080 2.170528 2.157662 0.000000 5 H 2.157562 3.105492 2.474544 1.101715 0.000000 6 C 2.419814 2.764740 3.402942 1.387551 2.148661 7 H 3.402910 3.850600 4.285217 2.148667 2.452507 8 C 2.823583 2.679444 3.911433 2.419950 3.403008 9 H 2.679506 2.113468 3.738965 2.764813 3.850705 10 H 3.911448 3.739005 4.990750 3.402996 4.285175 11 C 2.889289 2.937604 3.675882 3.048963 3.912700 12 C 2.100000 2.383709 2.559852 2.712796 3.447751 13 H 3.569819 3.284201 4.380224 3.892761 4.856928 14 H 3.578559 3.832234 4.345906 3.352725 4.030209 15 H 2.411633 3.074721 2.556178 2.793319 3.188744 16 H 2.398282 2.356284 2.613567 3.422709 4.185051 6 7 8 9 10 6 C 0.000000 7 H 1.101716 0.000000 8 C 1.392133 2.157654 0.000000 9 H 2.170644 3.105540 1.100919 0.000000 10 H 2.157558 2.474417 1.098906 1.852702 0.000000 11 C 2.712812 3.448057 2.100000 2.383722 2.559718 12 C 3.048162 3.912172 2.888753 2.937274 3.675377 13 H 3.423015 4.185545 2.398657 2.356713 2.613904 14 H 2.793609 3.189438 2.411888 3.074906 2.556141 15 H 3.351620 4.029382 3.577920 3.831823 4.345241 16 H 3.891910 4.856332 3.569154 3.283622 4.379705 11 12 13 14 15 11 C 0.000000 12 C 1.394130 0.000000 13 H 1.100346 2.159133 0.000000 14 H 1.099832 2.158523 1.856753 0.000000 15 H 2.158670 1.099841 3.094103 2.474590 0.000000 16 H 2.158920 1.100400 2.475074 3.093854 1.856957 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.375330 -1.411144 0.508716 2 1 0 0.110893 -1.056615 1.516898 3 1 0 0.270740 -2.494925 0.360331 4 6 0 1.263427 -0.691407 -0.285734 5 1 0 1.865912 -1.222687 -1.039742 6 6 0 1.260406 0.696141 -0.285948 7 1 0 1.861173 1.229816 -1.039637 8 6 0 0.369732 1.412434 0.508821 9 1 0 0.106716 1.056848 1.516990 10 1 0 0.261079 2.495815 0.360249 11 6 0 -1.452161 0.694396 -0.249550 12 6 0 -1.449118 -0.699731 -0.249756 13 1 0 -2.022221 1.233697 0.521777 14 1 0 -1.324286 1.234937 -1.198809 15 1 0 -1.318805 -1.239647 -1.199050 16 1 0 -2.016900 -1.241371 0.521691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3873510 3.8550313 2.4531104 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.8851008044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) Virtual (A) (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: 17 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= 0.699D+00 DiagD=T ESCF= 9.160616 Diff= 0.482D+01 RMSDP= 0.243D+00. It= 2 PL= 0.537D-01 DiagD=T ESCF= 3.457476 Diff=-0.570D+01 RMSDP= 0.624D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= 3.066556 Diff=-0.391D+00 RMSDP= 0.266D-02. It= 4 PL= 0.890D-03 DiagD=F ESCF= 3.016726 Diff=-0.498D-01 RMSDP= 0.534D-03. It= 5 PL= 0.479D-03 DiagD=F ESCF= 3.027951 Diff= 0.112D-01 RMSDP= 0.385D-03. 3-point extrapolation. It= 6 PL= 0.309D-03 DiagD=F ESCF= 3.027206 Diff=-0.745D-03 RMSDP= 0.636D-03. It= 7 PL= 0.107D-02 DiagD=F ESCF= 3.026019 Diff=-0.119D-02 RMSDP= 0.527D-03. It= 8 PL= 0.442D-03 DiagD=F ESCF= 3.028047 Diff= 0.203D-02 RMSDP= 0.393D-03. It= 9 PL= 0.284D-03 DiagD=F ESCF= 3.027277 Diff=-0.769D-03 RMSDP= 0.740D-03. It= 10 PL= 0.571D-04 DiagD=F ESCF= 3.025486 Diff=-0.179D-02 RMSDP= 0.119D-03. 4-point extrapolation. It= 11 PL= 0.393D-04 DiagD=F ESCF= 3.026339 Diff= 0.853D-03 RMSDP= 0.912D-04. It= 12 PL= 0.676D-04 DiagD=F ESCF= 3.026258 Diff=-0.808D-04 RMSDP= 0.405D-03. It= 13 PL= 0.336D-04 DiagD=F ESCF= 3.025733 Diff=-0.526D-03 RMSDP= 0.585D-04. It= 14 PL= 0.184D-04 DiagD=F ESCF= 3.026264 Diff= 0.532D-03 RMSDP= 0.440D-04. 3-point extrapolation. It= 15 PL= 0.129D-04 DiagD=F ESCF= 3.026255 Diff=-0.959D-05 RMSDP= 0.105D-03. It= 16 PL= 0.490D-04 DiagD=F ESCF= 3.026249 Diff=-0.508D-05 RMSDP= 0.516D-04. It= 17 PL= 0.147D-04 DiagD=F ESCF= 3.026259 Diff= 0.996D-05 RMSDP= 0.391D-04. It= 18 PL= 0.120D-04 DiagD=F ESCF= 3.026252 Diff=-0.760D-05 RMSDP= 0.113D-03. It= 19 PL= 0.382D-05 DiagD=F ESCF= 3.026215 Diff=-0.368D-04 RMSDP= 0.272D-05. It= 20 PL= 0.233D-05 DiagD=F ESCF= 3.026241 Diff= 0.264D-04 RMSDP= 0.216D-05. 3-point extrapolation. It= 21 PL= 0.138D-05 DiagD=F ESCF= 3.026241 Diff=-0.233D-07 RMSDP= 0.421D-05. It= 22 PL= 0.480D-05 DiagD=F ESCF= 3.026241 Diff=-0.212D-07 RMSDP= 0.271D-05. It= 23 PL= 0.179D-05 DiagD=F ESCF= 3.026241 Diff= 0.389D-07 RMSDP= 0.204D-05. It= 24 PL= 0.121D-05 DiagD=F ESCF= 3.026241 Diff=-0.207D-07 RMSDP= 0.444D-05. It= 25 PL= 0.260D-06 DiagD=F ESCF= 3.026241 Diff=-0.616D-07 RMSDP= 0.484D-06. 4-point extrapolation. It= 26 PL= 0.143D-06 DiagD=F ESCF= 3.026241 Diff= 0.350D-07 RMSDP= 0.371D-06. It= 27 PL= 0.196D-06 DiagD=F ESCF= 3.026241 Diff= 0.613D-09 RMSDP= 0.181D-05. It= 28 PL= 0.118D-06 DiagD=F ESCF= 3.026241 Diff=-0.114D-07 RMSDP= 0.236D-06. It= 29 PL= 0.850D-07 DiagD=F ESCF= 3.026241 Diff= 0.948D-08 RMSDP= 0.177D-06. 3-point extrapolation. It= 30 PL= 0.546D-07 DiagD=F ESCF= 3.026241 Diff=-0.156D-09 RMSDP= 0.353D-06. It= 31 PL= 0.199D-06 DiagD=F ESCF= 3.026241 Diff=-0.128D-09 RMSDP= 0.220D-06. It= 32 PL= 0.748D-07 DiagD=F ESCF= 3.026241 Diff= 0.240D-09 RMSDP= 0.167D-06. It= 33 PL= 0.479D-07 DiagD=F ESCF= 3.026241 Diff=-0.130D-09 RMSDP= 0.363D-06. It= 34 PL= 0.311D-07 DiagD=F ESCF= 3.026241 Diff=-0.410D-09 RMSDP= 0.408D-07. Energy= 0.111214500862 NIter= 35. Dipole moment= -0.221651 -0.000371 0.044296 ********************************************************************** 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) (A) Virtual (A) (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 -- -1.36285 -1.16798 -1.10113 -0.89290 -0.80992 Alpha occ. eigenvalues -- -0.68325 -0.61721 -0.58312 -0.52907 -0.50916 Alpha occ. eigenvalues -- -0.49542 -0.47094 -0.45576 -0.43830 -0.42495 Alpha occ. eigenvalues -- -0.32447 -0.32416 Alpha virt. eigenvalues -- 0.02503 0.03226 0.10788 0.15402 0.15552 Alpha virt. eigenvalues -- 0.16269 0.16423 0.16917 0.17018 0.18747 Alpha virt. eigenvalues -- 0.18841 0.19136 0.20394 0.20428 0.20504 Alpha virt. eigenvalues -- 0.21949 0.22249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167439 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891487 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.898994 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165228 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878638 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165269 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 0.878621 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.167417 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891447 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898994 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.207210 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.207202 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.897072 0.000000 0.000000 0.000000 14 H 0.000000 0.893965 0.000000 0.000000 15 H 0.000000 0.000000 0.893916 0.000000 16 H 0.000000 0.000000 0.000000 0.897102 Mulliken atomic charges: 1 1 C -0.167439 2 H 0.108513 3 H 0.101006 4 C -0.165228 5 H 0.121362 6 C -0.165269 7 H 0.121379 8 C -0.167417 9 H 0.108553 10 H 0.101006 11 C -0.207210 12 C -0.207202 13 H 0.102928 14 H 0.106035 15 H 0.106084 16 H 0.102898 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042081 2 H 0.000000 3 H 0.000000 4 C -0.043866 5 H 0.000000 6 C -0.043890 7 H 0.000000 8 C 0.042142 9 H 0.000000 10 H 0.000000 11 C 0.001752 12 C 0.001781 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 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 -0.010251472 0.003947174 -0.004179851 2 1 0.000004469 0.000009233 -0.000015020 3 1 0.000005717 -0.000006197 -0.000009233 4 6 -0.000005472 0.000097436 -0.000077402 5 1 -0.000000905 -0.000000916 0.000014763 6 6 0.000090841 -0.000058642 0.000056389 7 1 -0.000035705 0.000001719 -0.000003185 8 6 -0.010231871 -0.003991254 -0.004283964 9 1 0.000009419 -0.000004194 -0.000020032 10 1 -0.000001257 -0.000006424 0.000015141 11 6 0.010246319 0.004056174 0.004191863 12 6 0.010184022 -0.004047848 0.004267025 13 1 -0.000013496 -0.000037461 0.000038507 14 1 0.000014292 -0.000000620 -0.000001289 15 1 -0.000002807 0.000019218 0.000010195 16 1 -0.000012095 0.000022601 -0.000003906 ------------------------------------------------------------------- Cartesian Forces: Max 0.010251472 RMS 0.003398754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004426198 RMS 0.001316312 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00042858 RMS(Int)= 0.00050581 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00050581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374708 -1.410613 0.508605 2 1 0 0.110661 -1.056024 1.517033 3 1 0 0.270631 -2.494795 0.360303 4 6 0 1.263262 -0.691099 -0.285872 5 1 0 1.865691 -1.222584 -1.039781 6 6 0 1.260598 0.696375 -0.286054 7 1 0 1.861462 1.230043 -1.039671 8 6 0 0.369934 1.412484 0.508847 9 1 0 0.106991 1.056653 1.516981 10 1 0 0.261120 2.495812 0.360515 11 6 0 -1.451858 0.694039 -0.249465 12 6 0 -1.449011 -0.700163 -0.249695 13 1 0 -2.021946 1.233380 0.521845 14 1 0 -1.323951 1.234533 -1.198782 15 1 0 -1.319056 -1.239919 -1.199268 16 1 0 -2.017317 -1.241565 0.521708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101082 0.000000 3 H 1.099216 1.853018 0.000000 4 C 1.392272 2.170743 2.157817 0.000000 5 H 2.157749 3.105667 2.474464 1.101715 0.000000 6 C 2.419851 2.764846 3.403142 1.387476 2.148638 7 H 3.403037 3.850732 4.285450 2.148684 2.452630 8 C 2.823101 2.679028 3.911362 2.419644 3.402811 9 H 2.678787 2.112680 3.738644 2.764395 3.850322 10 H 3.910881 3.738410 4.990616 3.402721 4.285084 11 C 2.888006 2.936784 3.675248 3.048247 3.912055 12 C 2.098979 2.383389 2.559291 2.712529 3.447377 13 H 3.568589 3.283257 4.379645 3.892122 4.856352 14 H 3.577347 3.831502 4.345265 3.351885 4.029457 15 H 2.411390 3.075093 2.556184 2.793539 3.188785 16 H 2.398027 2.356563 2.613684 3.423068 4.185255 6 7 8 9 10 6 C 0.000000 7 H 1.101716 0.000000 8 C 1.392107 2.157742 0.000000 9 H 2.170609 3.105592 1.100949 0.000000 10 H 2.157541 2.474629 1.098837 1.852659 0.000000 11 C 2.712703 3.448161 2.100030 2.383659 2.559835 12 C 3.048543 3.912670 2.889156 2.937463 3.675753 13 H 3.422889 4.185595 2.398611 2.356671 2.613838 14 H 2.793309 3.189388 2.411826 3.074833 2.556302 15 H 3.352283 4.030121 3.578489 3.832213 4.345752 16 H 3.892662 4.857127 3.569749 3.284062 4.380097 11 12 13 14 15 11 C 0.000000 12 C 1.394204 0.000000 13 H 1.100368 2.159194 0.000000 14 H 1.099862 2.158577 1.856814 0.000000 15 H 2.158693 1.099961 3.094107 2.474457 0.000000 16 H 2.158939 1.100523 2.474950 3.093850 1.857237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.367636 1.412509 0.508625 2 1 0 -0.105368 1.056601 1.517053 3 1 0 -0.258130 2.496155 0.360323 4 6 0 -1.259782 0.697454 -0.285852 5 1 0 -1.859541 1.231950 -1.039761 6 6 0 -1.264068 -0.690015 -0.286034 7 1 0 -1.867598 -1.220667 -1.039650 8 6 0 -0.377002 -1.410577 0.508867 9 1 0 -0.112280 -1.056068 1.517001 10 1 0 -0.273616 -2.494436 0.360535 11 6 0 1.448365 -0.701266 -0.249445 12 6 0 1.452502 0.692932 -0.249675 13 1 0 2.015744 -1.243456 0.521866 14 1 0 1.317753 -1.241113 -1.198762 15 1 0 1.325252 1.233333 -1.199248 16 1 0 2.023513 1.231482 0.521728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3880181 3.8554875 2.4535402 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.8886760983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) Virtual (A) (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: 17 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= 0.730D+00 DiagD=T ESCF= 100.193309 Diff= 0.959D+02 RMSDP= 0.243D+00. It= 2 PL= 0.470D-01 DiagD=T ESCF= 19.865718 Diff=-0.803D+02 RMSDP= 0.455D-01. It= 3 PL= 0.260D-01 DiagD=F ESCF= 5.917104 Diff=-0.139D+02 RMSDP= 0.431D-01. It= 4 PL= 0.659D-02 DiagD=F ESCF= -1.210809 Diff=-0.713D+01 RMSDP= 0.749D-02. It= 5 PL= 0.552D-02 DiagD=F ESCF= 3.112380 Diff= 0.432D+01 RMSDP= 0.363D-02. It= 6 PL= 0.197D-02 DiagD=F ESCF= 3.037385 Diff=-0.750D-01 RMSDP= 0.182D-02. It= 7 PL= 0.546D-03 DiagD=F ESCF= 3.022743 Diff=-0.146D-01 RMSDP= 0.443D-03. It= 8 PL= 0.190D-03 DiagD=F ESCF= 3.026480 Diff= 0.374D-02 RMSDP= 0.285D-03. It= 9 PL= 0.111D-03 DiagD=F ESCF= 3.026098 Diff=-0.381D-03 RMSDP= 0.468D-03. It= 10 PL= 0.522D-04 DiagD=F ESCF= 3.025384 Diff=-0.715D-03 RMSDP= 0.107D-03. It= 11 PL= 0.319D-04 DiagD=F ESCF= 3.025684 Diff= 0.300D-03 RMSDP= 0.637D-04. 3-point extrapolation. It= 12 PL= 0.216D-04 DiagD=F ESCF= 3.025664 Diff=-0.195D-04 RMSDP= 0.124D-03. It= 13 PL= 0.849D-04 DiagD=F ESCF= 3.025645 Diff=-0.198D-04 RMSDP= 0.732D-04. It= 14 PL= 0.280D-04 DiagD=F ESCF= 3.025681 Diff= 0.367D-04 RMSDP= 0.624D-04. It= 15 PL= 0.222D-04 DiagD=F ESCF= 3.025663 Diff=-0.181D-04 RMSDP= 0.148D-03. It= 16 PL= 0.125D-04 DiagD=F ESCF= 3.025599 Diff=-0.641D-04 RMSDP= 0.158D-04. 4-point extrapolation. It= 17 PL= 0.735D-05 DiagD=F ESCF= 3.025641 Diff= 0.416D-04 RMSDP= 0.638D-05. It= 18 PL= 0.168D-05 DiagD=F ESCF= 3.025643 Diff= 0.264D-05 RMSDP= 0.587D-05. It= 19 PL= 0.154D-05 DiagD=F ESCF= 3.025640 Diff=-0.295D-05 RMSDP= 0.314D-05. It= 20 PL= 0.892D-06 DiagD=F ESCF= 3.025640 Diff=-0.348D-07 RMSDP= 0.228D-05. 3-point extrapolation. It= 21 PL= 0.687D-06 DiagD=F ESCF= 3.025640 Diff=-0.252D-07 RMSDP= 0.532D-05. It= 22 PL= 0.287D-05 DiagD=F ESCF= 3.025640 Diff=-0.160D-07 RMSDP= 0.249D-05. It= 23 PL= 0.896D-06 DiagD=F ESCF= 3.025640 Diff= 0.313D-07 RMSDP= 0.209D-05. It= 24 PL= 0.681D-06 DiagD=F ESCF= 3.025640 Diff=-0.205D-07 RMSDP= 0.493D-05. It= 25 PL= 0.403D-06 DiagD=F ESCF= 3.025640 Diff=-0.716D-07 RMSDP= 0.537D-06. 4-point extrapolation. It= 26 PL= 0.210D-06 DiagD=F ESCF= 3.025640 Diff= 0.462D-07 RMSDP= 0.216D-06. It= 27 PL= 0.762D-07 DiagD=F ESCF= 3.025640 Diff= 0.286D-08 RMSDP= 0.208D-06. It= 28 PL= 0.542D-07 DiagD=F ESCF= 3.025640 Diff=-0.323D-08 RMSDP= 0.105D-06. It= 29 PL= 0.358D-07 DiagD=F ESCF= 3.025640 Diff=-0.300D-10 RMSDP= 0.760D-07. Energy= 0.111192405292 NIter= 30. Dipole moment= 0.221796 -0.000546 0.044246 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010378464 0.003810551 -0.004218371 2 1 0.000048572 -0.000047343 -0.000098497 3 1 0.000006013 0.000209684 0.000036822 4 6 0.000003889 0.000118915 -0.000077053 5 1 -0.000001543 -0.000006724 0.000031545 6 6 0.000161403 -0.000209738 -0.000026357 7 1 -0.000032761 0.000004251 0.000009086 8 6 -0.010472245 -0.003989111 -0.004230404 9 1 0.000034803 0.000015761 -0.000018427 10 1 -0.000002192 0.000037567 0.000007896 11 6 0.010345583 0.004254001 0.004229220 12 6 0.010339325 -0.004228139 0.004323577 13 1 -0.000024615 -0.000048279 0.000016842 14 1 -0.000008784 -0.000012500 0.000011261 15 1 -0.000033674 0.000043874 0.000076133 16 1 0.000014688 0.000047230 -0.000073273 ------------------------------------------------------------------- Cartesian Forces: Max 0.010472245 RMS 0.003446517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004492557 RMS 0.001329118 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00042856 RMS(Int)= 0.00050582 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00050582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375532 -1.411193 0.508742 2 1 0 0.111167 -1.056420 1.516889 3 1 0 0.270781 -2.494922 0.360597 4 6 0 1.263619 -0.691640 -0.285840 5 1 0 1.866202 -1.222913 -1.039775 6 6 0 1.260243 0.695832 -0.286086 7 1 0 1.860952 1.229712 -1.039676 8 6 0 0.369112 1.411901 0.508709 9 1 0 0.106486 1.056255 1.517124 10 1 0 0.260970 2.495684 0.360221 11 6 0 -1.452056 0.694828 -0.249489 12 6 0 -1.448816 -0.699373 -0.249671 13 1 0 -2.022640 1.233890 0.521794 14 1 0 -1.324539 1.235208 -1.199027 15 1 0 -1.318471 -1.239242 -1.199023 16 1 0 -2.016625 -1.241053 0.521759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100960 0.000000 3 H 1.098812 1.852505 0.000000 4 C 1.392054 2.170493 2.157645 0.000000 5 H 2.157650 3.105544 2.474756 1.101715 0.000000 6 C 2.419508 2.764322 3.402667 1.387476 2.148678 7 H 3.402712 3.850217 4.285126 2.148644 2.452630 8 C 2.823102 2.678726 3.910866 2.419988 3.403135 9 H 2.679089 2.112680 3.738369 2.764919 3.850837 10 H 3.911377 3.738685 4.990616 3.403196 4.285408 11 C 2.889691 2.937793 3.676258 3.049345 3.913198 12 C 2.100030 2.383646 2.559969 2.712687 3.447855 13 H 3.570415 3.284640 4.380616 3.893512 4.857722 14 H 3.579128 3.832624 4.346417 3.353388 4.030949 15 H 2.411571 3.074649 2.556339 2.793019 3.188694 16 H 2.398236 2.356241 2.613501 3.422583 4.185101 6 7 8 9 10 6 C 0.000000 7 H 1.101716 0.000000 8 C 1.392325 2.157841 0.000000 9 H 2.170858 3.105715 1.101071 0.000000 10 H 2.157714 2.474337 1.099240 1.853172 0.000000 11 C 2.712545 3.447683 2.098978 2.383402 2.559158 12 C 3.047445 3.911527 2.887470 2.936454 3.674742 13 H 3.423374 4.185749 2.398402 2.356992 2.614021 14 H 2.793829 3.189479 2.411646 3.075277 2.556148 15 H 3.350780 4.028629 3.576709 3.831092 4.344600 16 H 3.891272 4.855756 3.567923 3.282678 4.379125 11 12 13 14 15 11 C 0.000000 12 C 1.394204 0.000000 13 H 1.100469 2.159152 0.000000 14 H 1.099951 2.158547 1.857033 0.000000 15 H 2.158723 1.099871 3.094098 2.474458 0.000000 16 H 2.158981 1.100422 2.474950 3.093858 1.857017 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.382590 -1.409259 0.508762 2 1 0 0.116452 -1.055814 1.516909 3 1 0 0.283265 -2.493499 0.360617 4 6 0 1.267063 -0.685270 -0.285820 5 1 0 1.872299 -1.213519 -1.039755 6 6 0 1.256741 0.702168 -0.286066 7 1 0 1.854771 1.239049 -1.039656 8 6 0 0.362037 1.413768 0.508729 9 1 0 0.101195 1.056811 1.517144 10 1 0 0.248471 2.496996 0.360242 11 6 0 -1.455518 0.687586 -0.249469 12 6 0 -1.445299 -0.706580 -0.249651 13 1 0 -2.028793 1.223785 0.521814 14 1 0 -1.330707 1.228598 -1.199007 15 1 0 -1.312253 -1.245790 -1.199003 16 1 0 -2.010389 -1.251096 0.521779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3880265 3.8554809 2.4535400 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.8886779366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) Virtual (A) (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: 17 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= 0.730D+00 DiagD=T ESCF= 100.198011 Diff= 0.959D+02 RMSDP= 0.243D+00. It= 2 PL= 0.472D-01 DiagD=T ESCF= 19.866754 Diff=-0.803D+02 RMSDP= 0.455D-01. It= 3 PL= 0.260D-01 DiagD=F ESCF= 5.917284 Diff=-0.139D+02 RMSDP= 0.431D-01. It= 4 PL= 0.668D-02 DiagD=F ESCF= -1.210963 Diff=-0.713D+01 RMSDP= 0.749D-02. It= 5 PL= 0.555D-02 DiagD=F ESCF= 3.112436 Diff= 0.432D+01 RMSDP= 0.363D-02. It= 6 PL= 0.197D-02 DiagD=F ESCF= 3.037408 Diff=-0.750D-01 RMSDP= 0.182D-02. It= 7 PL= 0.546D-03 DiagD=F ESCF= 3.022745 Diff=-0.147D-01 RMSDP= 0.444D-03. It= 8 PL= 0.193D-03 DiagD=F ESCF= 3.026487 Diff= 0.374D-02 RMSDP= 0.285D-03. It= 9 PL= 0.113D-03 DiagD=F ESCF= 3.026104 Diff=-0.383D-03 RMSDP= 0.469D-03. It= 10 PL= 0.527D-04 DiagD=F ESCF= 3.025385 Diff=-0.719D-03 RMSDP= 0.107D-03. It= 11 PL= 0.320D-04 DiagD=F ESCF= 3.025688 Diff= 0.302D-03 RMSDP= 0.638D-04. 3-point extrapolation. It= 12 PL= 0.217D-04 DiagD=F ESCF= 3.025668 Diff=-0.195D-04 RMSDP= 0.124D-03. It= 13 PL= 0.850D-04 DiagD=F ESCF= 3.025648 Diff=-0.199D-04 RMSDP= 0.733D-04. It= 14 PL= 0.281D-04 DiagD=F ESCF= 3.025685 Diff= 0.369D-04 RMSDP= 0.625D-04. It= 15 PL= 0.223D-04 DiagD=F ESCF= 3.025667 Diff=-0.182D-04 RMSDP= 0.148D-03. It= 16 PL= 0.127D-04 DiagD=F ESCF= 3.025603 Diff=-0.643D-04 RMSDP= 0.158D-04. 4-point extrapolation. It= 17 PL= 0.750D-05 DiagD=F ESCF= 3.025645 Diff= 0.416D-04 RMSDP= 0.639D-05. It= 18 PL= 0.170D-05 DiagD=F ESCF= 3.025647 Diff= 0.265D-05 RMSDP= 0.589D-05. It= 19 PL= 0.154D-05 DiagD=F ESCF= 3.025644 Diff=-0.296D-05 RMSDP= 0.315D-05. It= 20 PL= 0.894D-06 DiagD=F ESCF= 3.025644 Diff=-0.349D-07 RMSDP= 0.229D-05. 3-point extrapolation. It= 21 PL= 0.707D-06 DiagD=F ESCF= 3.025644 Diff=-0.253D-07 RMSDP= 0.538D-05. It= 22 PL= 0.293D-05 DiagD=F ESCF= 3.025644 Diff=-0.157D-07 RMSDP= 0.249D-05. It= 23 PL= 0.901D-06 DiagD=F ESCF= 3.025644 Diff= 0.310D-07 RMSDP= 0.209D-05. It= 24 PL= 0.688D-06 DiagD=F ESCF= 3.025644 Diff=-0.205D-07 RMSDP= 0.492D-05. It= 25 PL= 0.418D-06 DiagD=F ESCF= 3.025644 Diff=-0.715D-07 RMSDP= 0.539D-06. 4-point extrapolation. It= 26 PL= 0.238D-06 DiagD=F ESCF= 3.025644 Diff= 0.460D-07 RMSDP= 0.217D-06. It= 27 PL= 0.714D-07 DiagD=F ESCF= 3.025644 Diff= 0.288D-08 RMSDP= 0.211D-06. It= 28 PL= 0.558D-07 DiagD=F ESCF= 3.025644 Diff=-0.326D-08 RMSDP= 0.106D-06. It= 29 PL= 0.323D-07 DiagD=F ESCF= 3.025644 Diff=-0.241D-10 RMSDP= 0.765D-07. Energy= 0.111192551917 NIter= 30. Dipole moment= -0.221793 -0.001288 0.044246 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010491731 0.003944180 -0.004126277 2 1 0.000029921 -0.000010623 -0.000013422 3 1 0.000004923 -0.000050218 -0.000016480 4 6 0.000064526 0.000248813 -0.000160145 5 1 0.000002050 -0.000003439 0.000027044 6 6 0.000100349 -0.000080164 0.000056666 7 1 -0.000036364 0.000007533 0.000013593 8 6 -0.010359382 -0.003855065 -0.004322366 9 1 0.000053300 0.000052553 -0.000103524 10 1 -0.000000131 -0.000222205 0.000061203 11 6 0.010400786 0.004237116 0.004248445 12 6 0.010283914 -0.004245343 0.004304319 13 1 0.000013463 -0.000062031 -0.000030910 14 1 -0.000016441 -0.000025445 0.000064706 15 1 -0.000025923 0.000030977 0.000022724 16 1 -0.000023262 0.000033363 -0.000025576 ------------------------------------------------------------------- Cartesian Forces: Max 0.010491731 RMS 0.003446646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004521865 RMS 0.001329641 Search for a saddle point. