Entering Link 1 = C:\G03W\l1.exe PID= 2716. 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 21-Mar-2011 ****************************************** %mem=500MB %chk=H:\COMP_MODULE_3\DIELSALDER\Butadiene\TS\TS_GUESS_3_kga08.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/5=1,10=4,11=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=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=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; ---------------- TS_GUESS_3_kga08 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.77752 -0.47967 -0.11906 C -0.98392 0.68014 0.51074 H -1.48198 -1.40113 0.33752 H -2.82301 -0.31901 0.04232 H -1.50848 1.46855 1.0089 C 0.3692 0.71588 0.4449 C 1.15792 -0.40213 -0.2619 H 0.89737 1.53209 0.89182 H 2.20422 -0.18623 -0.20232 H 0.95701 -1.33671 0.21884 C -1.10388 -0.93199 -1.83735 C 0.24925 -0.89625 -1.9032 H -1.69621 -1.73051 -2.23285 H 0.12419 -0.11892 -2.62778 H -1.09083 -0.15101 -2.56865 H 0.84164 -1.66348 -2.35635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.9002 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.4575 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.07 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.3552 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.2568 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.54 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(7,12) 1.94 calculate D2E/DX2 analytically ! ! R14 R(7,16) 2.4653 calculate D2E/DX2 analytically ! ! R15 R(10,12) 2.2799 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.3552 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.3738 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.1937 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 109.5619 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.5172 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.9656 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 119.5171 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 120.9656 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 119.5171 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.5172 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 109.1937 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 109.3738 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 109.5619 calculate D2E/DX2 analytically ! ! A13 A(12,11,13) 123.6733 calculate D2E/DX2 analytically ! ! A14 A(12,11,15) 86.2941 calculate D2E/DX2 analytically ! ! A15 A(13,11,15) 107.3872 calculate D2E/DX2 analytically ! ! A16 A(11,12,14) 86.2941 calculate D2E/DX2 analytically ! ! A17 A(11,12,16) 123.6733 calculate D2E/DX2 analytically ! ! A18 A(14,12,16) 107.3872 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -119.7893 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 60.1174 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.0933 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) -179.9067 calculate D2E/DX2 analytically ! ! D7 D(5,2,6,7) 179.9067 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,6,7,9) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,6,7,10) -60.1174 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) -0.0934 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) 119.7893 calculate D2E/DX2 analytically ! ! D13 D(13,11,12,14) 108.462 calculate D2E/DX2 analytically ! ! D14 D(13,11,12,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(15,11,12,14) 0.0 calculate D2E/DX2 analytically ! ! D16 D(15,11,12,16) -108.462 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 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 -1.777519 -0.479666 -0.119056 2 6 0 -0.983924 0.680144 0.510744 3 1 0 -1.481976 -1.401127 0.337523 4 1 0 -2.823009 -0.319013 0.042318 5 1 0 -1.508484 1.468547 1.008898 6 6 0 0.369203 0.715883 0.444898 7 6 0 1.157919 -0.402134 -0.261902 8 1 0 0.897372 1.532091 0.891823 9 1 0 2.204215 -0.186233 -0.202319 10 1 0 0.957011 -1.336708 0.218835 11 6 0 -1.103879 -0.931992 -1.837353 12 6 0 0.249248 -0.896253 -1.903200 13 1 0 -1.696212 -1.730506 -2.232849 14 1 0 0.124191 -0.118920 -2.627779 15 1 0 -1.090828 -0.151012 -2.568653 16 1 0 0.841638 -1.663476 -2.356348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.147033 0.000000 4 H 1.070000 2.144754 1.748280 0.000000 5 H 2.267200 1.070000 2.947283 2.420253 0.000000 6 C 2.521071 1.355200 2.814272 3.379837 2.100074 7 C 2.939934 2.521071 2.885540 3.993400 3.496296 8 H 3.496296 2.100074 3.817370 4.241401 2.409541 9 H 3.993400 3.379837 3.918598 5.034924 4.241401 10 H 2.885540 2.814272 2.442723 3.918598 3.817370 11 C 1.900246 2.850777 2.256796 2.619983 3.745322 12 C 2.732123 3.135740 2.876260 3.681984 4.142730 13 H 2.457506 3.721007 2.600231 2.904887 4.558301 14 H 3.168647 3.422974 3.607886 3.981889 4.290816 15 H 2.565167 3.191385 3.187733 3.137809 3.949212 16 H 3.642370 4.128613 3.567204 4.581573 5.163092 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.267200 0.000000 9 H 2.144754 1.070000 2.420253 0.000000 10 H 2.147033 1.070000 2.947283 1.748280 0.000000 11 C 3.177127 2.806871 4.186301 3.764702 2.939213 12 C 2.850777 1.940024 3.758865 2.686824 2.279904 13 H 4.173858 3.714198 5.209107 4.660597 3.633927 14 H 3.193473 2.597341 3.963741 3.195918 3.206214 15 H 3.459001 3.231257 4.331359 4.056857 3.656448 16 H 3.705606 2.465303 4.556903 2.945964 2.598395 11 12 13 14 15 11 C 0.000000 12 C 1.355200 0.000000 13 H 1.070000 2.142303 0.000000 14 H 1.671531 1.070000 2.463137 0.000000 15 H 1.070000 1.671531 1.724545 1.216879 0.000000 16 H 2.142303 1.070000 2.541737 1.724545 2.463137 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 0.111876 1.464961 0.370158 2 6 0 1.347596 0.768365 -0.229299 3 1 0 0.024811 1.205138 1.404475 4 1 0 0.224861 2.524739 0.275264 5 1 0 2.135491 1.359843 -0.646762 6 6 0 1.452582 -0.582754 -0.234134 7 6 0 0.339630 -1.466119 0.359669 8 1 0 2.322156 -1.042441 -0.655359 9 1 0 0.614911 -2.495022 0.257301 10 1 0 0.214047 -1.230228 1.395760 11 6 0 -1.496731 0.595400 -0.146737 12 6 0 -1.391745 -0.755719 -0.151572 13 1 0 -2.320481 1.124909 0.284489 14 1 0 -1.588601 -0.697888 -1.201716 15 1 0 -1.682872 0.515326 -1.197375 16 1 0 -2.123575 -1.409173 0.275421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6144775 3.6722627 2.2858479 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 124.5814385702 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, 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= 0.701D+00 DiagD=T ESCF= 12.890147 Diff= 0.855D+01 RMSDP= 0.243D+00. It= 2 PL= 0.561D-01 DiagD=T ESCF= 6.671670 Diff=-0.622D+01 RMSDP= 0.720D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= 6.187342 Diff=-0.484D+00 RMSDP= 0.363D-02. It= 4 PL= 0.326D-02 DiagD=F ESCF= 6.104440 Diff=-0.829D-01 RMSDP= 0.535D-03. It= 5 PL= 0.153D-02 DiagD=F ESCF= 6.126299 Diff= 0.219D-01 RMSDP= 0.271D-03. 3-point extrapolation. It= 6 PL= 0.722D-03 DiagD=F ESCF= 6.125844 Diff=-0.455D-03 RMSDP= 0.273D-03. It= 7 PL= 0.619D-01 DiagD=F ESCF= 4.923251 Diff=-0.120D+01 RMSDP= 0.118D-01. It= 8 PL= 0.260D-01 DiagD=F ESCF= 6.444744 Diff= 0.152D+01 RMSDP= 0.585D-02. It= 9 PL= 0.139D-01 DiagD=F ESCF= 6.213123 Diff=-0.232D+00 RMSDP= 0.671D-02. It= 10 PL= 0.134D-02 DiagD=F ESCF= 6.034557 Diff=-0.179D+00 RMSDP= 0.371D-03. It= 11 PL= 0.778D-03 DiagD=F ESCF= 6.125894 Diff= 0.913D-01 RMSDP= 0.166D-03. It= 12 PL= 0.370D-03 DiagD=F ESCF= 6.125743 Diff=-0.151D-03 RMSDP= 0.179D-03. It= 13 PL= 0.382D-04 DiagD=F ESCF= 6.125622 Diff=-0.121D-03 RMSDP= 0.156D-04. It= 14 PL= 0.208D-04 DiagD=F ESCF= 6.125676 Diff= 0.534D-04 RMSDP= 0.862D-05. 3-point extrapolation. It= 15 PL= 0.121D-04 DiagD=F ESCF= 6.125675 Diff=-0.396D-06 RMSDP= 0.118D-04. It= 16 PL= 0.627D-04 DiagD=F ESCF= 6.125674 Diff=-0.142D-05 RMSDP= 0.183D-04. It= 17 PL= 0.262D-04 DiagD=F ESCF= 6.125676 Diff= 0.211D-05 RMSDP= 0.106D-04. It= 18 PL= 0.152D-04 DiagD=F ESCF= 6.125675 Diff=-0.596D-06 RMSDP= 0.147D-04. It= 19 PL= 0.102D-05 DiagD=F ESCF= 6.125675 Diff=-0.726D-06 RMSDP= 0.243D-06. It= 20 PL= 0.384D-06 DiagD=F ESCF= 6.125675 Diff= 0.431D-06 RMSDP= 0.144D-06. It= 21 PL= 0.236D-06 DiagD=F ESCF= 6.125675 Diff=-0.120D-09 RMSDP= 0.150D-06. It= 22 PL= 0.420D-07 DiagD=F ESCF= 6.125675 Diff=-0.741D-10 RMSDP= 0.152D-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= 33 J= 31 Difference= 8.9551333083D-05 Max difference between analytic and numerical forces: I= 5 Difference= 1.0012384219D-04 Energy= 0.225118819304 NIter= 23. Dipole moment= -0.089155 -0.003803 0.056923 ********************************************************************** 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 -- -1.36125 -1.22892 -1.07413 -0.92342 -0.79407 Alpha occ. eigenvalues -- -0.67824 -0.60863 -0.59833 -0.52089 -0.50536 Alpha occ. eigenvalues -- -0.48733 -0.48029 -0.44779 -0.44350 -0.38701 Alpha occ. eigenvalues -- -0.36266 -0.34879 Alpha virt. eigenvalues -- 0.03985 0.05961 0.10998 0.14205 0.15473 Alpha virt. eigenvalues -- 0.15741 0.16544 0.17005 0.17913 0.18523 Alpha virt. eigenvalues -- 0.18753 0.18869 0.19322 0.19381 0.21248 Alpha virt. eigenvalues -- 0.21411 0.22066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114895 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174740 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.920607 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.905835 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877414 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174760 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 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 H 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 C 4.118190 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878035 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.902537 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.921216 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.168355 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.168264 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 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 0.906599 0.000000 0.000000 0.000000 14 H 0.000000 0.930618 0.000000 0.000000 15 H 0.000000 0.000000 0.928561 0.000000 16 H 0.000000 0.000000 0.000000 0.909375 Mulliken atomic charges: 1 1 C -0.114895 2 C -0.174740 3 H 0.079393 4 H 0.094165 5 H 0.122586 6 C -0.174760 7 C -0.118190 8 H 0.121965 9 H 0.097463 10 H 0.078784 11 C -0.168355 12 C -0.168264 13 H 0.093401 14 H 0.069382 15 H 0.071439 16 H 0.090625 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058663 2 C -0.052154 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.052795 7 C 0.058057 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.003515 12 C -0.008257 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 0.042489 2 C -0.163628 3 H 0.002594 4 H 0.023773 5 H 0.099816 6 C -0.161977 7 C 0.043110 8 H 0.098408 9 H 0.025714 10 H -0.000414 11 C -0.053161 12 C -0.029188 13 H 0.024176 14 H 0.013130 15 H 0.017802 16 H 0.017424 Sum of APT charges= 0.00007 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068856 2 C -0.063812 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.063569 7 C 0.068411 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.011183 12 C 0.001365 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00007 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.075904835 0.036060713 -0.036586514 2 6 0.011698425 -0.053715747 -0.041688232 3 1 0.008671749 -0.026446568 0.013038622 4 1 -0.025053653 0.004252659 -0.018701587 5 1 -0.015425834 0.011016734 0.006365979 6 6 -0.012021591 -0.054957540 -0.039861287 7 6 -0.088226519 0.033966450 -0.021783079 8 1 0.015272767 0.012002435 0.004895616 9 1 0.022218897 0.005312167 -0.023525812 10 1 -0.005834830 -0.026689129 0.012671824 11 6 -0.152964109 0.003832922 0.103716257 12 6 0.168631531 0.008406479 0.077303545 13 1 -0.016028727 -0.028126417 0.007842615 14 1 0.083628929 0.053478210 -0.028685665 15 1 -0.088417885 0.048804495 -0.020640420 16 1 0.017946015 -0.027197862 0.005638139 ------------------------------------------------------------------- Cartesian Forces: Max 0.168631531 RMS 0.050869174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.225159460 RMS 0.054163186 Search for a saddle point. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02273 -0.02257 -0.00957 0.00947 0.00960 Eigenvalues --- 0.02165 0.03290 0.03549 0.03669 0.04365 Eigenvalues --- 0.04851 0.05348 0.07745 0.08387 0.08799 Eigenvalues --- 0.10902 0.10999 0.11578 0.13538 0.15307 Eigenvalues --- 0.16354 0.18721 0.19163 0.28768 0.31426 Eigenvalues --- 0.31860 0.35372 0.36729 0.37068 0.38328 Eigenvalues --- 0.39009 0.39553 0.40284 0.41203 0.42904 Eigenvalues --- 0.43733 0.46263 0.48036 0.68029 0.97839 Eigenvalues --- 1.06376 1.729661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.04434 -0.00391 -0.00331 0.33584 0.19708 R6 R7 R8 R9 R10 1 0.00418 0.01383 0.05578 -0.05657 0.00460 R11 R12 R13 R14 R15 1 -0.00732 -0.00849 0.52183 0.28439 0.15797 R16 R17 R18 R19 R20 1 -0.03867 -0.01291 0.00386 -0.01205 -0.02465 A1 A2 A3 A4 A5 1 0.03500 0.02407 0.02667 -0.01775 0.04506 A6 A7 A8 A9 A10 1 -0.02734 0.03538 -0.02912 -0.00625 0.04149 A11 A12 A13 A14 A15 1 0.05918 0.06175 0.08748 -0.01007 -0.03401 A16 A17 A18 D1 D2 1 0.03494 0.05725 0.13502 -0.06710 -0.08499 D3 D4 D5 D6 D7 1 0.00114 -0.01676 0.04259 0.03422 0.02470 D8 D9 D10 D11 D12 1 0.01633 0.03183 0.16800 0.04018 0.17635 D13 D14 D15 D16 1 0.35155 0.15537 0.38613 0.18994 RFO step: Lambda0=6.250419762D-02 Lambda=-2.08084768D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.07225241 RMS(Int)= 0.00303785 Iteration 2 RMS(Cart)= 0.00338267 RMS(Int)= 0.00030806 Iteration 3 RMS(Cart)= 0.00000842 RMS(Int)= 0.00030797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.05956 0.00000 -0.04343 -0.04343 2.86674 R2 2.02201 0.02192 0.00000 0.01046 0.01046 2.03247 R3 2.02201 0.02230 0.00000 0.01035 0.01035 2.03236 R4 3.59094 -0.09970 0.00000 0.00698 0.00698 3.59792 R5 4.64401 -0.00228 0.00000 0.03888 0.03888 4.68290 R6 2.02201 0.01864 0.00000 0.01034 0.01034 2.03235 R7 2.56096 -0.02309 0.00000 -0.00262 -0.00262 2.55833 R8 4.26473 0.01620 0.00000 0.02756 0.02756 4.29229 R9 2.91018 -0.06163 0.00000 -0.04839 -0.04839 2.86179 R10 2.02201 0.01874 0.00000 0.01049 0.01049 2.03250 R11 2.02201 0.02149 0.00000 0.00850 0.00850 2.03050 R12 2.02201 0.01672 0.00000 0.00779 0.00779 2.02979 R13 3.66611 -0.11577 0.00000 0.06454 0.06454 3.73065 R14 4.65875 0.00672 0.00000 0.07572 0.07572 4.73447 R15 4.30839 0.02532 0.00000 0.06301 0.06301 4.37140 R16 2.56096 0.22516 0.00000 0.03487 0.03487 2.59583 R17 2.02201 0.02851 0.00000 0.01425 0.01425 2.03626 R18 2.02201 0.04865 0.00000 0.01965 0.01965 2.04166 R19 2.02201 0.04850 0.00000 0.01369 0.01369 2.03570 R20 2.02201 0.02264 0.00000 0.00776 0.00776 2.02976 A1 1.90893 0.01338 0.00000 0.02014 0.01981 1.92874 A2 1.90579 0.02351 0.00000 0.02193 0.02160 1.92739 A3 1.91222 0.00411 0.00000 0.01094 0.01032 1.92254 A4 2.08597 -0.00214 0.00000 -0.00418 -0.00418 2.08179 A5 2.11125 -0.01022 0.00000 0.00243 0.00242 2.11367 A6 2.08597 0.01236 0.00000 0.00175 0.00175 2.08771 A7 2.11125 -0.01202 0.00000 -0.00137 -0.00138 2.10987 A8 2.08597 0.01309 0.00000 0.00134 0.00133 2.08730 A9 2.08597 -0.00107 0.00000 0.00004 0.00003 2.08600 A10 1.90579 0.02694 0.00000 0.02942 0.02866 1.93445 A11 1.90893 0.02055 0.00000 0.02930 0.02853 1.93747 A12 1.91222 0.00573 0.00000 0.02322 0.02184 1.93405 A13 2.15851 -0.00189 0.00000 -0.00390 -0.00391 2.15459 A14 1.50612 0.15960 0.00000 0.04929 0.04926 1.55537 A15 1.87426 -0.03739 0.00000 -0.01979 -0.01985 1.85442 A16 1.50612 0.16066 0.00000 0.06558 0.06551 1.57163 A17 2.15851 0.00761 0.00000 -0.01210 -0.01212 2.14638 A18 1.87426 -0.03661 0.00000 0.04088 0.04077 1.91504 D1 -2.09072 -0.01118 0.00000 -0.02860 -0.02884 -2.11956 D2 1.04925 -0.00934 0.00000 -0.03030 -0.03055 1.01870 D3 0.00163 0.01614 0.00000 0.01019 0.01043 0.01206 D4 3.14159 0.01799 0.00000 0.00848 0.00873 -3.13286 D5 0.00000 0.00342 0.00000 0.01443 0.01443 0.01443 D6 -3.13996 -0.00042 0.00000 0.00676 0.00676 -3.13321 D7 3.13996 0.00525 0.00000 0.01272 0.01272 -3.13050 D8 0.00000 0.00140 0.00000 0.00504 0.00504 0.00504 D9 3.14159 -0.02032 0.00000 -0.00524 -0.00578 3.13581 D10 -1.04925 0.01539 0.00000 0.05858 0.05912 -0.99013 D11 -0.00163 -0.01646 0.00000 0.00243 0.00190 0.00027 D12 2.09072 0.01925 0.00000 0.06626 0.06679 2.15751 D13 1.89302 0.06386 0.00000 0.14537 0.14544 2.03846 D14 0.00000 -0.00234 0.00000 0.05307 0.05305 0.05305 D15 0.00000 0.00079 0.00000 0.13639 0.13641 0.13641 D16 -1.89302 -0.06541 0.00000 0.04408 0.04401 -1.84901 Item Value Threshold Converged? Maximum Force 0.225159 0.000450 NO RMS Force 0.054163 0.000300 NO Maximum Displacement 0.244731 0.001800 NO RMS Displacement 0.073434 0.001200 NO Predicted change in Energy=-3.663536D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.759025 -0.481097 -0.101797 2 6 0 -0.972488 0.680276 0.476050 3 1 0 -1.471792 -1.403258 0.371381 4 1 0 -2.814964 -0.316163 0.018386 5 1 0 -1.501097 1.498737 0.931388 6 6 0 0.380421 0.700098 0.430777 7 6 0 1.153255 -0.430218 -0.216142 8 1 0 0.913929 1.532157 0.854873 9 1 0 2.210914 -0.247222 -0.167024 10 1 0 0.907632 -1.372976 0.236195 11 6 0 -1.109439 -0.959103 -1.826480 12 6 0 0.256986 -0.856418 -1.922726 13 1 0 -1.669211 -1.802259 -2.196398 14 1 0 0.148353 0.010586 -2.552772 15 1 0 -1.203537 -0.183066 -2.572249 16 1 0 0.865028 -1.590450 -2.417884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517015 0.000000 3 H 1.075537 2.145081 0.000000 4 H 1.075479 2.144077 1.763659 0.000000 5 H 2.248053 1.075471 2.955679 2.419438 0.000000 6 C 2.501217 1.353812 2.803270 3.378363 2.104411 7 C 2.914968 2.496219 2.860570 3.976779 3.476101 8 H 3.480387 2.104228 3.813409 4.245072 2.416469 9 H 3.977357 3.377551 3.897258 5.029770 4.246635 10 H 2.832092 2.794321 2.383453 3.875825 3.812087 11 C 1.903939 2.829835 2.271380 2.593399 3.714864 12 C 2.742435 3.102767 2.924146 3.673781 4.096776 13 H 2.478082 3.713541 2.606082 2.902844 4.550592 14 H 3.144380 3.298262 3.629668 3.936860 4.132148 15 H 2.549612 3.176613 3.197778 3.053818 3.897753 16 H 3.671591 4.111876 3.643593 4.593644 5.134126 6 7 8 9 10 6 C 0.000000 7 C 1.514394 0.000000 8 H 1.075551 2.248391 0.000000 9 H 2.146040 1.074497 2.427475 0.000000 10 H 2.147894 1.074120 2.970287 1.768743 0.000000 11 C 3.172986 2.827135 4.182111 3.779592 2.914532 12 C 2.824350 1.974177 3.721817 2.696561 2.313247 13 H 4.167113 3.710826 5.205881 4.646705 3.569582 14 H 3.070969 2.581468 3.809636 3.164240 3.204541 15 H 3.508143 3.341675 4.378449 4.177044 3.709485 16 H 3.687320 2.505371 4.523716 2.946531 2.663315 11 12 13 14 15 11 C 0.000000 12 C 1.373654 0.000000 13 H 1.077542 2.163272 0.000000 14 H 1.746378 1.077244 2.591708 0.000000 15 H 1.080397 1.734477 1.726239 1.365829 0.000000 16 H 2.155662 1.074105 2.552702 1.759299 2.506695 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 0.067102 1.455544 0.382752 2 6 0 1.286599 0.813985 -0.251729 3 1 0 0.006129 1.199349 1.425550 4 1 0 0.100958 2.524028 0.265063 5 1 0 2.027390 1.439159 -0.717587 6 6 0 1.457782 -0.528880 -0.237053 7 6 0 0.425983 -1.437206 0.398341 8 1 0 2.335476 -0.957399 -0.687425 9 1 0 0.720051 -2.467254 0.314263 10 1 0 0.258600 -1.170694 1.425321 11 6 0 -1.526802 0.541375 -0.115994 12 6 0 -1.351401 -0.818567 -0.197952 13 1 0 -2.369327 1.003237 0.371787 14 1 0 -1.424180 -0.764169 -1.271357 15 1 0 -1.742454 0.560521 -1.174477 16 1 0 -2.068220 -1.524277 0.178671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5980657 3.6909155 2.3131935 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 124.5072718735 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= 0.698D+00 DiagD=T ESCF= 11.268062 Diff= 0.693D+01 RMSDP= 0.243D+00. It= 2 PL= 0.534D-01 DiagD=T ESCF= 5.579932 Diff=-0.569D+01 RMSDP= 0.634D-02. It= 3 PL= 0.147D-01 DiagD=F ESCF= 5.174249 Diff=-0.406D+00 RMSDP= 0.300D-02. It= 4 PL= 0.272D-02 DiagD=F ESCF= 5.111967 Diff=-0.623D-01 RMSDP= 0.359D-03. It= 5 PL= 0.127D-02 DiagD=F ESCF= 5.129182 Diff= 0.172D-01 RMSDP= 0.174D-03. It= 6 PL= 0.595D-03 DiagD=F ESCF= 5.128976 Diff=-0.206D-03 RMSDP= 0.163D-03. It= 7 PL= 0.512D-04 DiagD=F ESCF= 5.128853 Diff=-0.123D-03 RMSDP= 0.110D-04. It= 8 PL= 0.293D-04 DiagD=F ESCF= 5.128908 Diff= 0.547D-04 RMSDP= 0.617D-05. 3-point extrapolation. It= 9 PL= 0.177D-04 DiagD=F ESCF= 5.128907 Diff=-0.229D-06 RMSDP= 0.827D-05. It= 10 PL= 0.969D-04 DiagD=F ESCF= 5.128906 Diff=-0.912D-06 RMSDP= 0.137D-04. It= 11 PL= 0.392D-04 DiagD=F ESCF= 5.128908 Diff= 0.134D-05 RMSDP= 0.781D-05. It= 12 PL= 0.238D-04 DiagD=F ESCF= 5.128907 Diff=-0.360D-06 RMSDP= 0.113D-04. It= 13 PL= 0.236D-05 DiagD=F ESCF= 5.128907 Diff=-0.465D-06 RMSDP= 0.440D-06. It= 14 PL= 0.135D-05 DiagD=F ESCF= 5.128907 Diff= 0.283D-06 RMSDP= 0.225D-06. It= 15 PL= 0.736D-06 DiagD=F ESCF= 5.128907 Diff=-0.318D-09 RMSDP= 0.259D-06. It= 16 PL= 0.899D-07 DiagD=F ESCF= 5.128907 Diff=-0.276D-09 RMSDP= 0.165D-07. Energy= 0.188487562292 NIter= 17. Dipole moment= -0.086347 0.007017 0.051784 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064501300 0.025132282 -0.043216700 2 6 0.008605747 -0.044777342 -0.031421994 3 1 0.007005221 -0.022208915 0.011382247 4 1 -0.020320731 0.002849641 -0.016951832 5 1 -0.012826251 0.009478566 0.004373851 6 6 -0.008994817 -0.045375280 -0.030721611 7 6 -0.075270090 0.029179429 -0.029485114 8 1 0.012698282 0.010107011 0.003361783 9 1 0.018435362 0.003337400 -0.020521942 10 1 -0.005478917 -0.022737762 0.009936208 11 6 -0.118803345 0.005647101 0.085672746 12 6 0.132156465 0.016067482 0.069871285 13 1 -0.010256572 -0.024063810 0.011622130 14 1 0.067286846 0.046126892 -0.014659237 15 1 -0.074154632 0.032399159 -0.013761166 16 1 0.015416131 -0.021161854 0.004519346 ------------------------------------------------------------------- Cartesian Forces: Max 0.132156465 RMS 0.041524922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.174595783 RMS 0.044102240 Search for a saddle point. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02402 -0.01393 -0.00959 0.00947 0.00964 Eigenvalues --- 0.02165 0.03288 0.03580 0.03668 0.04364 Eigenvalues --- 0.04847 0.05347 0.07781 0.08385 0.08781 Eigenvalues --- 0.10912 0.10998 0.11571 0.13538 0.15302 Eigenvalues --- 0.16335 0.18729 0.19177 0.28738 0.31540 Eigenvalues --- 0.31835 0.35359 0.36556 0.37067 0.38324 Eigenvalues --- 0.39006 0.39553 0.40252 0.41203 0.42900 Eigenvalues --- 0.43728 0.46250 0.48031 0.67941 0.97201 Eigenvalues --- 1.06324 1.728591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05824 -0.01085 -0.00580 0.49080 0.28096 R6 R7 R8 R9 R10 1 0.00546 0.01695 0.13924 -0.06325 0.00574 R11 R12 R13 R14 R15 1 -0.00683 -0.00434 0.57082 0.31714 0.12756 R16 R17 R18 R19 R20 1 -0.04551 -0.02405 -0.00667 -0.00119 -0.02186 A1 A2 A3 A4 A5 1 0.06209 0.03381 0.04649 -0.01411 0.04800 A6 A7 A8 A9 A10 1 -0.03389 0.04860 -0.03428 -0.01429 0.04357 A11 A12 A13 A14 A15 1 0.05775 0.05394 0.07353 0.02679 0.08722 A16 A17 A18 D1 D2 1 0.00896 0.10873 0.02330 -0.14799 -0.14880 D3 D4 D5 D6 D7 1 -0.02452 -0.02533 -0.00577 -0.00001 -0.00654 D8 D9 D10 D11 D12 1 -0.00078 0.02290 0.16451 0.01722 0.15882 D13 D14 D15 D16 1 0.00879 -0.05729 -0.13143 -0.19751 RFO step: Lambda0=7.441118245D-02 Lambda=-1.49933161D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.04874430 RMS(Int)= 0.00167166 Iteration 2 RMS(Cart)= 0.00180227 RMS(Int)= 0.00048218 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00048217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86674 -0.04798 0.00000 -0.04821 -0.04821 2.81854 R2 2.03247 0.01846 0.00000 0.00765 0.00765 2.04012 R3 2.03236 0.01849 0.00000 0.00872 0.00872 2.04108 R4 3.59792 -0.09186 0.00000 0.07247 0.07247 3.67039 R5 4.68290 -0.00610 0.00000 0.07532 0.07532 4.75821 R6 2.03235 0.01537 0.00000 0.01042 0.01042 2.04276 R7 2.55833 -0.01756 0.00000 0.00040 0.00040 2.55873 R8 4.29229 0.01354 0.00000 0.06358 0.06358 4.35586 R9 2.86179 -0.04952 0.00000 -0.05102 -0.05102 2.81077 R10 2.03250 0.01544 0.00000 0.01055 0.01055 2.04304 R11 2.03050 0.01778 0.00000 0.00769 0.00769 2.03819 R12 2.02979 0.01424 0.00000 0.00896 0.00896 2.03875 R13 3.73065 -0.10424 0.00000 0.10147 0.10147 3.83212 R14 4.73447 0.00259 0.00000 0.10107 0.10107 4.83554 R15 4.37140 0.02126 0.00000 0.05971 0.05971 4.43112 R16 2.59583 0.17460 0.00000 0.02327 0.02327 2.61910 R17 2.03626 0.02437 0.00000 0.00987 0.00987 2.04613 R18 2.04166 0.03923 0.00000 0.01380 0.01380 2.05546 R19 2.03570 0.03891 0.00000 0.01554 0.01554 2.05123 R20 2.02976 0.01940 0.00000 0.00820 0.00820 2.03796 A1 1.92874 0.01096 0.00000 0.03184 0.03101 1.95974 A2 1.92739 0.01952 0.00000 0.02633 0.02549 1.95288 A3 1.92254 0.00261 0.00000 0.02053 0.01912 1.94166 A4 2.08179 -0.00138 0.00000 -0.00259 -0.00259 2.07920 A5 2.11367 -0.00948 0.00000 0.00420 0.00420 2.11787 A6 2.08771 0.01086 0.00000 -0.00160 -0.00160 2.08611 A7 2.10987 -0.01090 0.00000 0.00413 0.00412 2.11400 A8 2.08730 0.01141 0.00000 -0.00158 -0.00159 2.08571 A9 2.08600 -0.00053 0.00000 -0.00257 -0.00257 2.08343 A10 1.93445 0.02216 0.00000 0.03214 0.03104 1.96548 A11 1.93747 0.01640 0.00000 0.03088 0.02977 1.96724 A12 1.93405 0.00328 0.00000 0.02390 0.02211 1.95617 A13 2.15459 -0.00742 0.00000 -0.01441 -0.01441 2.14018 A14 1.55537 0.12821 0.00000 0.05993 0.05993 1.61530 A15 1.85442 -0.02937 0.00000 0.03234 0.03233 1.88675 A16 1.57163 0.12831 0.00000 0.05332 0.05296 1.62459 A17 2.14638 0.00064 0.00000 0.00333 0.00315 2.14953 A18 1.91504 -0.02937 0.00000 0.00871 0.00812 1.92315 D1 -2.11956 -0.00986 0.00000 -0.06670 -0.06723 -2.18679 D2 1.01870 -0.00772 0.00000 -0.06028 -0.06081 0.95789 D3 0.01206 0.01403 0.00000 -0.00149 -0.00096 0.01110 D4 -3.13286 0.01616 0.00000 0.00494 0.00546 -3.12740 D5 0.01443 0.00283 0.00000 -0.00287 -0.00287 0.01156 D6 -3.13321 -0.00108 0.00000 -0.00774 -0.00774 -3.14095 D7 -3.13050 0.00495 0.00000 0.00357 0.00357 -3.12693 D8 0.00504 0.00104 0.00000 -0.00130 -0.00130 0.00375 D9 3.13581 -0.01856 0.00000 -0.00883 -0.00947 3.12634 D10 -0.99013 0.01316 0.00000 0.06685 0.06750 -0.92263 D11 0.00027 -0.01469 0.00000 -0.00397 -0.00462 -0.00435 D12 2.15751 0.01703 0.00000 0.07171 0.07235 2.22987 D13 2.03846 0.05422 0.00000 0.02664 0.02688 2.06534 D14 0.05305 -0.00097 0.00000 -0.02281 -0.02305 0.03000 D15 0.13641 0.00265 0.00000 -0.05121 -0.05098 0.08543 D16 -1.84901 -0.05254 0.00000 -0.10067 -0.10091 -1.94991 Item Value Threshold Converged? Maximum Force 0.174596 0.000450 NO RMS Force 0.044102 0.000300 NO Maximum Displacement 0.140134 0.001800 NO RMS Displacement 0.048926 0.001200 NO Predicted change in Energy=-1.832455D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746125 -0.496353 -0.061708 2 6 0 -0.975256 0.668921 0.460295 3 1 0 -1.434850 -1.427453 0.387369 4 1 0 -2.811832 -0.351088 0.037120 5 1 0 -1.510950 1.508880 0.879850 6 6 0 0.377758 0.695548 0.415306 7 6 0 1.149836 -0.432477 -0.171042 8 1 0 0.906535 1.555251 0.802801 9 1 0 2.214566 -0.261595 -0.149840 10 1 0 0.883602 -1.386412 0.256820 11 6 0 -1.119039 -0.945053 -1.844377 12 6 0 0.260997 -0.862443 -1.942299 13 1 0 -1.681388 -1.790330 -2.220744 14 1 0 0.222509 0.031869 -2.556271 15 1 0 -1.265988 -0.110648 -2.526481 16 1 0 0.864592 -1.616993 -2.421219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491506 0.000000 3 H 1.079587 2.147400 0.000000 4 H 1.080092 2.143014 1.782502 0.000000 5 H 2.227734 1.080984 2.978318 2.421150 0.000000 6 C 2.481743 1.354023 2.791677 3.378158 2.108204 7 C 2.898728 2.475414 2.825314 3.967968 3.457314 8 H 3.463100 2.108086 3.814602 4.248134 2.419156 9 H 3.968622 3.378326 3.868599 5.030670 4.251390 10 H 2.794482 2.778694 2.322487 3.844007 3.808511 11 C 1.942287 2.817285 2.305024 2.599688 3.687383 12 C 2.774741 3.105777 2.936407 3.690781 4.089926 13 H 2.517937 3.706010 2.644752 2.906419 4.530731 14 H 3.221395 3.307589 3.679875 4.009933 4.122302 15 H 2.540553 3.100497 3.202032 3.003248 3.779679 16 H 3.693098 4.112610 3.634766 4.600222 5.129458 6 7 8 9 10 6 C 0.000000 7 C 1.487397 0.000000 8 H 1.081132 2.226797 0.000000 9 H 2.146947 1.078565 2.432982 0.000000 10 H 2.148384 1.078859 2.991989 1.789428 0.000000 11 C 3.168302 2.865410 4.166775 3.801512 2.936051 12 C 2.828299 2.027871 3.714503 2.718522 2.344847 13 H 4.167545 3.749783 5.199239 4.669490 3.588962 14 H 3.048745 2.600937 3.751260 3.137726 3.219013 15 H 3.464963 3.389377 4.310359 4.217282 3.740999 16 H 3.691982 2.558856 4.523184 2.969629 2.688015 11 12 13 14 15 11 C 0.000000 12 C 1.385969 0.000000 13 H 1.082766 2.170568 0.000000 14 H 1.805802 1.085466 2.656654 0.000000 15 H 1.087701 1.799486 1.757090 1.495601 0.000000 16 H 2.172335 1.078442 2.559737 1.774614 2.611423 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 0.088909 1.448546 0.412391 2 6 0 1.260645 0.820431 -0.263698 3 1 0 0.015518 1.165243 1.451555 4 1 0 0.086230 2.522597 0.298341 5 1 0 1.975177 1.451890 -0.772844 6 6 0 1.443298 -0.521185 -0.254571 7 6 0 0.472650 -1.424661 0.419165 8 1 0 2.303668 -0.944784 -0.753745 9 1 0 0.743248 -2.464886 0.329667 10 1 0 0.281523 -1.141943 1.442629 11 6 0 -1.539486 0.539867 -0.130849 12 6 0 -1.367064 -0.833786 -0.196122 13 1 0 -2.388026 0.998969 0.360666 14 1 0 -1.409093 -0.846409 -1.280700 15 1 0 -1.686641 0.621287 -1.205469 16 1 0 -2.075320 -1.537241 0.211998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5625181 3.6660225 2.3183731 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 124.1674097988 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= 0.698D+00 DiagD=T ESCF= 10.654868 Diff= 0.632D+01 RMSDP= 0.243D+00. It= 2 PL= 0.532D-01 DiagD=T ESCF= 5.053589 Diff=-0.560D+01 RMSDP= 0.618D-02. It= 3 PL= 0.146D-01 DiagD=F ESCF= 4.663545 Diff=-0.390D+00 RMSDP= 0.284D-02. It= 4 PL= 0.246D-02 DiagD=F ESCF= 4.606823 Diff=-0.567D-01 RMSDP= 0.351D-03. It= 5 PL= 0.115D-02 DiagD=F ESCF= 4.622294 Diff= 0.155D-01 RMSDP= 0.181D-03. It= 6 PL= 0.543D-03 DiagD=F ESCF= 4.622088 Diff=-0.206D-03 RMSDP= 0.183D-03. It= 7 PL= 0.516D-04 DiagD=F ESCF= 4.621947 Diff=-0.141D-03 RMSDP= 0.215D-04. It= 8 PL= 0.288D-04 DiagD=F ESCF= 4.622005 Diff= 0.578D-04 RMSDP= 0.133D-04. 3-point extrapolation. It= 9 PL= 0.169D-04 DiagD=F ESCF= 4.622004 Diff=-0.930D-06 RMSDP= 0.187D-04. It= 10 PL= 0.786D-04 DiagD=F ESCF= 4.622001 Diff=-0.290D-05 RMSDP= 0.259D-04. It= 11 PL= 0.328D-04 DiagD=F ESCF= 4.622005 Diff= 0.441D-05 RMSDP= 0.157D-04. It= 12 PL= 0.195D-04 DiagD=F ESCF= 4.622004 Diff=-0.129D-05 RMSDP= 0.236D-04. It= 13 PL= 0.171D-05 DiagD=F ESCF= 4.622002 Diff=-0.184D-05 RMSDP= 0.646D-06. It= 14 PL= 0.906D-06 DiagD=F ESCF= 4.622003 Diff= 0.106D-05 RMSDP= 0.434D-06. It= 15 PL= 0.482D-06 DiagD=F ESCF= 4.622003 Diff=-0.996D-09 RMSDP= 0.567D-06. It= 16 PL= 0.948D-07 DiagD=F ESCF= 4.622003 Diff=-0.108D-08 RMSDP= 0.454D-07. Energy= 0.169858810720 NIter= 17. Dipole moment= -0.085074 0.005693 0.050940 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051491399 0.017880357 -0.046278803 2 6 0.006014802 -0.034756133 -0.022015381 3 1 0.006116601 -0.018419817 0.008608984 4 1 -0.016244458 0.001392538 -0.014535842 5 1 -0.010371683 0.007948760 0.002574195 6 6 -0.005962086 -0.035185627 -0.021611497 7 6 -0.062066247 0.019728309 -0.033937674 8 1 0.010112077 0.008581237 0.001703543 9 1 0.014581676 0.001928177 -0.017766453 10 1 -0.004325976 -0.018458028 0.007285047 11 6 -0.091856122 0.010415890 0.072735153 12 6 0.101922784 0.017049152 0.057132195 13 1 -0.007932170 -0.018281424 0.011972174 14 1 0.056987636 0.033012957 -0.008505439 15 1 -0.060533456 0.024818210 -0.004774821 16 1 0.012065222 -0.017654555 0.007414620 ------------------------------------------------------------------- Cartesian Forces: Max 0.101922784 RMS 0.033462984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.135996405 RMS 0.035840996 Search for a saddle point. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02291 -0.01310 -0.00916 0.00947 0.00979 Eigenvalues --- 0.02165 0.03288 0.03575 0.03668 0.04355 Eigenvalues --- 0.04854 0.05340 0.07801 0.08363 0.08877 Eigenvalues --- 0.10942 0.10996 0.11550 0.13536 0.15283 Eigenvalues --- 0.16265 0.18712 0.19144 0.28609 0.31666 Eigenvalues --- 0.31886 0.35316 0.36027 0.37058 0.38311 Eigenvalues --- 0.38996 0.39551 0.40252 0.41203 0.42883 Eigenvalues --- 0.43714 0.46200 0.48011 0.67799 0.95465 Eigenvalues --- 1.06129 1.724911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.04646 -0.01335 -0.00788 0.56209 0.31595 R6 R7 R8 R9 R10 1 0.00497 0.01874 0.16228 -0.03975 0.00503 R11 R12 R13 R14 R15 1 -0.00506 -0.00489 0.50232 0.24962 0.10456 R16 R17 R18 R19 R20 1 -0.04118 -0.02765 -0.00975 -0.00231 -0.01723 A1 A2 A3 A4 A5 1 0.06730 0.03813 0.04952 -0.01216 0.04340 A6 A7 A8 A9 A10 1 -0.03125 0.04902 -0.03164 -0.01727 0.02994 A11 A12 A13 A14 A15 1 0.05343 0.03905 0.09556 0.04516 0.07206 A16 A17 A18 D1 D2 1 0.02981 0.10466 -0.00126 -0.16172 -0.15903 D3 D4 D5 D6 D7 1 -0.01154 -0.00885 -0.01552 -0.00402 -0.01285 D8 D9 D10 D11 D12 1 -0.00135 0.01741 0.14273 0.00601 0.13133 D13 D14 D15 D16 1 -0.01492 -0.07650 -0.16719 -0.22878 RFO step: Lambda0=6.434414444D-02 Lambda=-1.15397406D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.290 Iteration 1 RMS(Cart)= 0.05246876 RMS(Int)= 0.00183299 Iteration 2 RMS(Cart)= 0.00203735 RMS(Int)= 0.00047887 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00047886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81854 -0.03595 0.00000 -0.03827 -0.03827 2.78027 R2 2.04012 0.01494 0.00000 0.00572 0.00572 2.04585 R3 2.04108 0.01489 0.00000 0.00650 0.00650 2.04758 R4 3.67039 -0.08131 0.00000 0.10156 0.10156 3.77195 R5 4.75821 -0.00894 0.00000 0.08701 0.08701 4.84522 R6 2.04276 0.01232 0.00000 0.00898 0.00898 2.05174 R7 2.55873 -0.01212 0.00000 0.00238 0.00238 2.56111 R8 4.35586 0.01157 0.00000 0.07394 0.07394 4.42980 R9 2.81077 -0.03680 0.00000 -0.03571 -0.03571 2.77507 R10 2.04304 0.01238 0.00000 0.00901 0.00901 2.05205 R11 2.03819 0.01435 0.00000 0.00721 0.00721 2.04540 R12 2.03875 0.01190 0.00000 0.00782 0.00782 2.04657 R13 3.83212 -0.09086 0.00000 0.06853 0.06853 3.90065 R14 4.83554 -0.00125 0.00000 0.06865 0.06865 4.90418 R15 4.43112 0.01662 0.00000 0.04825 0.04825 4.47936 R16 2.61910 0.13600 0.00000 0.01788 0.01788 2.63698 R17 2.04613 0.02036 0.00000 0.00733 0.00733 2.05346 R18 2.05546 0.03021 0.00000 0.00933 0.00933 2.06478 R19 2.05123 0.02999 0.00000 0.01216 0.01216 2.06340 R20 2.03796 0.01663 0.00000 0.00978 0.00978 2.04774 A1 1.95974 0.00896 0.00000 0.03286 0.03172 1.99146 A2 1.95288 0.01573 0.00000 0.02658 0.02543 1.97831 A3 1.94166 0.00112 0.00000 0.02260 0.02086 1.96252 A4 2.07920 -0.00050 0.00000 -0.00070 -0.00072 2.07849 A5 2.11787 -0.00893 0.00000 0.00125 0.00123 2.11910 A6 2.08611 0.00941 0.00000 -0.00058 -0.00059 2.08552 A7 2.11400 -0.00980 0.00000 0.00379 0.00379 2.11779 A8 2.08571 0.00973 0.00000 -0.00057 -0.00057 2.08514 A9 2.08343 0.00004 0.00000 -0.00327 -0.00327 2.08016 A10 1.96548 0.01746 0.00000 0.02425 0.02333 1.98881 A11 1.96724 0.01246 0.00000 0.02740 0.02648 1.99372 A12 1.95617 0.00113 0.00000 0.01787 0.01651 1.97268 A13 2.14018 -0.01022 0.00000 -0.00978 -0.00998 2.13020 A14 1.61530 0.10380 0.00000 0.06309 0.06276 1.67807 A15 1.88675 -0.02354 0.00000 0.03339 0.03285 1.91960 A16 1.62459 0.10373 0.00000 0.05678 0.05653 1.68112 A17 2.14953 -0.00454 0.00000 -0.00394 -0.00410 2.14544 A18 1.92315 -0.02453 0.00000 0.00270 0.00230 1.92545 D1 -2.18679 -0.00945 0.00000 -0.07654 -0.07714 -2.26393 D2 0.95789 -0.00683 0.00000 -0.06584 -0.06644 0.89145 D3 0.01110 0.01170 0.00000 0.00100 0.00160 0.01271 D4 -3.12740 0.01432 0.00000 0.01171 0.01230 -3.11510 D5 0.01156 0.00168 0.00000 -0.00822 -0.00822 0.00334 D6 -3.14095 -0.00214 0.00000 -0.01281 -0.01281 3.12943 D7 -3.12693 0.00433 0.00000 0.00252 0.00252 -3.12441 D8 0.00375 0.00051 0.00000 -0.00207 -0.00207 0.00168 D9 3.12634 -0.01659 0.00000 -0.01145 -0.01190 3.11444 D10 -0.92263 0.01060 0.00000 0.05746 0.05792 -0.86471 D11 -0.00435 -0.01284 0.00000 -0.00688 -0.00734 -0.01169 D12 2.22987 0.01435 0.00000 0.06203 0.06249 2.29235 D13 2.06534 0.04423 0.00000 0.00956 0.00993 2.07527 D14 0.03000 -0.00181 0.00000 -0.03534 -0.03528 -0.00529 D15 0.08543 0.00212 0.00000 -0.07359 -0.07364 0.01179 D16 -1.94991 -0.04392 0.00000 -0.11849 -0.11885 -2.06877 Item Value Threshold Converged? Maximum Force 0.135996 0.000450 NO RMS Force 0.035841 0.000300 NO Maximum Displacement 0.180525 0.001800 NO RMS Displacement 0.052975 0.001200 NO Predicted change in Energy=-1.228089D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740652 -0.513512 -0.014427 2 6 0 -0.984358 0.658147 0.454429 3 1 0 -1.398592 -1.454372 0.397681 4 1 0 -2.814304 -0.392248 0.066853 5 1 0 -1.526097 1.515639 0.841782 6 6 0 0.369260 0.694136 0.397773 7 6 0 1.141548 -0.433967 -0.138374 8 1 0 0.895003 1.579715 0.742044 9 1 0 2.210949 -0.267407 -0.151909 10 1 0 0.867961 -1.396609 0.275575 11 6 0 -1.123381 -0.921058 -1.868344 12 6 0 0.268365 -0.871582 -1.956804 13 1 0 -1.696325 -1.759626 -2.254788 14 1 0 0.318039 0.033694 -2.565294 15 1 0 -1.310764 -0.030474 -2.472994 16 1 0 0.858313 -1.660853 -2.407624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471255 0.000000 3 H 1.082615 2.153496 0.000000 4 H 1.083532 2.145285 1.800498 0.000000 5 H 2.212822 1.085734 3.005735 2.428997 0.000000 6 C 2.465776 1.355281 2.782335 3.380062 2.112910 7 C 2.885960 2.462438 2.789425 3.961392 3.446447 8 H 3.449714 2.112820 3.819011 4.254819 2.424001 9 H 3.961644 3.381461 3.839235 5.031562 4.258191 10 H 2.769264 2.772200 2.270575 3.822484 3.812256 11 C 1.996028 2.812203 2.344149 2.623709 3.666668 12 C 2.817303 3.118241 2.943126 3.718575 4.092799 13 H 2.563978 3.700321 2.686525 2.917125 4.510553 14 H 3.323336 3.347373 3.733682 4.113539 4.147912 15 H 2.542181 3.024987 3.205617 2.973608 3.663957 16 H 3.714620 4.118803 3.606382 4.606573 5.131681 6 7 8 9 10 6 C 0.000000 7 C 1.468502 0.000000 8 H 1.085900 2.211523 0.000000 9 H 2.149077 1.082379 2.437770 0.000000 10 H 2.152870 1.082997 3.012777 1.805950 0.000000 11 C 3.157865 2.891359 4.140273 3.806727 2.964453 12 C 2.829432 2.064133 3.699366 2.719615 2.370377 13 H 4.162171 3.780225 5.181426 4.681411 3.620785 14 H 3.036210 2.605152 3.696154 3.081915 3.227804 15 H 3.404239 3.409852 4.218363 4.224457 3.764014 16 H 3.695321 2.595182 4.519185 2.976503 2.696196 11 12 13 14 15 11 C 0.000000 12 C 1.395432 0.000000 13 H 1.086647 2.176562 0.000000 14 H 1.864130 1.091902 2.714787 0.000000 15 H 1.092636 1.862139 1.785004 1.632677 0.000000 16 H 2.182940 1.083617 2.561110 1.785566 2.714278 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 0.164037 1.445131 0.443008 2 6 0 1.269249 0.789047 -0.272988 3 1 0 0.057896 1.132535 1.474062 4 1 0 0.162687 2.523304 0.335390 5 1 0 1.979067 1.400249 -0.821995 6 6 0 1.408917 -0.559017 -0.273731 7 6 0 0.460173 -1.425590 0.437210 8 1 0 2.230066 -1.010722 -0.822233 9 1 0 0.669492 -2.482669 0.335654 10 1 0 0.267535 -1.128301 1.460632 11 6 0 -1.532999 0.582790 -0.157461 12 6 0 -1.408239 -0.806787 -0.184693 13 1 0 -2.370742 1.077177 0.326862 14 1 0 -1.437275 -0.908816 -1.271430 15 1 0 -1.596027 0.715823 -1.240135 16 1 0 -2.129526 -1.472023 0.275125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5160586 3.6410745 2.3201157 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 123.8023001345 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= 0.698D+00 DiagD=T ESCF= 10.293945 Diff= 0.596D+01 RMSDP= 0.243D+00. It= 2 PL= 0.528D-01 DiagD=T ESCF= 4.715381 Diff=-0.558D+01 RMSDP= 0.618D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= 4.326040 Diff=-0.389D+00 RMSDP= 0.283D-02. It= 4 PL= 0.220D-02 DiagD=F ESCF= 4.269543 Diff=-0.565D-01 RMSDP= 0.381D-03. It= 5 PL= 0.103D-02 DiagD=F ESCF= 4.284525 Diff= 0.150D-01 RMSDP= 0.207D-03. It= 6 PL= 0.491D-03 DiagD=F ESCF= 4.284269 Diff=-0.256D-03 RMSDP= 0.223D-03. It= 7 PL= 0.777D-04 DiagD=F ESCF= 4.284069 Diff=-0.199D-03 RMSDP= 0.343D-04. It= 8 PL= 0.455D-04 DiagD=F ESCF= 4.284146 Diff= 0.763D-04 RMSDP= 0.224D-04. 3-point extrapolation. It= 9 PL= 0.280D-04 DiagD=F ESCF= 4.284143 Diff=-0.256D-05 RMSDP= 0.377D-04. It= 10 PL= 0.111D-03 DiagD=F ESCF= 4.284139 Diff=-0.359D-05 RMSDP= 0.342D-04. It= 11 PL= 0.421D-04 DiagD=F ESCF= 4.284145 Diff= 0.595D-05 RMSDP= 0.219D-04. It= 12 PL= 0.263D-04 DiagD=F ESCF= 4.284143 Diff=-0.244D-05 RMSDP= 0.389D-04. It= 13 PL= 0.191D-05 DiagD=F ESCF= 4.284138 Diff=-0.470D-05 RMSDP= 0.766D-06. It= 14 PL= 0.101D-05 DiagD=F ESCF= 4.284141 Diff= 0.293D-05 RMSDP= 0.569D-06. It= 15 PL= 0.498D-06 DiagD=F ESCF= 4.284141 Diff=-0.170D-08 RMSDP= 0.772D-06. It= 16 PL= 0.138D-06 DiagD=F ESCF= 4.284141 Diff=-0.206D-08 RMSDP= 0.817D-07. Energy= 0.157442370832 NIter= 17. Dipole moment= -0.089936 0.001664 0.048302 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041034712 0.013983079 -0.045737965 2 6 0.003312982 -0.027480604 -0.015136910 3 1 0.005322115 -0.015010254 0.005934329 4 1 -0.012757965 0.000344335 -0.012283600 5 1 -0.008242088 0.006468556 0.001041560 6 6 -0.002557615 -0.027951308 -0.014779664 7 6 -0.051311925 0.013223628 -0.036116122 8 1 0.007870418 0.007058748 0.000224242 9 1 0.011114499 0.000907489 -0.015054961 10 1 -0.003388977 -0.014641126 0.005133511 11 6 -0.068750021 0.013379363 0.060748564 12 6 0.077121169 0.016480716 0.046503677 13 1 -0.006318759 -0.013593119 0.012177896 14 1 0.046060840 0.022386743 -0.003617929 15 1 -0.047310527 0.018658481 0.000803600 16 1 0.008801141 -0.014214726 0.010159771 ------------------------------------------------------------------- Cartesian Forces: Max 0.077121169 RMS 0.026797872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101791840 RMS 0.028474429 Search for a saddle point. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.02689 -0.01088 -0.00910 0.00947 0.00990 Eigenvalues --- 0.02165 0.03289 0.03569 0.03666 0.04336 Eigenvalues --- 0.04845 0.05329 0.07808 0.08328 0.09064 Eigenvalues --- 0.10953 0.10993 0.11517 0.13534 0.15245 Eigenvalues --- 0.16157 0.18445 0.19083 0.28503 0.31466 Eigenvalues --- 0.31886 0.35247 0.35627 0.37047 0.38287 Eigenvalues --- 0.38987 0.39549 0.40254 0.41202 0.42854 Eigenvalues --- 0.43711 0.46160 0.47971 0.67632 0.94809 Eigenvalues --- 1.06070 1.718711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.04621 -0.01179 -0.00760 0.58260 0.31203 R6 R7 R8 R9 R10 1 0.00520 0.02443 0.14860 -0.04266 0.00524 R11 R12 R13 R14 R15 1 -0.00492 -0.00653 0.53030 0.23632 0.11917 R16 R17 R18 R19 R20 1 -0.04425 -0.02761 -0.00614 -0.00618 -0.02012 A1 A2 A3 A4 A5 1 0.06655 0.04106 0.04203 -0.01524 0.04789 A6 A7 A8 A9 A10 1 -0.03263 0.04920 -0.03397 -0.01514 0.03141 A11 A12 A13 A14 A15 1 0.06091 0.03553 0.13286 0.04253 0.01663 A16 A17 A18 D1 D2 1 0.05037 0.11259 0.02695 -0.15333 -0.15515 D3 D4 D5 D6 D7 1 0.00993 0.00812 0.00060 0.00741 -0.00136 D8 D9 D10 D11 D12 1 0.00545 0.01069 0.15619 0.00407 0.14957 D13 D14 D15 D16 1 0.12557 -0.00467 0.01094 -0.11930 RFO step: Lambda0=5.650930457D-02 Lambda=-8.16159060D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.308 Iteration 1 RMS(Cart)= 0.04237510 RMS(Int)= 0.00155406 Iteration 2 RMS(Cart)= 0.00154030 RMS(Int)= 0.00064720 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00064720 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78027 -0.02748 0.00000 -0.03579 -0.03579 2.74448 R2 2.04585 0.01192 0.00000 0.00560 0.00560 2.05145 R3 2.04758 0.01176 0.00000 0.00533 0.00533 2.05291 R4 3.77195 -0.07081 0.00000 0.12101 0.12101 3.89295 R5 4.84522 -0.01032 0.00000 0.08863 0.08863 4.93384 R6 2.05174 0.00959 0.00000 0.00816 0.00816 2.05990 R7 2.56111 -0.00773 0.00000 0.00616 0.00616 2.56727 R8 4.42980 0.00957 0.00000 0.07084 0.07084 4.50064 R9 2.77507 -0.02849 0.00000 -0.03407 -0.03407 2.74100 R10 2.05205 0.00964 0.00000 0.00818 0.00818 2.06023 R11 2.04540 0.01131 0.00000 0.00624 0.00624 2.05164 R12 2.04657 0.00969 0.00000 0.00619 0.00619 2.05276 R13 3.90065 -0.07857 0.00000 0.08221 0.08221 3.98285 R14 4.90418 -0.00429 0.00000 0.05910 0.05910 4.96328 R15 4.47936 0.01245 0.00000 0.05507 0.05507 4.53443 R16 2.63698 0.10179 0.00000 0.01037 0.01037 2.64735 R17 2.05346 0.01647 0.00000 0.00590 0.00590 2.05936 R18 2.06478 0.02288 0.00000 0.00858 0.00858 2.07336 R19 2.06340 0.02267 0.00000 0.00786 0.00786 2.07126 R20 2.04774 0.01370 0.00000 0.00775 0.00775 2.05549 A1 1.99146 0.00696 0.00000 0.03276 0.03126 2.02272 A2 1.97831 0.01238 0.00000 0.02771 0.02620 2.00451 A3 1.96252 0.00004 0.00000 0.02175 0.01968 1.98220 A4 2.07849 -0.00003 0.00000 -0.00135 -0.00138 2.07711 A5 2.11910 -0.00793 0.00000 0.00312 0.00310 2.12220 A6 2.08552 0.00793 0.00000 -0.00192 -0.00194 2.08357 A7 2.11779 -0.00864 0.00000 0.00408 0.00407 2.12185 A8 2.08514 0.00819 0.00000 -0.00228 -0.00229 2.08285 A9 2.08016 0.00040 0.00000 -0.00194 -0.00196 2.07820 A10 1.98881 0.01346 0.00000 0.02346 0.02220 2.01102 A11 1.99372 0.00916 0.00000 0.03073 0.02948 2.02320 A12 1.97268 -0.00013 0.00000 0.01804 0.01634 1.98902 A13 2.13020 -0.01086 0.00000 0.00633 0.00581 2.13601 A14 1.67807 0.08056 0.00000 0.05831 0.05757 1.73564 A15 1.91960 -0.01824 0.00000 0.01553 0.01438 1.93398 A16 1.68112 0.08073 0.00000 0.06301 0.06237 1.74348 A17 2.14544 -0.00734 0.00000 -0.00477 -0.00524 2.14020 A18 1.92545 -0.01856 0.00000 0.02451 0.02352 1.94897 D1 -2.26393 -0.00893 0.00000 -0.08131 -0.08195 -2.34588 D2 0.89145 -0.00593 0.00000 -0.06856 -0.06920 0.82225 D3 0.01271 0.00957 0.00000 0.00776 0.00841 0.02111 D4 -3.11510 0.01257 0.00000 0.02051 0.02116 -3.09394 D5 0.00334 0.00087 0.00000 -0.00135 -0.00135 0.00200 D6 3.12943 -0.00290 0.00000 -0.01179 -0.01179 3.11764 D7 -3.12441 0.00393 0.00000 0.01144 0.01144 -3.11296 D8 0.00168 0.00017 0.00000 0.00100 0.00100 0.00268 D9 3.11444 -0.01440 0.00000 -0.01454 -0.01506 3.09938 D10 -0.86471 0.00812 