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.08020 -0.01577 0.02132 0.02152 0.02180 Eigenvalues --- 0.02248 0.02282 0.02308 0.02352 0.02382 Eigenvalues --- 0.02518 0.02525 0.02630 0.02664 0.02950 Eigenvalues --- 0.05095 0.09108 0.14801 0.14862 0.14976 Eigenvalues --- 0.15656 0.15700 0.15898 0.15900 0.16000 Eigenvalues --- 0.16041 0.16311 0.20892 0.30838 0.31460 Eigenvalues --- 0.31887 0.32403 0.33130 0.33209 0.33495 Eigenvalues --- 0.33502 0.33670 0.33794 0.44454 0.44733 Eigenvalues --- 0.46194 0.474271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01081 -0.01682 -0.12675 0.40542 0.10440 R6 R7 R8 R9 R10 1 0.10706 0.12941 0.17137 0.00753 0.07411 R11 R12 R13 R14 R15 1 0.16609 0.00748 -0.12718 0.16375 -0.01105 R16 R17 R18 R19 R20 1 -0.01745 0.40675 0.10531 0.10271 0.12902 R21 R22 R23 R24 R25 1 0.17397 -0.14697 -0.01136 -0.01131 -0.01153 R26 A1 A2 A3 A4 1 -0.01158 0.01062 0.05020 0.06372 0.00140 A5 A6 A7 A8 A9 1 0.02424 -0.02442 -0.02384 0.02334 0.00159 A10 A11 A12 A13 A14 1 0.05024 0.06381 0.01105 0.06627 0.06676 A15 A16 A17 A18 D1 1 -0.00058 0.06736 0.06681 -0.00068 0.20195 D2 D3 D4 D5 D6 1 0.20788 -0.10747 -0.10154 -0.00771 -0.00019 D7 D8 D9 D10 D11 1 0.00062 0.00814 -0.20718 0.10385 -0.20201 D12 D13 D14 D15 D16 1 0.10903 0.29326 -0.00116 0.00114 -0.29328 RFO step: Lambda0=1.127032922D-03 Lambda=-1.57700703D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.02406966 RMS(Int)= 0.00094538 Iteration 2 RMS(Cart)= 0.00084593 RMS(Int)= 0.00053320 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00053320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08046 0.00079 0.00000 0.00040 0.00048 2.08094 R2 2.07658 0.00119 0.00000 0.00022 0.00007 2.07666 R3 2.63065 0.00081 0.00000 0.00175 0.00182 2.63247 R4 3.96843 -0.00443 0.00000 0.09728 0.09722 4.06565 R5 4.55733 -0.00134 0.00000 0.07442 0.07453 4.63185 R6 4.53210 -0.00131 0.00000 0.07891 0.07904 4.61113 R7 4.50456 -0.00170 0.00000 0.04826 0.04809 4.55264 R8 4.83742 -0.00199 0.00000 0.04330 0.04355 4.88097 R9 2.08194 -0.00001 0.00000 0.00046 0.00046 2.08240 R10 2.62209 -0.00071 0.00000 -0.00021 -0.00036 2.62173 R11 5.12644 -0.00165 0.00000 0.07718 0.07693 5.20337 R12 2.08194 -0.00002 0.00000 -0.00052 -0.00052 2.08142 R13 2.63075 0.00073 0.00000 -0.00090 -0.00085 2.62990 R14 5.12647 -0.00169 0.00000 -0.07669 -0.07684 5.04963 R15 2.08044 0.00079 0.00000 -0.00049 -0.00041 2.08002 R16 2.07663 0.00116 0.00000 -0.00029 -0.00043 2.07620 R17 3.96842 -0.00440 0.00000 -0.09718 -0.09717 3.87126 R18 4.53280 -0.00134 0.00000 -0.07813 -0.07805 4.45475 R19 4.55781 -0.00136 0.00000 -0.07353 -0.07343 4.48437 R20 4.50458 -0.00171 0.00000 -0.04715 -0.04731 4.45727 R21 4.83717 -0.00196 0.00000 -0.04301 -0.04279 4.79438 R22 2.63452 0.00067 0.00000 0.00049 0.00064 2.63516 R23 2.07935 0.00066 0.00000 0.00434 0.00430 2.08365 R24 2.07838 0.00067 0.00000 0.00409 0.00405 2.08243 R25 2.07840 0.00064 0.00000 -0.00415 -0.00420 2.07419 R26 2.07945 0.00063 0.00000 -0.00439 -0.00445 2.07501 A1 2.00248 0.00022 0.00000 -0.00020 -0.00075 2.00173 A2 2.10523 -0.00047 0.00000 0.00756 0.00699 2.11222 A3 2.08699 -0.00089 0.00000 0.01497 0.01459 2.10158 A4 2.08304 0.00046 0.00000 0.00075 0.00095 2.08399 A5 2.11264 -0.00094 0.00000 0.00770 0.00719 2.11984 A6 2.07523 0.00048 0.00000 -0.00602 -0.00586 2.06937 A7 2.07524 0.00050 0.00000 0.00601 0.00615 2.08139 A8 2.11278 -0.00099 0.00000 -0.00738 -0.00786 2.10492 A9 2.08311 0.00047 0.00000 -0.00100 -0.00082 2.08229 A10 2.10536 -0.00049 0.00000 -0.00767 -0.00825 2.09711 A11 2.08671 -0.00084 0.00000 -0.01509 -0.01548 2.07123 A12 2.00272 0.00020 0.00000 0.00017 -0.00041 2.00230 A13 2.08444 -0.00074 0.00000 -0.01847 -0.01983 2.06460 A14 2.08414 -0.00067 0.00000 -0.01799 -0.01933 2.06481 A15 2.00906 0.00041 0.00000 -0.00569 -0.00738 2.00168 A16 2.08437 -0.00069 0.00000 0.01780 0.01643 2.10079 A17 2.08402 -0.00068 0.00000 0.01827 0.01690 2.10092 A18 2.00932 0.00038 0.00000 0.00561 0.00406 2.01337 D1 2.65697 -0.00135 0.00000 0.02579 0.02581 2.68278 D2 -0.65414 -0.00134 0.00000 0.04187 0.04175 -0.61239 D3 -0.02213 0.00140 0.00000 -0.02915 -0.02935 -0.05148 D4 2.94994 0.00141 0.00000 -0.01308 -0.01341 2.93653 D5 -2.97362 0.00002 0.00000 -0.00815 -0.00796 -2.98157 D6 0.00064 -0.00003 0.00000 -0.02456 -0.02455 -0.02391 D7 -0.00080 0.00002 0.00000 0.00850 0.00849 0.00769 D8 2.97346 -0.00002 0.00000 -0.00791 -0.00811 2.96535 D9 0.65323 0.00137 0.00000 0.04274 0.04279 0.69602 D10 -2.95057 -0.00137 0.00000 -0.01289 -0.01256 -2.96313 D11 -2.65644 0.00133 0.00000 0.02691 0.02685 -2.62959 D12 0.02294 -0.00141 0.00000 -0.02872 -0.02851 -0.00556 D13 2.64128 -0.00208 0.00000 -0.00115 -0.00035 2.64093 D14 -0.00011 -0.00001 0.00000 -0.09472 -0.09461 -0.09471 D15 0.00010 0.00001 0.00000 0.09346 0.09333 0.09343 D16 -2.64128 0.00208 0.00000 -0.00011 -0.00092 -2.64221 Item Value Threshold Converged? Maximum Force 0.004426 0.000450 NO RMS Force 0.001316 0.000300 NO Maximum Displacement 0.077639 0.001800 NO RMS Displacement 0.024060 0.001200 NO Predicted change in Energy=-7.142635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388791 -1.411200 0.515625 2 1 0 0.099643 -1.049812 1.514823 3 1 0 0.268225 -2.493215 0.366188 4 6 0 1.263779 -0.681771 -0.286181 5 1 0 1.871647 -1.206913 -1.040524 6 6 0 1.260513 0.705584 -0.285525 7 1 0 1.855799 1.245617 -1.038632 8 6 0 0.356023 1.411567 0.502043 9 1 0 0.118939 1.063386 1.518951 10 1 0 0.263024 2.496300 0.354389 11 6 0 -1.411076 0.683524 -0.235520 12 6 0 -1.489503 -0.708459 -0.263413 13 1 0 -1.993757 1.224604 0.528344 14 1 0 -1.295314 1.219602 -1.191326 15 1 0 -1.348903 -1.253365 -1.205788 16 1 0 -2.045911 -1.248892 0.513793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101184 0.000000 3 H 1.098919 1.852349 0.000000 4 C 1.393041 2.175841 2.167497 0.000000 5 H 2.159212 3.113596 2.490858 1.101958 0.000000 6 C 2.425390 2.769528 3.411991 1.387360 2.145030 7 H 3.409767 3.856581 4.297998 2.152092 2.452582 8 C 2.822991 2.673919 3.908132 2.413998 3.396037 9 H 2.683851 2.113290 3.741732 2.759480 3.844106 10 H 3.912847 3.734730 4.989532 3.392931 4.271678 11 C 2.862099 2.889710 3.643320 3.003573 3.872732 12 C 2.151449 2.409155 2.582898 2.753505 3.485640 13 H 3.553049 3.244754 4.354886 3.861251 4.828558 14 H 3.559636 3.797287 4.319203 3.314131 3.992538 15 H 2.451071 3.088922 2.573604 2.828162 3.225122 16 H 2.440106 2.375940 2.631606 3.451902 4.214845 6 7 8 9 10 6 C 0.000000 7 H 1.101442 0.000000 8 C 1.391681 2.156513 0.000000 9 H 2.165027 3.096954 1.100700 0.000000 10 H 2.147355 2.457977 1.098679 1.852082 0.000000 11 C 2.672148 3.410779 2.048581 2.358688 2.537077 12 C 3.092344 3.951003 2.913142 2.983846 3.704525 13 H 3.394412 4.156314 2.357353 2.338969 2.596254 14 H 2.759880 3.154918 2.373028 3.061064 2.539214 15 H 3.390193 4.067304 3.595180 3.866017 4.369490 16 H 3.923177 4.884255 3.584336 3.323183 4.402619 11 12 13 14 15 11 C 0.000000 12 C 1.394469 0.000000 13 H 1.102621 2.148925 0.000000 14 H 1.101973 2.148523 1.856102 0.000000 15 H 2.167215 1.097616 3.092471 2.473589 0.000000 16 H 2.167652 1.098047 2.474088 3.092619 1.855478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.205461 1.448851 0.516293 2 1 0 0.034977 1.052978 1.515332 3 1 0 0.052294 2.506696 0.367464 4 6 0 -1.166255 0.837527 -0.286030 5 1 0 -1.701948 1.436376 -1.040167 6 6 0 -1.340146 -0.538892 -0.286132 7 1 0 -1.999356 -0.998107 -1.039616 8 6 0 -0.533354 -1.354992 0.501170 9 1 0 -0.253964 -1.040464 1.518300 10 1 0 -0.579580 -2.442643 0.352935 11 6 0 1.312385 -0.858133 -0.235757 12 6 0 1.567897 0.512459 -0.262877 13 1 0 1.821060 -1.469580 0.527890 14 1 0 1.129321 -1.374542 -1.191871 15 1 0 1.498209 1.071352 -1.204972 16 1 0 2.188592 0.977022 0.514700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3932556 3.8513762 2.4535007 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9024342733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) Virtual (A) (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: 17 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= 0.731D+00 DiagD=T ESCF= 100.874251 Diff= 0.965D+02 RMSDP= 0.243D+00. It= 2 PL= 0.486D-01 DiagD=T ESCF= 20.113437 Diff=-0.808D+02 RMSDP= 0.459D-01. It= 3 PL= 0.271D-01 DiagD=F ESCF= 5.993899 Diff=-0.141D+02 RMSDP= 0.424D-01. It= 4 PL= 0.740D-02 DiagD=F ESCF= -0.976663 Diff=-0.697D+01 RMSDP= 0.707D-02. It= 5 PL= 0.569D-02 DiagD=F ESCF= 3.134320 Diff= 0.411D+01 RMSDP= 0.347D-02. It= 6 PL= 0.186D-02 DiagD=F ESCF= 3.066508 Diff=-0.678D-01 RMSDP= 0.177D-02. It= 7 PL= 0.657D-03 DiagD=F ESCF= 3.052829 Diff=-0.137D-01 RMSDP= 0.467D-03. It= 8 PL= 0.299D-03 DiagD=F ESCF= 3.056133 Diff= 0.330D-02 RMSDP= 0.309D-03. It= 9 PL= 0.191D-03 DiagD=F ESCF= 3.055686 Diff=-0.447D-03 RMSDP= 0.566D-03. It= 10 PL= 0.665D-04 DiagD=F ESCF= 3.054676 Diff=-0.101D-02 RMSDP= 0.106D-03. It= 11 PL= 0.529D-04 DiagD=F ESCF= 3.055178 Diff= 0.501D-03 RMSDP= 0.586D-04. It= 12 PL= 0.216D-04 DiagD=F ESCF= 3.055161 Diff=-0.167D-04 RMSDP= 0.858D-04. It= 13 PL= 0.143D-04 DiagD=F ESCF= 3.055136 Diff=-0.255D-04 RMSDP= 0.240D-04. 4-point extrapolation. It= 14 PL= 0.885D-05 DiagD=F ESCF= 3.055144 Diff= 0.796D-05 RMSDP= 0.157D-04. It= 15 PL= 0.112D-04 DiagD=F ESCF= 3.055143 Diff=-0.991D-06 RMSDP= 0.640D-04. It= 16 PL= 0.510D-05 DiagD=F ESCF= 3.055130 Diff=-0.125D-04 RMSDP= 0.454D-05. It= 17 PL= 0.826D-05 DiagD=F ESCF= 3.055141 Diff= 0.113D-04 RMSDP= 0.668D-05. It= 18 PL= 0.307D-05 DiagD=F ESCF= 3.055141 Diff=-0.196D-06 RMSDP= 0.782D-05. It= 19 PL= 0.171D-05 DiagD=F ESCF= 3.055141 Diff=-0.218D-06 RMSDP= 0.284D-05. It= 20 PL= 0.104D-05 DiagD=F ESCF= 3.055141 Diff= 0.357D-07 RMSDP= 0.189D-05. 3-point extrapolation. It= 21 PL= 0.766D-06 DiagD=F ESCF= 3.055141 Diff=-0.168D-07 RMSDP= 0.438D-05. It= 22 PL= 0.315D-05 DiagD=F ESCF= 3.055141 Diff=-0.115D-07 RMSDP= 0.201D-05. It= 23 PL= 0.937D-06 DiagD=F ESCF= 3.055141 Diff= 0.226D-07 RMSDP= 0.176D-05. It= 24 PL= 0.739D-06 DiagD=F ESCF= 3.055141 Diff=-0.143D-07 RMSDP= 0.384D-05. It= 25 PL= 0.411D-06 DiagD=F ESCF= 3.055141 Diff=-0.441D-07 RMSDP= 0.501D-06. It= 26 PL= 0.380D-06 DiagD=F ESCF= 3.055141 Diff= 0.267D-07 RMSDP= 0.231D-06. It= 27 PL= 0.878D-07 DiagD=F ESCF= 3.055141 Diff=-0.265D-09 RMSDP= 0.263D-06. It= 28 PL= 0.539D-07 DiagD=F ESCF= 3.055141 Diff=-0.256D-09 RMSDP= 0.990D-07. Energy= 0.112276560863 NIter= 29. Dipole moment= 0.217626 -0.039948 0.044330 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012018573 0.004942014 -0.007299292 2 1 0.000514207 0.000008487 -0.000924532 3 1 0.001667859 0.000625453 -0.000099530 4 6 -0.000237823 -0.003542009 0.001931934 5 1 -0.000348482 -0.000504251 0.000082127 6 6 0.000653137 -0.003377641 -0.001928285 7 1 0.000345127 -0.000466039 -0.000047443 8 6 -0.009151718 -0.003809711 -0.001546451 9 1 -0.000430212 0.000013532 0.001046362 10 1 -0.001753457 0.000833302 0.000043425 11 6 0.000356749 0.006763849 0.000610394 12 6 0.020676674 -0.002812830 0.008188020 13 1 0.000148187 0.000319643 0.000019706 14 1 0.000231910 0.000360192 0.000152785 15 1 -0.000200136 0.000327057 -0.000560560 16 1 -0.000453451 0.000318953 0.000331340 ------------------------------------------------------------------- Cartesian Forces: Max 0.020676674 RMS 0.004365372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006124555 RMS 0.002565724 Search for a saddle point. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.08000 0.00017 0.02148 0.02171 0.02233 Eigenvalues --- 0.02255 0.02279 0.02314 0.02352 0.02398 Eigenvalues --- 0.02485 0.02549 0.02722 0.02753 0.03003 Eigenvalues --- 0.07401 0.09114 0.14648 0.14771 0.15171 Eigenvalues --- 0.15634 0.15726 0.15876 0.15919 0.16000 Eigenvalues --- 0.16176 0.16308 0.21400 0.30835 0.31470 Eigenvalues --- 0.31890 0.32410 0.33210 0.33318 0.33495 Eigenvalues --- 0.33502 0.33670 0.34193 0.44443 0.45412 Eigenvalues --- 0.46190 0.474271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01060 -0.01689 -0.12674 0.39914 0.10130 R6 R7 R8 R9 R10 1 0.10366 0.12509 0.16970 0.00752 0.07415 R11 R12 R13 R14 R15 1 0.16028 0.00750 -0.12719 0.16980 -0.01124 R16 R17 R18 R19 R20 1 -0.01735 0.41293 0.10977 0.10686 0.13345 R21 R22 R23 R24 R25 1 0.17614 -0.14700 -0.01150 -0.01142 -0.01150 R26 A1 A2 A3 A4 1 -0.01152 0.00504 0.04441 0.05796 0.00145 A5 A6 A7 A8 A9 1 0.02365 -0.02416 -0.02413 0.02398 0.00152 A10 A11 A12 A13 A14 1 0.05613 0.06970 0.01706 0.07444 0.07487 A15 A16 A17 A18 D1 1 0.01064 0.05905 0.05842 -0.01133 0.20168 D2 D3 D4 D5 D6 1 0.20670 -0.10852 -0.10350 -0.00800 0.00066 D7 D8 D9 D10 D11 1 -0.00088 0.00778 -0.20798 0.10142 -0.20200 D12 D13 D14 D15 D16 1 0.10740 0.29228 -0.00736 0.00738 -0.29226 RFO step: Lambda0=1.202768750D-03 Lambda=-2.20531643D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03516635 RMS(Int)= 0.00101939 Iteration 2 RMS(Cart)= 0.00106484 RMS(Int)= 0.00059214 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00059214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08094 0.00037 0.00000 0.00040 0.00045 2.08139 R2 2.07666 -0.00163 0.00000 -0.00105 -0.00113 2.07553 R3 2.63247 -0.00406 0.00000 -0.01842 -0.01851 2.61396 R4 4.06565 -0.00308 0.00000 0.01220 0.01248 4.07812 R5 4.63185 -0.00434 0.00000 -0.05021 -0.05024 4.58162 R6 4.61113 -0.00359 0.00000 -0.03803 -0.03825 4.57288 R7 4.55264 -0.00299 0.00000 -0.02512 -0.02525 4.52739 R8 4.88097 0.00147 0.00000 0.04367 0.04381 4.92478 R9 2.08240 -0.00001 0.00000 0.00083 0.00083 2.08323 R10 2.62173 -0.00064 0.00000 0.00775 0.00760 2.62933 R11 5.20337 -0.00574 0.00000 -0.03716 -0.03694 5.16644 R12 2.08142 -0.00001 0.00000 0.00108 0.00108 2.08251 R13 2.62990 0.00547 0.00000 -0.01074 -0.01056 2.61934 R14 5.04963 0.00270 0.00000 0.06906 0.06845 5.11808 R15 2.08002 0.00127 0.00000 0.00093 0.00103 2.08105 R16 2.07620 0.00453 0.00000 0.00242 0.00231 2.07852 R17 3.87126 -0.00612 0.00000 0.07313 0.07321 3.94447 R18 4.45475 0.00084 0.00000 0.04130 0.04156 4.49631 R19 4.48437 0.00162 0.00000 0.05047 0.05054 4.53491 R20 4.45727 -0.00044 0.00000 0.02112 0.02092 4.47820 R21 4.79438 -0.00577 0.00000 -0.00977 -0.00959 4.78479 R22 2.63516 0.00103 0.00000 -0.01661 -0.01646 2.61871 R23 2.08365 -0.00033 0.00000 -0.00278 -0.00291 2.08074 R24 2.08243 -0.00076 0.00000 -0.00313 -0.00317 2.07926 R25 2.07419 0.00238 0.00000 0.00392 0.00393 2.07813 R26 2.07501 0.00200 0.00000 0.00361 0.00371 2.07872 A1 2.00173 0.00095 0.00000 0.00544 0.00537 2.00709 A2 2.11222 -0.00106 0.00000 0.00207 0.00197 2.11419 A3 2.10158 -0.00085 0.00000 -0.00030 -0.00030 2.10128 A4 2.08399 0.00172 0.00000 0.00365 0.00377 2.08776 A5 2.11984 -0.00451 0.00000 -0.00923 -0.00951 2.11033 A6 2.06937 0.00264 0.00000 0.00402 0.00411 2.07348 A7 2.08139 -0.00157 0.00000 -0.00613 -0.00589 2.07550 A8 2.10492 0.00256 0.00000 0.00529 0.00473 2.10964 A9 2.08229 -0.00082 0.00000 0.00213 0.00239 2.08468 A10 2.09711 0.00018 0.00000 0.01188 0.01103 2.10814 A11 2.07123 -0.00099 0.00000 0.01590 0.01522 2.08645 A12 2.00230 -0.00055 0.00000 0.00378 0.00294 2.00524 A13 2.06460 0.00074 0.00000 0.02508 0.02298 2.08759 A14 2.06481 0.00158 0.00000 0.02718 0.02495 2.08976 A15 2.00168 -0.00080 0.00000 0.01070 0.00815 2.00983 A16 2.10079 -0.00229 0.00000 -0.00447 -0.00452 2.09627 A17 2.10092 -0.00180 0.00000 -0.00375 -0.00394 2.09698 A18 2.01337 0.00156 0.00000 0.00141 0.00138 2.01475 D1 2.68278 -0.00206 0.00000 0.02821 0.02815 2.71093 D2 -0.61239 -0.00295 0.00000 0.01665 0.01653 -0.59585 D3 -0.05148 0.00052 0.00000 0.00621 0.00613 -0.04535 D4 2.93653 -0.00037 0.00000 -0.00535 -0.00548 2.93105 D5 -2.98157 -0.00060 0.00000 0.00033 0.00043 -2.98115 D6 -0.02391 0.00036 0.00000 0.00863 0.00850 -0.01541 D7 0.00769 -0.00156 0.00000 -0.01115 -0.01111 -0.00342 D8 2.96535 -0.00060 0.00000 -0.00285 -0.00304 2.96231 D9 0.69602 -0.00016 0.00000 -0.06504 -0.06495 0.63107 D10 -2.96313 -0.00322 0.00000 0.00330 0.00367 -2.95946 D11 -2.62959 0.00072 0.00000 -0.05760 -0.05770 -2.68729 D12 -0.00556 -0.00234 0.00000 0.01074 0.01092 0.00536 D13 2.64093 -0.00255 0.00000 0.04319 0.04378 2.68471 D14 -0.09471 0.00431 0.00000 0.06226 0.06303 -0.03168 D15 0.09343 -0.00495 0.00000 -0.07113 -0.07176 0.02168 D16 -2.64221 0.00192 0.00000 -0.05206 -0.05251 -2.69472 Item Value Threshold Converged? Maximum Force 0.006125 0.000450 NO RMS Force 0.002566 0.000300 NO Maximum Displacement 0.085550 0.001800 NO RMS Displacement 0.035649 0.001200 NO Predicted change in Energy=-5.376794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407678 -1.421775 0.519393 2 1 0 0.111269 -1.049537 1.512727 3 1 0 0.285482 -2.503506 0.373654 4 6 0 1.268726 -0.699770 -0.287256 5 1 0 1.866379 -1.222829 -1.051785 6 6 0 1.251854 0.691507 -0.285722 7 1 0 1.838346 1.232378 -1.045935 8 6 0 0.359048 1.391127 0.510950 9 1 0 0.086012 1.020338 1.511302 10 1 0 0.242858 2.475975 0.371696 11 6 0 -1.456347 0.708509 -0.260605 12 6 0 -1.464923 -0.677203 -0.252721 13 1 0 -2.016705 1.260415 0.509964 14 1 0 -1.309137 1.247955 -1.208225 15 1 0 -1.304770 -1.235165 -1.186724 16 1 0 -2.003852 -1.221863 0.536533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101424 0.000000 3 H 1.098323 1.855227 0.000000 4 C 1.383248 2.168405 2.158017 0.000000 5 H 2.153133 3.112421 2.484199 1.102400 0.000000 6 C 2.413878 2.750743 3.402464 1.391380 2.151552 7 H 3.397292 3.838839 4.287593 2.152500 2.455374 8 C 2.813335 2.649866 3.897747 2.415884 3.398081 9 H 2.655423 2.070029 3.708303 2.755430 3.843295 10 H 3.904029 3.707897 4.979664 3.401761 4.282904 11 C 2.936171 2.948365 3.708544 3.067570 3.923843 12 C 2.158051 2.395792 2.606079 2.733960 3.468974 13 H 3.615504 3.296920 4.414267 3.907933 4.866610 14 H 3.613804 3.834006 4.372484 3.359642 4.026555 15 H 2.424487 3.053958 2.563663 2.778232 3.174042 16 H 2.419864 2.335892 2.628724 3.414817 4.183472 6 7 8 9 10 6 C 0.000000 7 H 1.102015 0.000000 8 C 1.386095 2.153466 0.000000 9 H 2.167168 3.107266 1.101243 0.000000 10 H 2.152812 2.470181 1.099904 1.855312 0.000000 11 C 2.708372 3.427271 2.087325 2.369761 2.532003 12 C 3.042258 3.897085 2.861476 2.898072 3.639909 13 H 3.411781 4.157286 2.379346 2.341310 2.569499 14 H 2.778367 3.151703 2.399772 3.064977 2.532365 15 H 3.325687 3.998470 3.542287 3.781655 4.312352 16 H 3.864805 4.825971 3.523020 3.216392 4.329998 11 12 13 14 15 11 C 0.000000 12 C 1.385761 0.000000 13 H 1.101080 2.154185 0.000000 14 H 1.100298 2.154876 1.858220 0.000000 15 H 2.158365 1.099697 3.100568 2.483217 0.000000 16 H 2.159057 1.100010 2.482454 3.102711 1.859706 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.660730 -1.327207 0.507183 2 1 0 0.306484 -1.021835 1.504376 3 1 0 0.735677 -2.412124 0.353395 4 6 0 1.373084 -0.455545 -0.296641 5 1 0 2.051964 -0.856327 -1.067213 6 6 0 1.104663 0.909641 -0.284171 7 1 0 1.580004 1.553130 -1.042069 8 6 0 0.103700 1.430398 0.520902 9 1 0 -0.093032 1.009221 1.519222 10 1 0 -0.207590 2.477245 0.390522 11 6 0 -1.561733 0.435890 -0.249951 12 6 0 -1.319301 -0.928497 -0.252876 13 1 0 -2.209126 0.871750 0.526763 14 1 0 -1.519030 0.999779 -1.193806 15 1 0 -1.065164 -1.441607 -1.191740 16 1 0 -1.747045 -1.567309 0.533875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4067213 3.8236682 2.4522747 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9371747031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) Virtual (A) (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: 17 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= 0.734D+00 DiagD=T ESCF= 103.360681 Diff= 0.990D+02 RMSDP= 0.243D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= 20.705750 Diff=-0.827D+02 RMSDP= 0.468D-01. It= 3 PL= 0.274D-01 DiagD=F ESCF= 6.178842 Diff=-0.145D+02 RMSDP= 0.401D-01. It= 4 PL= 0.837D-02 DiagD=F ESCF= -0.279014 Diff=-0.646D+01 RMSDP= 0.611D-02. It= 5 PL= 0.531D-02 DiagD=F ESCF= 3.109348 Diff= 0.339D+01 RMSDP= 0.301D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.060263 Diff=-0.491D-01 RMSDP= 0.188D-02. It= 7 PL= 0.111D-02 DiagD=F ESCF= 3.045601 Diff=-0.147D-01 RMSDP= 0.716D-03. It= 8 PL= 0.646D-03 DiagD=F ESCF= 3.047128 Diff= 0.153D-02 RMSDP= 0.497D-03. 3-point extrapolation. It= 9 PL= 0.414D-03 DiagD=F ESCF= 3.045984 Diff=-0.114D-02 RMSDP= 0.104D-02. It= 10 PL= 0.148D-02 DiagD=F ESCF= 3.044939 Diff=-0.104D-02 RMSDP= 0.528D-03. It= 11 PL= 0.464D-03 DiagD=F ESCF= 3.046928 Diff= 0.199D-02 RMSDP= 0.483D-03. It= 12 PL= 0.356D-03 DiagD=F ESCF= 3.045875 Diff=-0.105D-02 RMSDP= 0.863D-03. It= 13 PL= 0.114D-03 DiagD=F ESCF= 3.043546 Diff=-0.233D-02 RMSDP= 0.172D-03. It= 14 PL= 0.106D-03 DiagD=F ESCF= 3.044680 Diff= 0.113D-02 RMSDP= 0.890D-04. It= 15 PL= 0.488D-04 DiagD=F ESCF= 3.044642 Diff=-0.381D-04 RMSDP= 0.114D-03. It= 16 PL= 0.242D-04 DiagD=F ESCF= 3.044595 Diff=-0.467D-04 RMSDP= 0.391D-04. 4-point extrapolation. It= 17 PL= 0.198D-04 DiagD=F ESCF= 3.044605 Diff= 0.948D-05 RMSDP= 0.257D-04. It= 18 PL= 0.240D-04 DiagD=F ESCF= 3.044598 Diff=-0.647D-05 RMSDP= 0.105D-03. It= 19 PL= 0.882D-05 DiagD=F ESCF= 3.044567 Diff=-0.309D-04 RMSDP= 0.844D-05. It= 20 PL= 0.168D-04 DiagD=F ESCF= 3.044599 Diff= 0.322D-04 RMSDP= 0.132D-04. It= 21 PL= 0.487D-05 DiagD=F ESCF= 3.044599 Diff=-0.758D-06 RMSDP= 0.143D-04. 3-point extrapolation. It= 22 PL= 0.292D-05 DiagD=F ESCF= 3.044598 Diff=-0.743D-06 RMSDP= 0.589D-05. It= 23 PL= 0.434D-05 DiagD=F ESCF= 3.044598 Diff= 0.121D-07 RMSDP= 0.315D-05. It= 24 PL= 0.150D-05 DiagD=F ESCF= 3.044598 Diff=-0.661D-07 RMSDP= 0.307D-05. It= 25 PL= 0.700D-06 DiagD=F ESCF= 3.044598 Diff=-0.361D-07 RMSDP= 0.130D-05. 4-point extrapolation. It= 26 PL= 0.634D-06 DiagD=F ESCF= 3.044598 Diff= 0.194D-08 RMSDP= 0.894D-06. It= 27 PL= 0.975D-06 DiagD=F ESCF= 3.044598 Diff=-0.143D-07 RMSDP= 0.387D-05. It= 28 PL= 0.336D-06 DiagD=F ESCF= 3.044598 Diff=-0.388D-07 RMSDP= 0.431D-06. It= 29 PL= 0.673D-06 DiagD=F ESCF= 3.044598 Diff= 0.482D-07 RMSDP= 0.589D-06. It= 30 PL= 0.207D-06 DiagD=F ESCF= 3.044598 Diff=-0.151D-08 RMSDP= 0.677D-06. 3-point extrapolation. It= 31 PL= 0.125D-06 DiagD=F ESCF= 3.044598 Diff=-0.164D-08 RMSDP= 0.260D-06. It= 32 PL= 0.177D-06 DiagD=F ESCF= 3.044598 Diff= 0.202D-09 RMSDP= 0.140D-06. It= 33 PL= 0.627D-07 DiagD=F ESCF= 3.044598 Diff=-0.197D-09 RMSDP= 0.148D-06. It= 34 PL= 0.372D-07 DiagD=F ESCF= 3.044598 Diff=-0.737D-10 RMSDP= 0.576D-07. Energy= 0.111889099488 NIter= 35. Dipole moment= -0.213587 -0.031184 0.049311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003466442 0.001419393 -0.001873074 2 1 -0.000288349 -0.000646725 -0.000973220 3 1 0.000517191 0.000205997 0.000134970 4 6 -0.000460288 -0.006103350 0.001030549 5 1 -0.000410360 0.000276595 -0.000009660 6 6 -0.000487534 0.005602160 0.000132336 7 1 -0.000164557 -0.000407914 -0.000049780 8 6 -0.000287552 0.001376605 -0.001290997 9 1 -0.000565663 0.000341884 -0.000194662 10 1 0.000269229 -0.000143684 0.000596217 11 6 0.001347924 -0.002308271 0.000928724 12 6 0.002779715 -0.000133192 0.001020732 13 1 0.000260315 0.000061507 -0.000054167 14 1 0.000249202 -0.000019521 0.000212724 15 1 0.000140343 0.000237255 0.000640796 16 1 0.000566826 0.000241262 -0.000251487 ------------------------------------------------------------------- Cartesian Forces: Max 0.006103350 RMS 0.001530213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005497259 RMS 0.000978930 Search for a saddle point. Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.08263 0.00260 0.01908 0.02170 0.02213 Eigenvalues --- 0.02249 0.02262 0.02319 0.02351 0.02389 Eigenvalues --- 0.02468 0.02485 0.02601 0.02624 0.02721 Eigenvalues --- 0.07637 0.10355 0.14880 0.14943 0.15067 Eigenvalues --- 0.15731 0.15775 0.15893 0.15903 0.16000 Eigenvalues --- 0.16229 0.16414 0.21538 0.30970 0.31646 Eigenvalues --- 0.32047 0.32479 0.33214 0.33354 0.33495 Eigenvalues --- 0.33511 0.33670 0.34348 0.44526 0.45421 Eigenvalues --- 0.46407 0.479021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01741 -0.01929 -0.13219 0.37336 0.07993 R6 R7 R8 R9 R10 1 0.08072 0.08538 0.18579 0.00370 0.12154 R11 R12 R13 R14 R15 1 0.14373 0.00487 -0.12388 0.13891 -0.00810 R16 R17 R18 R19 R20 1 -0.02916 0.43127 0.08715 0.07968 0.09781 R21 R22 R23 R24 R25 1 0.22572 -0.15853 -0.01116 -0.00980 -0.01610 R26 A1 A2 A3 A4 1 -0.01433 -0.00026 0.05494 0.04031 -0.01247 A5 A6 A7 A8 A9 1 0.05190 -0.04073 -0.04159 0.04102 -0.00024 A10 A11 A12 A13 A14 1 0.05678 0.07924 -0.00163 0.06556 0.05983 A15 A16 A17 A18 D1 1 -0.00137 0.06136 0.05620 -0.00615 0.20756 D2 D3 D4 D5 D6 1 0.19447 -0.08224 -0.09533 0.01372 0.00820 D7 D8 D9 D10 D11 1 0.00326 -0.00226 -0.20812 0.13371 -0.21775 D12 D13 D14 D15 D16 1 0.12408 0.29288 -0.00517 0.00360 -0.29444 RFO step: Lambda0=4.660248912D-08 Lambda=-6.69422251D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.932 Iteration 1 RMS(Cart)= 0.03231321 RMS(Int)= 0.00059515 Iteration 2 RMS(Cart)= 0.00042638 RMS(Int)= 0.00024959 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00024959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08139 -0.00045 0.00000 -0.00086 -0.00080 2.08059 R2 2.07553 -0.00032 0.00000 0.00282 0.00282 2.07835 R3 2.61396 -0.00049 0.00000 0.00720 0.00725 2.62121 R4 4.07812 -0.00115 0.00000 -0.12780 -0.12806 3.95006 R5 4.58162 -0.00052 0.00000 -0.06046 -0.06023 4.52138 R6 4.57288 -0.00064 0.00000 -0.08043 -0.08029 4.49259 R7 4.52739 -0.00130 0.00000 -0.06295 -0.06308 4.46431 R8 4.92478 0.00006 0.00000 -0.10449 -0.10448 4.82030 R9 2.08323 -0.00035 0.00000 -0.00113 -0.00113 2.08210 R10 2.62933 0.00550 0.00000 0.00252 0.00260 2.63192 R11 5.16644 -0.00087 0.00000 -0.05545 -0.05544 5.11099 R12 2.08251 -0.00025 0.00000 0.00018 0.00018 2.08268 R13 2.61934 0.00020 0.00000 -0.00140 -0.00127 2.61807 R14 5.11808 -0.00122 0.00000 0.02850 0.02831 5.14639 R15 2.08105 0.00034 0.00000 0.00042 0.00044 2.08149 R16 2.07852 -0.00133 0.00000 -0.00378 -0.00371 2.07481 R17 3.94447 0.00065 0.00000 0.10580 0.10576 4.05023 R18 4.49631 -0.00086 0.00000 0.05226 0.05248 4.54879 R19 4.53491 -0.00103 0.00000 0.02785 0.02799 4.56290 R20 4.47820 -0.00103 0.00000 0.02387 0.02383 4.50203 R21 4.78479 0.00185 0.00000 0.11828 0.11816 4.90295 R22 2.61871 -0.00100 0.00000 0.00160 0.00153 2.62024 R23 2.08074 0.00027 0.00000 -0.00191 -0.00201 2.07873 R24 2.07926 0.00035 0.00000 -0.00081 -0.00088 2.07838 R25 2.07813 -0.00041 0.00000 0.00055 0.00044 2.07856 R26 2.07872 -0.00029 0.00000 0.00152 0.00146 2.08017 A1 2.00709 -0.00021 0.00000 -0.00135 -0.00204 2.00505 A2 2.11419 0.00057 0.00000 -0.00414 -0.00482 2.10937 A3 2.10128 -0.00067 0.00000 -0.01573 -0.01635 2.08493 A4 2.08776 -0.00045 0.00000 -0.00504 -0.00511 2.08264 A5 2.11033 0.00102 0.00000 0.00342 0.00351 2.11383 A6 2.07348 -0.00066 0.00000 -0.00044 -0.00054 2.07293 A7 2.07550 -0.00054 0.00000 -0.00375 -0.00378 2.07172 A8 2.10964 0.00019 0.00000 0.00276 0.00282 2.11247 A9 2.08468 0.00026 0.00000 0.00184 0.00179 2.08647 A10 2.10814 0.00015 0.00000 0.00658 0.00601 2.11415 A11 2.08645 0.00086 0.00000 0.01475 0.01413 2.10058 A12 2.00524 -0.00072 0.00000 0.00217 0.00157 2.00682 A13 2.08759 -0.00015 0.00000 0.00832 0.00809 2.09568 A14 2.08976 -0.00047 0.00000 0.00435 0.00406 2.09383 A15 2.00983 0.00016 0.00000 0.00735 0.00692 2.01675 A16 2.09627 -0.00004 0.00000 -0.00613 -0.00631 2.08997 A17 2.09698 -0.00024 0.00000 -0.00862 -0.00886 2.08812 A18 2.01475 0.00013 0.00000 -0.00145 -0.00183 2.01293 D1 2.71093 -0.00038 0.00000 -0.01325 -0.01324 2.69769 D2 -0.59585 -0.00104 0.00000 -0.02787 -0.02783 -0.62368 D3 -0.04535 0.00065 0.00000 0.05181 0.05166 0.00631 D4 2.93105 -0.00002 0.00000 0.03719 0.03708 2.96813 D5 -2.98115 0.00079 0.00000 0.02123 0.02118 -2.95996 D6 -0.01541 0.00022 0.00000 0.02696 0.02687 0.01145 D7 -0.00342 0.00015 0.00000 0.00629 0.00625 0.00283 D8 2.96231 -0.00042 0.00000 0.01203 0.01194 2.97425 D9 0.63107 0.00069 0.00000 -0.03574 -0.03579 0.59528 D10 -2.95946 0.00122 0.00000 0.02466 0.02468 -2.93478 D11 -2.68729 0.00004 0.00000 -0.03053 -0.03061 -2.71790 D12 0.00536 0.00057 0.00000 0.02987 0.02987 0.03523 D13 2.68471 -0.00069 0.00000 0.00907 0.00951 2.69422 D14 -0.03168 -0.00031 0.00000 0.05297 0.05300 0.02131 D15 0.02168 0.00033 0.00000 -0.03968 -0.03965 -0.01797 D16 -2.69472 0.00071 0.00000 0.00422 0.00383 -2.69088 Item Value Threshold Converged? Maximum Force 0.005497 0.000450 NO RMS Force 0.000979 0.000300 NO Maximum Displacement 0.078228 0.001800 NO RMS Displacement 0.032318 0.001200 NO Predicted change in Energy=-3.646478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366282 -1.399861 0.509385 2 1 0 0.084743 -1.032914 1.508527 3 1 0 0.266733 -2.486311 0.370440 4 6 0 1.252830 -0.688846 -0.285911 5 1 0 1.840254 -1.222998 -1.049834 6 6 0 1.261743 0.703879 -0.286063 7 1 0 1.854342 1.229288 -1.052494 8 6 0 0.393850 1.423820 0.518825 9 1 0 0.095513 1.050521 1.511243 10 1 0 0.270784 2.505178 0.373928 11 6 0 -1.461290 0.678113 -0.253234 12 6 0 -1.451562 -0.708418 -0.256535 13 1 0 -2.004895 1.223673 0.532190 14 1 0 -1.300695 1.230862 -1.190416 15 1 0 -1.299838 -1.250859 -1.201298 16 1 0 -2.006877 -1.258572 0.518496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100999 0.000000 3 H 1.099813 1.854919 0.000000 4 C 1.387085 2.168598 2.152687 0.000000 5 H 2.152914 3.108563 2.467612 1.101800 0.000000 6 C 2.420808 2.760858 3.405636 1.392754 2.151947 7 H 3.400913 3.848099 4.283797 2.151443 2.452327 8 C 2.823831 2.666571 3.915010 2.418431 3.399768 9 H 2.661091 2.083465 3.720205 2.755820 3.843452 10 H 3.908555 3.720219 4.991492 3.406111 4.288313 11 C 2.870467 2.902006 3.659045 3.039093 3.892169 12 C 2.090283 2.362409 2.550792 2.704622 3.424933 13 H 3.536372 3.226764 4.353210 3.865202 4.824330 14 H 3.548076 3.785290 4.325561 3.320226 3.988327 15 H 2.392612 3.050856 2.539852 2.769459 3.143866 16 H 2.377378 2.325071 2.588159 3.405487 4.154676 6 7 8 9 10 6 C 0.000000 7 H 1.102109 0.000000 8 C 1.385424 2.154048 0.000000 9 H 2.170383 3.114191 1.101477 0.000000 10 H 2.159228 2.483995 1.097942 1.854787 0.000000 11 C 2.723353 3.454854 2.143291 2.382374 2.594529 12 C 3.059000 3.913726 2.924580 2.934681 3.700157 13 H 3.407440 4.171926 2.407117 2.323842 2.616490 14 H 2.767970 3.158051 2.414585 3.046455 2.557460 15 H 3.349680 4.015236 3.602959 3.821157 4.365319 16 H 3.896461 4.854530 3.599821 3.276813 4.401642 11 12 13 14 15 11 C 0.000000 12 C 1.386570 0.000000 13 H 1.100015 2.158990 0.000000 14 H 1.099832 2.157708 1.861000 0.000000 15 H 2.155418 1.099927 3.102482 2.481746 0.000000 16 H 2.154990 1.100780 2.482283 3.101025 1.859477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.153780 1.437059 0.517071 2 1 0 0.067205 1.026451 1.514451 3 1 0 0.107965 2.497032 0.384648 4 6 0 -1.135124 0.871565 -0.283669 5 1 0 -1.633990 1.492064 -1.045296 6 6 0 -1.352889 -0.504034 -0.292005 7 1 0 -2.015832 -0.930293 -1.062365 8 6 0 -0.604698 -1.350528 0.509903 9 1 0 -0.256030 -1.031765 1.504927 10 1 0 -0.644929 -2.437284 0.358843 11 6 0 1.343104 -0.887314 -0.255075 12 6 0 1.541518 0.484977 -0.250255 13 1 0 1.796886 -1.512638 0.527923 14 1 0 1.103568 -1.404469 -1.195716 15 1 0 1.475082 1.049309 -1.192038 16 1 0 2.171292 0.941247 0.528796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3870044 3.8471495 2.4544735 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9639999753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) Virtual (A) (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: 17 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= 0.735D+00 DiagD=T ESCF= 103.376822 Diff= 0.990D+02 RMSDP= 0.243D+00. It= 2 PL= 0.550D-01 DiagD=T ESCF= 20.815111 Diff=-0.826D+02 RMSDP= 0.470D-01. It= 3 PL= 0.277D-01 DiagD=F ESCF= 6.193756 Diff=-0.146D+02 RMSDP= 0.393D-01. It= 4 PL= 0.110D-01 DiagD=F ESCF= -0.066895 Diff=-0.626D+01 RMSDP= 0.581D-02. It= 5 PL= 0.566D-02 DiagD=F ESCF= 3.096675 Diff= 0.316D+01 RMSDP= 0.281D-02. It= 6 PL= 0.180D-02 DiagD=F ESCF= 3.054136 Diff=-0.425D-01 RMSDP= 0.171D-02. It= 7 PL= 0.118D-02 DiagD=F ESCF= 3.041794 Diff=-0.123D-01 RMSDP= 0.675D-03. It= 8 PL= 0.689D-03 DiagD=F ESCF= 3.042718 Diff= 0.924D-03 RMSDP= 0.473D-03. 3-point extrapolation. It= 9 PL= 0.439D-03 DiagD=F ESCF= 3.041674 Diff=-0.104D-02 RMSDP= 0.999D-03. It= 10 PL= 0.155D-02 DiagD=F ESCF= 3.040744 Diff=-0.930D-03 RMSDP= 0.505D-03. It= 11 PL= 0.485D-03 DiagD=F ESCF= 3.042519 Diff= 0.177D-02 RMSDP= 0.458D-03. It= 12 PL= 0.371D-03 DiagD=F ESCF= 3.041567 Diff=-0.952D-03 RMSDP= 0.811D-03. It= 13 PL= 0.120D-03 DiagD=F ESCF= 3.039497 Diff=-0.207D-02 RMSDP= 0.165D-03. It= 14 PL= 0.104D-03 DiagD=F ESCF= 3.040487 Diff= 0.990D-03 RMSDP= 0.870D-04. It= 15 PL= 0.485D-04 DiagD=F ESCF= 3.040450 Diff=-0.364D-04 RMSDP= 0.111D-03. It= 16 PL= 0.233D-04 DiagD=F ESCF= 3.040406 Diff=-0.446D-04 RMSDP= 0.386D-04. 4-point extrapolation. It= 17 PL= 0.197D-04 DiagD=F ESCF= 3.040414 Diff= 0.875D-05 RMSDP= 0.255D-04. It= 18 PL= 0.231D-04 DiagD=F ESCF= 3.040408 Diff=-0.633D-05 RMSDP= 0.101D-03. It= 19 PL= 0.922D-05 DiagD=F ESCF= 3.040379 Diff=-0.289D-04 RMSDP= 0.768D-05. It= 20 PL= 0.172D-04 DiagD=F ESCF= 3.040409 Diff= 0.299D-04 RMSDP= 0.124D-04. It= 21 PL= 0.451D-05 DiagD=F ESCF= 3.040409 Diff=-0.663D-06 RMSDP= 0.132D-04. 3-point extrapolation. It= 22 PL= 0.258D-05 DiagD=F ESCF= 3.040408 Diff=-0.634D-06 RMSDP= 0.553D-05. It= 23 PL= 0.394D-05 DiagD=F ESCF= 3.040408 Diff=-0.114D-07 RMSDP= 0.296D-05. It= 24 PL= 0.140D-05 DiagD=F ESCF= 3.040408 Diff=-0.494D-07 RMSDP= 0.284D-05. It= 25 PL= 0.629D-06 DiagD=F ESCF= 3.040408 Diff=-0.311D-07 RMSDP= 0.122D-05. 4-point extrapolation. It= 26 PL= 0.596D-06 DiagD=F ESCF= 3.040408 Diff= 0.128D-08 RMSDP= 0.845D-06. It= 27 PL= 0.897D-06 DiagD=F ESCF= 3.040408 Diff=-0.134D-07 RMSDP= 0.359D-05. It= 28 PL= 0.327D-06 DiagD=F ESCF= 3.040408 Diff=-0.333D-07 RMSDP= 0.400D-06. It= 29 PL= 0.680D-06 DiagD=F ESCF= 3.040408 Diff= 0.421D-07 RMSDP= 0.548D-06. It= 30 PL= 0.175D-06 DiagD=F ESCF= 3.040408 Diff=-0.131D-08 RMSDP= 0.628D-06. 3-point extrapolation. It= 31 PL= 0.113D-06 DiagD=F ESCF= 3.040408 Diff=-0.140D-08 RMSDP= 0.243D-06. It= 32 PL= 0.163D-06 DiagD=F ESCF= 3.040408 Diff= 0.169D-09 RMSDP= 0.131D-06. It= 33 PL= 0.549D-07 DiagD=F ESCF= 3.040408 Diff=-0.176D-09 RMSDP= 0.134D-06. It= 34 PL= 0.352D-07 DiagD=F ESCF= 3.040408 Diff=-0.705D-10 RMSDP= 0.545D-07. Energy= 0.111735116415 NIter= 35. Dipole moment= 0.215093 -0.026666 0.048865 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039849 0.000714127 -0.001660885 2 1 -0.000022846 -0.000321847 0.000150706 3 1 -0.000362303 0.000366989 0.000276088 4 6 -0.000971963 -0.003280503 0.000638025 5 1 0.000148781 0.000287635 -0.000006790 6 6 -0.001610130 0.004056149 0.001749791 7 1 -0.000132587 -0.000160361 0.000120514 8 6 -0.002828967 -0.003463286 -0.002637681 9 1 0.000401661 0.000624502 -0.000625184 10 1 0.000569152 0.000066767 0.000038736 11 6 0.003272132 0.000325916 0.001033520 12 6 0.002283978 0.001268977 0.001168234 13 1 0.000075019 -0.000200886 -0.000422413 14 1 -0.000347030 -0.000175492 0.000515077 15 1 -0.000294171 -0.000036572 -0.000076046 16 1 -0.000220574 -0.000072115 -0.000261692 ------------------------------------------------------------------- Cartesian Forces: Max 0.004056149 RMS 0.001348445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002318984 RMS 0.000671731 Search for a saddle point. Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.07847 0.00632 0.01792 0.02171 0.02234 Eigenvalues --- 0.02241 0.02260 0.02325 0.02351 0.02396 Eigenvalues --- 0.02449 0.02517 0.02561 0.02622 0.02729 Eigenvalues --- 0.07905 0.10398 0.14884 0.14939 0.15094 Eigenvalues --- 0.15734 0.15819 0.15892 0.15906 0.16000 Eigenvalues --- 0.16271 0.16393 0.21627 0.30986 0.31646 Eigenvalues --- 0.32085 0.32479 0.33230 0.33346 0.33496 Eigenvalues --- 0.33515 0.33671 0.34414 0.44597 0.45397 Eigenvalues --- 0.46709 0.479351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01610 -0.02237 -0.13880 0.40245 0.08646 R6 R7 R8 R9 R10 1 0.08933 0.09030 0.21133 0.00369 0.13155 R11 R12 R13 R14 R15 1 0.14350 0.00354 -0.13589 0.13627 -0.01253 R16 R17 R18 R19 R20 1 -0.02736 0.40512 0.08190 0.07821 0.08999 R21 R22 R23 R24 R25 1 0.20864 -0.16564 -0.01328 -0.01294 -0.01584 R26 A1 A2 A3 A4 1 -0.01454 0.00113 0.06325 0.05568 -0.00783 A5 A6 A7 A8 A9 1 0.05137 -0.04514 -0.04443 0.04625 -0.00308 A10 A11 A12 A13 A14 1 0.05245 0.06213 -0.00834 0.05941 0.05684 A15 A16 A17 A18 D1 1 -0.00793 0.06499 0.06177 -0.00396 0.20825 D2 D3 D4 D5 D6 1 0.19318 -0.09669 -0.11175 0.01062 0.00162 D7 D8 D9 D10 D11 1 -0.00068 -0.00968 -0.19751 0.12194 -0.21050 D12 D13 D14 D15 D16 1 0.10895 0.28766 -0.00463 0.00252 -0.28977 RFO step: Lambda0=2.399708605D-05 Lambda=-2.24816196D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01679737 RMS(Int)= 0.00017412 Iteration 2 RMS(Cart)= 0.00016237 RMS(Int)= 0.00006390 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08059 0.00029 0.00000 -0.00052 -0.00055 2.08004 R2 2.07835 -0.00051 0.00000 -0.00211 -0.00209 2.07626 R3 2.62121 -0.00108 0.00000 -0.00575 -0.00572 2.61549 R4 3.95006 -0.00003 0.00000 0.05682 0.05681 4.00687 R5 4.52138 -0.00033 0.00000 0.01609 0.01608 4.53746 R6 4.49259 -0.00037 0.00000 0.02517 0.02522 4.51781 R7 4.46431 -0.00056 0.00000 0.00789 0.00795 4.47226 R8 4.82030 0.00024 0.00000 0.06422 0.06418 4.88448 R9 2.08210 -0.00006 0.00000 -0.00009 -0.00009 2.08201 R10 2.63192 0.00219 0.00000 0.00905 0.00906 2.64099 R11 5.11099 -0.00080 0.00000 0.01583 0.01579 5.12678 R12 2.08268 -0.00023 0.00000 -0.00087 -0.00087 2.08181 R13 2.61807 -0.00232 0.00000 -0.00324 -0.00322 2.61485 R14 5.14639 -0.00072 0.00000 -0.01775 -0.01775 5.12864 R15 2.08149 -0.00052 0.00000 -0.00160 -0.00155 2.07994 R16 2.07481 0.00033 0.00000 0.00046 0.00046 2.07526 R17 4.05023 -0.00145 0.00000 -0.04630 -0.04636 4.00388 R18 4.54879 -0.00015 0.00000 -0.03195 -0.03192 4.51687 R19 4.56290 -0.00014 0.00000 -0.02234 -0.02225 4.54065 R20 4.50203 -0.00083 0.00000 -0.02875 -0.02885 4.47318 R21 4.90295 -0.00057 0.00000 -0.03333 -0.03331 4.86964 R22 2.62024 -0.00112 0.00000 -0.00506 -0.00507 2.61516 R23 2.07873 -0.00037 0.00000 0.00012 0.00011 2.07884 R24 2.07838 -0.00051 0.00000 -0.00053 -0.00057 2.07781 R25 2.07856 0.00020 0.00000 -0.00092 -0.00091 2.07765 R26 2.08017 0.00014 0.00000 -0.00128 -0.00130 2.07887 A1 2.00505 -0.00051 0.00000 -0.00095 -0.00113 2.00392 A2 2.10937 -0.00007 0.00000 0.00600 0.00586 2.11523 A3 2.08493 0.00057 0.00000 0.00752 0.00734 2.09227 A4 2.08264 0.00062 0.00000 0.00015 0.00013 2.08277 A5 2.11383 -0.00053 0.00000 0.00531 0.00532 2.11915 A6 2.07293 -0.00014 0.00000 -0.00554 -0.00553 2.06740 A7 2.07172 -0.00021 0.00000 -0.00374 -0.00378 2.06795 A8 2.11247 0.00029 0.00000 0.00591 0.00593 2.11840 A9 2.08647 -0.00011 0.00000 -0.00338 -0.00339 2.08308 A10 2.11415 0.00024 0.00000 0.00059 0.00046 2.11460 A11 2.10058 -0.00092 0.00000 -0.00712 -0.00722 2.09336 A12 2.00682 0.00009 0.00000 -0.00232 -0.00244 2.00438 A13 2.09568 -0.00017 0.00000 -0.00233 -0.00235 2.09333 A14 2.09383 0.00008 0.00000 -0.00048 -0.00046 2.09337 A15 2.01675 -0.00011 0.00000 -0.00230 -0.00235 2.01440 A16 2.08997 -0.00026 0.00000 0.00336 0.00328 2.09324 A17 2.08812 -0.00011 0.00000 0.00444 0.00440 2.09252 A18 2.01293 -0.00006 0.00000 0.00081 0.00073 2.01365 D1 2.69769 -0.00038 0.00000 0.01709 0.01719 2.71488 D2 -0.62368 -0.00066 0.00000 0.01598 0.01605 -0.60763 D3 0.00631 -0.00023 0.00000 -0.01456 -0.01455 -0.00825 D4 2.96813 -0.00052 0.00000 -0.01568 -0.01569 2.95244 D5 -2.95996 0.00008 0.00000 -0.00336 -0.00330 -2.96326 D6 0.01145 -0.00016 0.00000 -0.01190 -0.01181 -0.00036 D7 0.00283 -0.00013 0.00000 -0.00391 -0.00387 -0.00104 D8 2.97425 -0.00037 0.00000 -0.01244 -0.01238 2.96187 D9 0.59528 0.00111 0.00000 0.01183 0.01189 0.60717 D10 -2.93478 -0.00069 0.00000 -0.01544 -0.01542 -2.95020 D11 -2.71790 0.00086 0.00000 0.00320 0.00328 -2.71462 D12 0.03523 -0.00095 0.00000 -0.02407 -0.02404 0.01119 D13 2.69422 -0.00078 0.00000 0.00026 0.00031 2.69454 D14 0.02131 0.00028 0.00000 -0.02051 -0.02051 0.00081 D15 -0.01797 -0.00022 0.00000 0.01434 0.01430 -0.00367 D16 -2.69088 0.00084 0.00000 -0.00642 -0.00652 -2.69741 Item Value Threshold Converged? Maximum Force 0.002319 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.049370 0.001800 NO RMS Displacement 0.016875 0.001200 NO Predicted change in Energy=-1.022384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384716 -1.420574 0.511185 2 1 0 0.085661 -1.059039 1.506886 3 1 0 0.282411 -2.504603 0.364291 4 6 0 1.258192 -0.696743 -0.281735 5 1 0 1.849729 -1.220021 -1.049929 6 6 0 1.254759 0.700803 -0.281384 7 1 0 1.844282 1.227844 -1.048401 8 6 0 0.377270 1.418868 0.511754 9 1 0 0.079928 1.053952 1.506675 10 1 0 0.266774 2.501640 0.365462 11 6 0 -1.459055 0.691380 -0.254935 12 6 0 -1.454619 -0.692495 -0.252109 13 1 0 -2.006230 1.240244 0.525776 14 1 0 -1.303618 1.238752 -1.195780 15 1 0 -1.299117 -1.242542 -1.191283 16 1 0 -1.999168 -1.240907 0.530776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100710 0.000000 3 H 1.098710 1.853075 0.000000 4 C 1.384057 2.169160 2.153568 0.000000 5 H 2.150247 3.110491 2.471165 1.101752 0.000000 6 C 2.425980 2.767986 3.411302 1.397550 2.152722 7 H 3.402464 3.853839 4.285592 2.152978 2.447871 8 C 2.839452 2.686140 3.927387 2.425172 3.401576 9 H 2.684618 2.112999 3.742907 2.766161 3.852190 10 H 3.926691 3.743539 5.006267 3.410488 4.284838 11 C 2.906334 2.924744 3.691944 3.051398 3.903014 12 C 2.120346 2.366618 2.584755 2.712976 3.439988 13 H 3.577259 3.259646 4.391792 3.880779 4.837785 14 H 3.582766 3.809770 4.354539 3.338336 4.001304 15 H 2.401122 3.038322 2.552223 2.768574 3.152098 16 H 2.390725 2.309194 2.613474 3.400982 4.160898 6 7 8 9 10 6 C 0.000000 7 H 1.101646 0.000000 8 C 1.383717 2.150046 0.000000 9 H 2.168432 3.109919 1.100656 0.000000 10 H 2.153495 2.471861 1.098183 1.852857 0.000000 11 C 2.713959 3.439392 2.118759 2.367106 2.576901 12 C 3.046779 3.899299 2.897785 2.915172 3.680636 13 H 3.402434 4.159884 2.390225 2.312774 2.604489 14 H 2.769622 3.151368 2.402811 3.041646 2.549214 15 H 3.335684 4.000523 3.576830 3.801924 4.346765 16 H 3.875291 4.833284 3.566822 3.246751 4.378181 11 12 13 14 15 11 C 0.000000 12 C 1.383885 0.000000 13 H 1.100073 2.155194 0.000000 14 H 1.099530 2.154769 1.859413 0.000000 15 H 2.154619 1.099445 3.100407 2.481302 0.000000 16 H 2.154714 1.100090 2.481166 3.100563 1.858914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.417489 -1.412204 0.508665 2 1 0 0.112392 -1.058090 1.505201 3 1 0 0.338774 -2.498108 0.361090 4 6 0 1.273376 -0.668738 -0.285267 5 1 0 1.874860 -1.178297 -1.054958 6 6 0 1.239217 0.728394 -0.283790 7 1 0 1.815595 1.268854 -1.051459 8 6 0 0.347615 1.426387 0.511523 9 1 0 0.060201 1.054264 1.506692 10 1 0 0.213068 2.506578 0.366301 11 6 0 -1.473680 0.659279 -0.252395 12 6 0 -1.438812 -0.724165 -0.250687 13 1 0 -2.031352 1.195385 0.529752 14 1 0 -1.332050 1.210653 -1.193084 15 1 0 -1.272985 -1.269945 -1.190583 16 1 0 -1.969728 -1.285014 0.532751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3630718 3.8573165 2.4466628 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9080631853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) Virtual (A) (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: 17 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= 0.732D+00 DiagD=T ESCF= 101.263468 Diff= 0.969D+02 RMSDP= 0.243D+00. It= 2 PL= 0.448D-01 DiagD=T ESCF= 20.159902 Diff=-0.811D+02 RMSDP= 0.459D-01. It= 3 PL= 0.262D-01 DiagD=F ESCF= 6.057849 Diff=-0.141D+02 RMSDP= 0.422D-01. It= 4 PL= 0.662D-02 DiagD=F ESCF= -0.882284 Diff=-0.694D+01 RMSDP= 0.702D-02. It= 5 PL= 0.546D-02 DiagD=F ESCF= 3.114885 Diff= 0.400D+01 RMSDP= 0.335D-02. It= 6 PL= 0.179D-02 DiagD=F ESCF= 3.051906 Diff=-0.630D-01 RMSDP= 0.179D-02. It= 7 PL= 0.666D-03 DiagD=F ESCF= 3.038009 Diff=-0.139D-01 RMSDP= 0.601D-03. It= 8 PL= 0.308D-03 DiagD=F ESCF= 3.040042 Diff= 0.203D-02 RMSDP= 0.410D-03. It= 9 PL= 0.201D-03 DiagD=F ESCF= 3.039262 Diff=-0.781D-03 RMSDP= 0.783D-03. It= 10 PL= 0.833D-04 DiagD=F ESCF= 3.037360 Diff=-0.190D-02 RMSDP= 0.137D-03. 4-point extrapolation. It= 11 PL= 0.487D-04 DiagD=F ESCF= 3.038362 Diff= 0.100D-02 RMSDP= 0.692D-04. It= 12 PL= 0.177D-04 DiagD=F ESCF= 3.038477 Diff= 0.115D-03 RMSDP= 0.829D-04. It= 13 PL= 0.125D-04 DiagD=F ESCF= 3.038314 Diff=-0.162D-03 RMSDP= 0.322D-04. It= 14 PL= 0.870D-05 DiagD=F ESCF= 3.038317 Diff= 0.215D-05 RMSDP= 0.222D-04. 3-point extrapolation. It= 15 PL= 0.611D-05 DiagD=F ESCF= 3.038314 Diff=-0.235D-05 RMSDP= 0.508D-04. It= 16 PL= 0.254D-04 DiagD=F ESCF= 3.038313 Diff=-0.163D-05 RMSDP= 0.239D-04. It= 17 PL= 0.864D-05 DiagD=F ESCF= 3.038316 Diff= 0.319D-05 RMSDP= 0.207D-04. It= 18 PL= 0.601D-05 DiagD=F ESCF= 3.038314 Diff=-0.197D-05 RMSDP= 0.437D-04. It= 19 PL= 0.497D-05 DiagD=F ESCF= 3.038308 Diff=-0.574D-05 RMSDP= 0.608D-05. 4-point extrapolation. It= 20 PL= 0.290D-05 DiagD=F ESCF= 3.038311 Diff= 0.339D-05 RMSDP= 0.269D-05. It= 21 PL= 0.709D-06 DiagD=F ESCF= 3.038312 Diff= 0.300D-06 RMSDP= 0.276D-05. It= 22 PL= 0.644D-06 DiagD=F ESCF= 3.038311 Diff=-0.361D-06 RMSDP= 0.134D-05. It= 23 PL= 0.382D-06 DiagD=F ESCF= 3.038311 Diff=-0.359D-08 RMSDP= 0.959D-06. 3-point extrapolation. It= 24 PL= 0.272D-06 DiagD=F ESCF= 3.038311 Diff=-0.438D-08 RMSDP= 0.227D-05. It= 25 PL= 0.110D-05 DiagD=F ESCF= 3.038311 Diff=-0.281D-08 RMSDP= 0.102D-05. It= 26 PL= 0.375D-06 DiagD=F ESCF= 3.038311 Diff= 0.556D-08 RMSDP= 0.885D-06. It= 27 PL= 0.254D-06 DiagD=F ESCF= 3.038311 Diff=-0.361D-08 RMSDP= 0.185D-05. It= 28 PL= 0.215D-06 DiagD=F ESCF= 3.038311 Diff=-0.103D-07 RMSDP= 0.263D-06. 4-point extrapolation. It= 29 PL= 0.130D-06 DiagD=F ESCF= 3.038311 Diff= 0.606D-08 RMSDP= 0.118D-06. It= 30 PL= 0.333D-07 DiagD=F ESCF= 3.038311 Diff= 0.547D-09 RMSDP= 0.119D-06. It= 31 PL= 0.329D-07 DiagD=F ESCF= 3.038311 Diff=-0.652D-09 RMSDP= 0.594D-07. Energy= 0.111658074451 NIter= 32. Dipole moment= -0.215051 -0.005141 0.048851 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001234552 0.002522828 -0.000964201 2 1 0.000108435 0.000056873 -0.000016744 3 1 -0.000323047 0.000073687 -0.000099074 4 6 -0.001591193 -0.000294699 0.001122545 5 1 0.000233390 0.000226664 -0.000127005 6 6 -0.001377861 0.000008252 0.000985181 7 1 0.000244256 -0.000230669 -0.000196898 8 6 0.000750243 -0.002288220 -0.000823057 9 1 0.000066942 -0.000046330 0.000064307 10 1 -0.000089360 0.000355938 -0.000030685 11 6 0.000911681 -0.000739377 0.000223546 12 6 0.000094255 0.000397978 -0.000008693 13 1 -0.000086315 0.000097006 -0.000088796 14 1 -0.000103789 0.000101137 0.000036833 15 1 -0.000018738 -0.000119621 -0.000039140 16 1 -0.000053452 -0.000121447 -0.000038119 ------------------------------------------------------------------- Cartesian Forces: Max 0.002522828 RMS 0.000711148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002416473 RMS 0.000586714 Search for a saddle point. Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.08151 0.00504 0.01669 0.02168 0.02217 Eigenvalues --- 0.02235 0.02252 0.02327 0.02351 0.02391 Eigenvalues --- 0.02470 0.02507 0.02569 0.02641 0.02674 Eigenvalues --- 0.08471 0.10822 0.14892 0.14942 0.15081 Eigenvalues --- 0.15765 0.15814 0.15881 0.15895 0.16000 Eigenvalues --- 0.16298 0.16431 0.21653 0.31017 0.31667 Eigenvalues --- 0.32084 0.32496 0.33262 0.33354 0.33497 Eigenvalues --- 0.33518 0.33671 0.34437 0.44808 0.45455 Eigenvalues --- 0.46535 0.483431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01881 -0.01731 -0.16250 0.40301 0.09483 R6 R7 R8 R9 R10 1 0.09965 0.09771 0.19315 0.00495 0.11189 R11 R12 R13 R14 R15 1 0.14960 0.00545 -0.15165 0.12690 -0.01277 R16 R17 R18 R19 R20 1 -0.02065 0.39177 0.07696 0.07046 0.08850 R21 R22 R23 R24 R25 1 0.18993 -0.17131 -0.01330 -0.01280 -0.01645 R26 A1 A2 A3 A4 1 -0.01553 -0.00029 0.05940 0.05159 0.00895 A5 A6 A7 A8 A9 1 0.03231 -0.04177 -0.04246 0.02705 0.01480 A10 A11 A12 A13 A14 1 0.05364 0.06386 -0.00589 0.06274 0.05968 A15 A16 A17 A18 D1 1 -0.01069 0.06781 0.06523 -0.00920 0.22003 D2 D3 D4 D5 D6 1 0.21237 -0.08746 -0.09513 0.00283 0.00023 D7 D8 D9 D10 D11 1 0.00025 -0.00235 -0.20793 0.10308 -0.21627 D12 D13 D14 D15 D16 1 0.09475 0.29580 -0.01473 0.01295 -0.29758 RFO step: Lambda0=5.736032344D-07 Lambda=-9.04298128D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01128957 RMS(Int)= 0.00006320 Iteration 2 RMS(Cart)= 0.00006748 RMS(Int)= 0.00001399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08004 -0.00010 0.00000 -0.00086 -0.00085 2.07919 R2 2.07626 0.00066 0.00000 0.00033 0.00031 2.07657 R3 2.61549 -0.00242 0.00000 -0.00608 -0.00607 2.60942 R4 4.00687 -0.00029 0.00000 0.01091 0.01090 4.01778 R5 4.53746 0.00037 0.00000 0.00913 0.00914 4.54661 R6 4.51781 0.00035 0.00000 0.01182 0.01183 4.52965 R7 4.47226 0.00017 0.00000 0.00708 0.00706 4.47932 R8 4.88448 -0.00116 0.00000 0.00221 0.00223 4.88671 R9 2.08201 0.00011 0.00000 0.00028 0.00028 2.08229 R10 2.64099 -0.00175 0.00000 -0.00533 -0.00534 2.63565 R11 5.12678 0.00007 0.00000 0.00376 0.00373 5.13052 R12 2.08181 0.00016 0.00000 0.00036 0.00036 2.08217 R13 2.61485 -0.00186 0.00000 -0.00205 -0.00204 2.61280 R14 5.12864 -0.00018 0.00000 -0.01557 -0.01558 5.11306 R15 2.07994 0.00000 0.00000 0.00015 0.00015 2.08009 R16 2.07526 0.00071 0.00000 0.00201 0.00200 2.07726 R17 4.00388 -0.00023 0.00000 -0.02021 -0.02021 3.98366 R18 4.51687 0.00015 0.00000 -0.01083 -0.01082 4.50605 R19 4.54065 0.00005 0.00000 -0.01264 -0.01264 4.52802 R20 4.47318 0.00013 0.00000 -0.00740 -0.00741 4.46578 R21 4.86964 -0.00058 0.00000 -0.01676 -0.01674 4.85289 R22 2.61516 -0.00099 0.00000 0.00009 0.00010 2.61527 R23 2.07884 -0.00004 0.00000 0.00036 0.00036 2.07919 R24 2.07781 -0.00002 0.00000 0.00031 0.00031 2.07812 R25 2.07765 -0.00008 0.00000 -0.00024 -0.00024 2.07741 R26 2.07887 -0.00010 0.00000 -0.00039 -0.00040 2.07847 A1 2.00392 0.00011 0.00000 0.00089 0.00088 2.00480 A2 2.11523 -0.00007 0.00000 0.00035 0.00033 2.11556 A3 2.09227 -0.00021 0.00000 0.00145 0.00145 2.09372 A4 2.08277 0.00070 0.00000 0.00617 0.00618 2.08896 A5 2.11915 -0.00076 0.00000 -0.00731 -0.00735 2.11180 A6 2.06740 0.00010 0.00000 0.00145 0.00146 2.06886 A7 2.06795 0.00007 0.00000 0.00090 0.00091 2.06886 A8 2.11840 -0.00080 0.00000 -0.00692 -0.00695 2.11144 A9 2.08308 0.00076 0.00000 0.00601 0.00602 2.08910 A10 2.11460 -0.00004 0.00000 -0.00122 -0.00123 2.11337 A11 2.09336 -0.00015 0.00000 -0.00105 -0.00106 2.09231 A12 2.00438 0.00006 0.00000 -0.00066 -0.00067 2.00371 A13 2.09333 0.00013 0.00000 -0.00077 -0.00078 2.09255 A14 2.09337 0.00010 0.00000 -0.00072 -0.00073 2.09264 A15 2.01440 -0.00020 0.00000 -0.00219 -0.00221 2.01220 A16 2.09324 0.00023 0.00000 0.00225 0.00223 2.09547 A17 2.09252 0.00025 0.00000 0.00257 0.00255 2.09507 A18 2.01365 -0.00025 0.00000 0.00010 0.00007 2.01372 D1 2.71488 -0.00007 0.00000 0.00997 0.00996 2.72484 D2 -0.60763 0.00021 0.00000 0.01209 0.01207 -0.59556 D3 -0.00825 0.00039 0.00000 0.00228 0.00227 -0.00598 D4 2.95244 0.00067 0.00000 0.00439 0.00437 2.95681 D5 -2.96326 -0.00028 0.00000 -0.00317 -0.00317 -2.96643 D6 -0.00036 0.00002 0.00000 -0.00263 -0.00264 -0.00299 D7 -0.00104 0.00006 0.00000 -0.00059 -0.00060 -0.00164 D8 2.96187 0.00035 0.00000 -0.00005 -0.00007 2.96180 D9 0.60717 -0.00015 0.00000 -0.00290 -0.00290 0.60428 D10 -2.95020 -0.00050 0.00000 -0.01126 -0.01124 -2.96144 D11 -2.71462 0.00007 0.00000 -0.00288 -0.00289 -2.71751 D12 0.01119 -0.00027 0.00000 -0.01124 -0.01124 -0.00005 D13 2.69454 0.00030 0.00000 0.00092 0.00095 2.69548 D14 0.00081 -0.00023 0.00000 -0.01151 -0.01152 -0.01071 D15 -0.00367 0.00028 0.00000 0.01087 0.01088 0.00721 D16 -2.69741 -0.00025 0.00000 -0.00156 -0.00158 -2.69898 Item Value Threshold Converged? Maximum Force 0.002416 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.040563 0.001800 NO RMS Displacement 0.011310 0.001200 NO Predicted change in Energy=-4.491717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388673 -1.410536 0.515663 2 1 0 0.089258 -1.037574 1.506530 3 1 0 0.283065 -2.495771 0.379131 4 6 0 1.257273 -0.695994 -0.285393 5 1 0 1.845700 -1.220106 -1.055614 6 6 0 1.251757 0.698721 -0.285447 7 1 0 1.837246 1.227384 -1.054705 8 6 0 0.373812 1.406915 0.514151 9 1 0 0.082074 1.033242 1.507565 10 1 0 0.263991 2.492299 0.379203 11 6 0 -1.453789 0.692059 -0.255776 12 6 0 -1.457517 -0.691876 -0.256013 13 1 0 -2.004949 1.241785 0.521785 14 1 0 -1.296073 1.239972 -1.196118 15 1 0 -1.296305 -1.242833 -1.193539 16 1 0 -2.002298 -1.241128 0.525824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100258 0.000000 3 H 1.098876 1.853356 0.000000 4 C 1.380843 2.166085 2.151713 0.000000 5 H 2.151303 3.111750 2.475407 1.101898 0.000000 6 C 2.415710 2.752691 3.403646 1.394726 2.151238 7 H 3.394561 3.839977 4.281734 2.151184 2.447505 8 C 2.817491 2.653548 3.906075 2.417024 3.395859 9 H 2.655169 2.070829 3.710484 2.754279 3.841594 10 H 3.907210 3.709637 4.988106 3.404925 4.282810 11 C 2.900119 2.911760 3.685379 3.045887 3.896504 12 C 2.126117 2.370354 2.585936 2.714952 3.439423 13 H 3.572712 3.248216 4.384595 3.879255 4.834934 14 H 3.576836 3.796139 4.350960 3.331210 3.992802 15 H 2.405961 3.041758 2.556863 2.764873 3.145113 16 H 2.396986 2.319014 2.611231 3.402947 4.160346 6 7 8 9 10 6 C 0.000000 7 H 1.101835 0.000000 8 C 1.382636 2.152946 0.000000 9 H 2.166784 3.111840 1.100734 0.000000 10 H 2.152757 2.476133 1.099241 1.853414 0.000000 11 C 2.705717 3.428669 2.108064 2.363187 2.568040 12 C 3.045454 3.895758 2.889956 2.908020 3.675059 13 H 3.398922 4.153070 2.384498 2.317524 2.594649 14 H 2.759296 3.136534 2.396123 3.041699 2.546323 15 H 3.329697 3.992542 3.567445 3.791624 4.342724 16 H 3.874280 4.830499 3.557832 3.237465 4.369902 11 12 13 14 15 11 C 0.000000 12 C 1.383940 0.000000 13 H 1.100262 2.154924 0.000000 14 H 1.099694 2.154506 1.858413 0.000000 15 H 2.155924 1.099317 3.101264 2.482806 0.000000 16 H 2.156147 1.099879 2.482917 3.101563 1.858666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.437714 -1.397019 0.513281 2 1 0 0.128147 -1.035268 1.505184 3 1 0 0.368272 -2.485054 0.375853 4 6 0 1.280080 -0.652965 -0.288923 5 1 0 1.884055 -1.156297 -1.060966 6 6 0 1.227776 0.740779 -0.287517 7 1 0 1.793498 1.289529 -1.057499 8 6 0 0.328337 1.418348 0.514725 9 1 0 0.051497 1.034140 1.508384 10 1 0 0.181866 2.499566 0.381143 11 6 0 -1.475951 0.643319 -0.251962 12 6 0 -1.433248 -0.739961 -0.253627 13 1 0 -2.043523 1.173494 0.527367 14 1 0 -1.338785 1.197121 -1.192076 15 1 0 -1.255716 -1.284295 -1.192073 16 1 0 -1.957566 -1.307935 0.528824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3919079 3.8585182 2.4611981 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0992406866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) Virtual (A) (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: 17 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= 0.694D+00 DiagD=T ESCF= 8.789204 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.428451 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071755 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.026806 Diff=-0.449D-01 RMSDP= 0.243D-03. It= 5 PL= 0.564D-03 DiagD=F ESCF= 3.038585 Diff= 0.118D-01 RMSDP= 0.128D-03. It= 6 PL= 0.248D-03 DiagD=F ESCF= 3.038485 Diff=-0.997D-04 RMSDP= 0.143D-03. It= 7 PL= 0.620D-04 DiagD=F ESCF= 3.038403 Diff=-0.825D-04 RMSDP= 0.384D-04. It= 8 PL= 0.345D-04 DiagD=F ESCF= 3.038426 Diff= 0.232D-04 RMSDP= 0.290D-04. 3-point extrapolation. It= 9 PL= 0.204D-04 DiagD=F ESCF= 3.038422 Diff=-0.416D-05 RMSDP= 0.545D-04. It= 10 PL= 0.661D-04 DiagD=F ESCF= 3.038417 Diff=-0.435D-05 RMSDP= 0.371D-04. It= 11 PL= 0.254D-04 DiagD=F ESCF= 3.038425 Diff= 0.784D-05 RMSDP= 0.280D-04. It= 12 PL= 0.158D-04 DiagD=F ESCF= 3.038421 Diff=-0.387D-05 RMSDP= 0.577D-04. 3-point extrapolation. It= 13 PL= 0.246D-05 DiagD=F ESCF= 3.038411 Diff=-0.105D-04 RMSDP= 0.709D-05. It= 14 PL= 0.201D-05 DiagD=F ESCF= 3.038417 Diff= 0.647D-05 RMSDP= 0.517D-05. It= 15 PL= 0.135D-05 DiagD=F ESCF= 3.038416 Diff=-0.945D-06 RMSDP= 0.109D-04. It= 16 PL= 0.656D-06 DiagD=F ESCF= 3.038416 Diff=-0.374D-06 RMSDP= 0.126D-05. 4-point extrapolation. It= 17 PL= 0.439D-06 DiagD=F ESCF= 3.038416 Diff= 0.207D-06 RMSDP= 0.961D-06. It= 18 PL= 0.420D-06 DiagD=F ESCF= 3.038416 Diff= 0.131D-07 RMSDP= 0.662D-06. It= 19 PL= 0.202D-06 DiagD=F ESCF= 3.038416 Diff=-0.209D-07 RMSDP= 0.502D-06. It= 20 PL= 0.150D-06 DiagD=F ESCF= 3.038416 Diff=-0.124D-08 RMSDP= 0.380D-06. 3-point extrapolation. It= 21 PL= 0.119D-06 DiagD=F ESCF= 3.038416 Diff=-0.719D-09 RMSDP= 0.104D-05. It= 22 PL= 0.489D-06 DiagD=F ESCF= 3.038416 Diff=-0.275D-09 RMSDP= 0.434D-06. It= 23 PL= 0.131D-06 DiagD=F ESCF= 3.038416 Diff= 0.552D-09 RMSDP= 0.327D-06. It= 24 PL= 0.101D-06 DiagD=F ESCF= 3.038416 Diff=-0.518D-09 RMSDP= 0.968D-06. It= 25 PL= 0.449D-07 DiagD=F ESCF= 3.038416 Diff=-0.267D-08 RMSDP= 0.192D-07. Energy= 0.111661927430 NIter= 26. Dipole moment= -0.215077 -0.004606 0.050000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001766951 -0.001484466 0.000252014 2 1 -0.000037728 -0.000341808 0.000426267 3 1 -0.000273846 0.000065439 0.000069398 4 6 0.000947048 -0.001649339 -0.001098854 5 1 0.000141896 -0.000016515 0.000095162 6 6 0.000447504 0.002342147 -0.000585197 7 1 0.000055881 0.000062912 0.000137956 8 6 -0.000351830 0.000952772 -0.000001903 9 1 0.000075069 0.000371858 0.000340687 10 1 -0.000180726 -0.000168055 0.000056219 11 6 0.000167767 -0.000255316 -0.000009495 12 6 0.001374644 0.000072659 0.000542467 13 1 -0.000167449 0.000048605 -0.000009896 14 1 -0.000202038 0.000049941 -0.000119273 15 1 -0.000139269 -0.000019941 -0.000053999 16 1 -0.000089973 -0.000030894 -0.000041554 ------------------------------------------------------------------- Cartesian Forces: Max 0.002342147 RMS 0.000652586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003183767 RMS 0.000626115 Search for a saddle point. Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 Eigenvalues --- -0.07989 -0.01546 0.01651 0.02167 0.02210 Eigenvalues --- 0.02240 0.02254 0.02332 0.02352 0.02388 Eigenvalues --- 0.02456 0.02506 0.02542 0.02641 0.02691 Eigenvalues --- 0.08843 0.12116 0.14903 0.14933 0.15085 Eigenvalues --- 0.15746 0.15765 0.15890 0.15988 0.16007 Eigenvalues --- 0.16408 0.16727 0.21731 0.31034 0.31657 Eigenvalues --- 0.32072 0.32482 0.33332 0.33398 0.33498 Eigenvalues --- 0.33517 0.33671 0.34481 0.45181 0.45777 Eigenvalues --- 0.46152 0.519751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01574 -0.01747 -0.14782 0.39149 0.08604 R6 R7 R8 R9 R10 1 0.08813 0.09438 0.19170 0.00512 0.12870 R11 R12 R13 R14 R15 1 0.14102 0.00546 -0.14580 0.14016 -0.01094 R16 R17 R18 R19 R20 1 -0.02368 0.41363 0.08932 0.08674 0.10051 R21 R22 R23 R24 R25 1 0.20150 -0.17177 -0.01249 -0.01208 -0.01526 R26 A1 A2 A3 A4 1 -0.01403 -0.00513 0.06093 0.05126 0.00161 A5 A6 A7 A8 A9 1 0.04418 -0.04680 -0.04595 0.03704 0.00814 A10 A11 A12 A13 A14 1 0.05802 0.06911 -0.00811 0.06410 0.06137 A15 A16 A17 A18 D1 1 -0.00923 0.06324 0.06015 -0.01143 0.20516 D2 D3 D4 D5 D6 1 0.19377 -0.09743 -0.10882 0.00727 0.00298 D7 D8 D9 D10 D11 1 0.00072 -0.00357 -0.19967 0.12392 -0.20942 D12 D13 D14 D15 D16 1 0.11418 0.28791 -0.00213 0.00047 -0.28956 RFO step: Lambda0=2.401124030D-06 Lambda=-1.54621408D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.004 Iteration 1 RMS(Cart)= 0.03189840 RMS(Int)= 0.00057719 Iteration 2 RMS(Cart)= 0.00052711 RMS(Int)= 0.00026851 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00026851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07919 0.00037 0.00000 0.00198 0.00190 2.08108 R2 2.07657 -0.00039 0.00000 -0.00233 -0.00228 2.07429 R3 2.60942 0.00232 0.00000 0.00666 0.00673 2.61615 R4 4.01778 -0.00019 0.00000 0.10100 0.10091 4.11869 R5 4.54661 -0.00039 0.00000 0.03369 0.03367 4.58028 R6 4.52965 -0.00048 0.00000 0.05576 0.05594 4.58559 R7 4.47932 -0.00021 0.00000 0.02188 0.02209 4.50141 R8 4.88671 0.00057 0.00000 0.10659 0.10650 4.99321 R9 2.08229 0.00002 0.00000 0.00093 0.00093 2.08322 R10 2.63565 0.00318 0.00000 0.02504 0.02509 2.66074 R11 5.13052 -0.00030 0.00000 0.01104 0.01085 5.14137 R12 2.08217 -0.00004 0.00000 0.00002 0.00002 2.08219 R13 2.61280 0.00102 0.00000 0.01126 0.01122 2.62403 R14 5.11306 -0.00019 0.00000 -0.08785 -0.08766 5.02541 R15 2.08009 0.00021 0.00000 0.00423 0.00433 2.08442 R16 2.07726 -0.00046 0.00000 0.00157 0.00152 2.07878 R17 3.98366 0.00013 0.00000 -0.11087 -0.11114 3.87252 R18 4.50605 -0.00014 0.00000 -0.08373 -0.08374 4.42231 R19 4.52802 -0.00007 0.00000 -0.06998 -0.06977 4.45824 R20 4.46578 -0.00011 0.00000 -0.06515 -0.06536 4.40042 R21 4.85289 0.00052 0.00000 -0.10529 -0.10521 4.74769 R22 2.61527 0.00022 0.00000 -0.00164 -0.00169 2.61358 R23 2.07919 0.00016 0.00000 0.00408 0.00408 2.08327 R24 2.07812 0.00013 0.00000 0.00298 0.00288 2.08100 R25 2.07741 0.00022 0.00000 -0.00009 -0.00008 2.07733 R26 2.07847 0.00025 0.00000 -0.00048 -0.00056 2.07791 A1 2.00480 -0.00046 0.00000 -0.00404 -0.00498 1.99983 A2 2.11556 0.00024 0.00000 0.01590 0.01505 2.13061 A3 2.09372 0.00035 0.00000 0.01472 0.01378 2.10751 A4 2.08896 -0.00027 0.00000 0.00185 0.00181 2.09077 A5 2.11180 0.00061 0.00000 0.01028 0.01027 2.12207 A6 2.06886 -0.00038 0.00000 -0.01301 -0.01298 2.05588 A7 2.06886 -0.00023 0.00000 -0.00992 -0.01007 2.05879 A8 2.11144 0.00050 0.00000 0.00682 0.00689 2.11833 A9 2.08910 -0.00031 0.00000 -0.00013 -0.00023 2.08888 A10 2.11337 0.00023 0.00000 0.00450 0.00440 2.11777 A11 2.09231 0.00025 0.00000 0.00041 0.00042 2.09273 A12 2.00371 -0.00038 0.00000 -0.01038 -0.01041 1.99329 A13 2.09255 -0.00012 0.00000 -0.00592 -0.00627 2.08628 A14 2.09264 -0.00006 0.00000 -0.00313 -0.00331 2.08933 A15 2.01220 -0.00001 0.00000 -0.00964 -0.01003 2.00217 A16 2.09547 -0.00020 0.00000 0.00759 0.00713 2.10260 A17 2.09507 -0.00023 0.00000 0.00841 0.00810 2.10317 A18 2.01372 0.00008 0.00000 0.00365 0.00318 2.01690 D1 2.72484 -0.00021 0.00000 0.05366 0.05399 2.77883 D2 -0.59556 -0.00052 0.00000 0.04652 0.04678 -0.54879 D3 -0.00598 -0.00046 0.00000 -0.02084 -0.02086 -0.02684 D4 2.95681 -0.00078 0.00000 -0.02798 -0.02808 2.92872 D5 -2.96643 0.00030 0.00000 0.00051 0.00065 -2.96578 D6 -0.00299 -0.00001 0.00000 -0.02026 -0.01998 -0.02297 D7 -0.00164 0.00000 0.00000 -0.00509 -0.00500 -0.00664 D8 2.96180 -0.00031 0.00000 -0.02586 -0.02563 2.93617 D9 0.60428 0.00051 0.00000 0.00677 0.00691 0.61118 D10 -2.96144 0.00068 0.00000 -0.01065 -0.01060 -2.97205 D11 -2.71751 0.00020 0.00000 -0.01521 -0.01505 -2.73256 D12 -0.00005 0.00038 0.00000 -0.03264 -0.03256 -0.03260 D13 2.69548 -0.00067 0.00000 -0.00566 -0.00545 2.69003 D14 -0.01071 0.00022 0.00000 -0.05792 -0.05798 -0.06869 D15 0.00721 -0.00020 0.00000 0.04335 0.04326 0.05047 D16 -2.69898 0.00069 0.00000 -0.00891 -0.00927 -2.70825 Item Value Threshold Converged? Maximum Force 0.003184 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.085795 0.001800 NO RMS Displacement 0.031902 0.001200 NO Predicted change in Energy=-7.576314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419685 -1.449350 0.529319 2 1 0 0.085387 -1.082975 1.512575 3 1 0 0.305470 -2.531094 0.382139 4 6 0 1.260857 -0.709241 -0.283853 5 1 0 1.843030 -1.213169 -1.072777 6 6 0 1.235268 0.698530 -0.284566 7 1 0 1.802760 1.225142 -1.068592 8 6 0 0.344707 1.405740 0.512237 9 1 0 0.054919 1.040823 1.511999 10 1 0 0.232337 2.491818 0.378439 11 6 0 -1.423879 0.712571 -0.256556 12 6 0 -1.459381 -0.670016 -0.253009 13 1 0 -1.991683 1.272732 0.504462 14 1 0 -1.267082 1.252071 -1.203675 15 1 0 -1.285178 -1.234488 -1.180063 16 1 0 -1.995301 -1.212537 0.539168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101262 0.000000 3 H 1.097670 1.850236 0.000000 4 C 1.384406 2.179119 2.162281 0.000000 5 H 2.156015 3.128946 2.493551 1.102392 0.000000 6 C 2.437411 2.779515 3.426295 1.408004 2.155283 7 H 3.408683 3.865125 4.296022 2.156690 2.438647 8 C 2.856125 2.694740 3.939179 2.438490 3.408214 9 H 2.701791 2.124017 3.754724 2.782462 3.867672 10 H 3.948502 3.753265 5.023446 3.426844 4.292701 11 C 2.947920 2.937975 3.730945 3.038109 3.879096 12 C 2.179515 2.382044 2.642295 2.720695 3.445715 13 H 3.636625 3.298465 4.445331 3.889560 4.834502 14 H 3.625758 3.828789 4.393184 3.329158 3.970810 15 H 2.423780 3.025178 2.579113 2.749794 3.130119 16 H 2.426589 2.300776 2.656463 3.396062 4.163070 6 7 8 9 10 6 C 0.000000 7 H 1.101845 0.000000 8 C 1.388575 2.158137 0.000000 9 H 2.176702 3.122238 1.103025 0.000000 10 H 2.159010 2.482860 1.100043 1.849816 0.000000 11 C 2.659332 3.366502 2.049250 2.328600 2.512367 12 C 3.022424 3.859840 2.854663 2.887096 3.641131 13 H 3.371273 4.107866 2.340186 2.292922 2.539354 14 H 2.722668 3.072931 2.359201 3.027737 2.507651 15 H 3.300169 3.949375 3.534290 3.770953 4.314757 16 H 3.842823 4.790870 3.511657 3.198035 4.325558 11 12 13 14 15 11 C 0.000000 12 C 1.383048 0.000000 13 H 1.102420 2.152064 0.000000 14 H 1.101217 2.152943 1.855587 0.000000 15 H 2.159431 1.099274 3.102084 2.486736 0.000000 16 H 2.160033 1.099583 2.485514 3.105173 1.860245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.925058 -1.197196 0.511040 2 1 0 0.483369 -0.990207 1.498383 3 1 0 1.216972 -2.243261 0.351625 4 6 0 1.430820 -0.190634 -0.293705 5 1 0 2.154441 -0.436161 -1.088286 6 6 0 0.888162 1.108507 -0.278481 7 1 0 1.218326 1.815434 -1.056497 8 6 0 -0.197024 1.429237 0.526282 9 1 0 -0.327733 0.972701 1.521850 10 1 0 -0.702341 2.398767 0.404788 11 6 0 -1.588810 0.141109 -0.250301 12 6 0 -1.112212 -1.157171 -0.262405 13 1 0 -2.319916 0.444496 0.517013 14 1 0 -1.645855 0.710350 -1.191252 15 1 0 -0.746097 -1.607898 -1.195791 16 1 0 -1.407129 -1.867333 0.523582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3377768 3.8850348 2.4594097 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9429872698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) Virtual (A) (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: 17 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= 0.696D+00 DiagD=T ESCF= 11.702318 Diff= 0.737D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 4.063017 Diff=-0.764D+01 RMSDP= 0.101D-01. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.236056 Diff=-0.827D+00 RMSDP= 0.607D-02. It= 4 PL= 0.242D-02 DiagD=F ESCF= 3.021372 Diff=-0.215D+00 RMSDP= 0.123D-02. It= 5 PL= 0.104D-02 DiagD=F ESCF= 3.063977 Diff= 0.426D-01 RMSDP= 0.624D-03. It= 6 PL= 0.464D-03 DiagD=F ESCF= 3.061494 Diff=-0.248D-02 RMSDP= 0.624D-03. It= 7 PL= 0.909D-04 DiagD=F ESCF= 3.059815 Diff=-0.168D-02 RMSDP= 0.712D-04. It= 8 PL= 0.541D-04 DiagD=F ESCF= 3.060537 Diff= 0.722D-03 RMSDP= 0.528D-04. 3-point extrapolation. It= 9 PL= 0.401D-04 DiagD=F ESCF= 3.060523 Diff=-0.140D-04 RMSDP= 0.106D-03. It= 10 PL= 0.147D-03 DiagD=F ESCF= 3.060511 Diff=-0.115D-04 RMSDP= 0.655D-04. It= 11 PL= 0.503D-04 DiagD=F ESCF= 3.060532 Diff= 0.212D-04 RMSDP= 0.488D-04. It= 12 PL= 0.363D-04 DiagD=F ESCF= 3.060521 Diff=-0.118D-04 RMSDP= 0.109D-03. It= 13 PL= 0.802D-05 DiagD=F ESCF= 3.060484 Diff=-0.363D-04 RMSDP= 0.105D-04. It= 14 PL= 0.586D-05 DiagD=F ESCF= 3.060506 Diff= 0.216D-04 RMSDP= 0.769D-05. 3-point extrapolation. It= 15 PL= 0.474D-05 DiagD=F ESCF= 3.060506 Diff=-0.293D-06 RMSDP= 0.206D-04. It= 16 PL= 0.198D-04 DiagD=F ESCF= 3.060505 Diff=-0.119D-06 RMSDP= 0.875D-05. It= 17 PL= 0.554D-05 DiagD=F ESCF= 3.060506 Diff= 0.241D-06 RMSDP= 0.665D-05. It= 18 PL= 0.415D-05 DiagD=F ESCF= 3.060506 Diff=-0.218D-06 RMSDP= 0.192D-04. It= 19 PL= 0.694D-06 DiagD=F ESCF= 3.060504 Diff=-0.106D-05 RMSDP= 0.438D-06. It= 20 PL= 0.357D-06 DiagD=F ESCF= 3.060505 Diff= 0.769D-06 RMSDP= 0.287D-06. It= 21 PL= 0.215D-06 DiagD=F ESCF= 3.060505 Diff=-0.439D-09 RMSDP= 0.489D-06. It= 22 PL= 0.571D-07 DiagD=F ESCF= 3.060505 Diff=-0.804D-09 RMSDP= 0.788D-07. Energy= 0.112473698623 NIter= 23. Dipole moment= -0.215948 -0.065709 0.046928 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149436 0.007772163 -0.005184282 2 1 0.001831740 0.000206683 -0.000903488 3 1 0.000831030 0.000189985 -0.000590190 4 6 -0.004700020 0.007361964 0.004764459 5 1 0.000000201 -0.000116790 0.001081335 6 6 -0.002810329 -0.008834759 0.003099896 7 1 0.000114966 0.000004113 0.001027679 8 6 0.005053492 -0.004588407 -0.001557943 9 1 0.002098301 -0.000161574 -0.000223265 10 1 0.000787468 -0.000185710 -0.000355112 11 6 -0.004412982 0.000340531 -0.001348651 12 6 0.002797042 -0.001945593 0.001066858 13 1 -0.000685173 -0.000448663 -0.000233361 14 1 -0.000644426 -0.000476506 -0.000550931 15 1 -0.000444487 0.000438857 0.000430423 16 1 0.000033741 0.000443707 -0.000523424 ------------------------------------------------------------------- Cartesian Forces: Max 0.008834759 RMS 0.002815689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013262410 RMS 0.002573238 Search for a saddle point. Step number 7 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Eigenvalues --- -0.08152 0.00425 0.01450 0.02156 0.02198 Eigenvalues --- 0.02245 0.02267 0.02339 0.02358 0.02384 Eigenvalues --- 0.02427 0.02507 0.02533 0.02680 0.02786 Eigenvalues --- 0.08856 0.12241 0.14855 0.14895 0.15137 Eigenvalues --- 0.15725 0.15791 0.15879 0.15999 0.16039 Eigenvalues --- 0.16406 0.16744 0.21745 0.31042 0.31733 Eigenvalues --- 0.32100 0.32503 0.33314 0.33435 0.33499 Eigenvalues --- 0.33537 0.33671 0.34514 0.45324 0.45891 Eigenvalues --- 0.46203 0.545381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01875 -0.01670 -0.16166 0.38952 0.08383 R6 R7 R8 R9 R10 1 0.08946 0.08517 0.20680 0.00274 0.10944 R11 R12 R13 R14 R15 1 0.14368 0.00315 -0.15853 0.13878 -0.01309 R16 R17 R18 R19 R20 1 -0.02633 0.40744 0.08290 0.08209 0.09083 R21 R22 R23 R24 R25 1 0.19618 -0.17167 -0.01346 -0.01291 -0.01720 R26 A1 A2 A3 A4 1 -0.01559 -0.00760 0.05164 0.03913 0.00086 A5 A6 A7 A8 A9 1 0.04301 -0.04490 -0.04386 0.03337 0.00959 A10 A11 A12 A13 A14 1 0.05458 0.07045 -0.00516 0.06925 0.06584 A15 A16 A17 A18 D1 1 -0.00425 0.05912 0.05480 -0.01416 0.21433 D2 D3 D4 D5 D6 1 0.20296 -0.08381 -0.09518 0.00685 0.00252 D7 D8 D9 D10 D11 1 0.00015 -0.00418 -0.20403 0.11091 -0.21432 D12 D13 D14 D15 D16 1 0.10061 0.29198 -0.00802 0.00303 -0.29697 RFO step: Lambda0=7.546488376D-07 Lambda=-1.53379929D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.931 Iteration 1 RMS(Cart)= 0.02964420 RMS(Int)= 0.00048383 Iteration 2 RMS(Cart)= 0.00044670 RMS(Int)= 0.00021668 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00021668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08108 -0.00113 0.00000 -0.00087 -0.00089 2.08020 R2 2.07429 0.00121 0.00000 0.00194 0.00197 2.07626 R3 2.61615 -0.00952 0.00000 -0.00287 -0.00280 2.61335 R4 4.11869 -0.00151 0.00000 -0.09426 -0.09437 4.02432 R5 4.58028 0.00074 0.00000 -0.03086 -0.03080 4.54948 R6 4.58559 0.00066 0.00000 -0.05401 -0.05386 4.53173 R7 4.50141 -0.00040 0.00000 -0.01583 -0.01579 4.48562 R8 4.99321 -0.00238 0.00000 -0.10650 -0.10655 4.88667 R9 2.08322 -0.00072 0.00000 -0.00062 -0.00062 2.08260 R10 2.66074 -0.01326 0.00000 -0.01722 -0.01718 2.64357 R11 5.14137 0.00014 0.00000 -0.01123 -0.01136 5.13001 R12 2.08219 -0.00067 0.00000 0.00018 0.00018 2.08236 R13 2.62403 -0.00754 0.00000 -0.00947 -0.00948 2.61455 R14 5.02541 0.00171 0.00000 0.08748 0.08757 5.11298 R15 2.08442 -0.00116 0.00000 -0.00363 -0.00360 2.08082 R16 2.07878 0.00067 0.00000 -0.00203 -0.00206 2.07672 R17 3.87252 0.00049 0.00000 0.11575 0.11551 3.98803 R18 4.42231 0.00199 0.00000 0.08540 0.08545 4.50776 R19 4.45824 0.00208 0.00000 0.07322 0.07336 4.53161 R20 4.40042 0.00097 0.00000 0.07032 0.07025 4.47067 R21 4.74769 -0.00148 0.00000 0.10210 0.10214 4.84983 R22 2.61358 -0.00110 0.00000 -0.00013 -0.00017 2.61341 R23 2.08327 -0.00100 0.00000 -0.00371 -0.00374 2.07954 R24 2.08100 -0.00089 0.00000 -0.00262 -0.00268 2.07832 R25 2.07733 -0.00098 0.00000 0.00042 0.00039 2.07772 R26 2.07791 -0.00090 0.00000 0.00092 0.00085 2.07876 A1 1.99983 0.00166 0.00000 0.00419 0.00347 2.00329 A2 2.13061 -0.00113 0.00000 -0.01200 -0.01266 2.11795 A3 2.10751 -0.00158 0.00000 -0.01092 -0.01162 2.09588 A4 2.09077 0.00001 0.00000 -0.00398 -0.00401 2.08675 A5 2.12207 -0.00090 0.00000 -0.00542 -0.00540 2.11667 A6 2.05588 0.00102 0.00000 0.01028 0.01027 2.06615 A7 2.05879 0.00082 0.00000 0.00799 0.00788 2.06667 A8 2.11833 -0.00080 0.00000 -0.00238 -0.00234 2.11600 A9 2.08888 0.00015 0.00000 -0.00216 -0.00226 2.08662 A10 2.11777 -0.00127 0.00000 -0.00205 -0.00214 2.11563 A11 2.09273 -0.00114 0.00000 0.00116 0.00112 2.09386 A12 1.99329 0.00141 0.00000 0.00915 0.00908 2.00237 A13 2.08628 0.00046 0.00000 0.00649 0.00620 2.09248 A14 2.08933 0.00028 0.00000 0.00389 0.00367 2.09300 A15 2.00217 0.00000 0.00000 0.00952 0.00916 2.01133 A16 2.10260 0.00022 0.00000 -0.00691 -0.00734 2.09526 A17 2.10317 0.00005 0.00000 -0.00784 -0.00821 2.09496 A18 2.01690 -0.00010 0.00000 -0.00324 -0.00376 2.01314 D1 2.77883 -0.00187 0.00000 -0.05712 -0.05694 2.72189 D2 -0.54879 -0.00094 0.00000 -0.05047 -0.05035 -0.59914 D3 -0.02684 0.00159 0.00000 0.00957 0.00951 -0.01733 D4 2.92872 0.00253 0.00000 0.01621 0.01610 2.94483 D5 -2.96578 -0.00087 0.00000 -0.00009 -0.00006 -2.96584 D6 -0.02297 0.00013 0.00000 0.01945 0.01957 -0.00340 D7 -0.00664 -0.00006 0.00000 0.00501 0.00502 -0.00162 D8 2.93617 0.00095 0.00000 0.02454 0.02465 2.96082 D9 0.61118 0.00023 0.00000 -0.00327 -0.00322 0.60796 D10 -2.97205 -0.00207 0.00000 0.02077 0.02082 -2.95122 D11 -2.73256 0.00132 0.00000 0.01773 0.01776 -2.71480 D12 -0.03260 -0.00098 0.00000 0.04177 0.04180 0.00920 D13 2.69003 0.00107 0.00000 0.00323 0.00350 2.69354 D14 -0.06869 0.00056 0.00000 0.05858 0.05851 -0.01018 D15 0.05047 -0.00058 0.00000 -0.04357 -0.04356 0.00691 D16 -2.70825 -0.00109 0.00000 0.01178 0.01145 -2.69681 Item Value Threshold Converged? Maximum Force 0.013262 0.000450 NO RMS Force 0.002573 0.000300 NO Maximum Displacement 0.067645 0.001800 NO RMS Displacement 0.029700 0.001200 NO Predicted change in Energy=-8.318910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390366 -1.419800 0.515863 2 1 0 0.089388 -1.054875 1.509839 3 1 0 0.279269 -2.503094 0.369936 4 6 0 1.258257 -0.698069 -0.283109 5 1 0 1.848222 -1.219382 -1.054289 6 6 0 1.252152 0.700832 -0.283159 7 1 0 1.838557 1.227675 -1.053119 8 6 0 0.374528 1.414537 0.513484 9 1 0 0.081331 1.048347 1.509682 10 1 0 0.259876 2.498020 0.369901 11 6 0 -1.453364 0.692320 -0.255213 12 6 0 -1.456267 -0.690634 -0.254440 13 1 0 -2.004633 1.242309 0.522340 14 1 0 -1.297941 1.240039 -1.196171 15 1 0 -1.296910 -1.242062 -1.192199 16 1 0 -2.000914 -1.239609 0.527901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100794 0.000000 3 H 1.098709 1.852774 0.000000 4 C 1.382926 2.169845 2.154762 0.000000 5 H 2.151949 3.113729 2.477488 1.102063 0.000000 6 C 2.424498 2.765749 3.411477 1.398914 2.153407 7 H 3.401189 3.852062 4.286619 2.153637 2.447076 8 C 2.834382 2.678063 3.921416 2.424590 3.401060 9 H 2.678606 2.103237 3.735095 2.765723 3.852070 10 H 3.922709 3.735182 5.001151 3.411476 4.286051 11 C 2.907739 2.923727 3.688292 3.047432 3.897896 12 C 2.129578 2.373689 2.585912 2.714685 3.440781 13 H 3.580906 3.261462 4.389474 3.880756 4.836339 14 H 3.585552 3.809698 4.353312 3.335279 3.995900 15 H 2.407482 3.042675 2.552413 2.766089 3.148236 16 H 2.398090 2.316828 2.611624 3.401940 4.161680 6 7 8 9 10 6 C 0.000000 7 H 1.101940 0.000000 8 C 1.383560 2.152334 0.000000 9 H 2.169302 3.112548 1.101122 0.000000 10 H 2.154294 2.476084 1.098953 1.852709 0.000000 11 C 2.705674 3.429286 2.110375 2.365777 2.566420 12 C 3.045084 3.895338 2.893658 2.915542 3.674569 13 H 3.398334 4.153600 2.385403 2.315968 2.593848 14 H 2.761758 3.139782 2.398024 3.043152 2.542024 15 H 3.331503 3.993757 3.572195 3.800748 4.341883 16 H 3.873702 4.829974 3.561941 3.245671 4.371041 11 12 13 14 15 11 C 0.000000 12 C 1.382956 0.000000 13 H 1.100443 2.154150 0.000000 14 H 1.099797 2.153931 1.858144 0.000000 15 H 2.155053 1.099482 3.100422 2.482104 0.000000 16 H 2.155325 1.100032 2.481927 3.100846 1.858594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.455503 -1.401358 0.511834 2 1 0 0.140732 -1.051953 1.507114 3 1 0 0.393081 -2.488334 0.364353 4 6 0 1.288012 -0.639925 -0.287937 5 1 0 1.899069 -1.132859 -1.061352 6 6 0 1.218756 0.757272 -0.285633 7 1 0 1.778935 1.311261 -1.056066 8 6 0 0.311709 1.429372 0.514234 9 1 0 0.037724 1.048758 1.510494 10 1 0 0.147913 2.506797 0.372729 11 6 0 -1.483543 0.626563 -0.251436 12 6 0 -1.424002 -0.755110 -0.252969 13 1 0 -2.057222 1.149882 0.528311 14 1 0 -1.355255 1.182215 -1.191833 15 1 0 -1.242153 -1.297311 -1.192016 16 1 0 -1.941438 -1.329343 0.529711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3654785 3.8596500 2.4520267 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9450697901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) Virtual (A) (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: 17 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= 0.695D+00 DiagD=T ESCF= 11.450768 Diff= 0.711D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.996568 Diff=-0.745D+01 RMSDP= 0.982D-02. It= 3 PL= 0.136D-01 DiagD=F ESCF= 3.203617 Diff=-0.793D+00 RMSDP= 0.585D-02. It= 4 PL= 0.173D-02 DiagD=F ESCF= 3.002713 Diff=-0.201D+00 RMSDP= 0.120D-02. It= 5 PL= 0.792D-03 DiagD=F ESCF= 3.041330 Diff= 0.386D-01 RMSDP= 0.603D-03. It= 6 PL= 0.373D-03 DiagD=F ESCF= 3.038987 Diff=-0.234D-02 RMSDP= 0.593D-03. It= 7 PL= 0.853D-04 DiagD=F ESCF= 3.037447 Diff=-0.154D-02 RMSDP= 0.497D-04. It= 8 PL= 0.447D-04 DiagD=F ESCF= 3.038136 Diff= 0.689D-03 RMSDP= 0.361D-04. It= 9 PL= 0.292D-04 DiagD=F ESCF= 3.038130 Diff=-0.666D-05 RMSDP= 0.614D-04. It= 10 PL= 0.542D-05 DiagD=F ESCF= 3.038117 Diff=-0.127D-04 RMSDP= 0.111D-04. It= 11 PL= 0.370D-05 DiagD=F ESCF= 3.038123 Diff= 0.563D-05 RMSDP= 0.835D-05. 3-point extrapolation. It= 12 PL= 0.264D-05 DiagD=F ESCF= 3.038122 Diff=-0.344D-06 RMSDP= 0.247D-04. It= 13 PL= 0.114D-04 DiagD=F ESCF= 3.038122 Diff=-0.115D-06 RMSDP= 0.935D-05. It= 14 PL= 0.289D-05 DiagD=F ESCF= 3.038122 Diff= 0.238D-06 RMSDP= 0.711D-05. It= 15 PL= 0.216D-05 DiagD=F ESCF= 3.038122 Diff=-0.249D-06 RMSDP= 0.220D-04. It= 16 PL= 0.308D-06 DiagD=F ESCF= 3.038121 Diff=-0.136D-05 RMSDP= 0.139D-06. It= 17 PL= 0.213D-06 DiagD=F ESCF= 3.038122 Diff= 0.102D-05 RMSDP= 0.114D-06. It= 18 PL= 0.134D-06 DiagD=F ESCF= 3.038122 Diff=-0.790D-10 RMSDP= 0.105D-06. It= 19 PL= 0.315D-07 DiagD=F ESCF= 3.038122 Diff=-0.652D-10 RMSDP= 0.155D-07. Energy= 0.111651105540 NIter= 20. Dipole moment= -0.215580 -0.007384 0.049150 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000442203 0.001696926 -0.001238328 2 1 0.000136822 0.000052744 -0.000260777 3 1 0.000153276 0.000078172 -0.000011757 4 6 -0.001151398 0.000691789 0.001116872 5 1 -0.000054800 0.000184274 0.000140635 6 6 -0.000945660 -0.000886499 0.000935473 7 1 -0.000042461 -0.000192170 0.000104634 8 6 0.001186426 -0.001298171 -0.000681751 9 1 0.000164834 -0.000028146 -0.000193381 10 1 0.000154238 -0.000012986 0.000015212 11 6 -0.000658293 -0.000218799 -0.000196702 12 6 0.000383914 -0.000087981 0.000192370 13 1 0.000033823 0.000034906 0.000010708 14 1 0.000017986 0.000035582 -0.000010569 15 1 0.000059244 -0.000023593 0.000094914 16 1 0.000119846 -0.000026049 -0.000017552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696926 RMS 0.000555897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002284264 RMS 0.000524375 Search for a saddle point. Step number 8 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Eigenvalues --- -0.08394 0.00137 0.01086 0.02148 0.02187 Eigenvalues --- 0.02243 0.02252 0.02332 0.02352 0.02387 Eigenvalues --- 0.02451 0.02494 0.02588 0.02657 0.02750 Eigenvalues --- 0.08857 0.12043 0.14796 0.14898 0.15069 Eigenvalues --- 0.15501 0.15772 0.15892 0.15997 0.16017 Eigenvalues --- 0.16425 0.16792 0.21764 0.31248 0.31656 Eigenvalues --- 0.32164 0.32497 0.33344 0.33443 0.33500 Eigenvalues --- 0.33604 0.33671 0.34546 0.45482 0.45755 Eigenvalues --- 0.46198 0.626691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01917 -0.02050 -0.16643 0.40514 0.09663 R6 R7 R8 R9 R10 1 0.09612 0.11635 0.18312 -0.00010 0.10901 R11 R12 R13 R14 R15 1 0.14273 0.00082 -0.16028 0.13935 -0.01530 R16 R17 R18 R19 R20 1 -0.02566 0.40749 0.08451 0.09303 0.11009 R21 R22 R23 R24 R25 1 0.16453 -0.16806 -0.01202 -0.01214 -0.01511 R26 A1 A2 A3 A4 1 -0.01438 -0.00280 0.05960 0.04959 0.00080 A5 A6 A7 A8 A9 1 0.05000 -0.05095 -0.05125 0.04526 0.00583 A10 A11 A12 A13 A14 1 0.05925 0.06533 -0.00675 0.06600 0.06508 A15 A16 A17 A18 D1 1 -0.01402 0.06422 0.06241 -0.01504 0.18453 D2 D3 D4 D5 D6 1 0.17825 -0.12483 -0.13111 0.00206 0.00138 D7 D8 D9 D10 D11 1 0.00087 0.00020 -0.18535 0.14196 -0.19171 D12 D13 D14 D15 D16 1 0.13559 0.28578 -0.00058 -0.00150 -0.28787 RFO step: Lambda0=9.908242912D-07 Lambda=-5.77076263D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01380533 RMS(Int)= 0.00010119 Iteration 2 RMS(Cart)= 0.00009134 RMS(Int)= 0.00003543 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08020 -0.00018 0.00000 0.00063 0.00061 2.08081 R2 2.07626 0.00020 0.00000 0.00057 0.00059 2.07685 R3 2.61335 -0.00221 0.00000 0.00267 0.00269 2.61604 R4 4.02432 -0.00020 0.00000 -0.04550 -0.04552 3.97880 R5 4.54948 0.00010 0.00000 -0.02870 -0.02870 4.52078 R6 4.53173 0.00008 0.00000 -0.03534 -0.03530 4.49643 R7 4.48562 -0.00017 0.00000 -0.03471 -0.03467 4.45095 R8 4.88667 -0.00048 0.00000 -0.03112 -0.03115 4.85552 R9 2.08260 -0.00021 0.00000 0.00029 0.00029 2.08289 R10 2.64357 -0.00228 0.00000 0.00045 0.00047 2.64404 R11 5.13001 -0.00003 0.00000 -0.02041 -0.02043 5.10958 R12 2.08236 -0.00019 0.00000 0.00049 0.00049 2.08285 R13 2.61455 -0.00195 0.00000 -0.00202 -0.00200 2.61255 R14 5.11298 0.00018 0.00000 0.01863 0.01862 5.13161 R15 2.08082 -0.00021 0.00000 -0.00094 -0.00091 2.07991 R16 2.07672 0.00015 0.00000 -0.00010 -0.00009 2.07663 R17 3.98803 0.00011 0.00000 0.03774 0.03775 4.02578 R18 4.50776 0.00026 0.00000 0.02339 0.02341 4.53117 R19 4.53161 0.00029 0.00000 0.01021 0.01026 4.54187 R20 4.47067 0.00000 0.00000 0.00125 0.00118 4.47185 R21 4.84983 -0.00030 0.00000 0.06630 0.06627 4.91610 R22 2.61341 -0.00028 0.00000 0.00025 0.00023 2.61364 R23 2.07954 -0.00011 0.00000 -0.00131 -0.00132 2.07821 R24 2.07832 -0.00011 0.00000 -0.00104 -0.00107 2.07725 R25 2.07772 -0.00011 0.00000 0.00066 0.00066 2.07838 R26 2.07876 -0.00010 0.00000 0.00084 0.00082 2.07958 A1 2.00329 0.00022 0.00000 -0.00159 -0.00165 2.00164 A2 2.11795 -0.00017 0.00000 -0.00303 -0.00307 2.11488 A3 2.09588 -0.00028 0.00000 -0.00217 -0.00224 2.09364 A4 2.08675 0.00021 0.00000 0.00173 0.00171 2.08846 A5 2.11667 -0.00023 0.00000 -0.00377 -0.00375 2.11292 A6 2.06615 0.00004 0.00000 0.00111 0.00110 2.06724 A7 2.06667 0.00000 0.00000 0.00040 0.00038 2.06705 A8 2.11600 -0.00020 0.00000 -0.00197 -0.00193 2.11407 A9 2.08662 0.00022 0.00000 0.00159 0.00157 2.08820 A10 2.11563 -0.00014 0.00000 0.00092 0.00090 2.11654 A11 2.09386 -0.00019 0.00000 0.00018 0.00016 2.09402 A12 2.00237 0.00017 0.00000 0.00061 0.00061 2.00298 A13 2.09248 0.00016 0.00000 0.00322 0.00314 2.09562 A14 2.09300 0.00016 0.00000 0.00268 0.00262 2.09562 A15 2.01133 -0.00011 0.00000 0.00376 0.00365 2.01498 A16 2.09526 0.00012 0.00000 -0.00169 -0.00172 2.09355 A17 2.09496 0.00011 0.00000 -0.00175 -0.00175 2.09321 A18 2.01314 -0.00009 0.00000 -0.00099 -0.00102 2.01212 D1 2.72189 -0.00022 0.00000 0.00735 0.00739 2.72927 D2 -0.59914 -0.00007 0.00000 0.00141 0.00145 -0.59769 D3 -0.01733 0.00038 0.00000 0.02748 0.02749 0.01015 D4 2.94483 0.00053 0.00000 0.02154 0.02155 2.96637 D5 -2.96584 -0.00015 0.00000 0.00711 0.00714 -2.95870 D6 -0.00340 0.00003 0.00000 0.00744 0.00748 0.00408 D7 -0.00162 0.00001 0.00000 0.00132 0.00134 -0.00028 D8 2.96082 0.00020 0.00000 0.00164 0.00168 2.96250 D9 0.60796 -0.00003 0.00000 -0.01910 -0.01906 0.58890 D10 -2.95122 -0.00043 0.00000 -0.01419 -0.01422 -2.96544 D11 -2.71480 0.00014 0.00000 -0.01890 -0.01884 -2.73364 D12 0.00920 -0.00026 0.00000 -0.01399 -0.01400 -0.00480 D13 2.69354 0.00040 0.00000 0.01017 0.01022 2.70375 D14 -0.01018 0.00008 0.00000 0.02194 0.02195 0.01177 D15 0.00691 -0.00009 0.00000 -0.01480 -0.01484 -0.00793 D16 -2.69681 -0.00040 0.00000 -0.00303 -0.00310 -2.69991 Item Value Threshold Converged? Maximum Force 0.002284 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.044074 0.001800 NO RMS Displacement 0.013808 0.001200 NO Predicted change in Energy=-2.867002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376715 -1.408565 0.513667 2 1 0 0.076768 -1.035140 1.505153 3 1 0 0.273904 -2.494807 0.381927 4 6 0 1.253518 -0.695217 -0.285565 5 1 0 1.838088 -1.220841 -1.058145 6 6 0 1.254858 0.703946 -0.285696 7 1 0 1.840700 1.228112 -1.058275 8 6 0 0.384463 1.419527 0.515347 9 1 0 0.080215 1.045570 1.504789 10 1 0 0.283199 2.505687 0.382706 11 6 0 -1.460411 0.683167 -0.254471 12 6 0 -1.450194 -0.699874 -0.256559 13 1 0 -2.005706 1.229009 0.529204 14 1 0 -1.298856 1.236573 -1.190395 15 1 0 -1.287672 -1.246379 -1.197062 16 1 0 -1.997671 -1.254211 0.520623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101117 0.000000 3 H 1.099022 1.852330 0.000000 4 C 1.384348 2.169552 2.154928 0.000000 5 H 2.154401 3.115642 2.478602 1.102217 0.000000 6 C 2.423390 2.760336 3.411747 1.399164 2.154447 7 H 3.400929 3.847717 4.288259 2.154311 2.448954 8 C 2.828103 2.664541 3.918168 2.422573 3.400066 9 H 2.663272 2.080713 3.719222 2.759048 3.846475 10 H 3.917559 3.720209 5.000503 3.410849 4.287277 11 C 2.887976 2.900306 3.675918 3.044063 3.892458 12 C 2.105490 2.355344 2.569429 2.703872 3.424434 13 H 3.554288 3.227312 4.368652 3.871567 4.826613 14 H 3.564845 3.784045 4.343843 3.326431 3.987077 15 H 2.392296 3.034515 2.547607 2.755404 3.128949 16 H 2.379408 2.306640 2.591982 3.395975 4.148092 6 7 8 9 10 6 C 0.000000 7 H 1.102198 0.000000 8 C 1.382503 2.152570 0.000000 9 H 2.168486 3.114792 1.100638 0.000000 10 H 2.153405 2.476780 1.098905 1.852624 0.000000 11 C 2.715528 3.440989 2.130353 2.366403 2.601490 12 C 3.047765 3.897418 2.907519 2.913945 3.699856 13 H 3.401622 4.161121 2.397789 2.310082 2.624967 14 H 2.761092 3.142346 2.403454 3.033536 2.566748 15 H 3.331489 3.991125 3.582658 3.797913 4.363634 16 H 3.881170 4.836108 3.580986 3.251951 4.399798 11 12 13 14 15 11 C 0.000000 12 C 1.383080 0.000000 13 H 1.099744 2.155599 0.000000 14 H 1.099233 2.155176 1.859225 0.000000 15 H 2.154406 1.099831 3.102114 2.482986 0.000000 16 H 2.154728 1.100468 2.483247 3.101601 1.858656 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.276506 1.431137 0.516341 2 1 0 -0.005322 1.035092 1.507333 3 1 0 -0.096042 2.507512 0.387121 4 6 0 -1.201098 0.784081 -0.285450 5 1 0 -1.745560 1.351842 -1.057519 6 6 0 -1.302582 -0.611394 -0.288678 7 1 0 -1.923452 -1.090637 -1.063072 8 6 0 -0.486660 -1.389143 0.511754 9 1 0 -0.157689 -1.040029 1.502361 10 1 0 -0.463229 -2.479481 0.376823 11 6 0 1.407169 -0.785089 -0.254365 12 6 0 1.495973 0.595137 -0.253403 13 1 0 1.910995 -1.370228 0.528711 14 1 0 1.207612 -1.323520 -1.191692 15 1 0 1.374185 1.153872 -1.192877 16 1 0 2.080731 1.107209 0.525616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3734305 3.8611473 2.4563107 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0076476354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) Virtual (A) (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: 17 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= 0.731D+00 DiagD=T ESCF= 101.013102 Diff= 0.967D+02 RMSDP= 0.243D+00. It= 2 PL= 0.449D-01 DiagD=T ESCF= 20.108979 Diff=-0.809D+02 RMSDP= 0.458D-01. It= 3 PL= 0.258D-01 DiagD=F ESCF= 6.042134 Diff=-0.141D+02 RMSDP= 0.423D-01. It= 4 PL= 0.648D-02 DiagD=F ESCF= -0.922481 Diff=-0.696D+01 RMSDP= 0.711D-02. It= 5 PL= 0.533D-02 DiagD=F ESCF= 3.115919 Diff= 0.404D+01 RMSDP= 0.337D-02. It= 6 PL= 0.178D-02 DiagD=F ESCF= 3.052206 Diff=-0.637D-01 RMSDP= 0.176D-02. It= 7 PL= 0.618D-03 DiagD=F ESCF= 3.038663 Diff=-0.135D-01 RMSDP= 0.580D-03. It= 8 PL= 0.283D-03 DiagD=F ESCF= 3.040715 Diff= 0.205D-02 RMSDP= 0.395D-03. It= 9 PL= 0.190D-03 DiagD=F ESCF= 3.039989 Diff=-0.725D-03 RMSDP= 0.739D-03. It= 10 PL= 0.727D-04 DiagD=F ESCF= 3.038284 Diff=-0.171D-02 RMSDP= 0.133D-03. It= 11 PL= 0.421D-04 DiagD=F ESCF= 3.039161 Diff= 0.876D-03 RMSDP= 0.691D-04. It= 12 PL= 0.182D-04 DiagD=F ESCF= 3.039137 Diff=-0.231D-04 RMSDP= 0.100D-03. It= 13 PL= 0.156D-04 DiagD=F ESCF= 3.039103 Diff=-0.348D-04 RMSDP= 0.278D-04. 4-point extrapolation. It= 14 PL= 0.738D-05 DiagD=F ESCF= 3.039114 Diff= 0.110D-04 RMSDP= 0.179D-04. It= 15 PL= 0.107D-04 DiagD=F ESCF= 3.039112 Diff=-0.134D-05 RMSDP= 0.751D-04. It= 16 PL= 0.333D-05 DiagD=F ESCF= 3.039095 Diff=-0.170D-04 RMSDP= 0.588D-05. It= 17 PL= 0.881D-05 DiagD=F ESCF= 3.039111 Diff= 0.157D-04 RMSDP= 0.854D-05. It= 18 PL= 0.322D-05 DiagD=F ESCF= 3.039111 Diff=-0.320D-06 RMSDP= 0.108D-04. 3-point extrapolation. It= 19 PL= 0.145D-05 DiagD=F ESCF= 3.039110 Diff=-0.399D-06 RMSDP= 0.351D-05. It= 20 PL= 0.141D-05 DiagD=F ESCF= 3.039110 Diff= 0.121D-06 RMSDP= 0.192D-05. It= 21 PL= 0.525D-06 DiagD=F ESCF= 3.039110 Diff=-0.612D-07 RMSDP= 0.211D-05. It= 22 PL= 0.393D-06 DiagD=F ESCF= 3.039110 Diff=-0.167D-07 RMSDP= 0.815D-06. 4-point extrapolation. It= 23 PL= 0.226D-06 DiagD=F ESCF= 3.039110 Diff= 0.186D-08 RMSDP= 0.562D-06. It= 24 PL= 0.443D-06 DiagD=F ESCF= 3.039110 Diff=-0.490D-08 RMSDP= 0.232D-05. It= 25 PL= 0.115D-06 DiagD=F ESCF= 3.039110 Diff=-0.145D-07 RMSDP= 0.248D-06. It= 26 PL= 0.302D-06 DiagD=F ESCF= 3.039110 Diff= 0.171D-07 RMSDP= 0.322D-06. It= 27 PL= 0.119D-06 DiagD=F ESCF= 3.039110 Diff=-0.452D-09 RMSDP= 0.412D-06. It= 28 PL= 0.627D-07 DiagD=F ESCF= 3.039110 Diff=-0.585D-09 RMSDP= 0.134D-06. It= 29 PL= 0.353D-07 DiagD=F ESCF= 3.039110 Diff= 0.147D-09 RMSDP= 0.854D-07. Energy= 0.111687436210 NIter= 30. Dipole moment= 0.214149 -0.010676 0.050171 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002375062 0.001297364 -0.000864297 2 1 0.000594863 -0.000263621 0.000207342 3 1 -0.000181317 0.000157942 -0.000250711 4 6 -0.001635715 0.000534301 0.000849311 5 1 -0.000013018 0.000210852 0.000586592 6 6 -0.001124003 -0.001123933 0.000569007 7 1 0.000031398 -0.000227116 0.000414027 8 6 0.001267534 -0.001004243 -0.000592086 9 1 0.000245434 0.000252135 0.000137230 10 1 -0.000656028 -0.000360122 -0.000346962 11 6 0.000620587 0.000010594 0.000023072 12 6 -0.000559690 0.000263894 -0.000345570 13 1 -0.000109702 0.000093478 -0.000048857 14 1 -0.000239888 0.000093043 -0.000078525 15 1 -0.000318562 0.000030711 -0.000120427 16 1 -0.000296955 0.000034721 -0.000139145 ------------------------------------------------------------------- Cartesian Forces: Max 0.002375062 RMS 0.000658307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002554376 RMS 0.000515261 Search for a saddle point. Step number 9 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 Eigenvalues --- -0.09062 0.00760 0.01652 0.02119 0.02177 Eigenvalues --- 0.02242 0.02265 0.02335 0.02352 0.02382 Eigenvalues --- 0.02464 0.02526 0.02605 0.02711 0.02827 Eigenvalues --- 0.08879 0.12094 0.14787 0.14905 0.15042 Eigenvalues --- 0.15469 0.15782 0.15895 0.15998 0.16021 Eigenvalues --- 0.16442 0.16823 0.21788 0.31257 0.31686 Eigenvalues --- 0.32173 0.32506 0.33358 0.33445 0.33501 Eigenvalues --- 0.33633 0.33672 0.34534 0.45545 0.45747 Eigenvalues --- 0.46184 0.633851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.02056 -0.02107 -0.17978 0.39406 0.08123 R6 R7 R8 R9 R10 1 0.08045 0.08901 0.18272 -0.00394 0.10370 R11 R12 R13 R14 R15 1 0.12116 -0.00169 -0.16680 0.12552 -0.01550 R16 R17 R18 R19 R20 1 -0.02355 0.40508 0.07604 0.07941 0.08320 R21 R22 R23 R24 R25 1 0.19081 -0.16850 -0.01121 -0.01214 -0.01545 R26 A1 A2 A3 A4 1 -0.01496 -0.00331 0.06404 0.05264 0.00327 A5 A6 A7 A8 A9 1 0.05191 -0.05670 -0.05895 0.04934 0.00799 A10 A11 A12 A13 A14 1 0.06439 0.06436 -0.01135 0.06542 0.06691 A15 A16 A17 A18 D1 1 -0.01816 0.06700 0.06594 -0.01651 0.20469 D2 D3 D4 D5 D6 1 0.18901 -0.10678 -0.12246 0.01075 0.00090 D7 D8 D9 D10 D11 1 0.00130 -0.00855 -0.20014 0.12926 -0.21678 D12 D13 D14 D15 D16 1 0.11261 0.29457 0.00546 -0.00385 -0.29296 RFO step: Lambda0=4.022394931D-06 Lambda=-1.20268710D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00985444 RMS(Int)= 0.00005192 Iteration 2 RMS(Cart)= 0.00005164 RMS(Int)= 0.00001409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08081 -0.00018 0.00000 -0.00084 -0.00085 2.07996 R2 2.07685 -0.00001 0.00000 -0.00026 -0.00025 2.07660 R3 2.61604 -0.00255 0.00000 -0.00432 -0.00431 2.61173 R4 3.97880 0.00041 0.00000 0.02458 0.02457 4.00337 R5 4.52078 0.00047 0.00000 0.01859 0.01859 4.53937 R6 4.49643 0.00049 0.00000 0.02090 0.02091 4.51734 R7 4.45095 0.00025 0.00000 0.02438 0.02439 4.47534 R8 4.85552 -0.00017 0.00000 0.01187 0.01185 4.86737 R9 2.08289 -0.00052 0.00000 -0.00092 -0.00092 2.08197 R10 2.64404 -0.00206 0.00000 -0.00457 -0.00456 2.63947 R11 5.10958 -0.00011 0.00000 0.01254 0.01253 5.12211 R12 2.08285 -0.00038 0.00000 -0.00093 -0.00093 2.08192 R13 2.61255 -0.00147 0.00000 -0.00127 -0.00126 2.61130 R14 5.13161 -0.00012 0.00000 -0.00860 -0.00861 5.12300 R15 2.07991 -0.00004 0.00000 0.00001 0.00002 2.07992 R16 2.07663 0.00012 0.00000 -0.00027 -0.00025 2.07638 R17 4.02578 0.00000 0.00000 -0.02164 -0.02161 4.00417 R18 4.53117 0.00011 0.00000 -0.01328 -0.01327 4.51789 R19 4.54187 0.00031 0.00000 -0.00224 -0.00222 4.53965 R20 4.47185 0.00001 0.00000 0.00373 0.00370 4.47555 R21 4.91610 -0.00063 0.00000 -0.04655 -0.04657 4.86953 R22 2.61364 -0.00021 0.00000 0.00042 0.00041 2.61406 R23 2.07821 0.00002 0.00000 0.00075 0.00075 2.07897 R24 2.07725 -0.00007 0.00000 0.00061 0.00060 2.07785 R25 2.07838 -0.00018 0.00000 -0.00048 -0.00048 2.07790 R26 2.07958 -0.00020 0.00000 -0.00053 -0.00054 2.07905 A1 2.00164 0.00009 0.00000 0.00172 0.00171 2.00336 A2 2.11488 -0.00005 0.00000 0.00125 0.00124 2.11612 A3 2.09364 -0.00014 0.00000 0.00017 0.00016 2.09380 A4 2.08846 -0.00009 0.00000 -0.00130 -0.00131 2.08715 A5 2.11292 0.00022 0.00000 0.00267 0.00268 2.11560 A6 2.06724 -0.00013 0.00000 -0.00054 -0.00055 2.06669 A7 2.06705 -0.00027 0.00000 -0.00023 -0.00024 2.06681 A8 2.11407 0.00033 0.00000 0.00139 0.00141 2.11548 A9 2.08820 -0.00006 0.00000 -0.00101 -0.00102 2.08718 A10 2.11654 0.00011 0.00000 -0.00073 -0.00074 2.11580 A11 2.09402 -0.00003 0.00000 -0.00016 -0.00016 2.09385 A12 2.00298 -0.00008 0.00000 0.00026 0.00026 2.00324 A13 2.09562 0.00005 0.00000 -0.00173 -0.00176 2.09386 A14 2.09562 0.00018 0.00000 -0.00135 -0.00137 2.09425 A15 2.01498 -0.00019 0.00000 -0.00244 -0.00248 2.01250 A16 2.09355 0.00010 0.00000 0.00056 0.00056 2.09411 A17 2.09321 0.00011 0.00000 0.00044 0.00045 2.09366 A18 2.01212 -0.00013 0.00000 0.00028 0.00027 2.01239 D1 2.72927 -0.00043 0.00000 -0.01200 -0.01199 2.71729 D2 -0.59769 -0.00040 0.00000 -0.00683 -0.00682 -0.60451 D3 0.01015 -0.00017 0.00000 -0.02107 -0.02106 -0.01090 D4 2.96637 -0.00014 0.00000 -0.01590 -0.01589 2.95049 D5 -2.95870 -0.00001 0.00000 -0.00510 -0.00509 -2.96379 D6 0.00408 -0.00002 0.00000 -0.00429 -0.00428 -0.00019 D7 -0.00028 0.00003 0.00000 -0.00007 -0.00006 -0.00034 D8 2.96250 0.00001 0.00000 0.00073 0.00075 2.96325 D9 0.58890 0.00032 0.00000 0.01552 0.01554 0.60444 D10 -2.96544 0.00029 0.00000 0.01381 0.01380 -2.95164 D11 -2.73364 0.00028 0.00000 0.01642 0.01645 -2.71720 D12 -0.00480 0.00025 0.00000 0.01471 0.01470 0.00990 D13 2.70375 0.00009 0.00000 -0.00796 -0.00794 2.69581 D14 0.01177 -0.00007 0.00000 -0.01126 -0.01125 0.00052 D15 -0.00793 0.00004 0.00000 0.00726 0.00724 -0.00069 D16 -2.69991 -0.00012 0.00000 0.00396 0.00393 -2.69598 Item Value Threshold Converged? Maximum Force 0.002554 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.030821 0.001800 NO RMS Displacement 0.009863 0.001200 NO Predicted change in Energy=-5.858970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384614 -1.413749 0.513703 2 1 0 0.087236 -1.048060 1.508342 3 1 0 0.275894 -2.497762 0.369990 4 6 0 1.256431 -0.695781 -0.282896 5 1 0 1.846247 -1.218843 -1.052525 6 6 0 1.253736 0.700966 -0.282852 7 1 0 1.841743 1.226452 -1.052179 8 6 0 0.379081 1.415246 0.513552 9 1 0 0.083116 1.047928 1.507991 10 1 0 0.266889 2.498908 0.370765 11 6 0 -1.457068 0.688777 -0.254955 12 6 0 -1.453924 -0.694518 -0.254734 13 1 0 -2.005017 1.237221 0.525603 14 1 0 -1.301103 1.238620 -1.194294 15 1 0 -1.296090 -1.243824 -1.194103 16 1 0 -1.999867 -1.245025 0.525839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100667 0.000000 3 H 1.098890 1.852855 0.000000 4 C 1.382068 2.167868 2.152870 0.000000 5 H 2.151147 3.111484 2.474913 1.101729 0.000000 6 C 2.421135 2.761918 3.407967 1.396750 2.151543 7 H 3.397922 3.848112 4.283015 2.151596 2.445300 8 C 2.829000 2.672576 3.917000 2.420849 3.397588 9 H 2.671959 2.095993 3.728824 2.761244 3.847484 10 H 3.917036 3.729255 4.996678 3.407712 4.282733 11 C 2.898834 2.917310 3.680726 3.046449 3.897053 12 C 2.118492 2.368250 2.575702 2.710501 3.435480 13 H 3.569050 3.250510 4.379140 3.876494 4.832699 14 H 3.576864 3.802714 4.346775 3.333696 3.995627 15 H 2.402132 3.042224 2.547524 2.765142 3.145624 16 H 2.390473 2.315191 2.602446 3.399882 4.157465 6 7 8 9 10 6 C 0.000000 7 H 1.101704 0.000000 8 C 1.381838 2.150938 0.000000 9 H 2.167453 3.111127 1.100649 0.000000 10 H 2.152597 2.474687 1.098771 1.852673 0.000000 11 C 2.710975 3.436104 2.118915 2.368362 2.576844 12 C 3.046242 3.897110 2.898495 2.916472 3.681089 13 H 3.400094 4.157772 2.390766 2.315430 2.603341 14 H 2.765321 3.146081 2.402281 3.042166 2.548790 15 H 3.333797 3.996048 3.576722 3.802059 4.347385 16 H 3.876441 4.832836 3.568836 3.249781 4.379414 11 12 13 14 15 11 C 0.000000 12 C 1.383298 0.000000 13 H 1.100141 2.155051 0.000000 14 H 1.099550 2.154797 1.858371 0.000000 15 H 2.154730 1.099575 3.100896 2.482450 0.000000 16 H 2.154962 1.100184 2.482252 3.100907 1.858361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.382645 1.414804 0.512155 2 1 0 -0.088606 1.048381 1.507516 3 1 0 -0.270739 2.498522 0.368662 4 6 0 -1.254436 0.699090 -0.286498 5 1 0 -1.841039 1.223664 -1.057554 6 6 0 -1.255406 -0.697659 -0.286394 7 1 0 -1.842948 -1.221635 -1.057104 8 6 0 -0.384532 -1.414196 0.512124 9 1 0 -0.089982 -1.047611 1.507254 10 1 0 -0.274842 -2.498154 0.369646 11 6 0 1.455347 -0.692578 -0.252021 12 6 0 1.455831 0.690720 -0.251859 13 1 0 1.999989 -1.242424 0.529866 14 1 0 1.300185 -1.242052 -1.191709 15 1 0 1.301683 1.240397 -1.191624 16 1 0 2.001349 1.239828 0.529995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762772 3.8600259 2.4545662 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0128504410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) Virtual (A) (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: 17 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= 0.694D+00 DiagD=T ESCF= 8.897418 Diff= 0.456D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.450968 Diff=-0.545D+01 RMSDP= 0.603D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.076306 Diff=-0.375D+00 RMSDP= 0.266D-02. It= 4 PL= 0.144D-02 DiagD=F ESCF= 3.024912 Diff=-0.514D-01 RMSDP= 0.336D-03. It= 5 PL= 0.586D-03 DiagD=F ESCF= 3.037825 Diff= 0.129D-01 RMSDP= 0.173D-03. It= 6 PL= 0.261D-03 DiagD=F ESCF= 3.037636 Diff=-0.189D-03 RMSDP= 0.177D-03. It= 7 PL= 0.638D-04 DiagD=F ESCF= 3.037503 Diff=-0.133D-03 RMSDP= 0.383D-04. It= 8 PL= 0.348D-04 DiagD=F ESCF= 3.037547 Diff= 0.445D-04 RMSDP= 0.286D-04. 