0.00000 0.06671 0.06723 -0.79748 D11 -0.01169 -0.01071 0.00000 -0.00412 -0.00464 -0.01633 D12 2.29235 0.01181 0.00000 0.07712 0.07764 2.37000 D13 2.07527 0.03537 0.00000 0.07729 0.07809 2.15336 D14 -0.00529 -0.00203 0.00000 -0.00258 -0.00251 -0.00780 D15 0.01179 0.00154 0.00000 0.00993 0.00986 0.02165 D16 -2.06877 -0.03586 0.00000 -0.06995 -0.07075 -2.13951 Item Value Threshold Converged? Maximum Force 0.101792 0.000450 NO RMS Force 0.028474 0.000300 NO Maximum Displacement 0.137705 0.001800 NO RMS Displacement 0.042307 0.001200 NO Predicted change in Energy=-5.790842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.739052 -0.519115 0.032554 2 6 0 -0.987879 0.652026 0.448962 3 1 0 -1.379059 -1.471670 0.408757 4 1 0 -2.818776 -0.411362 0.084981 5 1 0 -1.529847 1.531555 0.796690 6 6 0 0.368769 0.686753 0.386264 7 6 0 1.135637 -0.443407 -0.102123 8 1 0 0.894393 1.593247 0.687232 9 1 0 2.209419 -0.289387 -0.146512 10 1 0 0.845095 -1.416545 0.283336 11 6 0 -1.123189 -0.915656 -1.892887 12 6 0 0.273930 -0.860244 -1.979844 13 1 0 -1.697697 -1.765203 -2.261401 14 1 0 0.390909 0.075715 -2.538101 15 1 0 -1.374522 -0.004223 -2.449590 16 1 0 0.866836 -1.662861 -2.412739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452317 0.000000 3 H 1.085580 2.159796 0.000000 4 H 1.086354 2.148362 1.817105 0.000000 5 H 2.198389 1.090053 3.031928 2.437784 0.000000 6 C 2.454004 1.358540 2.777444 3.384830 2.118226 7 C 2.878837 2.452140 2.764420 3.958967 3.437026 8 H 3.438852 2.117928 3.826205 4.262486 2.427494 9 H 3.959199 3.385788 3.818807 5.034999 4.264689 10 H 2.747014 2.768792 2.228369 3.804430 3.820363 11 C 2.060061 2.821381 2.381634 2.653542 3.658966 12 C 2.866742 3.127015 2.968439 3.745641 4.084539 13 H 2.610877 3.700393 2.705076 2.931760 4.499857 14 H 3.390991 3.340020 3.769769 4.173713 4.114561 15 H 2.561061 2.996958 3.213031 2.945451 3.594589 16 H 3.752101 4.121650 3.611293 4.624780 5.123360 6 7 8 9 10 6 C 0.000000 7 C 1.450473 0.000000 8 H 1.090227 2.197554 0.000000 9 H 2.150510 1.085679 2.443100 0.000000 10 H 2.159014 1.086273 3.037171 1.821163 0.000000 11 C 3.160408 2.920984 4.125802 3.814225 2.976739 12 C 2.828544 2.107636 3.676668 2.726371 2.399518 13 H 4.158426 3.799659 5.166484 4.681490 3.614283 14 H 2.987603 2.599634 3.599885 3.026545 3.223916 15 H 3.399791 3.464734 4.188022 4.269674 3.793446 16 H 3.688248 2.626455 4.495867 2.970647 2.707391 11 12 13 14 15 11 C 0.000000 12 C 1.400919 0.000000 13 H 1.089767 2.187588 0.000000 14 H 1.921357 1.096062 2.797824 0.000000 15 H 1.097177 1.915940 1.800253 1.769455 0.000000 16 H 2.188324 1.087718 2.571032 1.806894 2.788570 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 0.231146 1.446487 0.463513 2 6 0 1.271857 0.766658 -0.287472 3 1 0 0.094331 1.117157 1.488846 4 1 0 0.216702 2.526646 0.348568 5 1 0 1.965501 1.358763 -0.884535 6 6 0 1.380959 -0.587494 -0.286809 7 6 0 0.461885 -1.423088 0.462162 8 1 0 2.162459 -1.060726 -0.881708 9 1 0 0.618329 -2.492301 0.357241 10 1 0 0.253065 -1.105534 1.479778 11 6 0 -1.542335 0.607316 -0.164504 12 6 0 -1.438776 -0.789496 -0.192192 13 1 0 -2.356784 1.122237 0.344537 14 1 0 -1.414275 -0.955097 -1.275395 15 1 0 -1.568408 0.807333 -1.242980 16 1 0 -2.159341 -1.440771 0.297458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4653134 3.6023876 2.3144318 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 123.3869160390 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= 0.699D+00 DiagD=T ESCF= 10.065660 Diff= 0.573D+01 RMSDP= 0.243D+00. It= 2 PL= 0.523D-01 DiagD=T ESCF= 4.543000 Diff=-0.552D+01 RMSDP= 0.615D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 4.158869 Diff=-0.384D+00 RMSDP= 0.286D-02. It= 4 PL= 0.204D-02 DiagD=F ESCF= 4.102615 Diff=-0.563D-01 RMSDP= 0.508D-03. It= 5 PL= 0.962D-03 DiagD=F ESCF= 4.116598 Diff= 0.140D-01 RMSDP= 0.322D-03. It= 6 PL= 0.463D-03 DiagD=F ESCF= 4.116051 Diff=-0.547D-03 RMSDP= 0.403D-03. It= 7 PL= 0.128D-03 DiagD=F ESCF= 4.115454 Diff=-0.597D-03 RMSDP= 0.851D-04. It= 8 PL= 0.823D-04 DiagD=F ESCF= 4.115653 Diff= 0.198D-03 RMSDP= 0.601D-04. 3-point extrapolation. It= 9 PL= 0.553D-04 DiagD=F ESCF= 4.115635 Diff=-0.179D-04 RMSDP= 0.129D-03. It= 10 PL= 0.216D-03 DiagD=F ESCF= 4.115623 Diff=-0.118D-04 RMSDP= 0.770D-04. It= 11 PL= 0.700D-04 DiagD=F ESCF= 4.115645 Diff= 0.217D-04 RMSDP= 0.527D-04. It= 12 PL= 0.472D-04 DiagD=F ESCF= 4.115631 Diff=-0.138D-04 RMSDP= 0.118D-03. It= 13 PL= 0.231D-05 DiagD=F ESCF= 4.115590 Diff=-0.406D-04 RMSDP= 0.927D-06. It= 14 PL= 0.148D-05 DiagD=F ESCF= 4.115618 Diff= 0.276D-04 RMSDP= 0.105D-05. It= 15 PL= 0.722D-06 DiagD=F ESCF= 4.115618 Diff=-0.568D-08 RMSDP= 0.149D-05. It= 16 PL= 0.327D-06 DiagD=F ESCF= 4.115618 Diff=-0.764D-08 RMSDP= 0.238D-06. It= 17 PL= 0.199D-06 DiagD=F ESCF= 4.115618 Diff= 0.320D-08 RMSDP= 0.170D-06. 3-point extrapolation. It= 18 PL= 0.127D-06 DiagD=F ESCF= 4.115618 Diff=-0.143D-09 RMSDP= 0.324D-06. It= 19 PL= 0.489D-06 DiagD=F ESCF= 4.115618 Diff=-0.135D-09 RMSDP= 0.230D-06. It= 20 PL= 0.169D-06 DiagD=F ESCF= 4.115618 Diff= 0.227D-09 RMSDP= 0.157D-06. It= 21 PL= 0.119D-06 DiagD=F ESCF= 4.115618 Diff=-0.108D-09 RMSDP= 0.377D-06. It= 22 PL= 0.306D-07 DiagD=F ESCF= 4.115618 Diff=-0.412D-09 RMSDP= 0.138D-07. Energy= 0.151249130420 NIter= 23. Dipole moment= -0.108733 -0.000919 0.043454 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032612098 0.011418659 -0.040589288 2 6 -0.001129905 -0.022657138 -0.009934877 3 1 0.004366444 -0.011719665 0.003200810 4 1 -0.009586577 -0.000292947 -0.010109749 5 1 -0.006250868 0.005180230 -0.000428710 6 6 0.001852952 -0.022871920 -0.009790557 7 6 -0.041171513 0.010729093 -0.033713915 8 1 0.005870894 0.005595831 -0.001125664 9 1 0.008199475 0.000088131 -0.012219948 10 1 -0.002884513 -0.011270807 0.002689477 11 6 -0.046917052 0.014057143 0.044834802 12 6 0.053039834 0.015050785 0.037250725 13 1 -0.003904368 -0.010460325 0.013441614 14 1 0.035496519 0.014989959 0.000716673 15 1 -0.036218846 0.012455942 0.004347203 16 1 0.006625427 -0.010292971 0.011431402 ------------------------------------------------------------------- Cartesian Forces: Max 0.053039834 RMS 0.020549945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070307489 RMS 0.021905159 Search for a saddle point. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.03671 -0.01104 -0.00886 0.00947 0.01000 Eigenvalues --- 0.02165 0.03296 0.03581 0.03657 0.04281 Eigenvalues --- 0.04743 0.05310 0.07794 0.08304 0.09232 Eigenvalues --- 0.10939 0.10987 0.11467 0.13530 0.15171 Eigenvalues --- 0.16015 0.17899 0.19054 0.28279 0.31069 Eigenvalues --- 0.31723 0.34793 0.35147 0.37032 0.38251 Eigenvalues --- 0.38976 0.39545 0.40262 0.41201 0.42811 Eigenvalues --- 0.43699 0.46079 0.47891 0.67385 0.94489 Eigenvalues --- 1.05915 1.708781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06638 -0.01026 -0.00471 0.55215 0.26085 R6 R7 R8 R9 R10 1 0.00558 0.03729 0.12714 -0.06775 0.00565 R11 R12 R13 R14 R15 1 -0.00381 -0.00453 0.56030 0.23074 0.10884 R16 R17 R18 R19 R20 1 -0.05986 -0.02709 -0.00937 -0.00620 -0.02261 A1 A2 A3 A4 A5 1 0.07081 0.03991 0.02704 -0.01235 0.04934 A6 A7 A8 A9 A10 1 -0.03695 0.04913 -0.03801 -0.01100 0.03880 A11 A12 A13 A14 A15 1 0.06462 0.02541 0.12117 0.06355 0.03382 A16 A17 A18 D1 D2 1 0.05208 0.13782 0.00141 -0.15611 -0.15737 D3 D4 D5 D6 D7 1 0.01589 0.01464 0.00075 0.00574 -0.00089 D8 D9 D10 D11 D12 1 0.00410 -0.00290 0.16342 -0.00748 0.15884 D13 D14 D15 D16 1 0.12334 -0.01283 -0.04780 -0.18397 RFO step: Lambda0=3.955335138D-02 Lambda=-5.90155566D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.04357699 RMS(Int)= 0.00180185 Iteration 2 RMS(Cart)= 0.00168635 RMS(Int)= 0.00078182 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00078181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74448 -0.02225 0.00000 -0.04243 -0.04243 2.70205 R2 2.05145 0.00937 0.00000 0.00557 0.00557 2.05702 R3 2.05291 0.00901 0.00000 0.00569 0.00569 2.05860 R4 3.89295 -0.05858 0.00000 0.09895 0.09895 3.99190 R5 4.93384 -0.01062 0.00000 0.05253 0.05253 4.98637 R6 2.05990 0.00715 0.00000 0.00731 0.00731 2.06721 R7 2.56727 -0.00308 0.00000 0.01281 0.01281 2.58008 R8 4.50064 0.00688 0.00000 0.05589 0.05589 4.55652 R9 2.74100 -0.02308 0.00000 -0.04307 -0.04307 2.69793 R10 2.06023 0.00717 0.00000 0.00734 0.00734 2.06757 R11 2.05164 0.00862 0.00000 0.00573 0.00573 2.05737 R12 2.05276 0.00736 0.00000 0.00642 0.00642 2.05917 R13 3.98285 -0.06523 0.00000 0.08972 0.08972 4.07257 R14 4.96328 -0.00600 0.00000 0.04655 0.04655 5.00983 R15 4.53443 0.00933 0.00000 0.04397 0.04397 4.57841 R16 2.64735 0.07031 0.00000 -0.00115 -0.00115 2.64621 R17 2.05936 0.01269 0.00000 0.00480 0.00480 2.06416 R18 2.07336 0.01644 0.00000 0.00450 0.00450 2.07786 R19 2.07126 0.01622 0.00000 0.00581 0.00581 2.07707 R20 2.05549 0.01048 0.00000 0.00556 0.00556 2.06105 A1 2.02272 0.00500 0.00000 0.03378 0.03209 2.05481 A2 2.00451 0.00925 0.00000 0.02545 0.02374 2.02826 A3 1.98220 -0.00068 0.00000 0.01559 0.01344 1.99564 A4 2.07711 0.00021 0.00000 0.00140 0.00135 2.07846 A5 2.12220 -0.00660 0.00000 0.00292 0.00288 2.12508 A6 2.08357 0.00632 0.00000 -0.00474 -0.00479 2.07879 A7 2.12185 -0.00714 0.00000 0.00347 0.00343 2.12528 A8 2.08285 0.00656 0.00000 -0.00477 -0.00481 2.07804 A9 2.07820 0.00050 0.00000 0.00095 0.00091 2.07911 A10 2.01102 0.01001 0.00000 0.02544 0.02383 2.03484 A11 2.02320 0.00673 0.00000 0.03119 0.02958 2.05278 A12 1.98902 -0.00090 0.00000 0.01419 0.01217 2.00119 A13 2.13601 -0.01128 0.00000 -0.00379 -0.00466 2.13135 A14 1.73564 0.06129 0.00000 0.06463 0.06354 1.79918 A15 1.93398 -0.01318 0.00000 0.03529 0.03371 1.96769 A16 1.74348 0.06058 0.00000 0.05865 0.05761 1.80110 A17 2.14020 -0.00793 0.00000 0.00480 0.00396 2.14416 A18 1.94897 -0.01389 0.00000 0.01890 0.01742 1.96639 D1 -2.34588 -0.00795 0.00000 -0.08883 -0.08944 -2.43532 D2 0.82225 -0.00489 0.00000 -0.07045 -0.07102 0.75123 D3 0.02111 0.00755 0.00000 0.00502 0.00559 0.02671 D4 -3.09394 0.01060 0.00000 0.02340 0.02401 -3.06993 D5 0.00200 0.00076 0.00000 -0.00229 -0.00229 -0.00029 D6 3.11764 -0.00301 0.00000 -0.01859 -0.01857 3.09907 D7 -3.11296 0.00392 0.00000 0.01607 0.01604 -3.09692 D8 0.00268 0.00015 0.00000 -0.00024 -0.00024 0.00244 D9 3.09938 -0.01207 0.00000 -0.02168 -0.02223 3.07715 D10 -0.79748 0.00665 0.00000 0.06988 0.07041 -0.72707 D11 -0.01633 -0.00840 0.00000 -0.00533 -0.00586 -0.02219 D12 2.37000 0.01033 0.00000 0.08623 0.08678 2.45678 D13 2.15336 0.02884 0.00000 0.07055 0.07162 2.22498 D14 -0.00780 -0.00113 0.00000 -0.01005 -0.01001 -0.01781 D15 0.02165 0.00070 0.00000 -0.02914 -0.02918 -0.00753 D16 -2.13951 -0.02927 0.00000 -0.10974 -0.11081 -2.25032 Item Value Threshold Converged? Maximum Force 0.070307 0.000450 NO RMS Force 0.021905 0.000300 NO Maximum Displacement 0.139255 0.001800 NO RMS Displacement 0.043399 0.001200 NO Predicted change in Energy=-5.202325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.733444 -0.527832 0.072837 2 6 0 -0.994216 0.639349 0.441266 3 1 0 -1.357482 -1.492537 0.408833 4 1 0 -2.818775 -0.436664 0.094360 5 1 0 -1.537414 1.539010 0.744925 6 6 0 0.368951 0.677348 0.374697 7 6 0 1.131615 -0.446191 -0.066072 8 1 0 0.887787 1.606474 0.628892 9 1 0 2.208014 -0.303541 -0.145514 10 1 0 0.828374 -1.431900 0.285781 11 6 0 -1.123369 -0.896276 -1.915729 12 6 0 0.273713 -0.853536 -2.000646 13 1 0 -1.700157 -1.756866 -2.261896 14 1 0 0.464600 0.096511 -2.519367 15 1 0 -1.430906 0.043087 -2.397439 16 1 0 0.867675 -1.676811 -2.399350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429864 0.000000 3 H 1.088530 2.162858 0.000000 4 H 1.089366 2.146430 1.830066 0.000000 5 H 2.182193 1.093920 3.055423 2.443032 0.000000 6 C 2.442057 1.365320 2.773109 3.388393 2.124560 7 C 2.869586 2.440276 2.741528 3.953658 3.423807 8 H 3.425684 2.124257 3.833214 4.265998 2.428912 9 H 3.953868 3.389341 3.799180 5.034269 4.268032 10 H 2.724994 2.763346 2.190156 3.785344 3.825450 11 C 2.112424 2.816070 2.411208 2.669476 3.630582 12 C 2.904151 3.130381 2.979045 3.758499 4.067262 13 H 2.638676 3.680664 2.705566 2.923385 4.464331 14 H 3.455535 3.344871 3.797290 4.230412 4.091999 15 H 2.553379 2.933338 3.199797 2.892300 3.481893 16 H 3.767981 4.111002 3.587641 4.620224 5.100237 6 7 8 9 10 6 C 0.000000 7 C 1.427682 0.000000 8 H 1.094112 2.180794 0.000000 9 H 2.148236 1.088712 2.447623 0.000000 10 H 2.160533 1.089668 3.058263 1.833744 0.000000 11 C 3.154261 2.951061 4.096780 3.818784 2.990458 12 C 2.827531 2.155111 3.652836 2.735970 2.422788 13 H 4.142249 3.815554 5.134800 4.676006 3.604127 14 H 2.953325 2.599633 3.517188 2.972324 3.215156 15 H 3.365489 3.498741 4.120583 4.293374 3.805208 16 H 3.672346 2.651090 4.466611 2.960094 2.696563 11 12 13 14 15 11 C 0.000000 12 C 1.400313 0.000000 13 H 1.092306 2.186417 0.000000 14 H 1.967651 1.099135 2.861376 0.000000 15 H 1.099557 1.966496 1.825020 1.900175 0.000000 16 H 2.192574 1.090659 2.572754 1.822511 2.870806 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 0.280520 1.442855 0.485105 2 6 0 1.262055 0.757793 -0.297066 3 1 0 0.112199 1.096477 1.503234 4 1 0 0.240454 2.525013 0.366583 5 1 0 1.927813 1.338398 -0.942298 6 6 0 1.356342 -0.604265 -0.299464 7 6 0 0.480454 -1.419751 0.479046 8 1 0 2.097539 -1.084575 -0.945227 9 1 0 0.589366 -2.497150 0.366606 10 1 0 0.249299 -1.089351 1.491360 11 6 0 -1.548163 0.619955 -0.179042 12 6 0 -1.463863 -0.777746 -0.193240 13 1 0 -2.338635 1.148637 0.358341 14 1 0 -1.404394 -1.014640 -1.264895 15 1 0 -1.510702 0.882465 -1.246146 16 1 0 -2.167008 -1.418324 0.340410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4274373 3.5823701 2.3169068 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 123.2176977128 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= 0.700D+00 DiagD=T ESCF= 9.864536 Diff= 0.553D+01 RMSDP= 0.243D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 4.387810 Diff=-0.548D+01 RMSDP= 0.619D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 4.003804 Diff=-0.384D+00 RMSDP= 0.306D-02. It= 4 PL= 0.187D-02 DiagD=F ESCF= 3.943497 Diff=-0.603D-01 RMSDP= 0.777D-03. It= 5 PL= 0.900D-03 DiagD=F ESCF= 3.956178 Diff= 0.127D-01 RMSDP= 0.553D-03. 3-point extrapolation. It= 6 PL= 0.447D-03 DiagD=F ESCF= 3.954649 Diff=-0.153D-02 RMSDP= 0.802D-03. It= 7 PL= 0.185D-02 DiagD=F ESCF= 3.950254 Diff=-0.440D-02 RMSDP= 0.884D-03. It= 8 PL= 0.733D-03 DiagD=F ESCF= 3.957238 Diff= 0.698D-02 RMSDP= 0.635D-03. It= 9 PL= 0.514D-03 DiagD=F ESCF= 3.955246 Diff=-0.199D-02 RMSDP= 0.106D-02. It= 10 PL= 0.169D-03 DiagD=F ESCF= 3.951493 Diff=-0.375D-02 RMSDP= 0.185D-03. 4-point extrapolation. It= 11 PL= 0.121D-03 DiagD=F ESCF= 3.953114 Diff= 0.162D-02 RMSDP= 0.141D-03. It= 12 PL= 0.186D-03 DiagD=F ESCF= 3.953021 Diff=-0.928D-04 RMSDP= 0.729D-03. It= 13 PL= 0.107D-03 DiagD=F ESCF= 3.951429 Diff=-0.159D-02 RMSDP= 0.124D-03. It= 14 PL= 0.797D-04 DiagD=F ESCF= 3.952981 Diff= 0.155D-02 RMSDP= 0.876D-04. 3-point extrapolation. It= 15 PL= 0.572D-04 DiagD=F ESCF= 3.952944 Diff=-0.378D-04 RMSDP= 0.217D-03. It= 16 PL= 0.229D-03 DiagD=F ESCF= 3.952926 Diff=-0.176D-04 RMSDP= 0.104D-03. It= 17 PL= 0.674D-04 DiagD=F ESCF= 3.952961 Diff= 0.346D-04 RMSDP= 0.761D-04. It= 18 PL= 0.495D-04 DiagD=F ESCF= 3.952932 Diff=-0.285D-04 RMSDP= 0.209D-03. It= 19 PL= 0.471D-05 DiagD=F ESCF= 3.952808 Diff=-0.124D-03 RMSDP= 0.244D-05. It= 20 PL= 0.325D-05 DiagD=F ESCF= 3.952897 Diff= 0.888D-04 RMSDP= 0.281D-05. It= 21 PL= 0.179D-05 DiagD=F ESCF= 3.952897 Diff=-0.388D-07 RMSDP= 0.495D-05. It= 22 PL= 0.888D-06 DiagD=F ESCF= 3.952897 Diff=-0.799D-07 RMSDP= 0.771D-06. 4-point extrapolation. It= 23 PL= 0.574D-06 DiagD=F ESCF= 3.952897 Diff= 0.372D-07 RMSDP= 0.592D-06. It= 24 PL= 0.875D-06 DiagD=F ESCF= 3.952897 Diff=-0.180D-08 RMSDP= 0.292D-05. It= 25 PL= 0.521D-06 DiagD=F ESCF= 3.952897 Diff=-0.263D-07 RMSDP= 0.499D-06. It= 26 PL= 0.363D-06 DiagD=F ESCF= 3.952897 Diff= 0.256D-07 RMSDP= 0.354D-06. 3-point extrapolation. It= 27 PL= 0.248D-06 DiagD=F ESCF= 3.952897 Diff=-0.606D-09 RMSDP= 0.835D-06. It= 28 PL= 0.961D-06 DiagD=F ESCF= 3.952897 Diff=-0.335D-09 RMSDP= 0.426D-06. It= 29 PL= 0.294D-06 DiagD=F ESCF= 3.952897 Diff= 0.629D-09 RMSDP= 0.311D-06. It= 30 PL= 0.214D-06 DiagD=F ESCF= 3.952897 Diff=-0.472D-09 RMSDP= 0.898D-06. It= 31 PL= 0.347D-07 DiagD=F ESCF= 3.952897 Diff=-0.228D-08 RMSDP= 0.162D-07. Energy= 0.145269121021 NIter= 32. Dipole moment= -0.142772 -0.002648 0.038472 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022742470 0.009927269 -0.030140352 2 6 -0.006056266 -0.017765144 -0.005347472 3 1 0.003686569 -0.008843192 0.000155568 4 1 -0.006842264 -0.000830074 -0.007918763 5 1 -0.004467541 0.004058007 -0.001768355 6 6 0.006688440 -0.017238143 -0.005684238 7 6 -0.029498881 0.008179159 -0.025701607 8 1 0.003999806 0.004388786 -0.002287328 9 1 0.005756375 -0.000509754 -0.009585846 10 1 -0.002449075 -0.008275443 -0.000224990 11 6 -0.025247276 0.011915215 0.028265427 12 6 0.029758748 0.012645670 0.022920026 13 1 -0.003023186 -0.006926058 0.014010711 14 1 0.027554819 0.009384388 0.004099230 15 1 -0.027290751 0.007270870 0.006404335 16 1 0.004688013 -0.007381557 0.012803654 ------------------------------------------------------------------- Cartesian Forces: Max 0.030140352 RMS 0.014218971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047988005 RMS 0.016044138 Search for a saddle point. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.06109 -0.01063 -0.00888 0.00947 0.01041 Eigenvalues --- 0.02164 0.03310 0.03544 0.03652 0.04156 Eigenvalues --- 0.04653 0.05277 0.07729 0.08248 0.09484 Eigenvalues --- 0.10950 0.10976 0.11405 0.13525 0.15036 Eigenvalues --- 0.15870 0.17446 0.19038 0.27860 0.30409 Eigenvalues --- 0.31681 0.33600 0.35031 0.37011 0.38204 Eigenvalues --- 0.38959 0.39539 0.40266 0.41200 0.42756 Eigenvalues --- 0.43695 0.45981 0.47792 0.67001 0.93938 Eigenvalues --- 1.05659 1.695951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08195 -0.00691 -0.00289 0.56065 0.21984 R6 R7 R8 R9 R10 1 0.00556 0.05839 0.09862 -0.07844 0.00554 R11 R12 R13 R14 R15 1 -0.00149 -0.00432 0.55289 0.18542 0.09008 R16 R17 R18 R19 R20 1 -0.08565 -0.02762 -0.00822 -0.00854 -0.02200 A1 A2 A3 A4 A5 1 0.07009 0.04398 0.01282 -0.01085 0.05072 A6 A7 A8 A9 A10 1 -0.03987 0.05023 -0.04162 -0.00859 0.03783 A11 A12 A13 A14 A15 1 0.07046 0.01171 0.13784 0.07821 0.00086 A16 A17 A18 D1 D2 1 0.08663 0.12149 0.01412 -0.15864 -0.15751 D3 D4 D5 D6 D7 1 0.02886 0.03000 0.00425 0.00451 0.00466 D8 D9 D10 D11 D12 1 0.00492 -0.01868 0.16414 -0.01816 0.16466 D13 D14 D15 D16 1 0.21051 0.00371 0.02491 -0.18190 RFO step: Lambda0=1.545331716D-02 Lambda=-4.20281150D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.05207961 RMS(Int)= 0.00235163 Iteration 2 RMS(Cart)= 0.00227647 RMS(Int)= 0.00094325 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00094325 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70205 -0.01679 0.00000 -0.04652 -0.04652 2.65553 R2 2.05702 0.00688 0.00000 0.00758 0.00758 2.06460 R3 2.05860 0.00659 0.00000 0.00609 0.00609 2.06470 R4 3.99190 -0.04286 0.00000 0.07347 0.07347 4.06537 R5 4.98637 -0.01015 0.00000 0.00660 0.00660 4.99297 R6 2.06721 0.00506 0.00000 0.00664 0.00664 2.07385 R7 2.58008 0.00297 0.00000 0.02150 0.02150 2.60158 R8 4.55652 0.00471 0.00000 0.02725 0.02725 4.58378 R9 2.69793 -0.01682 0.00000 -0.04373 -0.04373 2.65420 R10 2.06757 0.00509 0.00000 0.00659 0.00659 2.07416 R11 2.05737 0.00632 0.00000 0.00662 0.00662 2.06399 R12 2.05917 0.00553 0.00000 0.00615 0.00615 2.06532 R13 4.07257 -0.04799 0.00000 0.04434 0.04434 4.11691 R14 5.00983 -0.00674 0.00000 -0.00864 -0.00864 5.00119 R15 4.57841 0.00561 0.00000 0.02100 0.02100 4.59941 R16 2.64621 0.04368 0.00000 -0.01251 -0.01251 2.63370 R17 2.06416 0.00912 0.00000 0.00448 0.00448 2.06864 R18 2.07786 0.01104 0.00000 0.00438 0.00438 2.08225 R19 2.07707 0.01096 0.00000 0.00287 0.00287 2.07993 R20 2.06105 0.00761 0.00000 0.00621 0.00621 2.06726 A1 2.05481 0.00388 0.00000 0.03096 0.02902 2.08383 A2 2.02826 0.00677 0.00000 0.02679 0.02484 2.05309 A3 1.99564 -0.00114 0.00000 0.01020 0.00790 2.00354 A4 2.07846 0.00011 0.00000 0.00441 0.00429 2.08275 A5 2.12508 -0.00471 0.00000 0.00014 0.00002 2.12510 A6 2.07879 0.00448 0.00000 -0.00564 -0.00575 2.07303 A7 2.12528 -0.00496 0.00000 0.00077 0.00065 2.12593 A8 2.07804 0.00455 0.00000 -0.00562 -0.00573 2.07230 A9 2.07911 0.00029 0.00000 0.00381 0.00369 2.08280 A10 2.03484 0.00711 0.00000 0.02255 0.02072 2.05556 A11 2.05278 0.00488 0.00000 0.03272 0.03089 2.08367 A12 2.00119 -0.00148 0.00000 0.00890 0.00676 2.00795 A13 2.13135 -0.00887 0.00000 -0.00188 -0.00325 2.12810 A14 1.79918 0.04600 0.00000 0.06760 0.06605 1.86523 A15 1.96769 -0.01032 0.00000 0.02766 0.02558 1.99326 A16 1.80110 0.04621 0.00000 0.07492 0.07329 1.87438 A17 2.14416 -0.00787 0.00000 -0.01736 -0.01883 2.12533 A18 1.96639 -0.01023 0.00000 0.04480 0.04263 2.00902 D1 -2.43532 -0.00782 0.00000 -0.09687 -0.09744 -2.53276 D2 0.75123 -0.00470 0.00000 -0.06804 -0.06854 0.68269 D3 0.02671 0.00547 0.00000 0.00488 0.00537 0.03208 D4 -3.06993 0.00859 0.00000 0.03371 0.03428 -3.03565 D5 -0.00029 0.00016 0.00000 0.00055 0.00055 0.00026 D6 3.09907 -0.00334 0.00000 -0.02822 -0.02813 3.07094 D7 -3.09692 0.00339 0.00000 0.02913 0.02905 -3.06787 D8 0.00244 -0.00011 0.00000 0.00037 0.00037 0.00281 D9 3.07715 -0.00974 0.00000 -0.03188 -0.03240 3.04475 D10 -0.72707 0.00535 0.00000 0.06692 0.06737 -0.65970 D11 -0.02219 -0.00634 0.00000 -0.00287 -0.00333 -0.02552 D12 2.45678 0.00876 0.00000 0.09592 0.09644 2.55322 D13 2.22498 0.02445 0.00000 0.13281 0.13415 2.35914 D14 -0.01781 -0.00115 0.00000 0.00655 0.00655 -0.01126 D15 -0.00753 0.00109 0.00000 0.02907 0.02908 0.02155 D16 -2.25032 -0.02451 0.00000 -0.09718 -0.09853 -2.34885 Item Value Threshold Converged? Maximum Force 0.047988 0.000450 NO RMS Force 0.016044 0.000300 NO Maximum Displacement 0.138993 0.001800 NO RMS Displacement 0.051886 0.001200 NO Predicted change in Energy=-9.908740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.729594 -0.531410 0.105495 2 6 0 -1.001144 0.626001 0.428726 3 1 0 -1.343580 -1.508855 0.404218 4 1 0 -2.819376 -0.455472 0.086424 5 1 0 -1.540581 1.548512 0.678401 6 6 0 0.373323 0.660379 0.358354 7 6 0 1.122379 -0.458821 -0.040452 8 1 0 0.888275 1.609150 0.556798 9 1 0 2.200404 -0.332607 -0.162384 10 1 0 0.806088 -1.456109 0.275547 11 6 0 -1.115816 -0.878484 -1.926969 12 6 0 0.274088 -0.823440 -2.013685 13 1 0 -1.680109 -1.766275 -2.229821 14 1 0 0.538152 0.151746 -2.450396 15 1 0 -1.499963 0.065581 -2.345665 16 1 0 0.862419 -1.670272 -2.379010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405246 0.000000 3 H 1.092539 2.162284 0.000000 4 H 1.092591 2.143063 1.840811 0.000000 5 H 2.165646 1.097432 3.075951 2.449837 0.000000 6 C 2.430342 1.376697 2.766846 3.392992 2.134066 7 C 2.856627 2.430291 2.716846 3.943797 3.411376 8 H 3.411585 2.133750 3.837500 4.269729 2.432654 9 H 3.944131 3.393855 3.776827 5.027444 4.270890 10 H 2.704379 2.761292 2.154160 3.765770 3.833652 11 C 2.151300 2.797485 2.425629 2.671106 3.585901 12 C 2.931032 3.113273 2.988795 3.757044 4.020760 13 H 2.642166 3.640309 2.667898 2.895017 4.411919 14 H 3.484530 3.299044 3.800965 4.251724 4.007674 15 H 2.533241 2.874045 3.172563 2.815564 3.368339 16 H 3.766736 4.077881 3.555115 4.594531 5.048043 6 7 8 9 10 6 C 0.000000 7 C 1.404543 0.000000 8 H 1.097598 2.165182 0.000000 9 H 2.143692 1.092216 2.451393 0.000000 10 H 2.161866 1.092922 3.079232 1.843410 0.000000 11 C 3.131827 2.957123 4.046455 3.795927 2.979671 12 C 2.799667 2.178576 3.591950 2.716418 2.433901 13 H 4.099254 3.789025 5.074971 4.624725 3.543197 14 H 2.859188 2.553810 3.360034 2.869265 3.176123 15 H 3.342859 3.530677 4.063321 4.314857 3.808433 16 H 3.628266 2.646515 4.401618 2.914272 2.663777 11 12 13 14 15 11 C 0.000000 12 C 1.393694 0.000000 13 H 1.094677 2.180490 0.000000 14 H 2.017662 1.100652 2.940772 0.000000 15 H 1.101877 2.011921 1.844334 2.042622 0.000000 16 H 2.178229 1.093947 2.548710 1.852025 2.931748 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 0.332146 1.438997 0.498292 2 6 0 1.251498 0.744234 -0.305955 3 1 0 0.130705 1.083951 1.511705 4 1 0 0.263782 2.521888 0.370122 5 1 0 1.884860 1.304599 -1.005383 6 6 0 1.321742 -0.630669 -0.304045 7 6 0 0.478592 -1.413873 0.501206 8 1 0 2.011303 -1.124762 -1.000535 9 1 0 0.526034 -2.498693 0.383523 10 1 0 0.224030 -1.068180 1.506281 11 6 0 -1.541253 0.633400 -0.186894 12 6 0 -1.473435 -0.758447 -0.210271 13 1 0 -2.294183 1.166563 0.402303 14 1 0 -1.338214 -1.063712 -1.259063 15 1 0 -1.459705 0.975105 -1.231269 16 1 0 -2.164350 -1.378611 0.368308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3995011 3.6126906 2.3420511 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 123.4453655554 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= 0.698D+00 DiagD=T ESCF= 9.552032 Diff= 0.522D+01 RMSDP= 0.243D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= 4.105228 Diff=-0.545D+01 RMSDP= 0.623D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.720722 Diff=-0.385D+00 RMSDP= 0.323D-02. It= 4 PL= 0.169D-02 DiagD=F ESCF= 3.656337 Diff=-0.644D-01 RMSDP= 0.998D-03. It= 5 PL= 0.820D-03 DiagD=F ESCF= 3.667494 Diff= 0.112D-01 RMSDP= 0.746D-03. 