3-point extrapolation. It= 9 PL= 0.204D-04 DiagD=F ESCF= 3.037543 Diff=-0.408D-05 RMSDP= 0.529D-04. It= 10 PL= 0.658D-04 DiagD=F ESCF= 3.037539 Diff=-0.443D-05 RMSDP= 0.369D-04. It= 11 PL= 0.257D-04 DiagD=F ESCF= 3.037547 Diff= 0.793D-05 RMSDP= 0.277D-04. It= 12 PL= 0.157D-04 DiagD=F ESCF= 3.037543 Diff=-0.379D-05 RMSDP= 0.561D-04. It= 13 PL= 0.254D-05 DiagD=F ESCF= 3.037533 Diff=-0.100D-04 RMSDP= 0.722D-05. 4-point extrapolation. It= 14 PL= 0.186D-05 DiagD=F ESCF= 3.037538 Diff= 0.531D-05 RMSDP= 0.550D-05. It= 15 PL= 0.335D-05 DiagD=F ESCF= 3.037538 Diff=-0.229D-06 RMSDP= 0.231D-04. It= 16 PL= 0.136D-05 DiagD=F ESCF= 3.037536 Diff=-0.180D-05 RMSDP= 0.335D-05. It= 17 PL= 0.925D-06 DiagD=F ESCF= 3.037538 Diff= 0.175D-05 RMSDP= 0.251D-05. 3-point extrapolation. It= 18 PL= 0.664D-06 DiagD=F ESCF= 3.037538 Diff=-0.313D-07 RMSDP= 0.638D-05. It= 19 PL= 0.264D-05 DiagD=F ESCF= 3.037538 Diff=-0.144D-07 RMSDP= 0.291D-05. It= 20 PL= 0.772D-06 DiagD=F ESCF= 3.037538 Diff= 0.286D-07 RMSDP= 0.220D-05. It= 21 PL= 0.566D-06 DiagD=F ESCF= 3.037538 Diff=-0.240D-07 RMSDP= 0.635D-05. It= 22 PL= 0.219D-06 DiagD=F ESCF= 3.037538 Diff=-0.116D-06 RMSDP= 0.127D-06. It= 23 PL= 0.133D-06 DiagD=F ESCF= 3.037538 Diff= 0.837D-07 RMSDP= 0.984D-07. Energy= 0.111629641659 NIter= 24. Dipole moment= 0.215458 0.000090 0.049389 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254793 0.000124199 -0.000131303 2 1 0.000048190 -0.000026950 0.000076002 3 1 -0.000004559 0.000003165 0.000062115 4 6 -0.000012382 -0.000544139 -0.000032279 5 1 0.000123047 -0.000021683 -0.000057193 6 6 0.000100881 0.000378993 -0.000151000 7 1 0.000135628 0.000016586 -0.000084441 8 6 -0.000331685 -0.000027218 0.000083157 9 1 0.000004072 0.000027550 0.000102646 10 1 -0.000067615 0.000068500 0.000022224 11 6 0.000242897 -0.000118652 0.000098539 12 6 0.000116092 0.000114021 0.000071882 13 1 -0.000038285 0.000037022 -0.000005770 14 1 -0.000025570 0.000035597 -0.000025193 15 1 -0.000010809 -0.000033917 -0.000015703 16 1 -0.000025109 -0.000033074 -0.000013684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544139 RMS 0.000136237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000522014 RMS 0.000101066 Search for a saddle point. Step number 10 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 Eigenvalues --- -0.08267 0.00688 0.01629 0.02167 0.02186 Eigenvalues --- 0.02264 0.02328 0.02333 0.02365 0.02388 Eigenvalues --- 0.02474 0.02551 0.02585 0.02831 0.03376 Eigenvalues --- 0.08568 0.11796 0.13999 0.14897 0.15036 Eigenvalues --- 0.15307 0.15779 0.15899 0.15994 0.16019 Eigenvalues --- 0.16455 0.16842 0.21806 0.31260 0.31655 Eigenvalues --- 0.32187 0.32507 0.33362 0.33489 0.33500 Eigenvalues --- 0.33667 0.33708 0.34564 0.44587 0.45710 Eigenvalues --- 0.46170 0.651701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01831 -0.01845 -0.15183 0.39371 0.07564 R6 R7 R8 R9 R10 1 0.07991 0.08443 0.21589 0.00392 0.11365 R11 R12 R13 R14 R15 1 0.14191 0.00344 -0.15317 0.15459 -0.01659 R16 R17 R18 R19 R20 1 -0.02671 0.41306 0.09084 0.09048 0.09784 R21 R22 R23 R24 R25 1 0.20402 -0.16617 -0.01413 -0.01333 -0.01512 R26 A1 A2 A3 A4 1 -0.01416 -0.00082 0.05802 0.04699 -0.00366 A5 A6 A7 A8 A9 1 0.05049 -0.04786 -0.04566 0.04470 0.00092 A10 A11 A12 A13 A14 1 0.05355 0.06061 -0.00289 0.06575 0.06214 A15 A16 A17 A18 D1 1 -0.00854 0.06327 0.06106 -0.01169 0.19703 D2 D3 D4 D5 D6 1 0.18534 -0.09668 -0.10837 0.00411 0.00367 D7 D8 D9 D10 D11 1 -0.00315 -0.00359 -0.19451 0.11782 -0.19954 D12 D13 D14 D15 D16 1 0.11279 0.28989 0.00658 -0.01222 -0.29553 RFO step: Lambda0=4.126424132D-07 Lambda=-2.08332637D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089769 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07996 0.00004 0.00000 0.00008 0.00008 2.08004 R2 2.07660 0.00001 0.00000 -0.00014 -0.00014 2.07646 R3 2.61173 0.00006 0.00000 -0.00030 -0.00030 2.61143 R4 4.00337 -0.00008 0.00000 0.00215 0.00215 4.00552 R5 4.53937 -0.00004 0.00000 0.00079 0.00079 4.54016 R6 4.51734 -0.00002 0.00000 0.00133 0.00133 4.51867 R7 4.47534 0.00002 0.00000 0.00212 0.00212 4.47746 R8 4.86737 -0.00004 0.00000 0.00098 0.00098 4.86835 R9 2.08197 0.00012 0.00000 0.00038 0.00038 2.08234 R10 2.63947 0.00052 0.00000 0.00146 0.00146 2.64094 R11 5.12211 0.00002 0.00000 0.00155 0.00155 5.12365 R12 2.08192 0.00014 0.00000 0.00043 0.00043 2.08235 R13 2.61130 0.00036 0.00000 0.00047 0.00047 2.61177 R14 5.12300 0.00002 0.00000 -0.00007 -0.00007 5.12293 R15 2.07992 0.00007 0.00000 0.00023 0.00023 2.08016 R16 2.07638 0.00009 0.00000 0.00019 0.00019 2.07656 R17 4.00417 -0.00010 0.00000 -0.00004 -0.00004 4.00413 R18 4.51789 -0.00005 0.00000 -0.00040 -0.00040 4.51750 R19 4.53965 -0.00005 0.00000 -0.00060 -0.00060 4.53905 R20 4.47555 0.00002 0.00000 0.00072 0.00072 4.47628 R21 4.86953 -0.00003 0.00000 -0.00151 -0.00151 4.86802 R22 2.61406 -0.00010 0.00000 -0.00064 -0.00064 2.61341 R23 2.07897 0.00005 0.00000 0.00012 0.00012 2.07908 R24 2.07785 0.00006 0.00000 0.00014 0.00014 2.07798 R25 2.07790 0.00005 0.00000 0.00008 0.00008 2.07798 R26 2.07905 0.00003 0.00000 0.00002 0.00002 2.07907 A1 2.00336 -0.00004 0.00000 -0.00036 -0.00036 2.00300 A2 2.11612 -0.00003 0.00000 -0.00004 -0.00004 2.11608 A3 2.09380 0.00004 0.00000 0.00057 0.00057 2.09437 A4 2.08715 0.00012 0.00000 0.00093 0.00093 2.08808 A5 2.11560 -0.00014 0.00000 -0.00071 -0.00071 2.11489 A6 2.06669 0.00003 0.00000 0.00002 0.00002 2.06671 A7 2.06681 -0.00001 0.00000 -0.00022 -0.00022 2.06659 A8 2.11548 -0.00010 0.00000 -0.00054 -0.00054 2.11493 A9 2.08718 0.00012 0.00000 0.00095 0.00095 2.08813 A10 2.11580 0.00001 0.00000 0.00018 0.00018 2.11598 A11 2.09385 0.00006 0.00000 0.00057 0.00057 2.09442 A12 2.00324 -0.00007 0.00000 -0.00046 -0.00046 2.00278 A13 2.09386 -0.00001 0.00000 0.00024 0.00024 2.09410 A14 2.09425 -0.00002 0.00000 0.00016 0.00016 2.09441 A15 2.01250 -0.00002 0.00000 -0.00042 -0.00042 2.01209 A16 2.09411 -0.00001 0.00000 0.00039 0.00039 2.09449 A17 2.09366 0.00002 0.00000 0.00053 0.00053 2.09419 A18 2.01239 -0.00003 0.00000 -0.00016 -0.00016 2.01223 D1 2.71729 -0.00006 0.00000 -0.00097 -0.00097 2.71632 D2 -0.60451 -0.00003 0.00000 0.00054 0.00054 -0.60397 D3 -0.01090 0.00004 0.00000 -0.00138 -0.00138 -0.01228 D4 2.95049 0.00007 0.00000 0.00013 0.00013 2.95062 D5 -2.96379 -0.00003 0.00000 -0.00122 -0.00122 -2.96500 D6 -0.00019 0.00001 0.00000 0.00005 0.00005 -0.00015 D7 -0.00034 0.00001 0.00000 0.00036 0.00036 0.00002 D8 2.96325 0.00006 0.00000 0.00163 0.00163 2.96488 D9 0.60444 0.00001 0.00000 -0.00037 -0.00037 0.60407 D10 -2.95164 0.00000 0.00000 0.00033 0.00033 -2.95131 D11 -2.71720 0.00004 0.00000 0.00079 0.00079 -2.71640 D12 0.00990 0.00003 0.00000 0.00149 0.00149 0.01140 D13 2.69581 -0.00009 0.00000 0.00100 0.00100 2.69681 D14 0.00052 -0.00003 0.00000 -0.00087 -0.00087 -0.00035 D15 -0.00069 0.00003 0.00000 0.00113 0.00113 0.00045 D16 -2.69598 0.00009 0.00000 -0.00074 -0.00074 -2.69672 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.002582 0.001800 NO RMS Displacement 0.000898 0.001200 YES Predicted change in Energy=-8.352557D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384932 -1.413440 0.513853 2 1 0 0.087958 -1.046821 1.508318 3 1 0 0.275326 -2.497444 0.371316 4 6 0 1.256463 -0.696340 -0.283559 5 1 0 1.847168 -1.219476 -1.052742 6 6 0 1.253639 0.701181 -0.283549 7 1 0 1.842250 1.226595 -1.052791 8 6 0 0.379006 1.414886 0.513831 9 1 0 0.083472 1.047034 1.508336 10 1 0 0.265522 2.498604 0.371730 11 6 0 -1.457117 0.688684 -0.254933 12 6 0 -1.454708 -0.694272 -0.255148 13 1 0 -2.004925 1.237434 0.525598 14 1 0 -1.300755 1.238932 -1.194053 15 1 0 -1.296018 -1.243753 -1.194321 16 1 0 -2.000297 -1.245246 0.525362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100710 0.000000 3 H 1.098816 1.852617 0.000000 4 C 1.381907 2.167732 2.153014 0.000000 5 H 2.151739 3.111858 2.476253 1.101929 0.000000 6 C 2.421182 2.761360 3.408393 1.397523 2.152407 7 H 3.398225 3.847758 4.283900 2.152334 2.446076 8 C 2.828332 2.670901 3.916298 2.421370 3.398457 9 H 2.670918 2.093859 3.727324 2.761547 3.847962 10 H 3.916445 3.727385 4.996058 3.408670 4.284255 11 C 2.898810 2.916897 3.680348 3.046740 3.898188 12 C 2.119631 2.369370 2.576219 2.711320 3.437205 13 H 3.569130 3.250187 4.378660 3.876966 4.833858 14 H 3.576809 3.802105 4.346829 3.333713 3.996644 15 H 2.402550 3.042766 2.547957 2.764834 3.146467 16 H 2.391179 2.316545 2.601959 3.400314 4.158613 6 7 8 9 10 6 C 0.000000 7 H 1.101933 0.000000 8 C 1.382090 2.151939 0.000000 9 H 2.167892 3.112059 1.100771 0.000000 10 H 2.153252 2.476558 1.098870 1.852585 0.000000 11 C 2.710935 3.436822 2.118895 2.368744 2.576043 12 C 3.046840 3.898191 2.898686 2.916851 3.680574 13 H 3.400077 4.158387 2.390555 2.315908 2.601760 14 H 2.764620 3.146203 2.401963 3.042338 2.547877 15 H 3.333620 3.996420 3.576569 3.801980 4.346971 16 H 3.876985 4.833811 3.568966 3.250058 4.378807 11 12 13 14 15 11 C 0.000000 12 C 1.382959 0.000000 13 H 1.100204 2.154946 0.000000 14 H 1.099622 2.154652 1.858241 0.000000 15 H 2.154696 1.099617 3.101122 2.482690 0.000000 16 H 2.154992 1.100197 2.482684 3.101110 1.858311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.385282 -1.413803 0.512606 2 1 0 0.090951 -1.046844 1.507730 3 1 0 0.274269 -2.497703 0.370370 4 6 0 1.255701 -0.697607 -0.286832 5 1 0 1.844122 -1.221367 -1.057341 6 6 0 1.254272 0.699915 -0.286880 7 1 0 1.841645 1.224707 -1.057491 8 6 0 0.382179 1.414528 0.512467 9 1 0 0.088555 1.047014 1.507663 10 1 0 0.269452 2.498352 0.370576 11 6 0 -1.456422 0.690125 -0.252059 12 6 0 -1.455394 -0.692833 -0.252216 13 1 0 -2.001895 1.239456 0.529699 14 1 0 -1.301662 1.240176 -1.191560 15 1 0 -1.299403 -1.242513 -1.191724 16 1 0 -1.999745 -1.243227 0.529566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762083 3.8584017 2.4543932 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0023738254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) Virtual (A) (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: 17 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= 0.729D+00 DiagD=T ESCF= 100.614753 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.438D-01 DiagD=T ESCF= 19.894386 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.240D-01 DiagD=F ESCF= 5.992718 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.598D-02 DiagD=F ESCF= -0.973178 Diff=-0.697D+01 RMSDP= 0.721D-02. It= 5 PL= 0.490D-02 DiagD=F ESCF= 3.114707 Diff= 0.409D+01 RMSDP= 0.337D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050096 Diff=-0.646D-01 RMSDP= 0.175D-02. It= 7 PL= 0.491D-03 DiagD=F ESCF= 3.036572 Diff=-0.135D-01 RMSDP= 0.550D-03. It= 8 PL= 0.161D-03 DiagD=F ESCF= 3.038946 Diff= 0.237D-02 RMSDP= 0.371D-03. It= 9 PL= 0.107D-03 DiagD=F ESCF= 3.038303 Diff=-0.643D-03 RMSDP= 0.663D-03. It= 10 PL= 0.669D-04 DiagD=F ESCF= 3.036907 Diff=-0.140D-02 RMSDP= 0.130D-03. It= 11 PL= 0.293D-04 DiagD=F ESCF= 3.037578 Diff= 0.671D-03 RMSDP= 0.716D-04. It= 12 PL= 0.181D-04 DiagD=F ESCF= 3.037553 Diff=-0.247D-04 RMSDP= 0.118D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037507 Diff=-0.459D-04 RMSDP= 0.265D-04. 4-point extrapolation. It= 14 PL= 0.589D-05 DiagD=F ESCF= 3.037526 Diff= 0.191D-04 RMSDP= 0.159D-04. It= 15 PL= 0.616D-05 DiagD=F ESCF= 3.037527 Diff= 0.746D-06 RMSDP= 0.605D-04. It= 16 PL= 0.289D-05 DiagD=F ESCF= 3.037515 Diff=-0.126D-04 RMSDP= 0.327D-05. It= 17 PL= 0.543D-05 DiagD=F ESCF= 3.037524 Diff= 0.948D-05 RMSDP= 0.538D-05. It= 18 PL= 0.192D-05 DiagD=F ESCF= 3.037524 Diff=-0.127D-06 RMSDP= 0.652D-05. It= 19 PL= 0.897D-06 DiagD=F ESCF= 3.037524 Diff=-0.148D-06 RMSDP= 0.219D-05. It= 20 PL= 0.538D-06 DiagD=F ESCF= 3.037524 Diff= 0.320D-07 RMSDP= 0.141D-05. 3-point extrapolation. It= 21 PL= 0.370D-06 DiagD=F ESCF= 3.037524 Diff=-0.936D-08 RMSDP= 0.308D-05. It= 22 PL= 0.145D-05 DiagD=F ESCF= 3.037524 Diff=-0.735D-08 RMSDP= 0.153D-05. It= 23 PL= 0.544D-06 DiagD=F ESCF= 3.037524 Diff= 0.141D-07 RMSDP= 0.133D-05. It= 24 PL= 0.358D-06 DiagD=F ESCF= 3.037524 Diff=-0.820D-08 RMSDP= 0.299D-05. It= 25 PL= 0.258D-06 DiagD=F ESCF= 3.037524 Diff=-0.264D-07 RMSDP= 0.355D-06. It= 26 PL= 0.124D-06 DiagD=F ESCF= 3.037524 Diff= 0.165D-07 RMSDP= 0.147D-06. It= 27 PL= 0.425D-07 DiagD=F ESCF= 3.037524 Diff=-0.113D-09 RMSDP= 0.161D-06. It= 28 PL= 0.283D-07 DiagD=F ESCF= 3.037524 Diff=-0.988D-10 RMSDP= 0.603D-07. Energy= 0.111629129550 NIter= 29. Dipole moment= -0.214489 -0.000072 0.049873 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030997 0.000048945 -0.000108922 2 1 -0.000019349 -0.000014110 0.000012569 3 1 0.000019322 -0.000038029 0.000026855 4 6 0.000033281 0.000050831 0.000017604 5 1 -0.000045644 0.000065151 0.000034941 6 6 -0.000052346 0.000060958 0.000091136 7 1 -0.000051542 -0.000052305 0.000052010 8 6 0.000119432 -0.000147704 -0.000151130 9 1 0.000011586 0.000020625 -0.000009503 10 1 0.000014120 -0.000008006 0.000002031 11 6 -0.000028848 -0.000015029 -0.000001691 12 6 0.000044846 0.000027784 0.000036477 13 1 -0.000006687 0.000009957 -0.000003469 14 1 -0.000007756 0.000010222 -0.000001244 15 1 -0.000007109 -0.000009425 0.000012884 16 1 0.000007691 -0.000009865 -0.000010550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151130 RMS 0.000049752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000236025 RMS 0.000042346 Search for a saddle point. Step number 11 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 Eigenvalues --- -0.08138 0.00195 0.01578 0.02160 0.02197 Eigenvalues --- 0.02258 0.02326 0.02345 0.02355 0.02387 Eigenvalues --- 0.02458 0.02546 0.02567 0.02904 0.03624 Eigenvalues --- 0.08810 0.12121 0.13634 0.14901 0.15033 Eigenvalues --- 0.15305 0.15796 0.15916 0.15995 0.16046 Eigenvalues --- 0.16489 0.17070 0.21828 0.31286 0.31662 Eigenvalues --- 0.32186 0.32519 0.33368 0.33496 0.33520 Eigenvalues --- 0.33670 0.34292 0.34605 0.44250 0.46216 Eigenvalues --- 0.46884 0.665891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01327 -0.01778 -0.14864 0.41053 0.07987 R6 R7 R8 R9 R10 1 0.08932 0.09331 0.23615 -0.00195 0.11666 R11 R12 R13 R14 R15 1 0.15991 -0.00350 -0.16604 0.15168 -0.01551 R16 R17 R18 R19 R20 1 -0.02546 0.39621 0.08423 0.08090 0.09552 R21 R22 R23 R24 R25 1 0.18448 -0.16739 -0.01246 -0.01190 -0.01389 R26 A1 A2 A3 A4 1 -0.01340 -0.01145 0.06049 0.05498 0.00862 A5 A6 A7 A8 A9 1 0.05034 -0.05908 -0.05208 0.04246 0.01009 A10 A11 A12 A13 A14 1 0.05552 0.05905 -0.00901 0.06762 0.06438 A15 A16 A17 A18 D1 1 -0.01665 0.06719 0.06653 -0.01697 0.18983 D2 D3 D4 D5 D6 1 0.18288 -0.10150 -0.10844 -0.00056 0.00324 D7 D8 D9 D10 D11 1 -0.00084 0.00296 -0.18193 0.11372 -0.18422 D12 D13 D14 D15 D16 1 0.11142 0.28995 -0.00411 -0.00003 -0.29408 RFO step: Lambda0=5.292723197D-09 Lambda=-3.25793860D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043398 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08004 0.00003 0.00000 0.00006 0.00006 2.08010 R2 2.07646 0.00001 0.00000 0.00008 0.00008 2.07654 R3 2.61143 -0.00003 0.00000 0.00001 0.00001 2.61144 R4 4.00552 -0.00001 0.00000 0.00025 0.00025 4.00578 R5 4.54016 -0.00001 0.00000 -0.00013 -0.00013 4.54003 R6 4.51867 -0.00002 0.00000 0.00001 0.00001 4.51868 R7 4.47746 -0.00004 0.00000 -0.00034 -0.00034 4.47712 R8 4.86835 0.00003 0.00000 0.00089 0.00089 4.86924 R9 2.08234 -0.00008 0.00000 -0.00020 -0.00020 2.08215 R10 2.64094 -0.00012 0.00000 -0.00029 -0.00029 2.64065 R11 5.12365 0.00001 0.00000 0.00050 0.00050 5.12415 R12 2.08235 -0.00009 0.00000 -0.00023 -0.00023 2.08212 R13 2.61177 -0.00024 0.00000 -0.00040 -0.00040 2.61137 R14 5.12293 0.00000 0.00000 0.00026 0.00026 5.12318 R15 2.08016 -0.00001 0.00000 -0.00003 -0.00003 2.08012 R16 2.07656 0.00000 0.00000 -0.00001 -0.00001 2.07655 R17 4.00413 0.00001 0.00000 -0.00050 -0.00050 4.00363 R18 4.51750 0.00002 0.00000 -0.00012 -0.00012 4.51737 R19 4.53905 0.00002 0.00000 -0.00010 -0.00010 4.53895 R20 4.47628 -0.00003 0.00000 -0.00015 -0.00015 4.47613 R21 4.86802 -0.00001 0.00000 -0.00069 -0.00069 4.86733 R22 2.61341 0.00000 0.00000 0.00005 0.00005 2.61346 R23 2.07908 0.00000 0.00000 0.00001 0.00001 2.07910 R24 2.07798 -0.00001 0.00000 0.00001 0.00001 2.07799 R25 2.07798 0.00000 0.00000 -0.00001 -0.00001 2.07796 R26 2.07907 0.00000 0.00000 -0.00001 -0.00001 2.07906 A1 2.00300 -0.00003 0.00000 -0.00018 -0.00018 2.00282 A2 2.11608 0.00001 0.00000 0.00009 0.00009 2.11617 A3 2.09437 0.00001 0.00000 0.00001 0.00001 2.09438 A4 2.08808 0.00001 0.00000 0.00004 0.00004 2.08812 A5 2.11489 0.00005 0.00000 0.00024 0.00024 2.11513 A6 2.06671 -0.00006 0.00000 -0.00032 -0.00032 2.06639 A7 2.06659 -0.00002 0.00000 -0.00014 -0.00014 2.06645 A8 2.11493 0.00002 0.00000 0.00011 0.00011 2.11504 A9 2.08813 0.00000 0.00000 -0.00001 -0.00001 2.08812 A10 2.11598 0.00001 0.00000 0.00001 0.00001 2.11599 A11 2.09442 -0.00002 0.00000 -0.00015 -0.00015 2.09427 A12 2.00278 0.00000 0.00000 -0.00006 -0.00006 2.00272 A13 2.09410 0.00001 0.00000 0.00000 0.00000 2.09410 A14 2.09441 0.00002 0.00000 0.00002 0.00002 2.09443 A15 2.01209 -0.00002 0.00000 -0.00011 -0.00011 2.01198 A16 2.09449 0.00001 0.00000 0.00005 0.00005 2.09454 A17 2.09419 0.00000 0.00000 0.00005 0.00005 2.09424 A18 2.01223 -0.00002 0.00000 -0.00009 -0.00009 2.01214 D1 2.71632 -0.00001 0.00000 -0.00009 -0.00009 2.71622 D2 -0.60397 -0.00003 0.00000 -0.00035 -0.00035 -0.60433 D3 -0.01228 0.00002 0.00000 0.00017 0.00017 -0.01211 D4 2.95062 0.00000 0.00000 -0.00009 -0.00009 2.95052 D5 -2.96500 0.00002 0.00000 0.00027 0.00027 -2.96474 D6 -0.00015 0.00000 0.00000 0.00004 0.00004 -0.00011 D7 0.00002 0.00000 0.00000 0.00005 0.00005 0.00007 D8 2.96488 -0.00002 0.00000 -0.00018 -0.00018 2.96470 D9 0.60407 0.00004 0.00000 0.00065 0.00065 0.60472 D10 -2.95131 0.00000 0.00000 0.00007 0.00007 -2.95124 D11 -2.71640 0.00002 0.00000 0.00041 0.00041 -2.71599 D12 0.01140 -0.00002 0.00000 -0.00017 -0.00017 0.01123 D13 2.69681 0.00000 0.00000 -0.00014 -0.00014 2.69667 D14 -0.00035 0.00002 0.00000 -0.00016 -0.00016 -0.00051 D15 0.00045 -0.00002 0.00000 0.00012 0.00012 0.00057 D16 -2.69672 0.00000 0.00000 0.00011 0.00011 -2.69661 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001371 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-1.602583D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0988 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,12) 2.1196 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4025 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3912 -DE/DX = 0.0 ! ! R7 R(2,12) 2.3694 -DE/DX = 0.0 ! ! R8 R(3,12) 2.5762 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1019 -DE/DX = -0.0001 ! ! R10 R(4,6) 1.3975 -DE/DX = -0.0001 ! ! R11 R(4,12) 2.7113 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1019 -DE/DX = -0.0001 ! ! R13 R(6,8) 1.3821 -DE/DX = -0.0002 ! ! R14 R(6,11) 2.7109 -DE/DX = 0.0 ! ! R15 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R17 R(8,11) 2.1189 -DE/DX = 0.0 ! ! R18 R(8,13) 2.3906 -DE/DX = 0.0 ! ! R19 R(8,14) 2.402 -DE/DX = 0.0 ! ! R20 R(9,11) 2.3687 -DE/DX = 0.0 ! ! R21 R(10,11) 2.576 -DE/DX = 0.0 ! ! R22 R(11,12) 1.383 -DE/DX = 0.0 ! ! R23 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R24 R(11,14) 1.0996 -DE/DX = 0.0 ! ! R25 R(12,15) 1.0996 -DE/DX = 0.0 ! ! R26 R(12,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7633 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2422 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9988 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6379 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.1742 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.4136 -DE/DX = -0.0001 ! ! A7 A(4,6,7) 118.4066 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.1766 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.641 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.2368 -DE/DX = 0.0 ! ! A11 A(6,8,10) 120.0015 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.7509 -DE/DX = 0.0 ! ! A13 A(12,11,13) 119.9833 -DE/DX = 0.0 ! ! A14 A(12,11,14) 120.0011 -DE/DX = 0.0 ! ! A15 A(13,11,14) 115.2842 -DE/DX = 0.0 ! ! A16 A(11,12,15) 120.0056 -DE/DX = 0.0 ! ! A17 A(11,12,16) 119.9881 -DE/DX = 0.0 ! ! A18 A(15,12,16) 115.292 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.6334 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -34.6052 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.7036 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 169.0578 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -169.8822 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.0084 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0011 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 169.875 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 34.6107 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -169.0978 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -155.6385 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.653 -DE/DX = 0.0 ! ! D13 D(13,11,12,15) 154.516 -DE/DX = 0.0 ! ! D14 D(13,11,12,16) -0.0201 -DE/DX = 0.0 ! ! D15 D(14,11,12,15) 0.0256 -DE/DX = 0.0 ! ! D16 D(14,11,12,16) -154.5104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384932 -1.413440 0.513853 2 1 0 0.087958 -1.046821 1.508318 3 1 0 0.275326 -2.497444 0.371316 4 6 0 1.256463 -0.696340 -0.283559 5 1 0 1.847168 -1.219476 -1.052742 6 6 0 1.253639 0.701181 -0.283549 7 1 0 1.842250 1.226595 -1.052791 8 6 0 0.379006 1.414886 0.513831 9 1 0 0.083472 1.047034 1.508336 10 1 0 0.265522 2.498604 0.371730 11 6 0 -1.457117 0.688684 -0.254933 12 6 0 -1.454708 -0.694272 -0.255148 13 1 0 -2.004925 1.237434 0.525598 14 1 0 -1.300755 1.238932 -1.194053 15 1 0 -1.296018 -1.243753 -1.194321 16 1 0 -2.000297 -1.245246 0.525362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100710 0.000000 3 H 1.098816 1.852617 0.000000 4 C 1.381907 2.167732 2.153014 0.000000 5 H 2.151739 3.111858 2.476253 1.101929 0.000000 6 C 2.421182 2.761360 3.408393 1.397523 2.152407 7 H 3.398225 3.847758 4.283900 2.152334 2.446076 8 C 2.828332 2.670901 3.916298 2.421370 3.398457 9 H 2.670918 2.093859 3.727324 2.761547 3.847962 10 H 3.916445 3.727385 4.996058 3.408670 4.284255 11 C 2.898810 2.916897 3.680348 3.046740 3.898188 12 C 2.119631 2.369370 2.576219 2.711320 3.437205 13 H 3.569130 3.250187 4.378660 3.876966 4.833858 14 H 3.576809 3.802105 4.346829 3.333713 3.996644 15 H 2.402550 3.042766 2.547957 2.764834 3.146467 16 H 2.391179 2.316545 2.601959 3.400314 4.158613 6 7 8 9 10 6 C 0.000000 7 H 1.101933 0.000000 8 C 1.382090 2.151939 0.000000 9 H 2.167892 3.112059 1.100771 0.000000 10 H 2.153252 2.476558 1.098870 1.852585 0.000000 11 C 2.710935 3.436822 2.118895 2.368744 2.576043 12 C 3.046840 3.898191 2.898686 2.916851 3.680574 13 H 3.400077 4.158387 2.390555 2.315908 2.601760 14 H 2.764620 3.146203 2.401963 3.042338 2.547877 15 H 3.333620 3.996420 3.576569 3.801980 4.346971 16 H 3.876985 4.833811 3.568966 3.250058 4.378807 11 12 13 14 15 11 C 0.000000 12 C 1.382959 0.000000 13 H 1.100204 2.154946 0.000000 14 H 1.099622 2.154652 1.858241 0.000000 15 H 2.154696 1.099617 3.101122 2.482690 0.000000 16 H 2.154992 1.100197 2.482684 3.101110 1.858311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.385282 -1.413803 0.512606 2 1 0 0.090951 -1.046844 1.507730 3 1 0 0.274269 -2.497703 0.370370 4 6 0 1.255701 -0.697607 -0.286832 5 1 0 1.844122 -1.221367 -1.057341 6 6 0 1.254272 0.699915 -0.286880 7 1 0 1.841645 1.224707 -1.057491 8 6 0 0.382179 1.414528 0.512467 9 1 0 0.088555 1.047014 1.507663 10 1 0 0.269452 2.498352 0.370576 11 6 0 -1.456422 0.690125 -0.252059 12 6 0 -1.455394 -0.692833 -0.252216 13 1 0 -2.001895 1.239456 0.529699 14 1 0 -1.301662 1.240176 -1.191560 15 1 0 -1.299403 -1.242513 -1.191724 16 1 0 -1.999745 -1.243227 0.529566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762083 3.8584017 2.4543932 ********************************************************************** 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) (A) Virtual (A) (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 -- -1.36480 -1.17071 -1.10541 -0.89141 -0.80925 Alpha occ. eigenvalues -- -0.68412 -0.61838 -0.58399 -0.53126 -0.51038 Alpha occ. eigenvalues -- -0.49731 -0.46888 -0.45568 -0.43860 -0.42474 Alpha occ. eigenvalues -- -0.32500 -0.32392 Alpha virt. eigenvalues -- 0.02315 0.03379 0.10685 0.15321 0.15513 Alpha virt. eigenvalues -- 0.16105 0.16357 0.16855 0.16976 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20524 0.20543 0.20736 Alpha virt. eigenvalues -- 0.21906 0.22255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169169 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890048 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897604 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165099 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878514 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 0.878515 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169098 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890072 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897600 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212130 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212228 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895394 0.000000 0.000000 0.000000 14 H 0.000000 0.892016 0.000000 0.000000 15 H 0.000000 0.000000 0.891993 0.000000 16 H 0.000000 0.000000 0.000000 0.895372 Mulliken atomic charges: 1 1 C -0.169169 2 H 0.109952 3 H 0.102396 4 C -0.165099 5 H 0.121486 6 C -0.165147 7 H 0.121485 8 C -0.169098 9 H 0.109928 10 H 0.102400 11 C -0.212130 12 C -0.212228 13 H 0.104606 14 H 0.107984 15 H 0.108007 16 H 0.104628 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043179 2 H 0.000000 3 H 0.000000 4 C -0.043613 5 H 0.000000 6 C -0.043662 7 H 0.000000 8 C 0.043230 9 H 0.000000 10 H 0.000000 11 C 0.000460 12 C 0.000406 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|09-Dec-2010|0||# opt=(ts,modred undant,noeigen) freq ram1 geom=connectivity||Title Card Required||0,1| C,0.3849316765,-1.4134400073,0.513853476|H,0.0879576698,-1.0468209587, 1.5083177224|H,0.2753263631,-2.4974443999,0.3713160875|C,1.2564631322, -0.6963395868,-0.2835587129|H,1.8471678586,-1.2194763105,-1.0527422653 |C,1.2536387811,0.7011806414,-0.2835491898|H,1.8422501844,1.2265945407 ,-1.052791119|C,0.3790063691,1.4148858967,0.5138305036|H,0.0834723504, 1.0470337187,1.5083360024|H,0.2655224112,2.4986036225,0.3717299614|C,- 1.457116654,0.6886842833,-0.2549330324|C,-1.4547075757,-0.6942724336,- 0.2551475512|H,-2.0049248076,1.2374342587,0.5255982606|H,-1.300755255, 1.2389320078,-1.1940532368|H,-1.2960181391,-1.2437530322,-1.1943208166 |H,-2.0002967249,-1.2452458809,0.5253617403||Version=IA32W-G03RevE.01| State=1-A|HF=0.1116291|RMSD=0.000e+000|RMSF=4.975e-005|Thermal=0.|Dipo le=-0.2146025,-0.0002884,0.0493823|PG=C01 [X(C6H10)]||@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER 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 Thu Dec 09 21:18:25 2010. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=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; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\Year 3\Computational Lab\Module 3\Diels Alder\TS opt2 (mod-red).chk Charge = 0 Multiplicity = 1 C,0,0.3849316765,-1.4134400073,0.513853476 H,0,0.0879576698,-1.0468209587,1.5083177224 H,0,0.2753263631,-2.4974443999,0.3713160875 C,0,1.2564631322,-0.6963395868,-0.2835587129 H,0,1.8471678586,-1.2194763105,-1.0527422653 C,0,1.2536387811,0.7011806414,-0.2835491898 H,0,1.8422501844,1.2265945407,-1.052791119 C,0,0.3790063691,1.4148858967,0.5138305036 H,0,0.0834723504,1.0470337187,1.5083360024 H,0,0.2655224112,2.4986036225,0.3717299614 C,0,-1.457116654,0.6886842833,-0.2549330324 C,0,-1.4547075757,-0.6942724336,-0.2551475512 H,0,-2.0049248076,1.2374342587,0.5255982606 H,0,-1.300755255,1.2389320078,-1.1940532368 H,0,-1.2960181391,-1.2437530322,-1.1943208166 H,0,-2.0002967249,-1.2452458809,0.5253617403 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0988 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.1196 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4025 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3912 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.3694 calculate D2E/DX2 analytically ! ! R8 R(3,12) 2.5762 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.1019 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3975 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.7113 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.1019 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.3821 calculate D2E/DX2 analytically ! ! R14 R(6,11) 2.7109 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.1008 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.1189 calculate D2E/DX2 analytically ! ! R18 R(8,13) 2.3906 calculate D2E/DX2 analytically ! ! R19 R(8,14) 2.402 calculate D2E/DX2 analytically ! ! R20 R(9,11) 2.3687 calculate D2E/DX2 analytically ! ! R21 R(10,11) 2.576 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.383 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.1002 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.0996 calculate D2E/DX2 analytically ! ! R25 R(12,15) 1.0996 calculate D2E/DX2 analytically ! ! R26 R(12,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7633 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.2422 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.9988 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.6379 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.1742 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.4136 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.4066 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 121.1766 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.641 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 121.2368 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 120.0015 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.7509 calculate D2E/DX2 analytically ! ! A13 A(12,11,13) 119.9833 calculate D2E/DX2 analytically ! ! A14 A(12,11,14) 120.0011 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 115.2842 calculate D2E/DX2 analytically ! ! A16 A(11,12,15) 120.0056 calculate D2E/DX2 analytically ! ! A17 A(11,12,16) 119.9881 calculate D2E/DX2 analytically ! ! A18 A(15,12,16) 115.292 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.6334 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -34.6052 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.7036 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 169.0578 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -169.8822 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -0.0084 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0011 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 169.875 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 34.6107 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -169.0978 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -155.6385 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.653 calculate D2E/DX2 analytically ! ! D13 D(13,11,12,15) 154.516 calculate D2E/DX2 analytically ! ! D14 D(13,11,12,16) -0.0201 calculate D2E/DX2 analytically ! ! D15 D(14,11,12,15) 0.0256 calculate D2E/DX2 analytically ! ! D16 D(14,11,12,16) -154.5104 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384932 -1.413440 0.513853 2 1 0 0.087958 -1.046821 1.508318 3 1 0 0.275326 -2.497444 0.371316 4 6 0 1.256463 -0.696340 -0.283559 5 1 0 1.847168 -1.219476 -1.052742 6 6 0 1.253639 0.701181 -0.283549 7 1 0 1.842250 1.226595 -1.052791 8 6 0 0.379006 1.414886 0.513831 9 1 0 0.083472 1.047034 1.508336 10 1 0 0.265522 2.498604 0.371730 11 6 0 -1.457117 0.688684 -0.254933 12 6 0 -1.454708 -0.694272 -0.255148 13 1 0 -2.004925 1.237434 0.525598 14 1 0 -1.300755 1.238932 -1.194053 15 1 0 -1.296018 -1.243753 -1.194321 16 1 0 -2.000297 -1.245246 0.525362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100710 0.000000 3 H 1.098816 1.852617 0.000000 4 C 1.381907 2.167732 2.153014 0.000000 5 H 2.151739 3.111858 2.476253 1.101929 0.000000 6 C 2.421182 2.761360 3.408393 1.397523 2.152407 7 H 3.398225 3.847758 4.283900 2.152334 2.446076 8 C 2.828332 2.670901 3.916298 2.421370 3.398457 9 H 2.670918 2.093859 3.727324 2.761547 3.847962 10 H 3.916445 3.727385 4.996058 3.408670 4.284255 11 C 2.898810 2.916897 3.680348 3.046740 3.898188 12 C 2.119631 2.369370 2.576219 2.711320 3.437205 13 H 3.569130 3.250187 4.378660 3.876966 4.833858 14 H 3.576809 3.802105 4.346829 3.333713 3.996644 15 H 2.402550 3.042766 2.547957 2.764834 3.146467 16 H 2.391179 2.316545 2.601959 3.400314 4.158613 6 7 8 9 10 6 C 0.000000 7 H 1.101933 0.000000 8 C 1.382090 2.151939 0.000000 9 H 2.167892 3.112059 1.100771 0.000000 10 H 2.153252 2.476558 1.098870 1.852585 0.000000 11 C 2.710935 3.436822 2.118895 2.368744 2.576043 12 C 3.046840 3.898191 2.898686 2.916851 3.680574 13 H 3.400077 4.158387 2.390555 2.315908 2.601760 14 H 2.764620 3.146203 2.401963 3.042338 2.547877 15 H 3.333620 3.996420 3.576569 3.801980 4.346971 16 H 3.876985 4.833811 3.568966 3.250058 4.378807 11 12 13 14 15 11 C 0.000000 12 C 1.382959 0.000000 13 H 1.100204 2.154946 0.000000 14 H 1.099622 2.154652 1.858241 0.000000 15 H 2.154696 1.099617 3.101122 2.482690 0.000000 16 H 2.154992 1.100197 2.482684 3.101110 1.858311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.385282 -1.413803 0.512606 2 1 0 0.090951 -1.046844 1.507730 3 1 0 0.274269 -2.497703 0.370370 4 6 0 1.255701 -0.697607 -0.286832 5 1 0 1.844122 -1.221367 -1.057341 6 6 0 1.254272 0.699915 -0.286880 7 1 0 1.841645 1.224707 -1.057491 8 6 0 0.382179 1.414528 0.512467 9 1 0 0.088555 1.047014 1.507663 10 1 0 0.269452 2.498352 0.370576 11 6 0 -1.456422 0.690125 -0.252059 12 6 0 -1.455394 -0.692833 -0.252216 13 1 0 -2.001895 1.239456 0.529699 14 1 0 -1.301662 1.240176 -1.191560 15 1 0 -1.299403 -1.242513 -1.191724 16 1 0 -1.999745 -1.243227 0.529566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762083 3.8584017 2.4543932 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0023738254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: H:\Year 3\Computational Lab\Module 3\Diels Alder\TS opt2 (mod-red).chk Initial guess orbital symmetries: Occupied (A) (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) (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: 17 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= 0.694D+00 DiagD=T ESCF= 8.787936 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427482 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070867 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025946 Diff=-0.449D-01 RMSDP= 0.247D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037715 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037607 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.590D-04 DiagD=F ESCF= 3.037511 Diff=-0.961D-04 RMSDP= 0.436D-04. It= 8 PL= 0.330D-04 DiagD=F ESCF= 3.037536 Diff= 0.254D-04 RMSDP= 0.330D-04. 3-point extrapolation. It= 9 PL= 0.197D-04 DiagD=F ESCF= 3.037531 Diff=-0.537D-05 RMSDP= 0.633D-04. It= 10 PL= 0.644D-04 DiagD=F ESCF= 3.037526 Diff=-0.522D-05 RMSDP= 0.418D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037535 Diff= 0.950D-05 RMSDP= 0.315D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037530 Diff=-0.489D-05 RMSDP= 0.667D-04. 3-point extrapolation. It= 13 PL= 0.265D-05 DiagD=F ESCF= 3.037516 Diff=-0.139D-04 RMSDP= 0.757D-05. It= 14 PL= 0.194D-05 DiagD=F ESCF= 3.037525 Diff= 0.873D-05 RMSDP= 0.554D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037524 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.685D-06 DiagD=F ESCF= 3.037524 Diff=-0.440D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.455D-06 DiagD=F ESCF= 3.037524 Diff= 0.247D-06 RMSDP= 0.998D-06. It= 18 PL= 0.415D-06 DiagD=F ESCF= 3.037524 Diff= 0.152D-07 RMSDP= 0.688D-06. It= 19 PL= 0.212D-06 DiagD=F ESCF= 3.037524 Diff=-0.236D-07 RMSDP= 0.521D-06. It= 20 PL= 0.156D-06 DiagD=F ESCF= 3.037524 Diff=-0.134D-08 RMSDP= 0.395D-06. 3-point extrapolation. It= 21 PL= 0.115D-06 DiagD=F ESCF= 3.037524 Diff=-0.775D-09 RMSDP= 0.115D-05. It= 22 PL= 0.504D-06 DiagD=F ESCF= 3.037524 Diff=-0.267D-09 RMSDP= 0.446D-06. It= 23 PL= 0.128D-06 DiagD=F ESCF= 3.037524 Diff= 0.538D-09 RMSDP= 0.336D-06. It= 24 PL= 0.103D-06 DiagD=F ESCF= 3.037524 Diff=-0.552D-09 RMSDP= 0.917D-06. It= 25 PL= 0.386D-07 DiagD=F ESCF= 3.037524 Diff=-0.245D-08 RMSDP= 0.339D-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. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 27 J= 22 Difference= 9.3747049524D-05 Max difference between analytic and numerical forces: I= 32 Difference= 9.1388989549D-05 Energy= 0.111629129550 NIter= 26. Dipole moment= -0.214489 -0.000072 0.049873 ********************************************************************** 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) (A) Virtual (A) (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 -- -1.36480 -1.17071 -1.10541 -0.89141 -0.80925 Alpha occ. eigenvalues -- -0.68412 -0.61838 -0.58399 -0.53126 -0.51038 Alpha occ. eigenvalues -- -0.49731 -0.46888 -0.45568 -0.43860 -0.42474 Alpha occ. eigenvalues -- -0.32500 -0.32392 Alpha virt. eigenvalues -- 0.02315 0.03379 0.10685 0.15321 0.15513 Alpha virt. eigenvalues -- 0.16105 0.16357 0.16855 0.16976 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20524 0.20543 0.20736 Alpha virt. eigenvalues -- 0.21906 0.22255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169169 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890048 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897604 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165099 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878514 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 0.878515 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169098 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890073 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897600 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212130 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212228 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895394 0.000000 0.000000 0.000000 14 H 0.000000 0.892016 0.000000 0.000000 15 H 0.000000 0.000000 0.891993 0.000000 16 H 0.000000 0.000000 0.000000 0.895372 Mulliken atomic charges: 1 1 C -0.169169 2 H 0.109952 3 H 0.102396 4 C -0.165099 5 H 0.121486 6 C -0.165147 7 H 0.121485 8 C -0.169098 9 H 0.109927 10 H 0.102400 11 C -0.212130 12 C -0.212228 13 H 0.104606 14 H 0.107984 15 H 0.108007 16 H 0.104628 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043179 2 H 0.000000 3 H 0.000000 4 C -0.043613 5 H 0.000000 6 C -0.043662 7 H 0.000000 8 C 0.043230 9 H 0.000000 10 H 0.000000 11 C 0.000460 12 C 0.000406 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.032915 2 H 0.044950 3 H 0.067331 4 C -0.168841 5 H 0.101556 6 C -0.168969 7 H 0.101569 8 C -0.032792 9 H 0.044899 10 H 0.067356 11 C -0.129063 12 C -0.129100 13 H 0.064613 14 H 0.052404 15 H 0.052433 16 H 0.064643 Sum of APT charges= 0.00007 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079366 2 H 0.000000 3 H 0.000000 4 C -0.067285 5 H 0.000000 6 C -0.067400 7 H 0.000000 8 C 0.079463 9 H 0.000000 10 H 0.000000 11 C -0.012046 12 C -0.012023 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00007 Full mass-weighted force constant matrix: Low frequencies --- -955.8333 -0.9244 -0.1622 -0.0288 0.8785 5.2404 Low frequencies --- 5.7842 147.0180 246.8492 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3287504 1.4120438 1.2378563 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 -- -955.8332 147.0173 246.8492 Red. masses -- 6.2268 1.9521 4.8594 Frc consts -- 3.3518 0.0249 0.1745 IR Inten -- 5.6242 0.2714 0.3420 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 2 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 3 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 4 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 5 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 6 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 7 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 8 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 9 1 -0.27 -0.08 -0.16 0.10 0.12 -0.02 -0.07 -0.14 -0.02 10 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 11 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 12 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 13 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 14 1 0.22 0.06 0.09 -0.22 0.23 0.29 -0.19 0.27 0.02 15 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.20 0.27 -0.02 16 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 4 5 6 A A A Frequencies -- 272.5682 390.0106 422.2975 Red. masses -- 2.8232 2.8263 2.0647 Frc consts -- 0.1236 0.2533 0.2169 IR Inten -- 0.4659 0.0432 2.5095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 2 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 3 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 4 6 0.17 0.00 0.09 0.10 0.00 -0.06 0.11 0.03 0.12 5 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 6 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 7 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 -0.01 -0.35 8 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 9 1 -0.12 0.12 -0.14 0.02 -0.47 -0.02 0.28 -0.02 0.12 10 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 11 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 12 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 13 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 14 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 15 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 16 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 7 8 9 A A A Frequencies -- 506.0738 629.7078 685.3584 Red. masses -- 3.5554 2.0825 1.0990 Frc consts -- 0.5365 0.4865 0.3042 IR Inten -- 0.8511 0.5522 1.3040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.08 -0.01 -0.07 0.07 0.00 0.00 0.01 2 1 -0.02 -0.18 0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 3 1 -0.15 0.01 -0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 4 6 0.07 -0.02 0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 5 1 0.25 -0.06 0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 6 6 -0.07 -0.02 -0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 7 1 -0.25 -0.07 -0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 8 6 0.13 0.00 0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 9 1 0.02 -0.18 -0.02 0.09 -0.48 -0.19 0.01 -0.03 0.01 10 1 0.15 0.01 0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 11 6 -0.26 0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 12 6 0.26 0.04 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 13 1 -0.24 0.03 -0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 14 1 -0.24 0.02 -0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 15 1 0.24 0.02 0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 16 1 0.24 0.03 0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 10 11 12 A A A Frequencies -- 729.5511 816.7371 876.1259 Red. masses -- 1.1438 1.2524 1.0229 Frc consts -- 0.3587 0.4922 0.4626 IR Inten -- 20.2358 0.3716 0.3621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 2 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 -0.04 -0.01 -0.01 3 1 0.35 -0.11 0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 4 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 0.01 0.00 0.00 5 1 0.31 -0.03 0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 6 6 -0.05 0.00 -0.04 0.07 0.02 0.03 0.01 0.00 0.00 7 1 0.31 0.03 0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 8 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 9 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 -0.03 0.01 -0.01 10 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 11 6 0.02 0.00 0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 12 6 0.02 0.00 0.02 0.04 0.01 0.02 0.01 0.00 -0.02 13 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 14 1 -0.01 0.01 0.02 -0.04 -0.02 -0.04 0.09 0.42 0.26 15 1 -0.01 -0.01 0.02 0.04 -0.02 0.03 0.09 -0.42 0.26 16 1 0.00 0.02 0.02 0.04 0.03 0.04 -0.23 0.42 0.13 13 14 15 A A A Frequencies -- 916.0716 923.1856 938.3234 Red. masses -- 1.2158 1.1514 1.0718 Frc consts -- 0.6011 0.5782 0.5560 IR Inten -- 2.3653 29.1869 0.9568 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 2 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.02 3 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 4 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 5 1 0.08 -0.02 0.07 -0.38 0.05 -0.32 0.01 0.02 -0.03 6 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 7 1 0.08 0.02 0.07 -0.38 -0.05 -0.32 -0.01 0.02 0.03 8 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 9 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.06 0.00 0.02 10 1 0.32 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 12 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 13 1 -0.28 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 14 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 15 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.03 0.14 16 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 16 17 18 A A A Frequencies -- 984.3148 992.5721 1046.1542 Red. masses -- 1.4583 1.2842 1.0831 Frc consts -- 0.8325 0.7454 0.6984 IR Inten -- 4.6478 2.4817 1.3637 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 2 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 3 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 4 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 5 1 0.49 -0.04 0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 6 6 0.11 0.02 0.08 0.03 0.03 0.02 0.01 0.00 0.00 7 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 8 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 9 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 10 1 0.15 0.02 0.06 -0.27 0.11 0.42 0.27 0.06 0.16 11 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.02 12 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 13 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.05 -0.32 -0.07 -0.17 14 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.27 -0.12 -0.11 15 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 16 1 0.01 -0.02 0.00 -0.12 0.03 -0.05 0.32 -0.06 0.17 19 20 21 A A A Frequencies -- 1088.5031 1100.4551 1101.0486 Red. masses -- 1.5743 1.2175 1.3473 Frc consts -- 1.0990 0.8687 0.9623 IR Inten -- 0.1032 32.6394 2.6483 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.05 0.07 -0.03 0.05 -0.03 0.05 -0.01 2 1 -0.37 -0.22 0.02 -0.39 0.10 -0.14 0.13 -0.16 0.11 3 1 0.21 0.11 -0.36 -0.36 0.04 -0.11 0.29 0.01 -0.05 4 6 0.01 -0.06 -0.08 0.00 0.00 -0.02 0.02 -0.04 -0.02 5 1 0.01 -0.21 0.02 0.01 -0.01 0.00 0.00 -0.15 0.04 6 6 -0.01 -0.06 0.08 0.01 0.02 -0.03 -0.02 -0.03 0.01 7 1 -0.01 -0.21 -0.02 0.01 0.08 0.02 0.00 -0.12 -0.03 8 6 -0.04 0.09 -0.05 0.05 0.00 0.04 0.07 0.06 0.04 9 1 0.36 -0.22 -0.02 -0.27 0.00 -0.06 -0.33 -0.19 -0.17 10 1 -0.21 0.11 0.36 -0.16 -0.04 -0.13 -0.44 -0.01 -0.02 11 6 -0.04 -0.01 -0.01 0.02 0.00 0.01 0.09 0.02 0.03 12 6 0.04 -0.01 0.01 0.06 -0.01 0.03 -0.06 0.01 -0.02 13 1 0.12 0.04 0.06 -0.23 -0.06 -0.11 -0.35 -0.12 -0.17 14 1 0.19 0.01 0.04 -0.26 -0.09 -0.09 -0.39 -0.07 -0.10 15 1 -0.20 0.02 -0.04 -0.42 0.11 -0.13 0.19 -0.01 0.04 16 1 -0.12 0.04 -0.06 -0.37 0.11 -0.18 0.17 -0.07 0.08 22 23 24 A A A Frequencies -- 1170.4503 1208.2604 1267.9986 Red. masses -- 1.4782 1.1967 1.1694 Frc consts -- 1.1931 1.0293 1.1078 IR Inten -- 0.0812 0.2404 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 2 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 3 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 4 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 5 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 6 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 7 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 8 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 9 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 10 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.13 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 14 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 15 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 16 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.5330 1370.8085 1393.0233 Red. masses -- 1.1956 1.2506 1.1028 Frc consts -- 1.2906 1.3846 1.2609 IR Inten -- 0.0217 0.4065 0.7615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 -0.02 -0.02 0.03 2 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 0.13 0.39 -0.10 3 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 0.21 0.03 -0.40 4 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 -0.03 -0.03 0.03 5 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 0.03 0.12 -0.03 6 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 0.03 -0.03 -0.03 7 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 -0.03 0.12 0.03 8 6 -0.02 0.02 0.04 0.04 0.00 -0.04 0.02 -0.02 -0.03 9 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 -0.13 0.39 0.10 10 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 -0.21 0.02 0.40 11 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 12 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 13 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 0.02 0.18 -0.13 14 1 -0.07 0.39 0.17 -0.11 0.26 0.12 -0.07 0.17 0.10 15 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 0.07 0.17 -0.10 16 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 -0.02 0.18 0.13 28 29 30 A A A Frequencies -- 1395.4137 1484.0305 1540.5424 Red. masses -- 1.1156 1.8356 3.8000 Frc consts -- 1.2798 2.3818 5.3135 IR Inten -- 0.2635 0.9751 3.6654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 2 1 0.08 0.19 -0.04 0.03 0.42 -0.07 -0.19 0.02 -0.08 3 1 0.11 0.01 -0.19 0.20 -0.03 -0.43 -0.22 0.00 0.09 4 6 -0.01 -0.02 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 5 1 0.02 0.07 -0.02 0.09 0.07 -0.12 -0.12 -0.05 0.06 6 6 0.01 -0.02 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 7 1 -0.02 0.07 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.06 8 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 9 1 -0.08 0.19 0.04 0.03 -0.42 -0.07 -0.19 -0.03 -0.08 10 1 -0.11 0.01 0.19 0.20 0.03 -0.43 -0.21 0.00 0.09 11 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 12 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 13 1 -0.03 -0.35 0.26 0.05 -0.04 0.10 0.08 -0.11 0.33 14 1 0.16 -0.37 -0.21 0.08 -0.04 -0.04 0.28 -0.12 -0.18 15 1 -0.16 -0.37 0.21 0.08 0.04 -0.04 0.28 0.12 -0.18 16 1 0.03 -0.35 -0.26 0.05 0.04 0.10 0.08 0.11 0.33 31 32 33 A A A Frequencies -- 1689.2423 1720.1567 3144.4994 Red. masses -- 6.6488 8.8686 1.0978 Frc consts -- 11.1784 15.4612 6.3956 IR Inten -- 3.8856 0.0629 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.19 0.20 -0.10 -0.15 0.12 0.00 0.01 0.01 2 1 -0.06 0.21 0.09 -0.12 0.18 0.00 0.05 -0.05 -0.16 3 1 0.04 -0.16 -0.16 -0.08 -0.11 0.03 -0.01 -0.08 -0.01 4 6 0.23 0.20 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 5 1 -0.05 -0.36 -0.01 -0.07 -0.01 -0.01 -0.05 0.04 0.06 6 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 7 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 0.05 0.05 -0.07 8 6 0.20 -0.19 -0.20 -0.09 0.14 0.12 0.00 0.01 -0.01 9 1 0.06 0.21 -0.09 -0.12 -0.17 -0.01 -0.05 -0.06 0.17 10 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 0.01 -0.09 0.01 11 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 12 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 13 1 -0.05 -0.03 -0.02 0.13 0.03 -0.14 0.25 -0.26 -0.35 14 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 0.06 0.24 -0.38 15 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 -0.06 0.24 0.38 16 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 -0.25 -0.26 0.34 34 35 36 A A A Frequencies -- 3149.1550 3150.5101 3173.9266 Red. masses -- 1.0935 1.0908 1.0856 Frc consts -- 6.3891 6.3791 6.4436 IR Inten -- 3.0496 0.9821 12.0407 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.04 0.01 -0.04 -0.04 0.01 -0.02 -0.02 2 1 -0.14 0.16 0.46 -0.15 0.18 0.51 -0.08 0.09 0.27 3 1 0.04 0.26 0.02 0.04 0.31 0.02 0.03 0.21 0.02 4 6 -0.01 0.01 0.01 -0.02 0.01 0.02 0.02 -0.02 -0.03 5 1 0.12 -0.11 -0.15 0.21 -0.19 -0.27 -0.32 0.28 0.42 6 6 -0.01 -0.01 0.02 0.01 0.01 -0.02 -0.03 -0.02 0.03 7 1 0.16 0.15 -0.21 -0.17 -0.16 0.22 0.33 0.29 -0.42 8 6 0.01 0.04 -0.05 -0.01 -0.03 0.03 -0.01 -0.03 0.02 9 1 -0.17 -0.20 0.57 0.11 0.13 -0.38 0.08 0.09 -0.27 10 1 0.04 -0.33 0.02 -0.03 0.23 -0.02 -0.03 0.22 -0.02 11 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 13 1 0.01 -0.01 -0.02 0.08 -0.09 -0.11 0.01 -0.01 -0.02 14 1 0.00 0.00 0.00 0.02 0.08 -0.12 0.00 0.02 -0.04 15 1 0.01 -0.03 -0.04 -0.02 0.07 0.12 0.00 0.01 0.02 16 1 0.04 0.04 -0.05 -0.08 -0.08 0.11 0.01 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.0369 3182.6285 3187.0757 Red. masses -- 1.1084 1.0862 1.0507 Frc consts -- 6.5792 6.4826 6.2878 IR Inten -- 7.3923 42.1681 18.5193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 2 1 0.00 0.00 -0.02 -0.07 0.08 0.23 0.02 -0.02 -0.06 3 1 -0.01 -0.05 -0.01 0.01 0.10 0.00 0.01 0.07 0.01 4 6 0.00 0.00 0.00 0.03 -0.02 -0.04 0.00 0.00 0.00 5 1 -0.03 0.03 0.04 -0.35 0.31 0.45 0.04 -0.03 -0.05 6 6 0.00 0.00 0.00 0.03 0.02 -0.04 0.00 0.00 0.00 7 1 -0.05 -0.04 0.06 -0.35 -0.31 0.45 0.04 0.03 -0.05 8 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.07 -0.07 0.22 0.02 0.02 -0.06 10 1 0.00 0.04 -0.01 0.01 -0.09 0.00 0.01 -0.07 0.01 11 6 -0.03 0.01 0.06 0.00 -0.01 0.00 0.01 -0.04 0.02 12 6 -0.03 -0.01 0.06 0.00 0.01 0.00 0.01 0.04 0.02 13 1 0.28 -0.30 -0.40 -0.04 0.04 0.06 -0.19 0.18 0.29 14 1 0.05 0.21 -0.32 0.01 0.02 -0.03 0.09 0.28 -0.50 15 1 0.05 -0.22 -0.33 0.01 -0.02 -0.03 0.09 -0.28 -0.49 16 1 0.28 0.30 -0.40 -0.04 -0.04 0.06 -0.19 -0.18 0.29 40 41 42 A A A Frequencies -- 3195.9933 3198.1197 3198.6282 Red. masses -- 1.0514 1.0546 1.0512 Frc consts -- 6.3277 6.3552 6.3368 IR Inten -- 1.0425 6.7713 39.7336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.01 0.03 -0.01 -0.01 -0.04 0.02 2 1 0.06 -0.09 -0.22 -0.07 0.10 0.23 0.09 -0.13 -0.30 3 1 0.04 0.39 0.06 -0.05 -0.51 -0.07 0.06 0.55 0.08 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 0.03 -0.02 -0.03 0.02 -0.01 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.01 0.02 0.01 -0.02 -0.03 -0.02 0.03 8 6 0.01 -0.03 -0.02 0.02 -0.04 -0.02 0.01 -0.01 -0.01 9 1 -0.07 -0.11 0.25 -0.09 -0.14 0.32 -0.04 -0.06 0.15 10 1 -0.05 0.47 -0.07 -0.07 0.66 -0.09 -0.02 0.24 -0.03 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 12 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 13 1 0.15 -0.15 -0.23 -0.09 0.09 0.13 -0.15 0.15 0.23 14 1 -0.06 -0.18 0.31 0.03 0.08 -0.15 0.05 0.17 -0.29 15 1 0.06 -0.18 -0.32 -0.01 0.03 0.05 -0.06 0.18 0.32 16 1 -0.16 -0.16 0.24 0.02 0.02 -0.03 0.17 0.17 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 412.39838 467.74321 735.31054 X 0.99964 -0.00039 -0.02693 Y 0.00039 1.00000 -0.00002 Z 0.02693 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21002 0.18517 0.11779 Rotational constants (GHZ): 4.37621 3.85840 2.45439 1 imaginary frequencies ignored. Zero-point vibrational energy 371805.1 (Joules/Mol) 88.86355 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.52 355.16 392.16 561.14 607.59 (Kelvin) 728.13 906.01 986.08 1049.66 1175.10 1260.55 1318.02 1328.26 1350.04 1416.21 1428.09 1505.18 1566.11 1583.31 1584.16 1684.01 1738.42 1824.37 1947.43 1972.29 2004.25 2007.69 2135.19 2216.49 2430.44 2474.92 4524.23 4530.93 4532.88 4566.57 4566.73 4579.09 4585.49 4598.32 4601.38 4602.11 Zero-point correction= 0.141613 (Hartree/Particle) Thermal correction to Energy= 0.147790 Thermal correction to Enthalpy= 0.148734 Thermal correction to Gibbs Free Energy= 0.112353 Sum of electronic and zero-point Energies= 0.253242 Sum of electronic and thermal Energies= 0.259419 Sum of electronic and thermal Enthalpies= 0.260363 Sum of electronic and thermal Free Energies= 0.223982 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.739 23.885 76.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.962 17.924 10.987 Vibration 1 0.617 1.906 2.710 Vibration 2 0.661 1.768 1.753 Vibration 3 0.676 1.724 1.580 Vibration 4 0.758 1.492 1.000 Vibration 5 0.785 1.422 0.884 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.209544D-51 -51.678725 -118.994661 Total V=0 0.287499D+14 13.458636 30.989654 Vib (Bot) 0.531782D-64 -64.274266 -147.996967 Vib (Bot) 1 0.138040D+01 0.140003 0.322370 Vib (Bot) 2 0.791826D+00 -0.101370 -0.233414 Vib (Bot) 3 0.708107D+00 -0.149901 -0.345160 Vib (Bot) 4 0.460320D+00 -0.336940 -0.775833 Vib (Bot) 5 0.415064D+00 -0.381885 -0.879322 Vib (Bot) 6 0.323006D+00 -0.490789 -1.130083 Vib (V=0) 0.729616D+01 0.863094 1.987348 Vib (V=0) 1 0.196816D+01 0.294060 0.677099 Vib (V=0) 2 0.143648D+01 0.157298 0.362193 Vib (V=0) 3 0.136684D+01 0.135718 0.312503 Vib (V=0) 4 0.117963D+01 0.071745 0.165199 Vib (V=0) 5 0.114983D+01 0.060633 0.139614 Vib (V=0) 6 0.109526D+01 0.039517 0.090991 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134817D+06 5.129744 11.811672 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031735 0.000048943 -0.000108900 2 1 -0.000019258 -0.000014139 0.000012622 3 1 0.000019324 -0.000038029 0.000026858 4 6 0.000033556 0.000051455 0.000017374 5 1 -0.000045631 0.000065149 0.000034960 6 6 -0.000052068 0.000060306 0.000090891 7 1 -0.000051530 -0.000052299 0.000052025 8 6 0.000118687 -0.000147686 -0.000151100 9 1 0.000011680 0.000020659 -0.000009445 10 1 0.000014130 -0.000008005 0.000002028 11 6 -0.000028342 -0.000014400 -0.000001489 12 6 0.000045343 0.000027164 0.000036669 13 1 -0.000006752 0.000009943 -0.000003498 14 1 -0.000007840 0.000010207 -0.000001274 15 1 -0.000007188 -0.000009414 0.000012850 16 1 0.000007623 -0.000009853 -0.000010572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151100 RMS 0.000049699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000235587 RMS 0.000042326 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07093 0.00770 0.01251 0.01352 0.01740 Eigenvalues --- 0.01984 0.02156 0.02336 0.02496 0.02621 Eigenvalues --- 0.02685 0.02791 0.02955 0.02979 0.03292 Eigenvalues --- 0.07579 0.09231 0.09527 0.09794 0.10046 Eigenvalues --- 0.11304 0.11638 0.12155 0.12469 0.12654 Eigenvalues --- 0.13739 0.15653 0.18338 0.33637 0.34129 Eigenvalues --- 0.34508 0.34704 0.34935 0.35748 0.35866 Eigenvalues --- 0.36310 0.36456 0.37681 0.43868 0.64226 Eigenvalues --- 0.66657 0.747741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01131 -0.01974 -0.13022 0.40161 0.07906 R6 R7 R8 R9 R10 1 0.08355 0.09477 0.20097 0.00351 0.12311 R11 R12 R13 R14 R15 1 0.14626 0.00354 -0.13042 0.14632 -0.01139 R16 R17 R18 R19 R20 1 -0.01986 0.40228 0.08361 0.07888 0.09477 R21 R22 R23 R24 R25 1 0.20161 -0.14744 -0.00910 -0.00877 -0.00877 R26 A1 A2 A3 A4 1 -0.00907 -0.00465 0.05590 0.06056 0.00985 A5 A6 A7 A8 A9 1 0.04045 -0.04996 -0.04981 0.04038 0.00977 A10 A11 A12 A13 A14 1 0.05589 0.06076 -0.00449 0.06654 0.06555 A15 A16 A17 A18 D1 1 -0.01366 0.06540 0.06641 -0.01369 0.20866 D2 D3 D4 D5 D6 1 0.20575 -0.10622 -0.10914 -0.00294 -0.00003 D7 D8 D9 D10 D11 1 0.00000 0.00292 -0.20580 0.10951 -0.20873 D12 D13 D14 D15 D16 1 0.10658 0.29845 0.00007 -0.00008 -0.29847 Angle between quadratic step and forces= 65.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041585 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08004 0.00003 0.00000 0.00008 0.00008 2.08012 R2 2.07646 0.00001 0.00000 0.00011 0.00011 2.07657 R3 2.61143 -0.00003 0.00000 -0.00006 -0.00006 2.61137 R4 4.00552 -0.00001 0.00000 -0.00076 -0.00076 4.00476 R5 4.54016 -0.00001 0.00000 -0.00066 -0.00066 4.53950 R6 4.51867 -0.00002 0.00000 -0.00068 -0.00068 4.51800 R7 4.47746 -0.00004 0.00000 -0.00113 -0.00113 4.47633 R8 4.86835 0.00003 0.00000 0.00037 0.00037 4.86871 R9 2.08234 -0.00008 0.00000 -0.00019 -0.00019 2.08216 R10 2.64094 -0.00012 0.00000 -0.00012 -0.00012 2.64081 R11 5.12365 0.00001 0.00000 0.00022 0.00022 5.12388 R12 2.08235 -0.00009 0.00000 -0.00019 -0.00019 2.08216 R13 2.61177 -0.00024 0.00000 -0.00040 -0.00040 2.61137 R14 5.12293 0.00000 0.00000 0.00095 0.00095 5.12387 R15 2.08016 -0.00001 0.00000 -0.00003 -0.00003 2.08012 R16 2.07656 0.00000 0.00000 0.00001 0.00001 2.07657 R17 4.00413 0.00001 0.00000 0.00063 0.00063 4.00476 R18 4.51750 0.00002 0.00000 0.00050 0.00050 4.51800 R19 4.53905 0.00002 0.00000 0.00045 0.00045 4.53950 R20 4.47628 -0.00003 0.00000 0.00005 0.00005 4.47633 R21 4.86802 -0.00001 0.00000 0.00070 0.00070 4.86871 R22 2.61341 0.00000 0.00000 -0.00004 -0.00004 2.61337 R23 2.07908 0.00000 0.00000 0.00000 0.00000 2.07909 R24 2.07798 -0.00001 0.00000 0.00000 0.00000 2.07799 R25 2.07798 0.00000 0.00000 0.00001 0.00001 2.07799 R26 2.07907 0.00000 0.00000 0.00002 0.00002 2.07909 A1 2.00300 -0.00003 0.00000 -0.00035 -0.00035 2.00265 A2 2.11608 0.00001 0.00000 0.00003 0.00003 2.11610 A3 2.09437 0.00001 0.00000 0.00000 0.00000 2.09437 A4 2.08808 0.00001 0.00000 0.00011 0.00011 2.08819 A5 2.11489 0.00005 0.00000 0.00017 0.00017 2.11506 A6 2.06671 -0.00006 0.00000 -0.00036 -0.00036 2.06635 A7 2.06659 -0.00002 0.00000 -0.00023 -0.00023 2.06635 A8 2.11493 0.00002 0.00000 0.00013 0.00013 2.11506 A9 2.08813 0.00000 0.00000 0.00006 0.00006 2.08819 A10 2.11598 0.00001 0.00000 0.00012 0.00012 2.11610 A11 2.09442 -0.00002 0.00000 -0.00005 -0.00005 2.09437 A12 2.00278 0.00000 0.00000 -0.00013 -0.00013 2.00265 A13 2.09410 0.00001 0.00000 0.00012 0.00012 2.09422 A14 2.09441 0.00002 0.00000 0.00013 0.00013 2.09454 A15 2.01209 -0.00002 0.00000 -0.00011 -0.00011 2.01197 A16 2.09449 0.00001 0.00000 0.00005 0.00005 2.09454 A17 2.09419 0.00000 0.00000 0.00004 0.00004 2.09422 A18 2.01223 -0.00002 0.00000 -0.00025 -0.00025 2.01197 D1 2.71632 -0.00001 0.00000 0.00008 0.00008 2.71639 D2 -0.60397 -0.00003 0.00000 -0.00045 -0.00045 -0.60442 D3 -0.01228 0.00002 0.00000 0.00107 0.00107 -0.01121 D4 2.95062 0.00000 0.00000 0.00054 0.00054 2.95116 D5 -2.96500 0.00002 0.00000 0.00046 0.00046 -2.96455 D6 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.96488 -0.00002 0.00000 -0.00033 -0.00033 2.96455 D9 0.60407 0.00004 0.00000 0.00035 0.00035 0.60442 D10 -2.95131 0.00000 0.00000 0.00015 0.00015 -2.95116 D11 -2.71640 0.00002 0.00000 0.00001 0.00001 -2.71639 D12 0.01140 -0.00002 0.00000 -0.00019 -0.00019 0.01121 D13 2.69681 0.00000 0.00000 -0.00014 -0.00014 2.69667 D14 -0.00035 0.00002 0.00000 0.00035 0.00035 0.00000 D15 0.00045 -0.00002 0.00000 -0.00045 -0.00045 0.00000 D16 -2.69672 0.00000 0.00000 0.00004 0.00004 -2.69667 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000910 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-1.964127D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0988 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,12) 2.1196 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4025 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3912 -DE/DX = 0.0 ! ! R7 R(2,12) 2.3694 -DE/DX = 0.0 ! ! R8 R(3,12) 2.5762 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1019 -DE/DX = -0.0001 ! ! R10 R(4,6) 1.3975 -DE/DX = -0.0001 ! ! R11 R(4,12) 2.7113 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1019 -DE/DX = -0.0001 ! ! R13 R(6,8) 1.3821 -DE/DX = -0.0002 ! ! R14 R(6,11) 2.7109 -DE/DX = 0.0 ! ! R15 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R17 R(8,11) 2.1189 -DE/DX = 0.0 ! ! R18 R(8,13) 2.3906 -DE/DX = 0.0 ! ! R19 R(8,14) 2.402 -DE/DX = 0.0 ! ! R20 R(9,11) 2.3687 -DE/DX = 0.0 ! ! R21 R(10,11) 2.576 -DE/DX = 0.0 ! ! R22 R(11,12) 1.383 -DE/DX = 0.0 ! ! R23 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R24 R(11,14) 1.0996 -DE/DX = 0.0 ! ! R25 R(12,15) 1.0996 -DE/DX = 0.0 ! ! R26 R(12,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7633 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2422 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9988 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6379 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.1742 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.4136 -DE/DX = -0.0001 ! ! A7 A(4,6,7) 118.4066 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.1766 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.641 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.2368 -DE/DX = 0.0 ! ! A11 A(6,8,10) 120.0015 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.7509 -DE/DX = 0.0 ! ! A13 A(12,11,13) 119.9833 -DE/DX = 0.0 ! ! A14 A(12,11,14) 120.0011 -DE/DX = 0.0 ! ! A15 A(13,11,14) 115.2842 -DE/DX = 0.0 ! ! A16 A(11,12,15) 120.0056 -DE/DX = 0.0 ! ! A17 A(11,12,16) 119.9881 -DE/DX = 0.0 ! ! A18 A(15,12,16) 115.292 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.6334 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -34.6052 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.7036 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 169.0578 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -169.8822 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.0084 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0011 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 169.875 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 34.6107 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -169.0978 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -155.6385 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.653 -DE/DX = 0.0 ! ! D13 D(13,11,12,15) 154.516 -DE/DX = 0.0 ! ! D14 D(13,11,12,16) -0.0201 -DE/DX = 0.0 ! ! D15 D(14,11,12,15) 0.0256 -DE/DX = 0.0 ! ! D16 D(14,11,12,16) -154.5104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C6H10|PCUSER|09-Dec-2010|0||#N Geom=AllChec k Guess=Read SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1 |C,0.3849316765,-1.4134400073,0.513853476|H,0.0879576698,-1.0468209587 ,1.5083177224|H,0.2753263631,-2.4974443999,0.3713160875|C,1.2564631322 ,-0.6963395868,-0.2835587129|H,1.8471678586,-1.2194763105,-1.052742265 3|C,1.2536387811,0.7011806414,-0.2835491898|H,1.8422501844,1.226594540 7,-1.052791119|C,0.3790063691,1.4148858967,0.5138305036|H,0.0834723504 ,1.0470337187,1.5083360024|H,0.2655224112,2.4986036225,0.3717299614|C, -1.457116654,0.6886842833,-0.2549330324|C,-1.4547075757,-0.6942724336, -0.2551475512|H,-2.0049248076,1.2374342587,0.5255982606|H,-1.300755255 ,1.2389320078,-1.1940532368|H,-1.2960181391,-1.2437530322,-1.194320816 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 21:18:29 2010.