3-point extrapolation. It= 6 PL= 0.476D-03 DiagD=F ESCF= 3.664750 Diff=-0.274D-02 RMSDP= 0.117D-02. It= 7 PL= 0.181D-02 DiagD=F ESCF= 3.659046 Diff=-0.570D-02 RMSDP= 0.106D-02. It= 8 PL= 0.717D-03 DiagD=F ESCF= 3.668535 Diff= 0.949D-02 RMSDP= 0.802D-03. It= 9 PL= 0.513D-03 DiagD=F ESCF= 3.665386 Diff=-0.315D-02 RMSDP= 0.153D-02. It= 10 PL= 0.158D-03 DiagD=F ESCF= 3.657863 Diff=-0.752D-02 RMSDP= 0.249D-03. 4-point extrapolation. It= 11 PL= 0.115D-03 DiagD=F ESCF= 3.661433 Diff= 0.357D-02 RMSDP= 0.194D-03. It= 12 PL= 0.170D-03 DiagD=F ESCF= 3.661397 Diff=-0.357D-04 RMSDP= 0.108D-02. It= 13 PL= 0.905D-04 DiagD=F ESCF= 3.657896 Diff=-0.350D-02 RMSDP= 0.145D-03. It= 14 PL= 0.692D-04 DiagD=F ESCF= 3.661125 Diff= 0.323D-02 RMSDP= 0.108D-03. 3-point extrapolation. It= 15 PL= 0.501D-04 DiagD=F ESCF= 3.661068 Diff=-0.570D-04 RMSDP= 0.268D-03. It= 16 PL= 0.197D-03 DiagD=F ESCF= 3.661041 Diff=-0.273D-04 RMSDP= 0.126D-03. It= 17 PL= 0.589D-04 DiagD=F ESCF= 3.661095 Diff= 0.543D-04 RMSDP= 0.954D-04. It= 18 PL= 0.445D-04 DiagD=F ESCF= 3.661051 Diff=-0.446D-04 RMSDP= 0.283D-03. It= 19 PL= 0.693D-05 DiagD=F ESCF= 3.660824 Diff=-0.227D-03 RMSDP= 0.679D-05. 4-point extrapolation. It= 20 PL= 0.593D-05 DiagD=F ESCF= 3.660987 Diff= 0.163D-03 RMSDP= 0.586D-05. It= 21 PL= 0.251D-05 DiagD=F ESCF= 3.660991 Diff= 0.352D-05 RMSDP= 0.800D-05. It= 22 PL= 0.213D-05 DiagD=F ESCF= 3.660987 Diff=-0.389D-05 RMSDP= 0.292D-05. It= 23 PL= 0.150D-05 DiagD=F ESCF= 3.660987 Diff= 0.159D-07 RMSDP= 0.225D-05. 3-point extrapolation. It= 24 PL= 0.113D-05 DiagD=F ESCF= 3.660987 Diff=-0.248D-07 RMSDP= 0.704D-05. It= 25 PL= 0.515D-05 DiagD=F ESCF= 3.660987 Diff=-0.729D-08 RMSDP= 0.252D-05. It= 26 PL= 0.129D-05 DiagD=F ESCF= 3.660987 Diff= 0.153D-07 RMSDP= 0.191D-05. It= 27 PL= 0.948D-06 DiagD=F ESCF= 3.660987 Diff=-0.179D-07 RMSDP= 0.602D-05. It= 28 PL= 0.862D-07 DiagD=F ESCF= 3.660987 Diff=-0.101D-06 RMSDP= 0.553D-07. Energy= 0.134541425771 NIter= 29. Dipole moment= -0.183630 -0.006132 0.031670 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012215794 0.007110854 -0.015677986 2 6 -0.009128961 -0.011725764 -0.001739504 3 1 0.002686596 -0.005767222 -0.002714739 4 1 -0.004232649 -0.001123768 -0.005679579 5 1 -0.002635017 0.002829426 -0.002558329 6 6 0.010001580 -0.011651624 -0.002475243 7 6 -0.016233936 0.007122026 -0.013553531 8 1 0.002209294 0.002948068 -0.002826923 9 1 0.003468375 -0.001015404 -0.006701706 10 1 -0.002174695 -0.005466786 -0.002699979 11 6 -0.007998464 0.009643907 0.007887844 12 6 0.008998412 0.007683098 0.008518711 13 1 -0.002090780 -0.003858400 0.013983554 14 1 0.020196024 0.003766969 0.005477423 15 1 -0.019798514 0.002669783 0.008044046 16 1 0.004516942 -0.003165163 0.012715941 ------------------------------------------------------------------- Cartesian Forces: Max 0.020196024 RMS 0.008423822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033962062 RMS 0.010591076 Search for a saddle point. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.09067 -0.01060 -0.00844 0.00948 0.01192 Eigenvalues --- 0.02163 0.03326 0.03585 0.03637 0.03987 Eigenvalues --- 0.04556 0.05230 0.07694 0.08188 0.09800 Eigenvalues --- 0.10956 0.11007 0.11330 0.13519 0.14828 Eigenvalues --- 0.15755 0.17100 0.19034 0.27172 0.29419 Eigenvalues --- 0.31674 0.32191 0.34909 0.36988 0.38149 Eigenvalues --- 0.38938 0.39531 0.40276 0.41198 0.42691 Eigenvalues --- 0.43688 0.45885 0.47672 0.66442 0.92889 Eigenvalues --- 1.05542 1.680201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08636 -0.00425 -0.00025 0.54300 0.16118 R6 R7 R8 R9 R10 1 0.00548 0.07991 0.07508 -0.09028 0.00552 R11 R12 R13 R14 R15 1 0.00051 0.00002 0.56177 0.14348 0.06797 R16 R17 R18 R19 R20 1 -0.10579 -0.02463 -0.01100 -0.00827 -0.02093 A1 A2 A3 A4 A5 1 0.06742 0.04197 -0.00206 -0.01125 0.05307 A6 A7 A8 A9 A10 1 -0.04207 0.05208 -0.04398 -0.00829 0.04140 A11 A12 A13 A14 A15 1 0.06569 -0.00412 0.11482 0.11858 -0.00279 A16 A17 A18 D1 D2 1 0.10476 0.13206 -0.02795 -0.15963 -0.15371 D3 D4 D5 D6 D7 1 0.03617 0.04208 0.00236 -0.00121 0.00701 D8 D9 D10 D11 D12 1 0.00344 -0.03487 0.15778 -0.02989 0.16276 D13 D14 D15 D16 1 0.22425 -0.00136 -0.02596 -0.25157 RFO step: Lambda0=9.838239466D-04 Lambda=-2.62452003D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.06467628 RMS(Int)= 0.00230376 Iteration 2 RMS(Cart)= 0.00239580 RMS(Int)= 0.00067711 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00067711 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65553 -0.01020 0.00000 -0.03386 -0.03386 2.62167 R2 2.06460 0.00452 0.00000 0.00813 0.00813 2.07273 R3 2.06470 0.00424 0.00000 0.00651 0.00651 2.07121 R4 4.06537 -0.02356 0.00000 -0.02704 -0.02704 4.03833 R5 4.99297 -0.00896 0.00000 -0.08753 -0.08753 4.90544 R6 2.07385 0.00309 0.00000 0.00476 0.00476 2.07860 R7 2.60158 0.00781 0.00000 0.02312 0.02312 2.62470 R8 4.58378 0.00183 0.00000 -0.01780 -0.01780 4.56597 R9 2.65420 -0.01094 0.00000 -0.03662 -0.03662 2.61758 R10 2.07416 0.00307 0.00000 0.00479 0.00479 2.07895 R11 2.06399 0.00405 0.00000 0.00632 0.00632 2.07031 R12 2.06532 0.00384 0.00000 0.00791 0.00791 2.07324 R13 4.11691 -0.02654 0.00000 -0.02901 -0.02901 4.08790 R14 5.00119 -0.00710 0.00000 -0.07959 -0.07959 4.92160 R15 4.59941 0.00224 0.00000 -0.02402 -0.02402 4.57539 R16 2.63370 0.02320 0.00000 -0.01360 -0.01360 2.62010 R17 2.06864 0.00584 0.00000 0.00604 0.00604 2.07468 R18 2.08225 0.00613 0.00000 0.00064 0.00064 2.08289 R19 2.07993 0.00601 0.00000 0.00262 0.00262 2.08255 R20 2.06726 0.00487 0.00000 0.00641 0.00641 2.07367 A1 2.08383 0.00280 0.00000 0.02066 0.01955 2.10338 A2 2.05309 0.00452 0.00000 0.01845 0.01733 2.07043 A3 2.00354 -0.00141 0.00000 0.00358 0.00232 2.00586 A4 2.08275 -0.00018 0.00000 0.00671 0.00646 2.08921 A5 2.12510 -0.00231 0.00000 -0.00533 -0.00557 2.11953 A6 2.07303 0.00231 0.00000 -0.00393 -0.00416 2.06887 A7 2.12593 -0.00252 0.00000 -0.00446 -0.00469 2.12125 A8 2.07230 0.00240 0.00000 -0.00339 -0.00361 2.06869 A9 2.08280 -0.00007 0.00000 0.00546 0.00523 2.08803 A10 2.05556 0.00477 0.00000 0.01962 0.01849 2.07404 A11 2.08367 0.00317 0.00000 0.02042 0.01929 2.10296 A12 2.00795 -0.00170 0.00000 0.00171 0.00045 2.00840 A13 2.12810 -0.00644 0.00000 -0.03409 -0.03557 2.09253 A14 1.86523 0.03396 0.00000 0.07391 0.07235 1.93758 A15 1.99326 -0.00807 0.00000 0.05141 0.04946 2.04272 A16 1.87438 0.03281 0.00000 0.06317 0.06194 1.93632 A17 2.12533 -0.00463 0.00000 -0.01895 -0.02013 2.10520 A18 2.00902 -0.00894 0.00000 0.02784 0.02629 2.03531 D1 -2.53276 -0.00678 0.00000 -0.08623 -0.08653 -2.61930 D2 0.68269 -0.00405 0.00000 -0.04526 -0.04546 0.63723 D3 0.03208 0.00360 0.00000 -0.00687 -0.00667 0.02541 D4 -3.03565 0.00633 0.00000 0.03410 0.03440 -3.00125 D5 0.00026 0.00006 0.00000 -0.00367 -0.00366 -0.00340 D6 3.07094 -0.00292 0.00000 -0.04288 -0.04276 3.02818 D7 -3.06787 0.00288 0.00000 0.03664 0.03651 -3.03136 D8 0.00281 -0.00011 0.00000 -0.00257 -0.00259 0.00022 D9 3.04475 -0.00704 0.00000 -0.04074 -0.04103 3.00372 D10 -0.65970 0.00420 0.00000 0.03849 0.03869 -0.62101 D11 -0.02552 -0.00413 0.00000 -0.00094 -0.00115 -0.02666 D12 2.55322 0.00711 0.00000 0.07828 0.07857 2.63179 D13 2.35914 0.02017 0.00000 0.08626 0.08725 2.44638 D14 -0.01126 -0.00022 0.00000 -0.01422 -0.01410 -0.02535 D15 0.02155 0.00001 0.00000 -0.04464 -0.04476 -0.02321 D16 -2.34885 -0.02038 0.00000 -0.14512 -0.14610 -2.49495 Item Value Threshold Converged? Maximum Force 0.033962 0.000450 NO RMS Force 0.010591 0.000300 NO Maximum Displacement 0.206531 0.001800 NO RMS Displacement 0.064540 0.001200 NO Predicted change in Energy=-1.166929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720208 -0.550124 0.112440 2 6 0 -1.012917 0.606013 0.408687 3 1 0 -1.318885 -1.533816 0.385124 4 1 0 -2.813466 -0.496836 0.055534 5 1 0 -1.556118 1.542410 0.603568 6 6 0 0.373441 0.646264 0.334375 7 6 0 1.111842 -0.466067 -0.034632 8 1 0 0.879183 1.613334 0.473284 9 1 0 2.187959 -0.352784 -0.206079 10 1 0 0.792393 -1.471382 0.266931 11 6 0 -1.111384 -0.829564 -1.916840 12 6 0 0.272273 -0.799356 -2.000231 13 1 0 -1.656392 -1.741766 -2.192846 14 1 0 0.622344 0.170298 -2.389723 15 1 0 -1.547696 0.130859 -2.236373 16 1 0 0.832596 -1.687859 -2.317641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387326 0.000000 3 H 1.096844 2.161721 0.000000 4 H 1.096035 2.140787 1.848710 0.000000 5 H 2.155651 1.099949 3.093083 2.457599 0.000000 6 C 2.421563 1.388932 2.760306 3.397177 2.144468 7 C 2.837112 2.420844 2.687884 3.926464 3.399896 8 H 3.401116 2.144507 3.839769 4.273522 2.439815 9 H 3.926088 3.397475 3.747308 5.010334 4.273805 10 H 2.680624 2.755868 2.115505 3.741209 3.835593 11 C 2.136991 2.734712 2.416209 2.626414 3.489486 12 C 2.914699 3.070775 2.959921 3.720144 3.950526 13 H 2.595848 3.562878 2.608272 2.818489 4.314603 14 H 3.502481 3.270324 3.791062 4.269560 3.948187 15 H 2.451616 2.740092 3.113799 2.692399 3.171406 16 H 3.703584 4.012558 3.457967 4.510461 4.967299 6 7 8 9 10 6 C 0.000000 7 C 1.385165 0.000000 8 H 1.100134 2.153140 0.000000 9 H 2.140715 1.095561 2.457651 0.000000 10 H 2.159744 1.097109 3.092828 1.850029 0.000000 11 C 3.074206 2.935570 3.955097 3.746957 2.967347 12 C 2.747806 2.163225 3.508231 2.662379 2.421191 13 H 4.026134 3.734758 4.979365 4.544838 3.481401 14 H 2.776546 2.488177 3.216383 2.737346 3.127593 15 H 3.250409 3.503874 3.928067 4.279150 3.782820 16 H 3.562603 2.604397 4.323112 2.842205 2.593933 11 12 13 14 15 11 C 0.000000 12 C 1.386496 0.000000 13 H 1.097873 2.155222 0.000000 14 H 2.056491 1.102036 2.981172 0.000000 15 H 1.102217 2.057511 1.876282 2.175810 0.000000 16 H 2.162491 1.097337 2.492697 1.871403 2.996687 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 0.344581 1.426678 0.517607 2 6 0 1.229142 0.741484 -0.302597 3 1 0 0.119023 1.056881 1.525297 4 1 0 0.241483 2.510291 0.389370 5 1 0 1.824457 1.294211 -1.044204 6 6 0 1.287161 -0.646231 -0.306138 7 6 0 0.468102 -1.407736 0.511134 8 1 0 1.926700 -1.143452 -1.050487 9 1 0 0.455805 -2.495449 0.380813 10 1 0 0.203606 -1.056914 1.516427 11 6 0 -1.502453 0.642540 -0.217460 12 6 0 -1.457483 -0.743226 -0.216936 13 1 0 -2.235919 1.166430 0.409352 14 1 0 -1.284455 -1.132110 -1.233457 15 1 0 -1.331537 1.043187 -1.229959 16 1 0 -2.133466 -1.324122 0.423185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3923300 3.7333703 2.4074590 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 124.2857160119 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= 0.697D+00 DiagD=T ESCF= 9.145823 Diff= 0.481D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.751268 Diff=-0.539D+01 RMSDP= 0.598D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.383230 Diff=-0.368D+00 RMSDP= 0.273D-02. It= 4 PL= 0.140D-02 DiagD=F ESCF= 3.331412 Diff=-0.518D-01 RMSDP= 0.606D-03. It= 5 PL= 0.652D-03 DiagD=F ESCF= 3.343025 Diff= 0.116D-01 RMSDP= 0.437D-03. 3-point extrapolation. It= 6 PL= 0.316D-03 DiagD=F ESCF= 3.342060 Diff=-0.965D-03 RMSDP= 0.613D-03. It= 7 PL= 0.113D-02 DiagD=F ESCF= 3.338665 Diff=-0.339D-02 RMSDP= 0.699D-03. It= 8 PL= 0.499D-03 DiagD=F ESCF= 3.343977 Diff= 0.531D-02 RMSDP= 0.520D-03. It= 9 PL= 0.325D-03 DiagD=F ESCF= 3.342634 Diff=-0.134D-02 RMSDP= 0.826D-03. It= 10 PL= 0.114D-03 DiagD=F ESCF= 3.340269 Diff=-0.236D-02 RMSDP= 0.197D-03. 4-point extrapolation. It= 11 PL= 0.813D-04 DiagD=F ESCF= 3.341078 Diff= 0.809D-03 RMSDP= 0.151D-03. It= 12 PL= 0.135D-03 DiagD=F ESCF= 3.340814 Diff=-0.264D-03 RMSDP= 0.713D-03. It= 13 PL= 0.627D-04 DiagD=F ESCF= 3.339298 Diff=-0.152D-02 RMSDP= 0.988D-04. It= 14 PL= 0.439D-04 DiagD=F ESCF= 3.340874 Diff= 0.158D-02 RMSDP= 0.749D-04. 3-point extrapolation. It= 15 PL= 0.308D-04 DiagD=F ESCF= 3.340846 Diff=-0.275D-04 RMSDP= 0.192D-03. It= 16 PL= 0.121D-03 DiagD=F ESCF= 3.340834 Diff=-0.124D-04 RMSDP= 0.863D-04. It= 17 PL= 0.348D-04 DiagD=F ESCF= 3.340859 Diff= 0.249D-04 RMSDP= 0.658D-04. It= 18 PL= 0.259D-04 DiagD=F ESCF= 3.340837 Diff=-0.213D-04 RMSDP= 0.194D-03. It= 19 PL= 0.350D-05 DiagD=F ESCF= 3.340731 Diff=-0.107D-03 RMSDP= 0.448D-05. It= 20 PL= 0.259D-05 DiagD=F ESCF= 3.340808 Diff= 0.771D-04 RMSDP= 0.356D-05. 3-point extrapolation. It= 21 PL= 0.145D-05 DiagD=F ESCF= 3.340808 Diff=-0.627D-07 RMSDP= 0.657D-05. It= 22 PL= 0.474D-05 DiagD=F ESCF= 3.340808 Diff=-0.692D-07 RMSDP= 0.457D-05. It= 23 PL= 0.172D-05 DiagD=F ESCF= 3.340808 Diff= 0.124D-06 RMSDP= 0.347D-05. It= 24 PL= 0.135D-05 DiagD=F ESCF= 3.340808 Diff=-0.591D-07 RMSDP= 0.109D-04. It= 25 PL= 0.340D-06 DiagD=F ESCF= 3.340807 Diff=-0.333D-06 RMSDP= 0.132D-06. It= 26 PL= 0.166D-06 DiagD=F ESCF= 3.340808 Diff= 0.250D-06 RMSDP= 0.702D-07. Energy= 0.122774821098 NIter= 27. Dipole moment= -0.211989 -0.004054 0.027306 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002009085 -0.001073495 -0.009351403 2 6 -0.001335447 -0.001179053 0.001714554 3 1 0.001248267 -0.002895059 -0.002856165 4 1 -0.002045669 -0.001236237 -0.003171006 5 1 -0.001184743 0.001367452 -0.001915603 6 6 0.001248288 -0.000104980 0.001858428 7 6 -0.003676862 -0.002411454 -0.009920388 8 1 0.000783817 0.001542284 -0.002004126 9 1 0.001678349 -0.001142610 -0.003797483 10 1 -0.001016251 -0.002782693 -0.002855284 11 6 -0.004292094 0.005447663 0.000982082 12 6 0.005376092 0.005912034 0.000074682 13 1 -0.003585558 0.000253108 0.011455731 14 1 0.014423052 -0.000352395 0.004720036 15 1 -0.013532989 -0.001561716 0.004648582 16 1 0.003902663 0.000217151 0.010417364 ------------------------------------------------------------------- Cartesian Forces: Max 0.014423052 RMS 0.004837585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022908887 RMS 0.006582068 Search for a saddle point. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.09647 -0.00973 -0.00770 0.00947 0.01330 Eigenvalues --- 0.02161 0.03194 0.03361 0.03629 0.03804 Eigenvalues --- 0.04507 0.05181 0.07596 0.08172 0.09866 Eigenvalues --- 0.10924 0.11162 0.11295 0.13516 0.14628 Eigenvalues --- 0.15694 0.16851 0.19023 0.26738 0.28338 Eigenvalues --- 0.31018 0.32693 0.34832 0.36968 0.38103 Eigenvalues --- 0.38942 0.39548 0.40290 0.41197 0.42641 Eigenvalues --- 0.43696 0.45825 0.47569 0.65814 0.91704 Eigenvalues --- 1.05254 1.667061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.07045 -0.00227 0.00002 0.54509 0.12863 R6 R7 R8 R9 R10 1 0.00560 0.07958 0.06548 -0.06852 0.00555 R11 R12 R13 R14 R15 1 0.00111 0.00102 0.54840 0.10664 0.05763 R16 R17 R18 R19 R20 1 -0.10116 -0.02334 -0.01140 -0.00984 -0.01852 A1 A2 A3 A4 A5 1 0.06161 0.04167 -0.00895 -0.01419 0.05334 A6 A7 A8 A9 A10 1 -0.04049 0.05195 -0.04328 -0.00989 0.03784 A11 A12 A13 A14 A15 1 0.06250 -0.01123 0.11320 0.12621 -0.03257 A16 A17 A18 D1 D2 1 0.12403 0.11407 -0.03898 -0.17170 -0.15518 D3 D4 D5 D6 D7 1 0.03674 0.05326 0.00167 -0.01196 0.01641 D8 D9 D10 D11 D12 1 0.00278 -0.04593 0.15693 -0.03015 0.17271 D13 D14 D15 D16 1 0.26804 0.00415 -0.00354 -0.26743 RFO step: Lambda0=1.637707035D-05 Lambda=-1.51904684D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.05968035 RMS(Int)= 0.00193625 Iteration 2 RMS(Cart)= 0.00220554 RMS(Int)= 0.00029070 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00029069 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62167 0.00074 0.00000 0.00474 0.00474 2.62641 R2 2.07273 0.00232 0.00000 0.00448 0.00448 2.07722 R3 2.07121 0.00215 0.00000 0.00119 0.00119 2.07240 R4 4.03833 -0.00800 0.00000 -0.01138 -0.01138 4.02694 R5 4.90544 -0.00880 0.00000 -0.07627 -0.07627 4.82917 R6 2.07860 0.00141 0.00000 0.00143 0.00143 2.08003 R7 2.62470 0.00378 0.00000 0.00487 0.00487 2.62957 R8 4.56597 0.00006 0.00000 -0.03540 -0.03540 4.53057 R9 2.61758 0.00207 0.00000 0.01242 0.01242 2.63001 R10 2.07895 0.00146 0.00000 0.00118 0.00118 2.08013 R11 2.07031 0.00212 0.00000 0.00230 0.00230 2.07261 R12 2.07324 0.00274 0.00000 0.00201 0.00201 2.07525 R13 4.08790 -0.00924 0.00000 -0.07102 -0.07102 4.01689 R14 4.92160 -0.00813 0.00000 -0.11757 -0.11757 4.80402 R15 4.57539 -0.00152 0.00000 -0.03480 -0.03480 4.54059 R16 2.62010 0.01901 0.00000 -0.00021 -0.00021 2.61989 R17 2.07468 0.00390 0.00000 0.00118 0.00118 2.07586 R18 2.08289 0.00265 0.00000 0.00127 0.00127 2.08415 R19 2.08255 0.00260 0.00000 -0.00272 -0.00272 2.07982 R20 2.07367 0.00351 0.00000 0.00266 0.00266 2.07632 A1 2.10338 0.00159 0.00000 0.00295 0.00266 2.10604 A2 2.07043 0.00275 0.00000 0.01113 0.01085 2.08127 A3 2.00586 -0.00148 0.00000 0.00482 0.00450 2.01036 A4 2.08921 -0.00008 0.00000 -0.00123 -0.00141 2.08780 A5 2.11953 -0.00130 0.00000 -0.00311 -0.00330 2.11623 A6 2.06887 0.00115 0.00000 0.00086 0.00068 2.06955 A7 2.12125 -0.00127 0.00000 -0.00416 -0.00439 2.11685 A8 2.06869 0.00086 0.00000 0.00075 0.00051 2.06920 A9 2.08803 0.00021 0.00000 -0.00042 -0.00066 2.08737 A10 2.07404 0.00274 0.00000 0.00330 0.00309 2.07714 A11 2.10296 0.00137 0.00000 0.00834 0.00814 2.11110 A12 2.00840 -0.00169 0.00000 0.00371 0.00349 2.01189 A13 2.09253 -0.00247 0.00000 0.00197 0.00165 2.09418 A14 1.93758 0.02181 0.00000 0.03020 0.02988 1.96746 A15 2.04272 -0.00868 0.00000 -0.00447 -0.00487 2.03785 A16 1.93632 0.02291 0.00000 0.04595 0.04499 1.98130 A17 2.10520 -0.00381 0.00000 -0.02960 -0.03055 2.07466 A18 2.03531 -0.00806 0.00000 0.04103 0.03989 2.07520 D1 -2.61930 -0.00440 0.00000 -0.04882 -0.04886 -2.66815 D2 0.63723 -0.00211 0.00000 -0.01310 -0.01317 0.62406 D3 0.02541 0.00161 0.00000 -0.00515 -0.00508 0.02033 D4 -3.00125 0.00390 0.00000 0.03057 0.03061 -2.97064 D5 -0.00340 -0.00073 0.00000 0.00689 0.00688 0.00348 D6 3.02818 -0.00277 0.00000 -0.03338 -0.03339 2.99479 D7 -3.03136 0.00161 0.00000 0.04233 0.04233 -2.98903 D8 0.00022 -0.00043 0.00000 0.00206 0.00206 0.00228 D9 3.00372 -0.00418 0.00000 -0.02364 -0.02366 2.98006 D10 -0.62101 0.00095 0.00000 0.01283 0.01288 -0.60813 D11 -0.02666 -0.00216 0.00000 0.01700 0.01695 -0.00971 D12 2.63179 0.00297 0.00000 0.05346 0.05349 2.68528 D13 2.44638 0.01309 0.00000 0.16175 0.16214 2.60853 D14 -0.02535 -0.00018 0.00000 0.06259 0.06242 0.03706 D15 -0.02321 0.00109 0.00000 0.12455 0.12472 0.10151 D16 -2.49495 -0.01218 0.00000 0.02539 0.02500 -2.46995 Item Value Threshold Converged? Maximum Force 0.022909 0.000450 NO RMS Force 0.006582 0.000300 NO Maximum Displacement 0.198200 0.001800 NO RMS Displacement 0.059039 0.001200 NO Predicted change in Energy=-5.944332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.727330 -0.542866 0.113038 2 6 0 -1.008336 0.610152 0.404993 3 1 0 -1.330546 -1.533162 0.377897 4 1 0 -2.818973 -0.485757 0.025122 5 1 0 -1.542886 1.559291 0.562927 6 6 0 0.380886 0.633363 0.328662 7 6 0 1.103071 -0.495542 -0.046785 8 1 0 0.897416 1.599994 0.431063 9 1 0 2.177665 -0.398402 -0.243598 10 1 0 0.767835 -1.501477 0.239044 11 6 0 -1.104173 -0.833354 -1.903967 12 6 0 0.276951 -0.747760 -1.989020 13 1 0 -1.609444 -1.785195 -2.117038 14 1 0 0.637852 0.249011 -2.284840 15 1 0 -1.609898 0.084901 -2.246618 16 1 0 0.844875 -1.633574 -2.305302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389834 0.000000 3 H 1.099215 2.167567 0.000000 4 H 1.096666 2.150285 1.853894 0.000000 5 H 2.157657 1.100706 3.105252 2.469788 0.000000 6 C 2.423753 1.391510 2.761386 3.403478 2.147818 7 C 2.835305 2.425840 2.679460 3.922716 3.405170 8 H 3.403275 2.147640 3.844907 4.280969 2.444202 9 H 3.923907 3.404182 3.739182 5.004622 4.280835 10 H 2.675941 2.764290 2.103209 3.733985 3.848719 11 C 2.130966 2.724736 2.397474 2.604371 3.464503 12 C 2.911662 3.037628 2.967019 3.702724 3.891880 13 H 2.555488 3.529824 2.523095 2.782148 4.286283 14 H 3.459909 3.174202 3.760439 4.222020 3.818668 15 H 2.444557 2.769261 3.095843 2.635966 3.173619 16 H 3.695166 3.976731 3.455734 4.491341 4.911469 6 7 8 9 10 6 C 0.000000 7 C 1.391739 0.000000 8 H 1.100757 2.159144 0.000000 9 H 2.149520 1.096779 2.467345 0.000000 10 H 2.171475 1.098175 3.110110 1.854006 0.000000 11 C 3.056352 2.904336 3.921722 3.703575 2.922892 12 C 2.699991 2.125645 3.428371 2.604086 2.402775 13 H 3.973950 3.647861 4.923075 4.446928 3.359028 14 H 2.654082 2.404095 3.044446 2.637582 3.074263 15 H 3.300924 3.540675 3.968893 4.311764 3.787971 16 H 3.506002 2.542180 4.236320 2.748199 2.548937 11 12 13 14 15 11 C 0.000000 12 C 1.386385 0.000000 13 H 1.098499 2.156652 0.000000 14 H 2.085960 1.100596 3.035867 0.000000 15 H 1.102887 2.078432 1.874579 2.254057 0.000000 16 H 2.144810 1.098744 2.466195 1.894044 2.997084 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 0.371606 1.428911 0.511313 2 6 0 1.240667 0.714891 -0.305110 3 1 0 0.127259 1.068694 1.520675 4 1 0 0.263378 2.510060 0.362722 5 1 0 1.822099 1.244268 -1.075337 6 6 0 1.263718 -0.676374 -0.292734 7 6 0 0.414865 -1.405970 0.534356 8 1 0 1.864473 -1.199459 -1.052431 9 1 0 0.353253 -2.493560 0.406783 10 1 0 0.140032 -1.034453 1.530563 11 6 0 -1.481920 0.663729 -0.209766 12 6 0 -1.435655 -0.721107 -0.256153 13 1 0 -2.170284 1.167202 0.482599 14 1 0 -1.172608 -1.118804 -1.248098 15 1 0 -1.346899 1.128012 -1.201013 16 1 0 -2.120386 -1.296439 0.382106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758345 3.8095373 2.4433242 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 124.6752572275 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= 9.000797 Diff= 0.466D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.599212 Diff=-0.540D+01 RMSDP= 0.589D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.235839 Diff=-0.363D+00 RMSDP= 0.247D-02. It= 4 PL= 0.140D-02 DiagD=F ESCF= 3.189517 Diff=-0.463D-01 RMSDP= 0.235D-03. It= 5 PL= 0.588D-03 DiagD=F ESCF= 3.201637 Diff= 0.121D-01 RMSDP= 0.106D-03. It= 6 PL= 0.265D-03 DiagD=F ESCF= 3.201559 Diff=-0.788D-04 RMSDP= 0.956D-04. It= 7 PL= 0.641D-04 DiagD=F ESCF= 3.201516 Diff=-0.425D-04 RMSDP= 0.140D-04. It= 8 PL= 0.362D-04 DiagD=F ESCF= 3.201533 Diff= 0.169D-04 RMSDP= 0.101D-04. 3-point extrapolation. It= 9 PL= 0.212D-04 DiagD=F ESCF= 3.201533 Diff=-0.517D-06 RMSDP= 0.185D-04. It= 10 PL= 0.685D-04 DiagD=F ESCF= 3.201532 Diff=-0.569D-06 RMSDP= 0.132D-04. It= 11 PL= 0.273D-04 DiagD=F ESCF= 3.201533 Diff= 0.101D-05 RMSDP= 0.972D-05. It= 12 PL= 0.165D-04 DiagD=F ESCF= 3.201532 Diff=-0.469D-06 RMSDP= 0.193D-04. It= 13 PL= 0.287D-05 DiagD=F ESCF= 3.201531 Diff=-0.119D-05 RMSDP= 0.265D-05. It= 14 PL= 0.175D-05 DiagD=F ESCF= 3.201532 Diff= 0.620D-06 RMSDP= 0.204D-05. 3-point extrapolation. It= 15 PL= 0.116D-05 DiagD=F ESCF= 3.201532 Diff=-0.206D-07 RMSDP= 0.455D-05. It= 16 PL= 0.423D-05 DiagD=F ESCF= 3.201532 Diff=-0.130D-07 RMSDP= 0.244D-05. It= 17 PL= 0.139D-05 DiagD=F ESCF= 3.201532 Diff= 0.250D-07 RMSDP= 0.185D-05. It= 18 PL= 0.100D-05 DiagD=F ESCF= 3.201532 Diff=-0.169D-07 RMSDP= 0.470D-05. It= 19 PL= 0.317D-06 DiagD=F ESCF= 3.201532 Diff=-0.658D-07 RMSDP= 0.299D-06. 4-point extrapolation. It= 20 PL= 0.195D-06 DiagD=F ESCF= 3.201532 Diff= 0.428D-07 RMSDP= 0.232D-06. It= 21 PL= 0.158D-06 DiagD=F ESCF= 3.201532 Diff= 0.191D-08 RMSDP= 0.804D-06. It= 22 PL= 0.765D-07 DiagD=F ESCF= 3.201532 Diff=-0.402D-08 RMSDP= 0.282D-07. Energy= 0.117656433566 NIter= 23. Dipole moment= -0.229261 -0.011689 0.023105 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004724675 -0.000788207 -0.011174053 2 6 0.001329551 -0.002186144 0.000008714 3 1 0.000010122 -0.001051313 -0.001230830 4 1 -0.001123220 -0.000757104 -0.001505123 5 1 -0.000637112 0.000465664 -0.000563812 6 6 -0.000269897 -0.003824848 0.000772902 7 6 -0.006336594 0.001874096 -0.009216424 8 1 0.000622435 0.000327656 -0.000533533 9 1 0.000971959 -0.000904834 -0.001683554 10 1 -0.000282886 -0.001253105 -0.000821981 11 6 -0.008199371 0.006118931 0.001428223 12 6 0.006310452 0.002982242 0.005591818 13 1 -0.002412897 0.000924638 0.007901717 14 1 0.010400603 -0.002078432 -0.001257718 15 1 -0.010277999 -0.002339637 0.004801973 16 1 0.005170179 0.002490398 0.007481680 ------------------------------------------------------------------- Cartesian Forces: Max 0.011174053 RMS 0.004345935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018924036 RMS 0.005096671 Search for a saddle point. Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.09503 -0.00964 0.00528 0.00947 0.01308 Eigenvalues --- 0.02158 0.02561 0.03340 0.03644 0.03924 Eigenvalues --- 0.04428 0.05182 0.07888 0.08206 0.10178 Eigenvalues --- 0.10904 0.11168 0.11360 0.13512 0.14525 Eigenvalues --- 0.15675 0.16577 0.19022 0.26599 0.27677 Eigenvalues --- 0.30536 0.32608 0.34814 0.36959 0.38081 Eigenvalues --- 0.38933 0.39550 0.40312 0.41197 0.42618 Eigenvalues --- 0.43706 0.45786 0.47518 0.65407 0.91309 Eigenvalues --- 1.05706 1.661501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.07092 -0.00278 0.00016 0.54338 0.14551 R6 R7 R8 R9 R10 1 0.00549 0.07804 0.07456 -0.07094 0.00549 R11 R12 R13 R14 R15 1 0.00095 0.00110 0.56080 0.13490 0.06699 R16 R17 R18 R19 R20 1 -0.09911 -0.02261 -0.01127 -0.00877 -0.01830 A1 A2 A3 A4 A5 1 0.05830 0.03714 -0.01449 -0.01432 0.05398 A6 A7 A8 A9 A10 1 -0.04020 0.05265 -0.04290 -0.01005 0.03578 A11 A12 A13 A14 A15 1 0.05821 -0.01576 0.10904 0.11844 -0.04175 A16 A17 A18 D1 D2 1 0.10897 0.11484 -0.06394 -0.15869 -0.15100 D3 D4 D5 D6 D7 1 0.03998 0.04767 0.00030 -0.00311 0.00584 D8 D9 D10 D11 D12 1 0.00244 -0.04173 0.15304 -0.03560 0.15918 D13 D14 D15 D16 1 0.23686 -0.01062 -0.02964 -0.27711 RFO step: Lambda0=5.912681209D-05 Lambda=-1.08499133D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.04872212 RMS(Int)= 0.00116274 Iteration 2 RMS(Cart)= 0.00154501 RMS(Int)= 0.00031709 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00031709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62641 -0.00215 0.00000 0.00708 0.00708 2.63348 R2 2.07722 0.00211 0.00000 0.00435 0.00435 2.08156 R3 2.07240 0.00120 0.00000 0.00434 0.00434 2.07673 R4 4.02694 -0.00382 0.00000 -0.14303 -0.14303 3.88391 R5 4.82917 -0.00895 0.00000 -0.17137 -0.17137 4.65780 R6 2.08003 0.00063 0.00000 0.00084 0.00084 2.08087 R7 2.62957 -0.00247 0.00000 0.00171 0.00171 2.63128 R8 4.53057 -0.00317 0.00000 -0.07580 -0.07580 4.45477 R9 2.63001 -0.00455 0.00000 -0.01325 -0.01325 2.61675 R10 2.08013 0.00053 0.00000 0.00133 0.00133 2.08146 R11 2.07261 0.00117 0.00000 -0.00205 -0.00205 2.07056 R12 2.07525 0.00091 0.00000 0.00169 0.00169 2.07694 R13 4.01689 -0.00537 0.00000 0.11606 0.11606 4.13295 R14 4.80402 -0.00768 0.00000 0.01659 0.01659 4.82062 R15 4.54059 0.00024 0.00000 0.00731 0.00731 4.54789 R16 2.61989 0.01892 0.00000 0.00092 0.00092 2.62080 R17 2.07586 0.00387 0.00000 0.00559 0.00559 2.08145 R18 2.08415 0.00127 0.00000 -0.00027 -0.00027 2.08388 R19 2.07982 0.00187 0.00000 -0.00213 -0.00213 2.07769 R20 2.07632 0.00285 0.00000 -0.00683 -0.00683 2.06949 A1 2.10604 -0.00012 0.00000 0.00019 0.00012 2.10616 A2 2.08127 0.00129 0.00000 -0.00381 -0.00388 2.07740 A3 2.01036 -0.00104 0.00000 -0.00484 -0.00491 2.00545 A4 2.08780 0.00080 0.00000 -0.00439 -0.00445 2.08335 A5 2.11623 -0.00212 0.00000 0.00457 0.00451 2.12074 A6 2.06955 0.00120 0.00000 -0.00290 -0.00296 2.06659 A7 2.11685 -0.00274 0.00000 -0.00246 -0.00265 2.11420 A8 2.06920 0.00186 0.00000 -0.00238 -0.00257 2.06663 A9 2.08737 0.00065 0.00000 0.00008 -0.00012 2.08726 A10 2.07714 0.00169 0.00000 0.01688 0.01610 2.09324 A11 2.11110 0.00048 0.00000 0.00489 0.00411 2.11521 A12 2.01189 -0.00107 0.00000 0.00587 0.00504 2.01693 A13 2.09418 -0.00465 0.00000 -0.02246 -0.02250 2.07169 A14 1.96746 0.01752 0.00000 0.03235 0.03231 1.99977 A15 2.03785 -0.00672 0.00000 0.00493 0.00488 2.04273 A16 1.98130 0.01403 0.00000 0.01725 0.01627 1.99758 A17 2.07466 -0.00064 0.00000 0.02592 0.02496 2.09962 A18 2.07520 -0.00911 0.00000 -0.00292 -0.00403 2.07117 D1 -2.66815 0.00084 0.00000 -0.00597 -0.00598 -2.67413 D2 0.62406 0.00165 0.00000 0.01543 0.01541 0.63947 D3 0.02033 0.00089 0.00000 -0.02838 -0.02836 -0.00803 D4 -2.97064 0.00170 0.00000 -0.00698 -0.00697 -2.97762 D5 0.00348 0.00155 0.00000 0.01535 0.01533 0.01881 D6 2.99479 -0.00018 0.00000 -0.02103 -0.02101 2.97378 D7 -2.98903 0.00239 0.00000 0.03667 0.03665 -2.95237 D8 0.00228 0.00065 0.00000 0.00029 0.00031 0.00259 D9 2.98006 -0.00216 0.00000 -0.02981 -0.02994 2.95011 D10 -0.60813 0.00037 0.00000 0.04196 0.04208 -0.56605 D11 -0.00971 -0.00050 0.00000 0.00715 0.00703 -0.00268 D12 2.68528 0.00203 0.00000 0.07893 0.07906 2.76434 D13 2.60853 0.00470 0.00000 0.05109 0.05134 2.65987 D14 0.03706 0.00033 0.00000 -0.01552 -0.01575 0.02132 D15 0.10151 -0.00272 0.00000 0.02539 0.02561 0.12712 D16 -2.46995 -0.00709 0.00000 -0.04122 -0.04147 -2.51143 Item Value Threshold Converged? Maximum Force 0.018924 0.000450 NO RMS Force 0.005097 0.000300 NO Maximum Displacement 0.142330 0.001800 NO RMS Displacement 0.049026 0.001200 NO Predicted change in Energy=-3.307410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713630 -0.545004 0.072104 2 6 0 -0.993165 0.605738 0.386406 3 1 0 -1.338815 -1.539386 0.362024 4 1 0 -2.804569 -0.476706 -0.041480 5 1 0 -1.527259 1.561060 0.507356 6 6 0 0.398736 0.624540 0.353607 7 6 0 1.121446 -0.497553 -0.015265 8 1 0 0.912195 1.593984 0.452398 9 1 0 2.196773 -0.415972 -0.209063 10 1 0 0.755340 -1.509390 0.208572 11 6 0 -1.118577 -0.828133 -1.874665 12 6 0 0.257666 -0.725105 -2.011596 13 1 0 -1.594922 -1.807111 -2.041720 14 1 0 0.612397 0.273495 -2.304502 15 1 0 -1.679798 0.064218 -2.198370 16 1 0 0.851148 -1.599050 -2.300226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393579 0.000000 3 H 1.101515 2.172930 0.000000 4 H 1.098960 2.153127 1.854869 0.000000 5 H 2.158630 1.101148 3.109566 2.466827 0.000000 6 C 2.430879 1.392414 2.775200 3.410279 2.147130 7 C 2.836819 2.418712 2.698267 3.926157 3.395093 8 H 3.408057 2.147413 3.859174 4.283224 2.440296 9 H 3.922622 3.402085 3.753476 5.004518 4.276720 10 H 2.654143 2.750029 2.099983 3.715092 3.837603 11 C 2.055276 2.680328 2.357364 2.515280 3.398424 12 C 2.874065 3.014321 2.974202 3.649704 3.841566 13 H 2.464804 3.475593 2.432129 2.689643 4.224564 14 H 3.424704 3.151064 3.768837 4.166500 3.760651 15 H 2.351031 2.728696 3.040302 2.491963 3.095926 16 H 3.649253 3.934536 3.447763 4.441379 4.850323 6 7 8 9 10 6 C 0.000000 7 C 1.384727 0.000000 8 H 1.101463 2.153374 0.000000 9 H 2.152255 1.095693 2.475398 0.000000 10 H 2.168377 1.099068 3.116887 1.856802 0.000000 11 C 3.062302 2.929907 3.925036 3.733049 2.883670 12 C 2.726835 2.187060 3.446425 2.665488 2.406642 13 H 3.952871 3.633196 4.906496 4.435183 3.267442 14 H 2.689689 2.468654 3.071492 2.715968 3.084583 15 H 3.338691 3.595623 4.010634 4.383576 3.768223 16 H 3.491684 2.550961 4.216175 2.753787 2.512227 11 12 13 14 15 11 C 0.000000 12 C 1.386870 0.000000 13 H 1.101458 2.145629 0.000000 14 H 2.096334 1.099469 3.044705 0.000000 15 H 1.102744 2.100400 1.879791 2.304174 0.000000 16 H 2.157599 1.095129 2.468476 1.887710 3.030268 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 -0.003546 1.449929 0.507972 2 6 0 1.022057 0.971597 -0.305294 3 1 0 -0.139008 1.060195 1.529291 4 1 0 -0.378376 2.470630 0.348650 5 1 0 1.431830 1.620078 -1.095284 6 6 0 1.405028 -0.366914 -0.282074 7 6 0 0.763975 -1.280932 0.537128 8 1 0 2.105098 -0.725128 -1.053310 9 1 0 0.953342 -2.353013 0.413334 10 1 0 0.352078 -0.981479 1.511099 11 6 0 -1.576550 0.325269 -0.188417 12 6 0 -1.243156 -1.017053 -0.290536 13 1 0 -2.326907 0.628544 0.558709 14 1 0 -0.897975 -1.325676 -1.287749 15 1 0 -1.572199 0.873051 -1.145475 16 1 0 -1.734729 -1.758573 0.348066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3866946 3.8292800 2.4565086 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 124.8896315878 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= 10.288741 Diff= 0.595D+01 RMSDP= 0.243D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= 3.830180 Diff=-0.646D+01 RMSDP= 0.814D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.247276 Diff=-0.583D+00 RMSDP= 0.456D-02. It= 4 PL= 0.203D-02 DiagD=F ESCF= 3.120789 Diff=-0.126D+00 RMSDP= 0.882D-03. It= 5 PL= 0.861D-03 DiagD=F ESCF= 3.146998 Diff= 0.262D-01 RMSDP= 0.454D-03. It= 6 PL= 0.371D-03 DiagD=F ESCF= 3.145689 Diff=-0.131D-02 RMSDP= 0.452D-03. It= 7 PL= 0.894D-04 DiagD=F ESCF= 3.144806 Diff=-0.883D-03 RMSDP= 0.580D-04. It= 8 PL= 0.566D-04 DiagD=F ESCF= 3.145170 Diff= 0.364D-03 RMSDP= 0.429D-04. 3-point extrapolation. It= 9 PL= 0.382D-04 DiagD=F ESCF= 3.145161 Diff=-0.926D-05 RMSDP= 0.865D-04. It= 10 PL= 0.134D-03 DiagD=F ESCF= 3.145154 Diff=-0.748D-05 RMSDP= 0.531D-04. It= 11 PL= 0.467D-04 DiagD=F ESCF= 3.145167 Diff= 0.138D-04 RMSDP= 0.396D-04. It= 12 PL= 0.324D-04 DiagD=F ESCF= 3.145160 Diff=-0.779D-05 RMSDP= 0.887D-04. It= 13 PL= 0.433D-05 DiagD=F ESCF= 3.145135 Diff=-0.243D-04 RMSDP= 0.870D-05. It= 14 PL= 0.386D-05 DiagD=F ESCF= 3.145150 Diff= 0.144D-04 RMSDP= 0.654D-05. 3-point extrapolation. It= 15 PL= 0.318D-05 DiagD=F ESCF= 3.145150 Diff=-0.212D-06 RMSDP= 0.184D-04. It= 16 PL= 0.137D-04 DiagD=F ESCF= 3.145150 Diff=-0.782D-07 RMSDP= 0.740D-05. It= 17 PL= 0.364D-05 DiagD=F ESCF= 3.145150 Diff= 0.160D-06 RMSDP= 0.562D-05. It= 18 PL= 0.285D-05 DiagD=F ESCF= 3.145150 Diff=-0.156D-06 RMSDP= 0.177D-04. It= 19 PL= 0.599D-06 DiagD=F ESCF= 3.145149 Diff=-0.879D-06 RMSDP= 0.222D-06. It= 20 PL= 0.287D-06 DiagD=F ESCF= 3.145149 Diff= 0.666D-06 RMSDP= 0.142D-06. It= 21 PL= 0.170D-06 DiagD=F ESCF= 3.145149 Diff=-0.125D-09 RMSDP= 0.166D-06. It= 22 PL= 0.317D-07 DiagD=F ESCF= 3.145149 Diff=-0.107D-09 RMSDP= 0.165D-07. Energy= 0.115584372108 NIter= 23. Dipole moment= -0.240174 -0.042705 0.022136 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005607223 0.000702059 -0.006762102 2 6 -0.001388726 -0.002633984 0.000935968 3 1 -0.000190001 0.000103964 0.000073553 4 1 -0.000519125 -0.000587305 -0.000026768 5 1 -0.000525553 0.000011019 0.000320967 6 6 -0.001500302 -0.001247107 -0.002107155 7 6 -0.005658088 -0.001592428 -0.011151829 8 1 0.000513471 0.000096029 0.000796746 9 1 0.000966144 -0.000534246 -0.001164155 10 1 0.000851699 -0.000481529 -0.000098315 11 6 -0.005993084 0.001735136 -0.000407098 12 6 0.003904070 0.005645653 0.008014377 13 1 -0.002572250 0.002053829 0.005074026 14 1 0.009345339 -0.001829750 -0.000141715 15 1 -0.006985411 -0.002382541 0.001047497 16 1 0.004144594 0.000941200 0.005596003 ------------------------------------------------------------------- Cartesian Forces: Max 0.011151829 RMS 0.003659259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014767618 RMS 0.004320282 Search for a saddle point. Step number 10 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.09459 0.00004 0.00833 0.00934 0.01304 Eigenvalues --- 0.02160 0.02515 0.03360 0.03734 0.03807 Eigenvalues --- 0.04393 0.05303 0.07947 0.08343 0.10219 Eigenvalues --- 0.10925 0.11249 0.11330 0.13504 0.14456 Eigenvalues --- 0.15674 0.16510 0.19021 0.26371 0.27337 Eigenvalues --- 0.30280 0.32601 0.34905 0.36954 0.38069 Eigenvalues --- 0.38929 0.39548 0.40307 0.41196 0.42610 Eigenvalues --- 0.43716 0.45746 0.47504 0.65117 0.91043 Eigenvalues --- 1.05669 1.670001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.07078 -0.00324 -0.00029 0.55987 0.17248 R6 R7 R8 R9 R10 1 0.00546 0.07753 0.08593 -0.06950 0.00531 R11 R12 R13 R14 R15 1 0.00120 0.00127 0.54586 0.13986 0.06913 R16 R17 R18 R19 R20 1 -0.09839 -0.02271 -0.01125 -0.00817 -0.01742 A1 A2 A3 A4 A5 1 0.06004 0.03820 -0.01242 -0.01379 0.05427 A6 A7 A8 A9 A10 1 -0.04031 0.05252 -0.04172 -0.01014 0.03062 A11 A12 A13 A14 A15 1 0.05228 -0.02197 0.10845 0.11276 -0.04522 A16 A17 A18 D1 D2 1 0.09814 0.10815 -0.07704 -0.15427 -0.15138 D3 D4 D5 D6 D7 1 0.04561 0.04850 -0.00017 0.00250 0.00027 D8 D9 D10 D11 D12 1 0.00294 -0.03767 0.14759 -0.03716 0.14810 D13 D14 D15 D16 1 0.22508 -0.01343 -0.04044 -0.27896 RFO step: Lambda0=1.108948580D-04 Lambda=-7.60356595D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.05717918 RMS(Int)= 0.00189293 Iteration 2 RMS(Cart)= 0.00227047 RMS(Int)= 0.00052902 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00052901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63348 -0.00551 0.00000 -0.01735 -0.01735 2.61613 R2 2.08156 -0.00205 0.00000 0.00044 0.00044 2.08200 R3 2.07673 0.00048 0.00000 -0.00069 -0.00069 2.07604 R4 3.88391 -0.00380 0.00000 0.07287 0.07287 3.95677 R5 4.65780 -0.00560 0.00000 -0.05051 -0.05051 4.60730 R6 2.08087 0.00030 0.00000 0.00131 0.00131 2.08218 R7 2.63128 -0.00202 0.00000 0.00426 0.00426 2.63554 R8 4.45477 0.00390 0.00000 -0.01461 -0.01461 4.44016 R9 2.61675 -0.00025 0.00000 -0.00303 -0.00303 2.61373 R10 2.08146 0.00040 0.00000 0.00133 0.00133 2.08279 R11 2.07056 0.00111 0.00000 0.00442 0.00442 2.07498 R12 2.07694 0.00273 0.00000 0.00383 0.00383 2.08076 R13 4.13295 -0.00186 0.00000 -0.09936 -0.09936 4.03358 R14 4.82062 -0.00791 0.00000 -0.16218 -0.16218 4.65844 R15 4.54789 -0.00618 0.00000 -0.07524 -0.07524 4.47265 R16 2.62080 0.01477 0.00000 -0.00289 -0.00289 2.61791 R17 2.08145 0.00168 0.00000 -0.00838 -0.00838 2.07308 R18 2.08388 0.00132 0.00000 -0.00606 -0.00606 2.07782 R19 2.07769 0.00139 0.00000 0.00233 0.00233 2.08002 R20 2.06949 0.00416 0.00000 0.00344 0.00344 2.07293 A1 2.10616 0.00119 0.00000 0.00759 0.00708 2.11324 A2 2.07740 0.00071 0.00000 0.01588 0.01537 2.09276 A3 2.00545 -0.00060 0.00000 0.00005 -0.00051 2.00494 A4 2.08335 0.00093 0.00000 0.00154 0.00116 2.08452 A5 2.12074 -0.00392 0.00000 -0.00613 -0.00649 2.11425 A6 2.06659 0.00271 0.00000 -0.00272 -0.00308 2.06350 A7 2.11420 -0.00070 0.00000 0.00478 0.00464 2.11884 A8 2.06663 0.00005 0.00000 -0.00622 -0.00636 2.06027 A9 2.08726 0.00082 0.00000 -0.00365 -0.00379 2.08347 A10 2.09324 0.00053 0.00000 0.00075 0.00075 2.09399 A11 2.11521 -0.00057 0.00000 0.00807 0.00807 2.12328 A12 2.01693 -0.00120 0.00000 -0.01021 -0.01021 2.00672 A13 2.07169 -0.00119 0.00000 0.00666 0.00469 2.07638 A14 1.99977 0.01028 0.00000 0.03543 0.03345 2.03322 A15 2.04273 -0.00604 0.00000 0.02210 0.01985 2.06258 A16 1.99758 0.01316 0.00000 0.02882 0.02874 2.02631 A17 2.09962 -0.00356 0.00000 0.00462 0.00453 2.10415 A18 2.07117 -0.00728 0.00000 -0.02500 -0.02509 2.04608 D1 -2.67413 -0.00376 0.00000 -0.08776 -0.08787 -2.76200 D2 0.63947 -0.00211 0.00000 -0.03760 -0.03768 0.60179 D3 -0.00803 -0.00085 0.00000 -0.03199 -0.03191 -0.03994 D4 -2.97762 0.00081 0.00000 0.01817 0.01828 -2.95934 D5 0.01881 -0.00487 0.00000 -0.01955 -0.01952 -0.00071 D6 2.97378 -0.00374 0.00000 -0.05109 -0.05103 2.92275 D7 -2.95237 -0.00307 0.00000 0.02973 0.02967 -2.92270 D8 0.00259 -0.00194 0.00000 -0.00181 -0.00184 0.00076 D9 2.95011 -0.00040 0.00000 -0.00953 -0.00954 2.94058 D10 -0.56605 -0.00451 0.00000 -0.01602 -0.01603 -0.58208 D11 -0.00268 -0.00146 0.00000 0.02263 0.02263 0.01995 D12 2.76434 -0.00558 0.00000 0.01614 0.01614 2.78048 D13 2.65987 0.00313 0.00000 0.01618 0.01667 2.67654 D14 0.02132 0.00029 0.00000 0.00605 0.00651 0.02782 D15 0.12712 0.00023 0.00000 -0.09469 -0.09515 0.03197 D16 -2.51143 -0.00261 0.00000 -0.10482 -0.10532 -2.61675 Item Value Threshold Converged? Maximum Force 0.014768 0.000450 NO RMS Force 0.004320 0.000300 NO Maximum Displacement 0.186032 0.001800 NO RMS Displacement 0.057008 0.001200 NO Predicted change in Energy=-3.098037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717667 -0.552560 0.089129 2 6 0 -1.010365 0.592095 0.414779 3 1 0 -1.313295 -1.553251 0.310367 4 1 0 -2.810034 -0.509183 -0.019318 5 1 0 -1.547813 1.547581 0.525451 6 6 0 0.382421 0.622389 0.349031 7 6 0 1.109695 -0.487133 -0.042205 8 1 0 0.882955 1.602348 0.411611 9 1 0 2.179692 -0.389808 -0.268728 10 1 0 0.775349 -1.509551 0.192911 11 6 0 -1.117457 -0.789000 -1.902852 12 6 0 0.264489 -0.739168 -1.985942 13 1 0 -1.622913 -1.754294 -2.030086 14 1 0 0.696076 0.221847 -2.304884 15 1 0 -1.659450 0.122961 -2.191904 16 1 0 0.843283 -1.645649 -2.201782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384398 0.000000 3 H 1.101747 2.169142 0.000000 4 H 1.098594 2.154080 1.854454 0.000000 5 H 2.151701 1.101840 3.117117 2.473914 0.000000 6 C 2.420419 1.394666 2.758688 3.407038 2.147768 7 C 2.831167 2.422442 2.670543 3.919859 3.394797 8 H 3.392766 2.145993 3.845982 4.275797 2.434049 9 H 3.917136 3.407019 3.726917 4.997382 4.275335 10 H 2.672402 2.766752 2.092401 3.728371 3.854052 11 C 2.093835 2.700057 2.349632 2.547708 3.397274 12 C 2.875706 3.026710 2.902614 3.656939 3.849773 13 H 2.438076 3.443562 2.369388 2.646271 4.175977 14 H 3.486711 3.231964 3.745408 4.248650 3.847518 15 H 2.379670 2.726939 3.031645 2.538421 3.070182 16 H 3.605770 3.910230 3.312138 4.404705 4.832375 6 7 8 9 10 6 C 0.000000 7 C 1.383124 0.000000 8 H 1.102166 2.150185 0.000000 9 H 2.153219 1.098033 2.472463 0.000000 10 H 2.173462 1.101093 3.121431 1.854485 0.000000 11 C 3.051661 2.917763 3.882904 3.701474 2.914470 12 C 2.705522 2.134481 3.407853 2.595935 2.366827 13 H 3.915378 3.608949 4.848537 4.407267 3.279219 14 H 2.702236 2.406958 3.052876 2.592522 3.040231 15 H 3.297730 3.558312 3.928193 4.324413 3.778979 16 H 3.444276 2.465138 4.169038 2.664549 2.399519 11 12 13 14 15 11 C 0.000000 12 C 1.385339 0.000000 13 H 1.097026 2.143529 0.000000 14 H 2.114792 1.100700 3.059143 0.000000 15 H 1.099536 2.118308 1.884571 2.360306 0.000000 16 H 2.160488 1.096948 2.474551 1.876124 3.064596 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 0.184831 1.443235 0.517251 2 6 0 1.146855 0.853659 -0.284914 3 1 0 -0.052456 1.036411 1.513261 4 1 0 -0.070092 2.502746 0.378118 5 1 0 1.622604 1.445153 -1.083568 6 6 0 1.340090 -0.527554 -0.282620 7 6 0 0.580859 -1.360096 0.519550 8 1 0 1.961558 -0.965178 -1.080764 9 1 0 0.615704 -2.447349 0.370071 10 1 0 0.220377 -1.038121 1.508888 11 6 0 -1.530409 0.507146 -0.234968 12 6 0 -1.344147 -0.865409 -0.258682 13 1 0 -2.200625 0.939438 0.518291 14 1 0 -1.069137 -1.300014 -1.231836 15 1 0 -1.417946 1.034060 -1.193453 16 1 0 -1.878469 -1.513025 0.447286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3826566 3.8674912 2.4645910 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 125.1306363701 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= 9.250135 Diff= 0.491D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.559613 Diff=-0.569D+01 RMSDP= 0.661D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.134405 Diff=-0.425D+00 RMSDP= 0.326D-02. It= 4 PL= 0.141D-02 DiagD=F ESCF= 3.064018 Diff=-0.704D-01 RMSDP= 0.595D-03. It= 5 PL= 0.613D-03 DiagD=F ESCF= 3.079709 Diff= 0.157D-01 RMSDP= 0.342D-03. It= 6 PL= 0.330D-03 DiagD=F ESCF= 3.079023 Diff=-0.686D-03 RMSDP= 0.398D-03. It= 7 PL= 0.102D-03 DiagD=F ESCF= 3.078393 Diff=-0.630D-03 RMSDP= 0.959D-04. It= 8 PL= 0.597D-04 DiagD=F ESCF= 3.078591 Diff= 0.198D-03 RMSDP= 0.725D-04. 3-point extrapolation. It= 9 PL= 0.379D-04 DiagD=F ESCF= 3.078565 Diff=-0.261D-04 RMSDP= 0.161D-03. It= 10 PL= 0.134D-03 DiagD=F ESCF= 3.078548 Diff=-0.166D-04 RMSDP= 0.870D-04. It= 11 PL= 0.446D-04 DiagD=F ESCF= 3.078580 Diff= 0.318D-04 RMSDP= 0.657D-04. It= 12 PL= 0.294D-04 DiagD=F ESCF= 3.078559 Diff=-0.214D-04 RMSDP= 0.163D-03. It= 13 PL= 0.605D-05 DiagD=F ESCF= 3.078479 Diff=-0.798D-04 RMSDP= 0.104D-04. 4-point extrapolation. It= 14 PL= 0.421D-05 DiagD=F ESCF= 3.078531 Diff= 0.517D-04 RMSDP= 0.791D-05. It= 15 PL= 0.471D-05 DiagD=F ESCF= 3.078532 Diff= 0.165D-05 RMSDP= 0.436D-04. It= 16 PL= 0.479D-05 DiagD=F ESCF= 3.078525 Diff=-0.726D-05 RMSDP= 0.573D-05. It= 17 PL= 0.240D-05 DiagD=F ESCF= 3.078530 Diff= 0.510D-05 RMSDP= 0.430D-05. 3-point extrapolation. It= 18 PL= 0.167D-05 DiagD=F ESCF= 3.078530 Diff=-0.918D-07 RMSDP= 0.984D-05. It= 19 PL= 0.629D-05 DiagD=F ESCF= 3.078530 Diff=-0.539D-07 RMSDP= 0.510D-05. It= 20 PL= 0.196D-05 DiagD=F ESCF= 3.078530 Diff= 0.104D-06 RMSDP= 0.385D-05. It= 21 PL= 0.146D-05 DiagD=F ESCF= 3.078530 Diff=-0.737D-07 RMSDP= 0.102D-04. It= 22 PL= 0.535D-06 DiagD=F ESCF= 3.078530 Diff=-0.304D-06 RMSDP= 0.481D-06. It= 23 PL= 0.317D-06 DiagD=F ESCF= 3.078530 Diff= 0.206D-06 RMSDP= 0.363D-06. 3-point extrapolation. It= 24 PL= 0.204D-06 DiagD=F ESCF= 3.078530 Diff=-0.664D-09 RMSDP= 0.734D-06. It= 25 PL= 0.697D-06 DiagD=F ESCF= 3.078530 Diff=-0.529D-09 RMSDP= 0.449D-06. It= 26 PL= 0.258D-06 DiagD=F ESCF= 3.078530 Diff= 0.985D-09 RMSDP= 0.337D-06. It= 27 PL= 0.160D-06 DiagD=F ESCF= 3.078530 Diff=-0.560D-09 RMSDP= 0.766D-06. It= 28 PL= 0.516D-07 DiagD=F ESCF= 3.078530 Diff=-0.180D-08 RMSDP= 0.714D-07. Energy= 0.113136108777 NIter= 29. Dipole moment= -0.251422 -0.031221 0.020508 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000855151 -0.002994898 -0.003200641 2 6 -0.000425557 0.000593632 -0.002222788 3 1 -0.000762340 0.000321790 0.001288111 4 1 -0.000280200 -0.000088254 0.000181128 5 1 -0.000305866 -0.000226574 0.001979840 6 6 0.000627377 0.000539104 -0.002337241 7 6 -0.002772997 -0.002450350 -0.005008192 8 1 0.000641745 -0.000240587 0.001912250 9 1 0.000210011 -0.000166037 -0.000046288 10 1 0.000687657 0.000706069 0.001156413 11 6 0.001631132 0.001544760 0.001538731 12 6 0.001801260 0.005343143 0.000222180 13 1 -0.003864285 0.000498251 0.001977067 14 1 0.005720636 -0.001803793 -0.000501911 15 1 -0.005711439 -0.001928535 -0.000207406 16 1 0.001947714 0.000352281 0.003268746 ------------------------------------------------------------------- Cartesian Forces: Max 0.005720636 RMS 0.002183948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008678551 RMS 0.002544291 Search for a saddle point. Step number 11 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.09429 0.00153 0.00817 0.01143 0.01476 Eigenvalues --- 0.02157 0.02674 0.03389 0.03744 0.04074 Eigenvalues --- 0.04411 0.05280 0.07928 0.08452 0.10203 Eigenvalues --- 0.10875 0.11229 0.11346 0.13495 0.14401 Eigenvalues --- 0.15677 0.16412 0.19008 0.26221 0.26801 Eigenvalues --- 0.29721 0.32691 0.34923 0.36950 0.38052 Eigenvalues --- 0.38922 0.39551 0.40300 0.41196 0.42605 Eigenvalues --- 0.43714 0.45739 0.47447 0.64758 0.90693 Eigenvalues --- 1.05591 1.671121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06991 -0.00327 -0.00029 0.55592 0.15651 R6 R7 R8 R9 R10 1 0.00555 0.07801 0.07880 -0.06967 0.00541 R11 R12 R13 R14 R15 1 0.00119 0.00134 0.54128 0.12256 0.06025 R16 R17 R18 R19 R20 1 -0.09853 -0.02309 -0.01153 -0.00825 -0.01788 A1 A2 A3 A4 A5 1 0.05694 0.03563 -0.01746 -0.01393 0.05462 A6 A7 A8 A9 A10 1 -0.04143 0.05271 -0.04208 -0.01074 0.03174 A11 A12 A13 A14 A15 1 0.05201 -0.02165 0.10285 0.10537 -0.06190 A16 A17 A18 D1 D2 1 0.09974 0.10770 -0.08243 -0.16394 -0.15464 D3 D4 D5 D6 D7 1 0.03971 0.04901 -0.00062 -0.00292 0.00536 D8 D9 D10 D11 D12 1 0.00306 -0.03877 0.14867 -0.03276 0.15468 D13 D14 D15 D16 1 0.23139 -0.01365 -0.05408 -0.29912 RFO step: Lambda0=9.659928484D-07 Lambda=-1.95175685D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05369089 RMS(Int)= 0.00215603 Iteration 2 RMS(Cart)= 0.00239462 RMS(Int)= 0.00020425 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00020423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61613 0.00043 0.00000 0.00268 0.00268 2.61882 R2 2.08200 -0.00003 0.00000 -0.00230 -0.00230 2.07970 R3 2.07604 0.00026 0.00000 0.00026 0.00026 2.07630 R4 3.95677 0.00299 0.00000 0.03113 0.03113 3.98790 R5 4.60730 -0.00493 0.00000 -0.07995 -0.07995 4.52734 R6 2.08218 0.00015 0.00000 0.00113 0.00113 2.08330 R7 2.63554 0.00032 0.00000 0.00493 0.00493 2.64046 R8 4.44016 -0.00062 0.00000 0.00221 0.00221 4.44237 R9 2.61373 -0.00078 0.00000 0.00089 0.00089 2.61462 R10 2.08279 0.00019 0.00000 0.00039 0.00039 2.08318 R11 2.07498 0.00020 0.00000 0.00073 0.00073 2.07571 R12 2.08076 -0.00082 0.00000 0.00308 0.00308 2.08385 R13 4.03358 -0.00152 0.00000 -0.06533 -0.06533 3.96825 R14 4.65844 -0.00379 0.00000 -0.14426 -0.14426 4.51418 R15 4.47265 0.00047 0.00000 -0.06395 -0.06395 4.40871 R16 2.61791 0.00868 0.00000 -0.00402 -0.00402 2.61389 R17 2.07308 0.00366 0.00000 -0.00124 -0.00124 2.07184 R18 2.07782 0.00127 0.00000 0.00258 0.00258 2.08041 R19 2.08002 0.00081 0.00000 -0.00333 -0.00333 2.07670 R20 2.07293 0.00200 0.00000 0.00250 0.00250 2.07543 A1 2.11324 -0.00044 0.00000 0.00743 0.00732 2.12056 A2 2.09276 -0.00007 0.00000 0.00212 0.00201 2.09477 A3 2.00494 -0.00019 0.00000 0.00011 -0.00001 2.00493 A4 2.08452 0.00049 0.00000 0.00197 0.00197 2.08649 A5 2.11425 -0.00081 0.00000 0.00347 0.00346 2.11771 A6 2.06350 0.00055 0.00000 -0.00451 -0.00451 2.05899 A7 2.11884 -0.00154 0.00000 -0.00341 -0.00341 2.11543 A8 2.06027 0.00116 0.00000 0.00571 0.00571 2.06598 A9 2.08347 0.00056 0.00000 -0.00141 -0.00141 2.08206 A10 2.09399 0.00029 0.00000 0.01055 0.01054 2.10453 A11 2.12328 -0.00046 0.00000 -0.01590 -0.01591 2.10737 A12 2.00672 -0.00009 0.00000 0.00227 0.00226 2.00898 A13 2.07638 -0.00071 0.00000 0.02924 0.02859 2.10497 A14 2.03322 0.00697 0.00000 0.02070 0.02005 2.05327 A15 2.06258 -0.00575 0.00000 -0.02344 -0.02416 2.03843 A16 2.02631 0.00837 0.00000 0.04408 0.04360 2.06991 A17 2.10415 -0.00277 0.00000 -0.03086 -0.03134 2.07281 A18 2.04608 -0.00443 0.00000 0.01369 0.01316 2.05924 D1 -2.76200 0.00243 0.00000 -0.00479 -0.00480 -2.76680 D2 0.60179 0.00115 0.00000 -0.00910 -0.00913 0.59267 D3 -0.03994 0.00047 0.00000 0.02195 0.02197 -0.01797 D4 -2.95934 -0.00081 0.00000 0.01763 0.01765 -2.94169 D5 -0.00071 0.00042 0.00000 -0.00582 -0.00583 -0.00654 D6 2.92275 0.00144 0.00000 -0.00129 -0.00129 2.92146 D7 -2.92270 -0.00084 0.00000 -0.01087 -0.01087 -2.93357 D8 0.00076 0.00017 0.00000 -0.00634 -0.00634 -0.00558 D9 2.94058 0.00056 0.00000 0.02350 0.02349 2.96407 D10 -0.58208 -0.00028 0.00000 0.01457 0.01456 -0.56751 D11 0.01995 -0.00053 0.00000 0.01805 0.01805 0.03800 D12 2.78048 -0.00137 0.00000 0.00912 0.00912 2.78961 D13 2.67654 -0.00006 0.00000 -0.04142 -0.04119 2.63535 D14 0.02782 -0.00148 0.00000 -0.10401 -0.10398 -0.07615 D15 0.03197 0.00049 0.00000 -0.08954 -0.08958 -0.05760 D16 -2.61675 -0.00092 0.00000 -0.15213 -0.15236 -2.76911 Item Value Threshold Converged? Maximum Force 0.008679 0.000450 NO RMS Force 0.002544 0.000300 NO Maximum Displacement 0.163020 0.001800 NO RMS Displacement 0.054049 0.001200 NO Predicted change in Energy=-1.062582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.729999 -0.570993 0.100648 2 6 0 -1.027231 0.579225 0.422535 3 1 0 -1.314978 -1.571641 0.294630 4 1 0 -2.823256 -0.536280 -0.003254 5 1 0 -1.570812 1.528996 0.556028 6 6 0 0.366202 0.628790 0.331640 7 6 0 1.097586 -0.472561 -0.076336 8 1 0 0.860417 1.612342 0.391667 9 1 0 2.168032 -0.379281 -0.304304 10 1 0 0.756741 -1.494432 0.159472 11 6 0 -1.085537 -0.760623 -1.899880 12 6 0 0.293978 -0.737453 -1.998226 13 1 0 -1.637230 -1.701716 -2.009460 14 1 0 0.780019 0.178209 -2.362914 15 1 0 -1.630441 0.165043 -2.141151 16 1 0 0.831475 -1.688002 -2.115515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385819 0.000000 3 H 1.100530 2.173795 0.000000 4 H 1.098732 2.156700 1.853540 0.000000 5 H 2.154685 1.102437 3.122136 2.479270 0.000000 6 C 2.426291 1.397274 2.769410 3.412064 2.147731 7 C 2.834828 2.422803 2.676950 3.922041 3.395065 8 H 3.400279 2.152092 3.857396 4.282754 2.438204 9 H 3.923695 3.414197 3.729853 5.002823 4.284934 10 H 2.653314 2.748056 2.077558 3.709571 3.836128 11 C 2.110308 2.681829 2.350801 2.582089 3.392541 12 C 2.920524 3.056030 2.922635 3.706418 3.890816 13 H 2.395767 3.389601 2.330149 2.605717 4.125972 14 H 3.595918 3.344502 3.809662 4.366014 3.983875 15 H 2.361636 2.666064 3.008092 2.546619 3.023028 16 H 3.566544 3.877732 3.229489 4.375519 4.822573 6 7 8 9 10 6 C 0.000000 7 C 1.383597 0.000000 8 H 1.102374 2.149906 0.000000 9 H 2.160376 1.098419 2.482096 0.000000 10 H 2.165694 1.102725 3.117164 1.857523 0.000000 11 C 3.002947 2.859077 3.829998 3.643761 2.858915 12 C 2.701871 2.099908 3.399114 2.551418 2.332987 13 H 3.863385 3.567493 4.794437 4.374518 3.237025 14 H 2.763130 2.398497 3.106593 2.544651 3.026665 15 H 3.211905 3.480248 3.835911 4.254256 3.707474 16 H 3.401848 2.388800 4.144764 2.603770 2.284430 11 12 13 14 15 11 C 0.000000 12 C 1.383211 0.000000 13 H 1.096371 2.158586 0.000000 14 H 2.139183 1.098940 3.082553 0.000000 15 H 1.100904 2.130332 1.871411 2.420675 0.000000 16 H 2.140436 1.098272 2.471019 1.883241 3.081471 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 -0.681886 -1.312508 0.515510 2 6 0 -1.376627 -0.416104 -0.280913 3 1 0 -0.297964 -1.024107 1.505761 4 1 0 -0.808746 -2.393593 0.365928 5 1 0 -2.041825 -0.795699 -1.073873 6 6 0 -1.067204 0.946478 -0.281610 7 6 0 -0.059404 1.453129 0.519630 8 1 0 -1.495497 1.580509 -1.075208 9 1 0 0.288237 2.487402 0.393341 10 1 0 0.160422 1.002248 1.501661 11 6 0 1.248248 -0.965607 -0.264006 12 6 0 1.574072 0.378565 -0.246320 13 1 0 1.688539 -1.656323 0.464749 14 1 0 1.542165 0.940008 -1.190478 15 1 0 0.916896 -1.398325 -1.220536 16 1 0 2.224578 0.754168 0.554908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759687 3.9028548 2.4764684 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 125.3213453736 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= 0.733D+00 DiagD=T ESCF= 104.130363 Diff= 0.998D+02 RMSDP= 0.243D+00. It= 2 PL= 0.538D-01 DiagD=T ESCF= 20.632393 Diff=-0.835D+02 RMSDP= 0.467D-01. It= 3 PL= 0.261D-01 DiagD=F ESCF= 6.215585 Diff=-0.144D+02 RMSDP= 0.370D-01. It= 4 PL= 0.116D-01 DiagD=F ESCF= 0.483007 Diff=-0.573D+01 RMSDP= 0.526D-02. It= 5 PL= 0.535D-02 DiagD=F ESCF= 3.111112 Diff= 0.263D+01 RMSDP= 0.247D-02. It= 6 PL= 0.198D-02 DiagD=F ESCF= 3.078345 Diff=-0.328D-01 RMSDP= 0.189D-02. It= 7 PL= 0.110D-02 DiagD=F ESCF= 3.064008 Diff=-0.143D-01 RMSDP= 0.718D-03. It= 8 PL= 0.701D-03 DiagD=F ESCF= 3.065593 Diff= 0.159D-02 RMSDP= 0.501D-03. 3-point extrapolation. It= 9 PL= 0.442D-03 DiagD=F ESCF= 3.064414 Diff=-0.118D-02 RMSDP= 0.104D-02. It= 10 PL= 0.152D-02 DiagD=F ESCF= 3.063327 Diff=-0.109D-02 RMSDP= 0.542D-03. It= 11 PL= 0.463D-03 DiagD=F ESCF= 3.065387 Diff= 0.206D-02 RMSDP= 0.487D-03. It= 12 PL= 0.371D-03 DiagD=F ESCF= 3.064305 Diff=-0.108D-02 RMSDP= 0.863D-03. It= 13 PL= 0.103D-03 DiagD=F ESCF= 3.061954 Diff=-0.235D-02 RMSDP= 0.175D-03. It= 14 PL= 0.128D-03 DiagD=F ESCF= 3.063080 Diff= 0.113D-02 RMSDP= 0.921D-04. It= 15 PL= 0.595D-04 DiagD=F ESCF= 3.063039 Diff=-0.409D-04 RMSDP= 0.119D-03. It= 16 PL= 0.240D-04 DiagD=F ESCF= 3.062988 Diff=-0.511D-04 RMSDP= 0.405D-04. 4-point extrapolation. It= 17 PL= 0.229D-04 DiagD=F ESCF= 3.062999 Diff= 0.107D-04 RMSDP= 0.266D-04. It= 18 PL= 0.253D-04 DiagD=F ESCF= 3.062992 Diff=-0.623D-05 RMSDP= 0.103D-03. It= 19 PL= 0.113D-04 DiagD=F ESCF= 3.062962 Diff=-0.307D-04 RMSDP= 0.739D-05. It= 20 PL= 0.196D-04 DiagD=F ESCF= 3.062993 Diff= 0.310D-04 RMSDP= 0.122D-04. It= 21 PL= 0.426D-05 DiagD=F ESCF= 3.062992 Diff=-0.650D-06 RMSDP= 0.124D-04. 3-point extrapolation. It= 22 PL= 0.286D-05 DiagD=F ESCF= 3.062992 Diff=-0.572D-06 RMSDP= 0.554D-05. It= 23 PL= 0.449D-05 DiagD=F ESCF= 3.062991 Diff=-0.878D-07 RMSDP= 0.293D-05. It= 24 PL= 0.170D-05 DiagD=F ESCF= 3.062991 Diff=-0.154D-07 RMSDP= 0.278D-05. It= 25 PL= 0.651D-06 DiagD=F ESCF= 3.062991 Diff=-0.298D-07 RMSDP= 0.117D-05. 4-point extrapolation. It= 26 PL= 0.640D-06 DiagD=F ESCF= 3.062991 Diff= 0.171D-08 RMSDP= 0.806D-06. It= 27 PL= 0.926D-06 DiagD=F ESCF= 3.062991 Diff=-0.117D-07 RMSDP= 0.349D-05. It= 28 PL= 0.378D-06 DiagD=F ESCF= 3.062991 Diff=-0.318D-07 RMSDP= 0.390D-06. It= 29 PL= 0.730D-06 DiagD=F ESCF= 3.062991 Diff= 0.395D-07 RMSDP= 0.532D-06. It= 30 PL= 0.181D-06 DiagD=F ESCF= 3.062991 Diff=-0.124D-08 RMSDP= 0.590D-06. 3-point extrapolation. It= 31 PL= 0.123D-06 DiagD=F ESCF= 3.062991 Diff=-0.126D-08 RMSDP= 0.239D-06. It= 32 PL= 0.180D-06 DiagD=F ESCF= 3.062991 Diff= 0.551D-10 RMSDP= 0.129D-06. It= 33 PL= 0.728D-07 DiagD=F ESCF= 3.062991 Diff=-0.121D-09 RMSDP= 0.131D-06. It= 34 PL= 0.297D-07 DiagD=F ESCF= 3.062991 Diff=-0.636D-10 RMSDP= 0.527D-07. Energy= 0.112565064211 NIter= 35. Dipole moment= 0.233319 -0.055633 0.033687 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004135560 0.001588755 -0.000453042 2 6 0.000082951 -0.001168271 -0.002131708 3 1 -0.000450072 0.000096755 0.001866510 4 1 0.000218654 0.000087447 0.000011275 5 1 -0.000340305 -0.000765355 0.001511201 6 6 -0.000486300 0.000495315 -0.001647176 7 6 -0.002381098 -0.002099114 -0.002072139 8 1 -0.000066297 -0.000426752 0.002042745 9 1 -0.000074141 0.000378506 0.000720064 10 1 0.002091644 0.000593056 0.002389541 11 6 -0.004075773 0.005752875 -0.001366938 12 6 -0.000546927 -0.000892980 0.004123420 13 1 -0.001246943 -0.001040861 0.000532199 14 1 0.003085120 -0.001554495 -0.000399389 15 1 -0.003124160 -0.001824434 -0.002796236 16 1 0.003178088 0.000779553 -0.002330329 ------------------------------------------------------------------- Cartesian Forces: Max 0.005752875 RMS 0.001975103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009420869 RMS 0.003423673 Search for a saddle point. Step number 12 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.09350 0.00284 0.00824 0.01253 0.01462 Eigenvalues --- 0.02156 0.02515 0.03386 0.03788 0.04146 Eigenvalues --- 0.04395 0.05276 0.08091 0.08563 0.10265 Eigenvalues --- 0.10901 0.11322 0.11393 0.13501 0.14455 Eigenvalues --- 0.15669 0.16390 0.19003 0.25762 0.26426 Eigenvalues --- 0.29278 0.32688 0.34957 0.36949 0.38047 Eigenvalues --- 0.38916 0.39548 0.40298 0.41197 0.42602 Eigenvalues --- 0.43716 0.45714 0.47401 0.64386 0.90395 Eigenvalues --- 1.05581 1.675311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.07023 -0.00309 -0.00027 0.55276 0.16128 R6 R7 R8 R9 R10 1 0.00550 0.07754 0.07951 -0.06974 0.00539 R11 R12 R13 R14 R15 1 0.00115 0.00105 0.54365 0.12993 0.06288 R16 R17 R18 R19 R20 1 -0.09744 -0.02268 -0.01147 -0.00797 -0.01786 A1 A2 A3 A4 A5 1 0.05457 0.03415 -0.01956 -0.01435 0.05464 A6 A7 A8 A9 A10 1 -0.04090 0.05301 -0.04265 -0.01033 0.03157 A11 A12 A13 A14 A15 1 0.05330 -0.02120 0.09784 0.09924 -0.07214 A16 A17 A18 D1 D2 1 0.09339 0.10618 -0.09275 -0.16298 -0.15449 D3 D4 D5 D6 D7 1 0.03963 0.04812 -0.00093 -0.00239 0.00446 D8 D9 D10 D11 D12 1 0.00301 -0.03934 0.14716 -0.03410 0.15240 D13 D14 D15 D16 1 0.23588 -0.00871 -0.05110 -0.29569 RFO step: Lambda0=1.468216009D-06 Lambda=-1.52919563D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04208143 RMS(Int)= 0.00130339 Iteration 2 RMS(Cart)= 0.00213510 RMS(Int)= 0.00024304 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00024303 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61882 -0.00457 0.00000 -0.01660 -0.01660 2.60222 R2 2.07970 -0.00280 0.00000 0.00070 0.00070 2.08040 R3 2.07630 -0.00022 0.00000 -0.00201 -0.00201 2.07429 R4 3.98790 -0.00469 0.00000 0.08280 0.08280 4.07070 R5 4.52734 0.00111 0.00000 0.03765 0.03765 4.56499 R6 2.08330 -0.00031 0.00000 0.00055 0.00055 2.08385 R7 2.64046 -0.00307 0.00000 -0.00090 -0.00090 2.63957 R8 4.44237 0.00651 0.00000 0.03223 0.03223 4.47460 R9 2.61462 -0.00002 0.00000 -0.00419 -0.00419 2.61043 R10 2.08318 -0.00030 0.00000 -0.00054 -0.00054 2.08265 R11 2.07571 -0.00019 0.00000 0.00347 0.00347 2.07918 R12 2.08385 0.00186 0.00000 -0.00146 -0.00146 2.08238 R13 3.96825 0.00942 0.00000 -0.07854 -0.07854 3.88971 R14 4.51418 -0.00424 0.00000 -0.12270 -0.12270 4.39148 R15 4.40871 -0.00582 0.00000 -0.01920 -0.01920 4.38950 R16 2.61389 0.00759 0.00000 0.00045 0.00045 2.61434 R17 2.07184 0.00094 0.00000 0.00066 0.00066 2.07250 R18 2.08041 0.00063 0.00000 -0.00500 -0.00500 2.07540 R19 2.07670 0.00020 0.00000 0.00646 0.00646 2.08316 R20 2.07543 0.00315 0.00000 0.00010 0.00010 2.07553 A1 2.12056 0.00110 0.00000 -0.00349 -0.00381 2.11675 A2 2.09477 -0.00007 0.00000 0.00862 0.00831 2.10309 A3 2.00493 0.00012 0.00000 0.01061 0.01028 2.01521 A4 2.08649 0.00047 0.00000 -0.00662 -0.00665 2.07984 A5 2.11771 -0.00345 0.00000 0.00208 0.00205 2.11976 A6 2.05899 0.00283 0.00000 0.00722 0.00719 2.06619 A7 2.11543 -0.00163 0.00000 -0.00288 -0.00288 2.11255 A8 2.06598 -0.00016 0.00000 -0.00722 -0.00722 2.05876 A9 2.08206 0.00214 0.00000 0.01030 0.01030 2.09236 A10 2.10453 -0.00121 0.00000 -0.01155 -0.01194 2.09259 A11 2.10737 -0.00131 0.00000 0.00799 0.00761 2.11498 A12 2.00898 -0.00012 0.00000 -0.01423 -0.01465 1.99434 A13 2.10497 -0.00049 0.00000 -0.01145 -0.01228 2.09269 A14 2.05327 0.00351 0.00000 0.02624 0.02541 2.07868 A15 2.03843 -0.00301 0.00000 0.01527 0.01438 2.05280 A16 2.06991 0.00316 0.00000 -0.00820 -0.00839 2.06152 A17 2.07281 -0.00014 0.00000 0.04219 0.04200 2.11480 A18 2.05924 -0.00427 0.00000 -0.05397 -0.05418 2.00506 D1 -2.76680 -0.00366 0.00000 -0.02031 -0.02038 -2.78718 D2 0.59267 -0.00321 0.00000 -0.03559 -0.03561 0.55706 D3 -0.01797 -0.00022 0.00000 0.02916 0.02918 0.01121 D4 -2.94169 0.00023 0.00000 0.01388 0.01395 -2.92774 D5 -0.00654 -0.00508 0.00000 0.00097 0.00100 -0.00554 D6 2.92146 -0.00298 0.00000 0.00331 0.00334 2.92479 D7 -2.93357 -0.00436 0.00000 -0.01243 -0.01245 -2.94603 D8 -0.00558 -0.00226 0.00000 -0.01008 -0.01011 -0.01569 D9 2.96407 0.00143 0.00000 -0.00478 -0.00485 2.95922 D10 -0.56751 -0.00649 0.00000 -0.06128 -0.06120 -0.62872 D11 0.03800 -0.00041 0.00000 -0.00502 -0.00510 0.03290 D12 2.78961 -0.00833 0.00000 -0.06153 -0.06145 2.72815 D13 2.63535 -0.00022 0.00000 0.01160 0.01178 2.64713 D14 -0.07615 0.00397 0.00000 0.07499 0.07508 -0.00107 D15 -0.05760 0.00047 0.00000 -0.06606 -0.06616 -0.12376 D16 -2.76911 0.00467 0.00000 -0.00267 -0.00285 -2.77196 Item Value Threshold Converged? Maximum Force 0.009421 0.000450 NO RMS Force 0.003424 0.000300 NO Maximum Displacement 0.124598 0.001800 NO RMS Displacement 0.041752 0.001200 NO Predicted change in Energy=-8.086718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722713 -0.569166 0.110992 2 6 0 -1.023189 0.572573 0.432441 3 1 0 -1.287316 -1.568586 0.264534 4 1 0 -2.814724 -0.541627 0.003146 5 1 0 -1.574893 1.514110 0.590977 6 6 0 0.368709 0.627839 0.329434 7 6 0 1.095662 -0.467754 -0.094154 8 1 0 0.852964 1.615564 0.396486 9 1 0 2.163874 -0.357801 -0.333727 10 1 0 0.796265 -1.492006 0.180734 11 6 0 -1.111614 -0.741994 -1.947391 12 6 0 0.271732 -0.754391 -1.958496 13 1 0 -1.667506 -1.683639 -2.031545 14 1 0 0.796173 0.136013 -2.342345 15 1 0 -1.639528 0.185708 -2.205926 16 1 0 0.831071 -1.695221 -2.049581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377037 0.000000 3 H 1.100902 2.163912 0.000000 4 H 1.097669 2.152982 1.859016 0.000000 5 H 2.142959 1.102726 3.113242 2.471594 0.000000 6 C 2.419625 1.396799 2.751530 3.407105 2.152086 7 C 2.827650 2.418494 2.649354 3.912294 3.395446 8 H 3.389493 2.146875 3.838883 4.273186 2.437747 9 H 3.917654 3.407343 3.706027 4.993367 4.282233 10 H 2.683607 2.763377 2.086671 3.738181 3.850639 11 C 2.154124 2.720203 2.367855 2.597176 3.427528 12 C 2.880087 3.025597 2.834680 3.663267 3.880199 13 H 2.415691 3.402479 2.330185 2.600052 4.136641 14 H 3.586213 3.346655 3.747319 4.358796 4.015655 15 H 2.438209 2.736881 3.050373 2.605783 3.097015 16 H 3.529573 3.839480 3.139862 4.340079 4.802189 6 7 8 9 10 6 C 0.000000 7 C 1.381380 0.000000 8 H 1.102088 2.154030 0.000000 9 H 2.152646 1.100256 2.479086 0.000000 10 H 2.167638 1.101950 3.115566 1.849715 0.000000 11 C 3.041666 2.895128 3.861529 3.671559 2.954901 12 C 2.674806 2.058347 3.391233 2.525344 2.322825 13 H 3.881150 3.587054 4.809661 4.395442 3.316786 14 H 2.750094 2.347038 3.113437 2.479719 3.002727 15 H 3.264437 3.516797 3.876797 4.273921 3.800521 16 H 3.357097 2.323872 4.116433 2.551316 2.239825 11 12 13 14 15 11 C 0.000000 12 C 1.383447 0.000000 13 H 1.096719 2.151624 0.000000 14 H 2.136946 1.102359 3.078546 0.000000 15 H 1.098255 2.144277 1.877672 2.440024 0.000000 16 H 2.166359 1.098325 2.498669 1.854817 3.109051 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 -0.491947 -1.383050 0.530729 2 6 0 -1.304391 -0.610584 -0.268934 3 1 0 -0.123532 -1.011761 1.499440 4 1 0 -0.449530 -2.471528 0.395470 5 1 0 -1.920948 -1.100282 -1.040982 6 6 0 -1.192700 0.781539 -0.292730 7 6 0 -0.263666 1.435122 0.493358 8 1 0 -1.715663 1.328224 -1.094131 9 1 0 -0.070819 2.507124 0.337844 10 1 0 -0.014758 1.072070 1.503572 11 6 0 1.409577 -0.793226 -0.291805 12 6 0 1.473767 0.586438 -0.212229 13 1 0 1.922492 -1.408532 0.457268 14 1 0 1.393045 1.165042 -1.147054 15 1 0 1.164480 -1.261884 -1.254329 16 1 0 2.031397 1.084094 0.592572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3851498 3.9007566 2.4743837 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 125.3627292454 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= 9.414945 Diff= 0.508D+01 RMSDP= 0.243D+00. It= 2 PL= 0.502D-01 DiagD=T ESCF= 3.581550 Diff=-0.583D+01 RMSDP= 0.689D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.129999 Diff=-0.452D+00 RMSDP= 0.347D-02. It= 4 PL= 0.144D-02 DiagD=F ESCF= 3.051353 Diff=-0.786D-01 RMSDP= 0.597D-03. It= 5 PL= 0.629D-03 DiagD=F ESCF= 3.068993 Diff= 0.176D-01 RMSDP= 0.316D-03. It= 6 PL= 0.325D-03 DiagD=F ESCF= 3.068372 Diff=-0.621D-03 RMSDP= 0.333D-03. It= 7 PL= 0.881D-04 DiagD=F ESCF= 3.067909 Diff=-0.464D-03 RMSDP= 0.674D-04. It= 8 PL= 0.528D-04 DiagD=F ESCF= 3.068073 Diff= 0.164D-03 RMSDP= 0.508D-04. 3-point extrapolation. It= 9 PL= 0.332D-04 DiagD=F ESCF= 3.068060 Diff=-0.129D-04 RMSDP= 0.103D-03. It= 10 PL= 0.113D-03 DiagD=F ESCF= 3.068050 Diff=-0.104D-04 RMSDP= 0.629D-04. It= 11 PL= 0.401D-04 DiagD=F ESCF= 3.068069 Diff= 0.193D-04 RMSDP= 0.473D-04. It= 12 PL= 0.263D-04 DiagD=F ESCF= 3.068058 Diff=-0.111D-04 RMSDP= 0.105D-03. It= 13 PL= 0.434D-05 DiagD=F ESCF= 3.068024 Diff=-0.343D-04 RMSDP= 0.101D-04. 4-point extrapolation. It= 14 PL= 0.361D-05 DiagD=F ESCF= 3.068044 Diff= 0.202D-04 RMSDP= 0.762D-05. It= 15 PL= 0.422D-05 DiagD=F ESCF= 3.068045 Diff= 0.623D-06 RMSDP= 0.386D-04. It= 16 PL= 0.248D-05 DiagD=F ESCF= 3.068039 Diff=-0.528D-05 RMSDP= 0.505D-05. It= 17 PL= 0.162D-05 DiagD=F ESCF= 3.068043 Diff= 0.415D-05 RMSDP= 0.380D-05. 3-point extrapolation. It= 18 PL= 0.126D-05 DiagD=F ESCF= 3.068043 Diff=-0.717D-07 RMSDP= 0.948D-05. It= 19 PL= 0.490D-05 DiagD=F ESCF= 3.068043 Diff=-0.343D-07 RMSDP= 0.442D-05. It= 20 PL= 0.142D-05 DiagD=F ESCF= 3.068043 Diff= 0.679D-07 RMSDP= 0.334D-05. It= 21 PL= 0.106D-05 DiagD=F ESCF= 3.068043 Diff=-0.552D-07 RMSDP= 0.955D-05. It= 22 PL= 0.275D-06 DiagD=F ESCF= 3.068043 Diff=-0.262D-06 RMSDP= 0.212D-06. It= 23 PL= 0.190D-06 DiagD=F ESCF= 3.068043 Diff= 0.189D-06 RMSDP= 0.160D-06. It= 24 PL= 0.126D-06 DiagD=F ESCF= 3.068043 Diff=-0.133D-09 RMSDP= 0.269D-06. It= 25 PL= 0.362D-07 DiagD=F ESCF= 3.068043 Diff=-0.235D-09 RMSDP= 0.513D-07. Energy= 0.112750722250 NIter= 26. Dipole moment= 0.232843 -0.002545 0.039297 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000507003 -0.004454312 -0.005375252 2 6 -0.000148692 0.004531670 -0.000054518 3 1 -0.001492037 -0.000048199 0.001488705 4 1 -0.000299676 -0.000297214 0.001116476 5 1 0.000550069 0.000046260 0.001224426 6 6 -0.002330889 0.003713904 0.000086136 7 6 0.001943905 -0.002945299 0.001713265 8 1 0.000765483 -0.000548011 0.001261299 9 1 -0.000156812 0.000275263 0.000157031 10 1 0.000260568 0.000046108 0.002107371 11 6 0.002798508 -0.000194801 0.007727829 12 6 0.003432684 0.004193472 -0.006407539 13 1 -0.002398396 0.000271678 -0.000272042 14 1 0.001139413 -0.000281863 -0.000560147 15 1 -0.002258001 -0.001664674 -0.001388140 16 1 -0.001299124 -0.002643984 -0.002824900 ------------------------------------------------------------------- Cartesian Forces: Max 0.007727829 RMS 0.002462307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009768490 RMS 0.003850873 Search for a saddle point. Step number 13 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.09352 -0.00345 0.00811 0.01219 0.01597 Eigenvalues --- 0.02191 0.02675 0.03394 0.03787 0.04179 Eigenvalues --- 0.04551 0.05375 0.08092 0.08799 0.10277 Eigenvalues --- 0.10993 0.11324 0.12137 0.13526 0.14646 Eigenvalues --- 0.15671 0.16411 0.19009 0.25802 0.26139 Eigenvalues --- 0.29146 0.33004 0.35026 0.36952 0.38057 Eigenvalues --- 0.38920 0.39557 0.40294 0.41200 0.42616 Eigenvalues --- 0.43728 0.45735 0.47363 0.64283 0.90333 Eigenvalues --- 1.05509 1.704651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06899 -0.00238 0.00022 0.52527 0.15727 R6 R7 R8 R9 R10 1 0.00531 0.07719 0.07173 -0.07122 0.00559 R11 R12 R13 R14 R15 1 0.00039 0.00077 0.56985 0.16536 0.06981 R16 R17 R18 R19 R20 1 -0.09639 -0.02197 -0.01042 -0.00896 -0.01818 A1 A2 A3 A4 A5 1 0.04969 0.03102 -0.02405 -0.01473 0.05368 A6 A7 A8 A9 A10 1 -0.04033 0.05391 -0.04342 -0.01045 0.03561 A11 A12 A13 A14 A15 1 0.05758 -0.01540 0.09200 0.08775 -0.08449 A16 A17 A18 D1 D2 1 0.09526 0.10517 -0.07948 -0.16067 -0.14790 D3 D4 D5 D6 D7 1 0.03027 0.04304 -0.00403 -0.00546 0.00587 D8 D9 D10 D11 D12 1 0.00444 -0.04023 0.15811 -0.03505 0.16329 D13 D14 D15 D16 1 0.23885 -0.01268 -0.03076 -0.28229 RFO step: Lambda0=1.920462028D-05 Lambda=-3.47107997D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.032 Iteration 1 RMS(Cart)= 0.04257516 RMS(Int)= 0.00087992 Iteration 2 RMS(Cart)= 0.00133050 RMS(Int)= 0.00020497 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00020497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60222 0.00542 0.00000 -0.00235 -0.00235 2.59987 R2 2.08040 0.00316 0.00000 0.00669 0.00669 2.08709 R3 2.07429 0.00018 0.00000 0.00045 0.00045 2.07474 R4 4.07070 0.00826 0.00000 -0.11989 -0.11989 3.95081 R5 4.56499 -0.00431 0.00000 -0.08298 -0.08298 4.48201 R6 2.08385 -0.00006 0.00000 -0.00052 -0.00052 2.08333 R7 2.63957 0.00050 0.00000 0.00042 0.00042 2.63999 R8 4.47460 -0.00838 0.00000 -0.08391 -0.08391 4.39069 R9 2.61043 0.00311 0.00000 -0.01519 -0.01519 2.59524 R10 2.08265 -0.00008 0.00000 0.00141 0.00141 2.08405 R11 2.07918 -0.00016 0.00000 -0.00159 -0.00159 2.07760 R12 2.08238 -0.00412 0.00000 -0.00295 -0.00295 2.07943 R13 3.88971 -0.00646 0.00000 0.09649 0.09649 3.98620 R14 4.39148 0.00515 0.00000 0.09349 0.09349 4.48498 R15 4.38950 0.00977 0.00000 0.01462 0.01462 4.40412 R16 2.61434 0.00350 0.00000 0.00228 0.00228 2.61662 R17 2.07250 0.00295 0.00000 0.00166 0.00166 2.07416 R18 2.07540 0.00001 0.00000 0.00232 0.00232 2.07772 R19 2.08316 0.00051 0.00000 -0.00177 -0.00177 2.08139 R20 2.07553 -0.00055 0.00000 -0.00436 -0.00436 2.07118 A1 2.11675 -0.00136 0.00000 -0.02485 -0.02511 2.09164 A2 2.10309 -0.00057 0.00000 0.00930 0.00904 2.11213 A3 2.01521 -0.00072 0.00000 0.00338 0.00309 2.01831 A4 2.07984 0.00179 0.00000 -0.00863 -0.00872 2.07112 A5 2.11976 0.00008 0.00000 -0.00539 -0.00549 2.11426 A6 2.06619 -0.00144 0.00000 0.00939 0.00927 2.07545 A7 2.11255 -0.00109 0.00000 0.00164 0.00163 2.11418 A8 2.05876 0.00207 0.00000 -0.01433 -0.01433 2.04443 A9 2.09236 -0.00114 0.00000 0.01131 0.01130 2.10366 A10 2.09259 -0.00031 0.00000 0.00588 0.00530 2.09789 A11 2.11498 0.00210 0.00000 0.01763 0.01706 2.13204 A12 1.99434 0.00037 0.00000 -0.00038 -0.00100 1.99334 A13 2.09269 -0.00086 0.00000 -0.00919 -0.00966 2.08303 A14 2.07868 0.00257 0.00000 -0.00557 -0.00604 2.07264 A15 2.05280 -0.00292 0.00000 -0.00345 -0.00396 2.04884 A16 2.06152 0.00192 0.00000 -0.00586 -0.00608 2.05544 A17 2.11480 -0.00128 0.00000 0.01427 0.01406 2.12886 A18 2.00506 -0.00024 0.00000 0.00823 0.00799 2.01305 D1 -2.78718 0.00951 0.00000 -0.03168 -0.03165 -2.81883 D2 0.55706 0.00716 0.00000 -0.00611 -0.00623 0.55083 D3 0.01121 0.00022 0.00000 -0.07299 -0.07287 -0.06166 D4 -2.92774 -0.00213 0.00000 -0.04741 -0.04744 -2.97519 D5 -0.00554 0.00702 0.00000 -0.02539 -0.02548 -0.03102 D6 2.92479 0.00599 0.00000 -0.03142 -0.03146 2.89334 D7 -2.94603 0.00433 0.00000 0.00200 0.00204 -2.94399 D8 -0.01569 0.00330 0.00000 -0.00403 -0.00395 -0.01964 D9 2.95922 -0.00022 0.00000 -0.00429 -0.00440 2.95481 D10 -0.62872 0.00548 0.00000 0.05571 0.05578 -0.57294 D11 0.03290 0.00045 0.00000 0.00495 0.00488 0.03778 D12 2.72815 0.00614 0.00000 0.06495 0.06506 2.79321 D13 2.64713 -0.00265 0.00000 0.06054 0.06067 2.70780 D14 -0.00107 -0.00351 0.00000 0.02082 0.02087 0.01979 D15 -0.12376 0.00162 0.00000 0.11620 0.11615 -0.00761 D16 -2.77196 0.00076 0.00000 0.07648 0.07635 -2.69561 Item Value Threshold Converged? Maximum Force 0.009768 0.000450 NO RMS Force 0.003851 0.000300 NO Maximum Displacement 0.119058 0.001800 NO RMS Displacement 0.042146 0.001200 NO Predicted change in Energy=-2.617191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698365 -0.569255 0.077346 2 6 0 -1.008232 0.571950 0.415236 3 1 0 -1.236017 -1.559194 0.238743 4 1 0 -2.792995 -0.564253 -0.007264 5 1 0 -1.570428 1.511609 0.543191 6 6 0 0.385374 0.624462 0.332911 7 6 0 1.115693 -0.472544 -0.053461 8 1 0 0.854998 1.621085 0.382294 9 1 0 2.186106 -0.371415 -0.283041 10 1 0 0.800294 -1.499543 0.184552 11 6 0 -1.144813 -0.735426 -1.931861 12 6 0 0.239568 -0.754805 -1.951440 13 1 0 -1.697329 -1.679870 -2.018334 14 1 0 0.760964 0.158302 -2.279342 15 1 0 -1.665221 0.184571 -2.234584 16 1 0 0.805371 -1.686051 -2.069367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375792 0.000000 3 H 1.104442 2.150537 0.000000 4 H 1.097906 2.157508 1.864030 0.000000 5 H 2.136206 1.102449 3.103924 2.471208 0.000000 6 C 2.415004 1.397023 2.721421 3.410395 2.157871 7 C 2.818756 2.412821 2.607055 3.910037 3.392359 8 H 3.377906 2.138550 3.808822 4.270283 2.433222 9 H 3.906166 3.403135 3.659782 4.990459 4.282521 10 H 2.668375 2.759541 2.037905 3.717968 3.849153 11 C 2.090680 2.690121 2.323453 2.539661 3.369895 12 C 2.811758 2.986376 2.760669 3.607294 3.825689 13 H 2.371780 3.386416 2.306896 2.547448 4.094271 14 H 3.483047 3.249909 3.643964 4.279608 3.903014 15 H 2.431948 2.757397 3.056514 2.606447 3.079942 16 H 3.481997 3.815885 3.083947 4.296387 4.763917 6 7 8 9 10 6 C 0.000000 7 C 1.373343 0.000000 8 H 1.102834 2.154327 0.000000 9 H 2.147977 1.099417 2.486880 0.000000 10 H 2.169232 1.100388 3.127365 1.847103 0.000000 11 C 3.052862 2.950827 3.861049 3.734452 2.974310 12 C 2.672433 2.109406 3.386727 2.592210 2.330561 13 H 3.895633 3.637507 4.813906 4.450209 3.335168 14 H 2.679970 2.340586 3.038565 2.509352 2.969978 15 H 3.315189 3.594799 3.906805 4.353201 3.842814 16 H 3.359436 2.373347 4.117068 2.612596 2.261629 11 12 13 14 15 11 C 0.000000 12 C 1.384655 0.000000 13 H 1.097600 2.147508 0.000000 14 H 2.133420 1.101425 3.080618 0.000000 15 H 1.099482 2.142619 1.877215 2.426740 0.000000 16 H 2.173894 1.096020 2.503227 1.856798 3.103280 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 -0.153187 1.417868 0.540899 2 6 0 0.913805 1.088992 -0.262949 3 1 0 -0.303927 0.888069 1.498178 4 1 0 -0.644451 2.396127 0.456828 5 1 0 1.232584 1.805281 -1.038000 6 6 0 1.415339 -0.214363 -0.300404 7 6 0 0.883409 -1.202884 0.490764 8 1 0 2.099821 -0.466380 -1.127577 9 1 0 1.164467 -2.253149 0.327463 10 1 0 0.473581 -0.995673 1.490744 11 6 0 -1.613487 0.167453 -0.280642 12 6 0 -1.098966 -1.116855 -0.225044 13 1 0 -2.335557 0.491103 0.480010 14 1 0 -0.733279 -1.564190 -1.162754 15 1 0 -1.630256 0.689067 -1.248370 16 1 0 -1.404459 -1.831528 0.547728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4155174 3.9170043 2.4947522 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 125.6644762444 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= 105.729162 Diff= 0.101D+03 RMSDP= 0.243D+00. It= 2 PL= 0.573D-01 DiagD=T ESCF= 20.393434 Diff=-0.853D+02 RMSDP= 0.463D-01. It= 3 PL= 0.253D-01 DiagD=F ESCF= 6.249435 Diff=-0.141D+02 RMSDP= 0.338D-01. It= 4 PL= 0.154D-01 DiagD=F ESCF= 1.225561 Diff=-0.502D+01 RMSDP= 0.518D-02. It= 5 PL= 0.624D-02 DiagD=F ESCF= 3.141155 Diff= 0.192D+01 RMSDP= 0.242D-02. It= 6 PL= 0.273D-02 DiagD=F ESCF= 3.110458 Diff=-0.307D-01 RMSDP= 0.257D-02. It= 7 PL= 0.122D-02 DiagD=F ESCF= 3.085695 Diff=-0.248D-01 RMSDP= 0.800D-03. It= 8 PL= 0.949D-03 DiagD=F ESCF= 3.091692 Diff= 0.600D-02 RMSDP= 0.533D-03. 3-point extrapolation. It= 9 PL= 0.566D-03 DiagD=F ESCF= 3.090358 Diff=-0.133D-02 RMSDP= 0.992D-03. It= 10 PL= 0.186D-02 DiagD=F ESCF= 3.088673 Diff=-0.169D-02 RMSDP= 0.597D-03. It= 11 PL= 0.572D-03 DiagD=F ESCF= 3.091743 Diff= 0.307D-02 RMSDP= 0.546D-03. It= 12 PL= 0.495D-03 DiagD=F ESCF= 3.090392 Diff=-0.135D-02 RMSDP= 0.950D-03. It= 13 PL= 0.125D-03 DiagD=F ESCF= 3.087538 Diff=-0.285D-02 RMSDP= 0.197D-03. It= 14 PL= 0.190D-03 DiagD=F ESCF= 3.088892 Diff= 0.135D-02 RMSDP= 0.101D-03. It= 15 PL= 0.914D-04 DiagD=F ESCF= 3.088843 Diff=-0.491D-04 RMSDP= 0.128D-03. It= 16 PL= 0.314D-04 DiagD=F ESCF= 3.088783 Diff=-0.596D-04 RMSDP= 0.442D-04. 4-point extrapolation. It= 17 PL= 0.337D-04 DiagD=F ESCF= 3.088795 Diff= 0.121D-04 RMSDP= 0.287D-04. It= 18 PL= 0.348D-04 DiagD=F ESCF= 3.088788 Diff=-0.718D-05 RMSDP= 0.110D-03. It= 19 PL= 0.149D-04 DiagD=F ESCF= 3.088753 Diff=-0.349D-04 RMSDP= 0.789D-05. It= 20 PL= 0.218D-04 DiagD=F ESCF= 3.088788 Diff= 0.354D-04 RMSDP= 0.135D-04. It= 21 PL= 0.488D-05 DiagD=F ESCF= 3.088788 Diff=-0.789D-06 RMSDP= 0.129D-04. 3-point extrapolation. It= 22 PL= 0.421D-05 DiagD=F ESCF= 3.088787 Diff=-0.636D-06 RMSDP= 0.617D-05. It= 23 PL= 0.685D-05 DiagD=F ESCF= 3.088787 Diff=-0.202D-06 RMSDP= 0.317D-05. It= 24 PL= 0.275D-05 DiagD=F ESCF= 3.088787 Diff= 0.319D-07 RMSDP= 0.293D-05. It= 25 PL= 0.980D-06 DiagD=F ESCF= 3.088787 Diff=-0.329D-07 RMSDP= 0.117D-05. 4-point extrapolation. It= 26 PL= 0.867D-06 DiagD=F ESCF= 3.088787 Diff= 0.310D-08 RMSDP= 0.797D-06. It= 27 PL= 0.112D-05 DiagD=F ESCF= 3.088787 Diff=-0.102D-07 RMSDP= 0.345D-05. It= 28 PL= 0.527D-06 DiagD=F ESCF= 3.088787 Diff=-0.316D-07 RMSDP= 0.371D-06. It= 29 PL= 0.733D-06 DiagD=F ESCF= 3.088787 Diff= 0.378D-07 RMSDP= 0.528D-06. It= 30 PL= 0.198D-06 DiagD=F ESCF= 3.088787 Diff=-0.121D-08 RMSDP= 0.540D-06. 3-point extrapolation. It= 31 PL= 0.162D-06 DiagD=F ESCF= 3.088787 Diff=-0.109D-08 RMSDP= 0.241D-06. It= 32 PL= 0.242D-06 DiagD=F ESCF= 3.088787 Diff=-0.153D-09 RMSDP= 0.126D-06. It= 33 PL= 0.949D-07 DiagD=F ESCF= 3.088787 Diff=-0.300D-10 RMSDP= 0.121D-06. It= 34 PL= 0.381D-07 DiagD=F ESCF= 3.088787 Diff=-0.674D-10 RMSDP= 0.490D-07. Energy= 0.113513045962 NIter= 35. Dipole moment= -0.230021 -0.089301 0.034889 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001746063 -0.009449850 -0.002153019 2 6 -0.002046983 0.008421091 -0.000629566 3 1 -0.004018344 -0.000361934 0.002634567 4 1 -0.000121979 0.000110137 0.000882642 5 1 0.001400264 0.000621054 0.002492033 6 6 -0.005085757 0.009044200 0.001798326 7 6 0.005176357 -0.007082429 -0.000704803 8 1 0.001994117 -0.001165365 0.001923135 9 1 -0.000145334 0.000222078 -0.000610962 10 1 0.000452805 -0.000239919 0.003087043 11 6 0.006125599 -0.001804314 0.003946027 12 6 0.002497828 0.006766439 -0.008347923 13 1 -0.002786551 -0.000049739 -0.001600342 14 1 0.001781302 -0.000803202 -0.002584814 15 1 -0.002343204 -0.001600260 0.000523963 16 1 -0.001134058 -0.002627987 -0.000656309 ------------------------------------------------------------------- Cartesian Forces: Max 0.009449850 RMS 0.003618595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017756819 RMS 0.006193797 Search for a saddle point. Step number 14 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 Eigenvalues --- -0.09363 0.00176 0.00937 0.01261 0.01655 Eigenvalues --- 0.02058 0.02361 0.03407 0.03817 0.04109 Eigenvalues --- 0.04289 0.05257 0.07995 0.08658 0.10220 Eigenvalues --- 0.11040 0.11268 0.12732 0.13528 0.15414 Eigenvalues --- 0.15695 0.16538 0.19014 0.25624 0.26157 Eigenvalues --- 0.29157 0.34094 0.35419 0.36950 0.38106 Eigenvalues --- 0.38975 0.39575 0.40290 0.41212 0.42656 Eigenvalues --- 0.43893 0.45715 0.47394 0.64540 0.90338 Eigenvalues --- 1.05359 1.736441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.07056 -0.00037 -0.00065 0.51319 0.10228 R6 R7 R8 R9 R10 1 0.00542 0.07878 0.03090 -0.07446 0.00595 R11 R12 R13 R14 R15 1 0.00103 -0.00010 0.56344 0.12264 0.05261 R16 R17 R18 R19 R20 1 -0.09754 -0.02313 -0.01139 -0.00815 -0.02000 A1 A2 A3 A4 A5 1 0.04408 0.03990 -0.01864 -0.01734 0.05177 A6 A7 A8 A9 A10 1 -0.03844 0.05300 -0.04898 -0.00564 0.03364 A11 A12 A13 A14 A15 1 0.05960 -0.02383 0.09576 0.10153 -0.07773 A16 A17 A18 D1 D2 1 0.09667 0.11660 -0.09685 -0.19293 -0.16750 D3 D4 D5 D6 D7 1 0.00029 0.02572 -0.01390 -0.02337 0.00886 D8 D9 D10 D11 D12 1 -0.00061 -0.03941 0.17030 -0.02464 0.18507 D13 D14 D15 D16 1 0.26894 0.00351 -0.01908 -0.28452 RFO step: Lambda0=5.407646076D-07 Lambda=-2.99908058D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06500774 RMS(Int)= 0.00199611 Iteration 2 RMS(Cart)= 0.00373298 RMS(Int)= 0.00005265 Iteration 3 RMS(Cart)= 0.00001068 RMS(Int)= 0.00005211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59987 0.01118 0.00000 0.00987 0.00987 2.60974 R2 2.08709 0.00458 0.00000 -0.00710 -0.00710 2.07999 R3 2.07474 0.00005 0.00000 0.00148 0.00148 2.07623 R4 3.95081 0.01776 0.00000 0.07107 0.07107 4.02189 R5 4.48201 -0.00588 0.00000 0.03496 0.03496 4.51697 R6 2.08333 0.00010 0.00000 0.00019 0.00019 2.08352 R7 2.63999 0.00266 0.00000 -0.00003 -0.00003 2.63996 R8 4.39069 -0.01269 0.00000 0.04419 0.04419 4.43488 R9 2.59524 0.00808 0.00000 0.02020 0.02020 2.61544 R10 2.08405 -0.00012 0.00000 -0.00107 -0.00107 2.08298 R11 2.07760 0.00001 0.00000 -0.00010 -0.00010 2.07750 R12 2.07943 -0.00524 0.00000 0.00216 0.00216 2.08159 R13 3.98620 -0.00967 0.00000 -0.02615 -0.02615 3.96005 R14 4.48498 0.00536 0.00000 -0.02343 -0.02343 4.46155 R15 4.40412 0.01403 0.00000 0.02367 0.02367 4.42779 R16 2.61662 0.00324 0.00000 -0.00243 -0.00243 2.61419 R17 2.07416 0.00435 0.00000 -0.00194 -0.00194 2.07222 R18 2.07772 -0.00037 0.00000 0.00118 0.00118 2.07890 R19 2.08139 0.00095 0.00000 -0.00139 -0.00139 2.08001 R20 2.07118 -0.00074 0.00000 0.00359 0.00359 2.07476 A1 2.09164 -0.00051 0.00000 0.03136 0.03137 2.12301 A2 2.11213 -0.00228 0.00000 -0.01413 -0.01412 2.09801 A3 2.01831 -0.00173 0.00000 -0.01673 -0.01672 2.00159 A4 2.07112 0.00364 0.00000 0.01788 0.01783 2.08895 A5 2.11426 0.00082 0.00000 0.00343 0.00336 2.11762 A6 2.07545 -0.00372 0.00000 -0.01678 -0.01689 2.05857 A7 2.11418 -0.00153 0.00000 0.00270 0.00269 2.11687 A8 2.04443 0.00399 0.00000 0.02040 0.02040 2.06483 A9 2.10366 -0.00283 0.00000 -0.02193 -0.02194 2.08172 A10 2.09789 0.00032 0.00000 -0.00035 -0.00041 2.09748 A11 2.13204 0.00198 0.00000 -0.01620 -0.01627 2.11577 A12 1.99334 0.00056 0.00000 0.01036 0.01029 2.00363 A13 2.08303 -0.00160 0.00000 0.02355 0.02355 2.10658 A14 2.07264 0.00311 0.00000 -0.00268 -0.00268 2.06996 A15 2.04884 -0.00310 0.00000 -0.01894 -0.01895 2.02989 A16 2.05544 0.00247 0.00000 0.01700 0.01701 2.07245 A17 2.12886 -0.00103 0.00000 -0.02784 -0.02784 2.10103 A18 2.01305 -0.00087 0.00000 0.01593 0.01594 2.02899 D1 -2.81883 0.01517 0.00000 0.04977 0.04989 -2.76894 D2 0.55083 0.01191 0.00000 0.02913 0.02902 0.57985 D3 -0.06166 0.00115 0.00000 0.04781 0.04792 -0.01374 D4 -2.97519 -0.00210 0.00000 0.02717 0.02705 -2.94813 D5 -0.03102 0.01133 0.00000 0.03904 0.03889 0.00787 D6 2.89334 0.00909 0.00000 0.04233 0.04226 2.93560 D7 -2.94399 0.00713 0.00000 0.01391 0.01398 -2.93001 D8 -0.01964 0.00489 0.00000 0.01721 0.01736 -0.00228 D9 2.95481 -0.00124 0.00000 -0.00786 -0.00791 2.94690 D10 -0.57294 0.00772 0.00000 -0.02475 -0.02478 -0.59772 D11 0.03778 0.00023 0.00000 -0.01661 -0.01659 0.02119 D12 2.79321 0.00919 0.00000 -0.03350 -0.03345 2.75976 D13 2.70780 -0.00473 0.00000 0.02251 0.02251 2.73031 D14 0.01979 -0.00597 0.00000 0.00526 0.00526 0.02505 D15 -0.00761 0.00012 0.00000 0.02220 0.02220 0.01459 D16 -2.69561 -0.00112 0.00000 0.00495 0.00495 -2.69066 Item Value Threshold Converged? Maximum Force 0.017757 0.000450 NO RMS Force 0.006194 0.000300 NO Maximum Displacement 0.174849 0.001800 NO RMS Displacement 0.067962 0.001200 NO Predicted change in Energy=-1.543593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731813 -0.549300 0.098158 2 6 0 -1.018538 0.587203 0.424971 3 1 0 -1.328544 -1.556833 0.281880 4 1 0 -2.824466 -0.504755 -0.007901 5 1 0 -1.549296 1.543192 0.566384 6 6 0 0.375745 0.618257 0.343523 7 6 0 1.095974 -0.486324 -0.076845 8 1 0 0.882276 1.594115 0.421741 9 1 0 2.166184 -0.392177 -0.310064 10 1 0 0.763040 -1.509186 0.160392 11 6 0 -1.099035 -0.780033 -1.920746 12 6 0 0.281205 -0.721654 -1.993136 13 1 0 -1.621991 -1.742612 -1.970023 14 1 0 0.754454 0.212882 -2.331072 15 1 0 -1.679854 0.106042 -2.216979 16 1 0 0.869623 -1.639193 -2.124707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381017 0.000000 3 H 1.100682 2.171052 0.000000 4 H 1.098692 2.154327 1.851654 0.000000 5 H 2.151992 1.102550 3.120870 2.479909 0.000000 6 C 2.421816 1.397005 2.763949 3.409693 2.147313 7 C 2.833896 2.423931 2.674501 3.921089 3.395605 8 H 3.395938 2.151041 3.851722 4.281330 2.436403 9 H 3.922463 3.412025 3.730944 5.001056 4.280024 10 H 2.673863 2.763851 2.095651 3.729263 3.850810 11 C 2.128290 2.716284 2.346839 2.590727 3.433063 12 C 2.907827 3.041329 2.909384 3.692343 3.877036 13 H 2.390278 3.395318 2.278528 2.613075 4.151524 14 H 3.558596 3.298392 3.781308 4.326754 3.933477 15 H 2.406664 2.765638 3.022063 2.561881 3.135212 16 H 3.591165 3.875932 3.260426 4.406145 4.818788 6 7 8 9 10 6 C 0.000000 7 C 1.384030 0.000000 8 H 1.102266 2.149996 0.000000 9 H 2.157273 1.099366 2.475745 0.000000 10 H 2.170150 1.101532 3.116569 1.854144 0.000000 11 C 3.042549 2.881718 3.879358 3.661473 2.886195 12 C 2.695232 2.095567 3.399369 2.548418 2.343087 13 H 3.862272 3.542558 4.808912 4.350794 3.206483 14 H 2.731521 2.384757 3.082552 2.538416 3.028694 15 H 3.323254 3.554756 3.967583 4.321638 3.772080 16 H 3.381148 2.360949 4.115683 2.555201 2.291275 11 12 13 14 15 11 C 0.000000 12 C 1.383369 0.000000 13 H 1.096572 2.159871 0.000000 14 H 2.142351 1.100692 3.098678 0.000000 15 H 1.100106 2.140313 1.865973 2.439321 0.000000 16 H 2.157630 1.097918 2.498552 1.867092 3.090985 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 -0.510813 -1.386383 0.506272 2 6 0 -1.313763 -0.588078 -0.284416 3 1 0 -0.160022 -1.053179 1.494919 4 1 0 -0.494645 -2.474704 0.356535 5 1 0 -1.929296 -1.046535 -1.075967 6 6 0 -1.188202 0.803247 -0.275942 7 6 0 -0.247597 1.435236 0.518659 8 1 0 -1.706478 1.379602 -1.059648 9 1 0 -0.036639 2.505279 0.380423 10 1 0 0.027212 1.034056 1.507046 11 6 0 1.393464 -0.806491 -0.246769 12 6 0 1.497115 0.572941 -0.258404 13 1 0 1.879218 -1.397780 0.538654 14 1 0 1.360144 1.106003 -1.211613 15 1 0 1.191066 -1.327389 -1.194362 16 1 0 2.088217 1.091822 0.507614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3746048 3.8818275 2.4622518 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 125.1720511826 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= 0.736D+00 DiagD=T ESCF= 105.634204 Diff= 0.101D+03 RMSDP= 0.243D+00. It= 2 PL= 0.625D-01 DiagD=T ESCF= 20.417758 Diff=-0.852D+02 RMSDP= 0.464D-01. It= 3 PL= 0.301D-01 DiagD=F ESCF= 6.230957 Diff=-0.142D+02 RMSDP= 0.399D-01. It= 4 PL= 0.153D-01 DiagD=F ESCF= -0.188564 Diff=-0.642D+01 RMSDP= 0.594D-02. It= 5 PL= 0.846D-02 DiagD=F ESCF= 3.108201 Diff= 0.330D+01 RMSDP= 0.290D-02. It= 6 PL= 0.223D-02 DiagD=F ESCF= 3.063507 Diff=-0.447D-01 RMSDP= 0.180D-02. It= 7 PL= 0.149D-02 DiagD=F ESCF= 3.049763 Diff=-0.137D-01 RMSDP= 0.766D-03. It= 8 PL= 0.857D-03 DiagD=F ESCF= 3.050057 Diff= 0.293D-03 RMSDP= 0.534D-03. 3-point extrapolation. It= 9 PL= 0.546D-03 DiagD=F ESCF= 3.048740 Diff=-0.132D-02 RMSDP= 0.111D-02. It= 10 PL= 0.183D-02 DiagD=F ESCF= 3.047478 Diff=-0.126D-02 RMSDP= 0.564D-03. It= 11 PL= 0.569D-03 DiagD=F ESCF= 3.049872 Diff= 0.239D-02 RMSDP= 0.523D-03. It= 12 PL= 0.453D-03 DiagD=F ESCF= 3.048640 Diff=-0.123D-02 RMSDP= 0.865D-03. It= 13 PL= 0.156D-03 DiagD=F ESCF= 3.046247 Diff=-0.239D-02 RMSDP= 0.198D-03. It= 14 PL= 0.149D-03 DiagD=F ESCF= 3.047290 Diff= 0.104D-02 RMSDP= 0.106D-03. It= 15 PL= 0.684D-04 DiagD=F ESCF= 3.047236 Diff=-0.532D-04 RMSDP= 0.131D-03. It= 16 PL= 0.282D-04 DiagD=F ESCF= 3.047174 Diff=-0.626D-04 RMSDP= 0.474D-04. 4-point extrapolation. It= 17 PL= 0.278D-04 DiagD=F ESCF= 3.047185 Diff= 0.109D-04 RMSDP= 0.310D-04. It= 18 PL= 0.270D-04 DiagD=F ESCF= 3.047176 Diff=-0.912D-05 RMSDP= 0.104D-03. It= 19 PL= 0.115D-04 DiagD=F ESCF= 3.047145 Diff=-0.310D-04 RMSDP= 0.554D-05. It= 20 PL= 0.224D-04 DiagD=F ESCF= 3.047176 Diff= 0.315D-04 RMSDP= 0.113D-04. It= 21 PL= 0.537D-05 DiagD=F ESCF= 3.047176 Diff=-0.548D-06 RMSDP= 0.107D-04. It= 22 PL= 0.231D-05 DiagD=F ESCF= 3.047175 Diff=-0.435D-06 RMSDP= 0.511D-05. 3-point extrapolation. It= 23 PL= 0.236D-05 DiagD=F ESCF= 3.047175 Diff=-0.198D-07 RMSDP= 0.345D-05. It= 24 PL= 0.405D-05 DiagD=F ESCF= 3.047175 Diff=-0.336D-06 RMSDP= 0.147D-04. It= 25 PL= 0.143D-05 DiagD=F ESCF= 3.047174 Diff=-0.506D-06 RMSDP= 0.211D-05. It= 26 PL= 0.392D-05 DiagD=F ESCF= 3.047175 Diff= 0.796D-06 RMSDP= 0.282D-05. It= 27 PL= 0.115D-05 DiagD=F ESCF= 3.047175 Diff=-0.344D-07 RMSDP= 0.308D-05. 3-point extrapolation. It= 28 PL= 0.505D-06 DiagD=F ESCF= 3.047175 Diff=-0.343D-07 RMSDP= 0.126D-05. It= 29 PL= 0.796D-06 DiagD=F ESCF= 3.047175 Diff= 0.131D-08 RMSDP= 0.664D-06. It= 30 PL= 0.392D-06 DiagD=F ESCF= 3.047175 Diff=-0.314D-08 RMSDP= 0.674D-06. It= 31 PL= 0.114D-06 DiagD=F ESCF= 3.047175 Diff=-0.170D-08 RMSDP= 0.260D-06. 4-point extrapolation. It= 32 PL= 0.134D-06 DiagD=F ESCF= 3.047175 Diff= 0.207D-09 RMSDP= 0.174D-06. It= 33 PL= 0.142D-06 DiagD=F ESCF= 3.047175 Diff=-0.374D-09 RMSDP= 0.601D-06. It= 34 PL= 0.613D-07 DiagD=F ESCF= 3.047175 Diff=-0.984D-09 RMSDP= 0.434D-07. Energy= 0.111983810578 NIter= 35. Dipole moment= 0.232046 -0.011946 0.037612 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000551045 -0.000600047 -0.000653485 2 6 -0.000261782 0.000504751 -0.001376999 3 1 -0.000142281 0.000225479 0.001911910 4 1 0.000103654 0.000234737 -0.000022341 5 1 -0.000358382 -0.000651679 0.001257319 6 6 0.001932759 -0.000689473 -0.002472362 7 6 -0.001472779 0.000431444 0.001307477 8 1 0.000003536 -0.000291082 0.001477152 9 1 -0.000214214 0.000241106 0.000752859 10 1 0.000697123 0.000336065 0.001644063 11 6 0.000987947 0.003191113 -0.000073371 12 6 -0.001218103 0.001606894 -0.000167320 13 1 -0.000802111 -0.001268899 -0.001035072 14 1 0.001363559 -0.001201165 -0.001257464 15 1 -0.001868875 -0.001159496 0.000076807 16 1 0.000698905 -0.000909748 -0.001369171 ------------------------------------------------------------------- Cartesian Forces: Max 0.003191113 RMS 0.001130680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003029186 RMS 0.001012411 Search for a saddle point. Step number 15 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 Eigenvalues --- -0.09354 0.00759 0.00945 0.01209 0.01731 Eigenvalues --- 0.02201 0.03041 0.03524 0.03816 0.04166 Eigenvalues --- 0.04441 0.05335 0.07886 0.08835 0.10189 Eigenvalues --- 0.11069 0.11266 0.12822 0.13549 0.15529 Eigenvalues --- 0.15710 0.16623 0.19015 0.25302 0.25938 Eigenvalues --- 0.28988 0.34318 0.35348 0.36953 0.38114 Eigenvalues --- 0.38987 0.39554 0.40287 0.41214 0.42693 Eigenvalues --- 0.44035 0.45711 0.47388 0.64425 0.90225 Eigenvalues --- 1.05061 1.739161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.07244 -0.00046 -0.00029 0.50694 0.10842 R6 R7 R8 R9 R10 1 0.00514 0.07909 0.04116 -0.07917 0.00597 R11 R12 R13 R14 R15 1 0.00060 -0.00027 0.57086 0.13720 0.05701 R16 R17 R18 R19 R20 1 -0.09792 -0.02174 -0.01090 -0.00916 -0.01923 A1 A2 A3 A4 A5 1 0.04232 0.03954 -0.01819 -0.01842 0.05179 A6 A7 A8 A9 A10 1 -0.03636 0.05297 -0.04929 -0.00425 0.03452 A11 A12 A13 A14 A15 1 0.06015 -0.02156 0.09388 0.10196 -0.08166 A16 A17 A18 D1 D2 1 0.09771 0.10994 -0.09358 -0.18438 -0.16303 D3 D4 D5 D6 D7 1 0.00672 0.02806 -0.01317 -0.01708 0.00599 D8 D9 D10 D11 D12 1 0.00209 -0.03543 0.17218 -0.02619 0.18142 D13 D14 D15 D16 1 0.26243 -0.00636 -0.01868 -0.28747 RFO step: Lambda0=2.295478998D-07 Lambda=-4.33277789D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03175513 RMS(Int)= 0.00056334 Iteration 2 RMS(Cart)= 0.00074628 RMS(Int)= 0.00008367 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00008367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60974 -0.00060 0.00000 -0.00509 -0.00509 2.60465 R2 2.07999 -0.00023 0.00000 -0.00093 -0.00093 2.07906 R3 2.07623 -0.00009 0.00000 0.00032 0.00032 2.07655 R4 4.02189 0.00025 0.00000 0.02351 0.02351 4.04540 R5 4.51697 -0.00021 0.00000 0.02635 0.02635 4.54332 R6 2.08352 -0.00023 0.00000 -0.00075 -0.00075 2.08276 R7 2.63996 0.00000 0.00000 0.00200 0.00200 2.64196 R8 4.43488 0.00069 0.00000 0.05074 0.05074 4.48562 R9 2.61544 -0.00197 0.00000 -0.01365 -0.01365 2.60179 R10 2.08298 -0.00015 0.00000 0.00006 0.00006 2.08304 R11 2.07750 -0.00035 0.00000 0.00074 0.00074 2.07824 R12 2.08159 -0.00070 0.00000 0.00021 0.00021 2.08180 R13 3.96005 0.00175 0.00000 -0.00074 -0.00074 3.95931 R14 4.46155 0.00051 0.00000 0.00406 0.00406 4.46561 R15 4.42779 0.00118 0.00000 0.03636 0.03636 4.46415 R16 2.61419 0.00177 0.00000 -0.00393 -0.00393 2.61025 R17 2.07222 0.00164 0.00000 0.00427 0.00427 2.07649 R18 2.07890 0.00003 0.00000 -0.00122 -0.00122 2.07768 R19 2.08001 -0.00005 0.00000 -0.00078 -0.00078 2.07923 R20 2.07476 0.00107 0.00000 0.00219 0.00219 2.07696 A1 2.12301 -0.00082 0.00000 -0.00312 -0.00312 2.11989 A2 2.09801 -0.00004 0.00000 0.00066 0.00066 2.09866 A3 2.00159 0.00046 0.00000 0.00398 0.00398 2.00557 A4 2.08895 0.00014 0.00000 -0.00214 -0.00235 2.08659 A5 2.11762 -0.00095 0.00000 0.00192 0.00172 2.11933 A6 2.05857 0.00096 0.00000 0.00682 0.00662 2.06519 A7 2.11687 -0.00115 0.00000 0.00145 0.00120 2.11807 A8 2.06483 0.00050 0.00000 -0.00086 -0.00112 2.06371 A9 2.08172 0.00081 0.00000 0.00710 0.00686 2.08858 A10 2.09748 -0.00061 0.00000 -0.00262 -0.00272 2.09476 A11 2.11577 -0.00013 0.00000 -0.00112 -0.00121 2.11455 A12 2.00363 0.00027 0.00000 -0.00511 -0.00521 1.99841 A13 2.10658 -0.00159 0.00000 -0.01147 -0.01149 2.09509 A14 2.06996 0.00303 0.00000 0.01610 0.01608 2.08603 A15 2.02989 -0.00161 0.00000 0.00046 0.00044 2.03033 A16 2.07245 0.00192 0.00000 0.00676 0.00676 2.07921 A17 2.10103 -0.00085 0.00000 -0.00694 -0.00694 2.09409 A18 2.02899 -0.00153 0.00000 0.00044 0.00044 2.02943 D1 -2.76894 0.00161 0.00000 0.04970 0.04967 -2.71927 D2 0.57985 0.00062 0.00000 0.01155 0.01159 0.59145 D3 -0.01374 0.00050 0.00000 0.05524 0.05520 0.04146 D4 -2.94813 -0.00049 0.00000 0.01708 0.01712 -2.93101 D5 0.00787 0.00027 0.00000 0.01870 0.01879 0.02665 D6 2.93560 0.00123 0.00000 0.06066 0.06068 2.99628 D7 -2.93001 -0.00061 0.00000 -0.01780 -0.01781 -2.94782 D8 -0.00228 0.00035 0.00000 0.02417 0.02408 0.02180 D9 2.94690 0.00106 0.00000 0.00859 0.00863 2.95553 D10 -0.59772 -0.00023 0.00000 -0.01830 -0.01822 -0.61594 D11 0.02119 0.00013 0.00000 -0.03281 -0.03288 -0.01169 D12 2.75976 -0.00116 0.00000 -0.05970 -0.05973 2.70003 D13 2.73031 -0.00153 0.00000 0.04232 0.04233 2.77264 D14 0.02505 0.00005 0.00000 0.04149 0.04150 0.06655 D15 0.01459 -0.00072 0.00000 0.02864 0.02864 0.04323 D16 -2.69066 0.00086 0.00000 0.02781 0.02781 -2.66285 Item Value Threshold Converged? Maximum Force 0.003029 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.079338 0.001800 NO RMS Displacement 0.032055 0.001200 NO Predicted change in Energy=-2.219879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736509 -0.536364 0.099865 2 6 0 -1.013108 0.594991 0.410505 3 1 0 -1.347179 -1.543191 0.312338 4 1 0 -2.826501 -0.478871 -0.027071 5 1 0 -1.539482 1.550178 0.569525 6 6 0 0.382796 0.611433 0.334555 7 6 0 1.090600 -0.492966 -0.083680 8 1 0 0.900548 1.576726 0.457860 9 1 0 2.164732 -0.407229 -0.303593 10 1 0 0.755011 -1.512507 0.164381 11 6 0 -1.096303 -0.795254 -1.926423 12 6 0 0.279814 -0.704488 -2.004003 13 1 0 -1.585039 -1.779059 -1.952704 14 1 0 0.736790 0.243317 -2.325647 15 1 0 -1.713616 0.064058 -2.225286 16 1 0 0.882411 -1.611151 -2.155044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378322 0.000000 3 H 1.100192 2.166348 0.000000 4 H 1.098863 2.152451 1.853744 0.000000 5 H 2.147803 1.102151 3.109992 2.475759 0.000000 6 C 2.421564 1.398065 2.763279 3.408683 2.152116 7 C 2.833393 2.419392 2.683761 3.917535 3.393883 8 H 3.398144 2.151308 3.848030 4.283869 2.442728 9 H 3.924173 3.407792 3.742099 4.999400 4.279599 10 H 2.676694 2.761950 2.107614 3.732598 3.848230 11 C 2.140731 2.720466 2.373689 2.588671 3.453579 12 C 2.918919 3.031525 2.952282 3.688950 3.875100 13 H 2.404220 3.398231 2.289679 2.634346 4.177024 14 H 3.550805 3.266855 3.807034 4.301400 3.907853 15 H 2.401532 2.778488 3.026064 2.522981 3.170148 16 H 3.619188 3.878414 3.326209 4.423387 4.825229 6 7 8 9 10 6 C 0.000000 7 C 1.376810 0.000000 8 H 1.102299 2.147792 0.000000 9 H 2.149465 1.099760 2.472660 0.000000 10 H 2.163013 1.101643 3.106553 1.851473 0.000000 11 C 3.046066 2.875695 3.911331 3.663125 2.883275 12 C 2.685351 2.095175 3.413213 2.555910 2.362328 13 H 3.849464 3.508038 4.821852 4.319984 3.166849 14 H 2.708781 2.386150 3.090746 2.559479 3.046882 15 H 3.353706 3.572167 4.039962 4.353917 3.780236 16 H 3.374551 2.363097 4.121912 2.553752 2.325015 11 12 13 14 15 11 C 0.000000 12 C 1.381287 0.000000 13 H 1.098829 2.152907 0.000000 14 H 2.144350 1.100280 3.101609 0.000000 15 H 1.099459 2.147880 1.867595 2.459002 0.000000 16 H 2.152502 1.099078 2.481419 1.867983 3.090406 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 -0.519529 -1.391786 0.498528 2 6 0 -1.306400 -0.586495 -0.296528 3 1 0 -0.197271 -1.070690 1.500261 4 1 0 -0.488048 -2.476859 0.327868 5 1 0 -1.934210 -1.042359 -1.079330 6 6 0 -1.182350 0.805854 -0.272846 7 6 0 -0.247261 1.428388 0.523184 8 1 0 -1.734716 1.391619 -1.025731 9 1 0 -0.046415 2.502489 0.398929 10 1 0 0.015971 1.026061 1.514375 11 6 0 1.404751 -0.801515 -0.230482 12 6 0 1.493169 0.576271 -0.273408 13 1 0 1.882811 -1.358186 0.587444 14 1 0 1.334736 1.093561 -1.231493 15 1 0 1.218837 -1.361613 -1.158134 16 1 0 2.094024 1.111675 0.475117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762430 3.8791776 2.4613872 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 125.1662590496 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= 8.807925 Diff= 0.447D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.437156 Diff=-0.537D+01 RMSDP= 0.583D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.079328 Diff=-0.358D+00 RMSDP= 0.246D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.033727 Diff=-0.456D-01 RMSDP= 0.293D-03. It= 5 PL= 0.554D-03 DiagD=F ESCF= 3.045495 Diff= 0.118D-01 RMSDP= 0.177D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.045321 Diff=-0.174D-03 RMSDP= 0.219D-03. It= 7 PL= 0.682D-04 DiagD=F ESCF= 3.045137 Diff=-0.184D-03 RMSDP= 0.647D-04. It= 8 PL= 0.401D-04 DiagD=F ESCF= 3.045181 Diff= 0.441D-04 RMSDP= 0.489D-04. 3-point extrapolation. It= 9 PL= 0.252D-04 DiagD=F ESCF= 3.045169 Diff=-0.118D-04 RMSDP= 0.105D-03. It= 10 PL= 0.884D-04 DiagD=F ESCF= 3.045160 Diff=-0.833D-05 RMSDP= 0.594D-04. It= 11 PL= 0.299D-04 DiagD=F ESCF= 3.045176 Diff= 0.158D-04 RMSDP= 0.448D-04. It= 12 PL= 0.214D-04 DiagD=F ESCF= 3.045166 Diff=-0.992D-05 RMSDP= 0.106D-03. 3-point extrapolation. It= 13 PL= 0.328D-05 DiagD=F ESCF= 3.045132 Diff=-0.339D-04 RMSDP= 0.798D-05. It= 14 PL= 0.259D-05 DiagD=F ESCF= 3.045155 Diff= 0.229D-04 RMSDP= 0.592D-05. It= 15 PL= 0.181D-05 DiagD=F ESCF= 3.045153 Diff=-0.191D-05 RMSDP= 0.131D-04. It= 16 PL= 0.789D-06 DiagD=F ESCF= 3.045153 Diff=-0.532D-06 RMSDP= 0.127D-05. 4-point extrapolation. It= 17 PL= 0.489D-06 DiagD=F ESCF= 3.045153 Diff= 0.311D-06 RMSDP= 0.965D-06. It= 18 PL= 0.452D-06 DiagD=F ESCF= 3.045153 Diff= 0.158D-07 RMSDP= 0.640D-06. It= 19 PL= 0.214D-06 DiagD=F ESCF= 3.045153 Diff=-0.238D-07 RMSDP= 0.484D-06. It= 20 PL= 0.167D-06 DiagD=F ESCF= 3.045153 Diff=-0.115D-08 RMSDP= 0.366D-06. 3-point extrapolation. It= 21 PL= 0.116D-06 DiagD=F ESCF= 3.045153 Diff=-0.667D-09 RMSDP= 0.989D-06. It= 22 PL= 0.483D-06 DiagD=F ESCF= 3.045153 Diff=-0.262D-09 RMSDP= 0.419D-06. It= 23 PL= 0.136D-06 DiagD=F ESCF= 3.045153 Diff= 0.533D-09 RMSDP= 0.316D-06. It= 24 PL= 0.107D-06 DiagD=F ESCF= 3.045153 Diff=-0.492D-09 RMSDP= 0.688D-06. It= 25 PL= 0.549D-07 DiagD=F ESCF= 3.045153 Diff=-0.148D-08 RMSDP= 0.720D-07. Energy= 0.111909506689 NIter= 26. Dipole moment= 0.208832 -0.007931 0.052918 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000777784 -0.001228233 -0.001177686 2 6 -0.000493257 0.001299244 0.001568295 3 1 0.000081351 -0.000098133 0.000070811 4 1 0.000083749 -0.000086840 0.000680299 5 1 0.000182723 0.000151951 -0.000174302 6 6 -0.002088444 0.005409251 0.002673004 7 6 0.004041868 -0.004904019 0.001400983 8 1 -0.000162947 0.000126606 -0.000602318 9 1 -0.000111099 0.000042727 0.000054903 10 1 -0.000103662 -0.000053978 -0.000386655 11 6 0.000056276 0.000575921 -0.000029002 12 6 -0.000889203 0.000689323 -0.001198125 13 1 -0.000885237 0.000134140 -0.001025211 14 1 0.001203791 -0.001031628 -0.001575225 15 1 -0.001095059 -0.000856323 0.000279891 16 1 0.000956932 -0.000170009 -0.000559662 ------------------------------------------------------------------- Cartesian Forces: Max 0.005409251 RMS 0.001481349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006387616 RMS 0.001282921 Search for a saddle point. Step number 16 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 Eigenvalues --- -0.09542 0.00891 0.01231 0.01369 0.01773 Eigenvalues --- 0.02201 0.02780 0.03521 0.03834 0.04225 Eigenvalues --- 0.04305 0.05319 0.07880 0.08953 0.10210 Eigenvalues --- 0.11107 0.11278 0.12861 0.13568 0.15583 Eigenvalues --- 0.15785 0.16676 0.19025 0.25137 0.25840 Eigenvalues --- 0.28897 0.35097 0.35365 0.36962 0.38126 Eigenvalues --- 0.39028 0.39553 0.40286 0.41215 0.42745 Eigenvalues --- 0.44213 0.45725 0.47380 0.64400 0.90188 Eigenvalues --- 1.05030 1.740251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.07293 -0.00030 -0.00057 0.52665 0.10579 R6 R7 R8 R9 R10 1 0.00489 0.07999 0.06252 -0.07254 0.00555 R11 R12 R13 R14 R15 1 0.00084 -0.00011 0.55841 0.11021 0.07109 R16 R17 R18 R19 R20 1 -0.10019 -0.02131 -0.01204 -0.00957 -0.01880 A1 A2 A3 A4 A5 1 0.03983 0.04116 -0.01677 -0.01783 0.05171 A6 A7 A8 A9 A10 1 -0.03361 0.05192 -0.04813 -0.00115 0.03319 A11 A12 A13 A14 A15 1 0.06065 -0.02078 0.09181 0.11199 -0.08803 A16 A17 A18 D1 D2 1 0.10493 0.10822 -0.09558 -0.16147 -0.15993 D3 D4 D5 D6 D7 1 0.03404 0.03558 -0.00019 0.01693 -0.00002 D8 D9 D10 D11 D12 1 0.01710 -0.03330 0.15952 -0.04623 0.14659 D13 D14 D15 D16 1 0.30963 0.03181 0.01320 -0.26462 RFO step: Lambda0=2.819216513D-05 Lambda=-2.83102470D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01623364 RMS(Int)= 0.00013510 Iteration 2 RMS(Cart)= 0.00016348 RMS(Int)= 0.00000857 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60465 0.00153 0.00000 0.00598 0.00598 2.61064 R2 2.07906 0.00041 0.00000 0.00107 0.00107 2.08014 R3 2.07655 -0.00017 0.00000 -0.00022 -0.00022 2.07633 R4 4.04540 0.00237 0.00000 -0.02107 -0.02107 4.02433 R5 4.54332 -0.00082 0.00000 -0.01597 -0.01597 4.52734 R6 2.08276 0.00002 0.00000 -0.00009 -0.00009 2.08268 R7 2.64196 0.00033 0.00000 -0.00163 -0.00163 2.64033 R8 4.48562 -0.00063 0.00000 -0.01221 -0.01221 4.47342 R9 2.60179 0.00639 0.00000 0.01753 0.01753 2.61933 R10 2.08304 -0.00003 0.00000 -0.00090 -0.00090 2.08214 R11 2.07824 -0.00012 0.00000 -0.00098 -0.00098 2.07727 R12 2.08180 0.00008 0.00000 -0.00137 -0.00137 2.08043 R13 3.95931 0.00320 0.00000 0.00762 0.00762 3.96692 R14 4.46561 0.00045 0.00000 0.00842 0.00842 4.47403 R15 4.46415 -0.00018 0.00000 0.00020 0.00020 4.46435 R16 2.61025 0.00252 0.00000 0.00218 0.00218 2.61243 R17 2.07649 0.00067 0.00000 -0.00016 -0.00016 2.07633 R18 2.07768 -0.00013 0.00000 0.00042 0.00042 2.07809 R19 2.07923 0.00007 0.00000 0.00061 0.00061 2.07984 R20 2.07696 0.00053 0.00000 -0.00028 -0.00028 2.07668 A1 2.11989 -0.00029 0.00000 -0.00280 -0.00282 2.11707 A2 2.09866 -0.00009 0.00000 -0.00132 -0.00134 2.09732 A3 2.00557 0.00002 0.00000 0.00041 0.00039 2.00596 A4 2.08659 0.00084 0.00000 0.00094 0.00093 2.08752 A5 2.11933 -0.00133 0.00000 -0.00225 -0.00225 2.11708 A6 2.06519 0.00043 0.00000 0.00033 0.00032 2.06551 A7 2.11807 -0.00125 0.00000 -0.00359 -0.00361 2.11447 A8 2.06371 0.00051 0.00000 0.00325 0.00323 2.06694 A9 2.08858 0.00067 0.00000 -0.00118 -0.00120 2.08738 A10 2.09476 -0.00013 0.00000 -0.00396 -0.00396 2.09080 A11 2.11455 0.00020 0.00000 0.00035 0.00034 2.11490 A12 1.99841 -0.00001 0.00000 0.00557 0.00557 2.00398 A13 2.09509 -0.00037 0.00000 0.00092 0.00090 2.09599 A14 2.08603 0.00156 0.00000 -0.00287 -0.00289 2.08314 A15 2.03033 -0.00148 0.00000 -0.00214 -0.00216 2.02817 A16 2.07921 0.00125 0.00000 -0.00256 -0.00256 2.07665 A17 2.09409 0.00020 0.00000 0.00431 0.00431 2.09839 A18 2.02943 -0.00172 0.00000 -0.00501 -0.00502 2.02441 D1 -2.71927 0.00035 0.00000 -0.00886 -0.00886 -2.72813 D2 0.59145 0.00069 0.00000 -0.00208 -0.00209 0.58936 D3 0.04146 -0.00077 0.00000 -0.02025 -0.02025 0.02121 D4 -2.93101 -0.00043 0.00000 -0.01348 -0.01347 -2.94448 D5 0.02665 -0.00009 0.00000 -0.00377 -0.00376 0.02290 D6 2.99628 -0.00046 0.00000 -0.01405 -0.01405 2.98222 D7 -2.94782 0.00020 0.00000 0.00287 0.00287 -2.94495 D8 0.02180 -0.00017 0.00000 -0.00742 -0.00742 0.01438 D9 2.95553 -0.00018 0.00000 -0.00828 -0.00828 2.94725 D10 -0.61594 0.00000 0.00000 -0.00166 -0.00165 -0.61759 D11 -0.01169 0.00021 0.00000 0.00172 0.00171 -0.00997 D12 2.70003 0.00040 0.00000 0.00834 0.00834 2.70837 D13 2.77264 -0.00188 0.00000 -0.03027 -0.03027 2.74237 D14 0.06655 -0.00078 0.00000 -0.02069 -0.02069 0.04586 D15 0.04323 -0.00074 0.00000 -0.01858 -0.01858 0.02465 D16 -2.66285 0.00036 0.00000 -0.00900 -0.00900 -2.67185 Item Value Threshold Converged? Maximum Force 0.006388 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.040733 0.001800 NO RMS Displacement 0.016196 0.001200 NO Predicted change in Energy=-1.280415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731599 -0.543613 0.095326 2 6 0 -1.015756 0.594491 0.412814 3 1 0 -1.331935 -1.547606 0.304941 4 1 0 -2.822981 -0.494700 -0.021874 5 1 0 -1.548041 1.547057 0.567498 6 6 0 0.379352 0.618366 0.340154 7 6 0 1.094577 -0.492318 -0.079460 8 1 0 0.894022 1.585922 0.453995 9 1 0 2.166445 -0.398681 -0.304550 10 1 0 0.762036 -1.511800 0.169728 11 6 0 -1.100313 -0.785164 -1.924141 12 6 0 0.278174 -0.714045 -2.000654 13 1 0 -1.604709 -1.760458 -1.964502 14 1 0 0.745968 0.223819 -2.336677 15 1 0 -1.702390 0.085613 -2.221713 16 1 0 0.872114 -1.627261 -2.145308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381489 0.000000 3 H 1.100760 2.167992 0.000000 4 H 1.098746 2.154380 1.854357 0.000000 5 H 2.151172 1.102106 3.113291 2.478226 0.000000 6 C 2.422035 1.397203 2.760648 3.409534 2.151511 7 C 2.832040 2.424251 2.673828 3.917982 3.400152 8 H 3.399625 2.152181 3.846570 4.286205 2.445008 9 H 3.921180 3.409898 3.732315 4.998350 4.282964 10 H 2.676030 2.766965 2.098637 3.731428 3.853736 11 C 2.129581 2.715135 2.367230 2.582746 3.442090 12 C 2.908843 3.035020 2.933095 3.685220 3.878537 13 H 2.395767 3.397688 2.295666 2.619185 4.165800 14 H 3.555549 3.286453 3.799181 4.314160 3.930353 15 H 2.401134 2.769685 3.031274 2.536095 3.152672 16 H 3.601952 3.878689 3.296650 4.409693 4.826258 6 7 8 9 10 6 C 0.000000 7 C 1.386088 0.000000 8 H 1.101821 2.154967 0.000000 9 H 2.154931 1.099243 2.476511 0.000000 10 H 2.170967 1.100918 3.113537 1.853736 0.000000 11 C 3.047349 2.882039 3.905759 3.666627 2.894933 12 C 2.695355 2.099205 3.419710 2.557692 2.362434 13 H 3.860925 3.528131 4.826080 4.339525 3.196600 14 H 2.730476 2.393619 3.108874 2.556325 3.048720 15 H 3.343746 3.570192 4.018917 4.344875 3.787362 16 H 3.385731 2.367554 4.132966 2.563804 2.320526 11 12 13 14 15 11 C 0.000000 12 C 1.382440 0.000000 13 H 1.098746 2.154423 0.000000 14 H 2.144058 1.100605 3.098637 0.000000 15 H 1.099680 2.147313 1.866461 2.454949 0.000000 16 H 2.156041 1.098933 2.486984 1.865216 3.093193 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 -0.472711 -1.399252 0.505750 2 6 0 -1.291064 -0.624272 -0.293135 3 1 0 -0.156863 -1.056970 1.503125 4 1 0 -0.416686 -2.485394 0.349550 5 1 0 -1.902270 -1.104497 -1.074447 6 6 0 -1.210830 0.770537 -0.277479 7 6 0 -0.287539 1.426685 0.521423 8 1 0 -1.772332 1.336781 -1.037803 9 1 0 -0.115034 2.503718 0.385125 10 1 0 -0.013609 1.036745 1.513859 11 6 0 1.419757 -0.767269 -0.238747 12 6 0 1.479929 0.613572 -0.266972 13 1 0 1.921153 -1.324225 0.564773 14 1 0 1.324386 1.134712 -1.223816 15 1 0 1.241580 -1.318326 -1.173566 16 1 0 2.064422 1.157446 0.488160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3728784 3.8742488 2.4608852 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 125.0910338734 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= 8.823815 Diff= 0.449D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.435413 Diff=-0.539D+01 RMSDP= 0.586D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.075144 Diff=-0.360D+00 RMSDP= 0.245D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.029369 Diff=-0.458D-01 RMSDP= 0.230D-03. It= 5 PL= 0.577D-03 DiagD=F ESCF= 3.041369 Diff= 0.120D-01 RMSDP= 0.102D-03. It= 6 PL= 0.258D-03 DiagD=F ESCF= 3.041296 Diff=-0.735D-04 RMSDP= 0.879D-04. It= 7 PL= 0.524D-04 DiagD=F ESCF= 3.041259 Diff=-0.371D-04 RMSDP= 0.104D-04. It= 8 PL= 0.278D-04 DiagD=F ESCF= 3.041274 Diff= 0.151D-04 RMSDP= 0.722D-05. It= 9 PL= 0.152D-04 DiagD=F ESCF= 3.041274 Diff=-0.270D-06 RMSDP= 0.114D-04. It= 10 PL= 0.198D-05 DiagD=F ESCF= 3.041273 Diff=-0.450D-06 RMSDP= 0.233D-05. It= 11 PL= 0.129D-05 DiagD=F ESCF= 3.041273 Diff= 0.178D-06 RMSDP= 0.177D-05. 3-point extrapolation. It= 12 PL= 0.843D-06 DiagD=F ESCF= 3.041273 Diff=-0.156D-07 RMSDP= 0.429D-05. It= 13 PL= 0.311D-05 DiagD=F ESCF= 3.041273 Diff=-0.804D-08 RMSDP= 0.208D-05. It= 14 PL= 0.955D-06 DiagD=F ESCF= 3.041273 Diff= 0.158D-07 RMSDP= 0.157D-05. It= 15 PL= 0.665D-06 DiagD=F ESCF= 3.041273 Diff=-0.122D-07 RMSDP= 0.424D-05. It= 16 PL= 0.158D-06 DiagD=F ESCF= 3.041273 Diff=-0.526D-07 RMSDP= 0.164D-06. 4-point extrapolation. It= 17 PL= 0.996D-07 DiagD=F ESCF= 3.041273 Diff= 0.362D-07 RMSDP= 0.127D-06. It= 18 PL= 0.645D-07 DiagD=F ESCF= 3.041273 Diff= 0.110D-08 RMSDP= 0.234D-06. It= 19 PL= 0.483D-07 DiagD=F ESCF= 3.041273 Diff=-0.135D-08 RMSDP= 0.423D-07. Energy= 0.111766922900 NIter= 20. Dipole moment= 0.215976 -0.005605 0.048712 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000687967 -0.000543118 -0.002142583 2 6 0.000908452 0.000237960 0.000782480 3 1 -0.000290930 0.000165447 0.000609796 4 1 0.000117719 -0.000026200 0.000391897 5 1 0.000056918 -0.000129322 0.000228729 6 6 0.000664710 -0.002075266 -0.000888998 7 6 -0.001926733 0.002631613 0.000974437 8 1 0.000000989 -0.000195110 -0.000127790 9 1 -0.000096529 -0.000066296 0.000316832 10 1 0.000070952 0.000125180 0.000287177 11 6 -0.001307365 0.000762840 0.001710229 12 6 0.001335823 0.001539068 0.000674794 13 1 -0.000767083 -0.000105699 -0.001019640 14 1 0.001136580 -0.001000824 -0.001008336 15 1 -0.001087504 -0.000867050 -0.000071446 16 1 0.000496035 -0.000453222 -0.000717576 ------------------------------------------------------------------- Cartesian Forces: Max 0.002631613 RMS 0.000942681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003293818 RMS 0.000871177 Search for a saddle point. Step number 17 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 Eigenvalues --- -0.10280 -0.00299 0.01113 0.01326 0.01758 Eigenvalues --- 0.02220 0.03094 0.03534 0.03776 0.04197 Eigenvalues --- 0.04282 0.05305 0.07471 0.09164 0.10360 Eigenvalues --- 0.11100 0.11198 0.12949 0.13688 0.15613 Eigenvalues --- 0.16098 0.16706 0.19062 0.23909 0.25839 Eigenvalues --- 0.28674 0.35222 0.36864 0.37718 0.38229 Eigenvalues --- 0.39192 0.39542 0.40270 0.41218 0.42986 Eigenvalues --- 0.45219 0.45709 0.47381 0.64660 0.89995 Eigenvalues --- 1.04182 1.740671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.07875 -0.00055 0.00014 0.54815 0.17594 R6 R7 R8 R9 R10 1 0.00583 0.08369 0.08522 -0.03547 0.00639 R11 R12 R13 R14 R15 1 0.00075 0.00025 0.52193 0.12213 0.05879 R16 R17 R18 R19 R20 1 -0.10612 -0.02320 -0.01067 -0.00871 -0.02049 A1 A2 A3 A4 A5 1 0.04109 0.04417 -0.00979 -0.02295 0.05762 A6 A7 A8 A9 A10 1 -0.03265 0.05318 -0.05166 0.00442 0.03428 A11 A12 A13 A14 A15 1 0.05478 -0.02191 0.07856 0.08971 -0.05004 A16 A17 A18 D1 D2 1 0.07863 0.09356 -0.05522 -0.14713 -0.15716 D3 D4 D5 D6 D7 1 0.07663 0.06660 0.00120 0.03860 -0.00951 D8 D9 D10 D11 D12 1 0.02790 -0.00482 0.17396 -0.03699 0.14179 D13 D14 D15 D16 1 0.34052 0.06067 0.03873 -0.24112 RFO step: Lambda0=1.012122840D-05 Lambda=-3.55114025D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.121 Iteration 1 RMS(Cart)= 0.07182716 RMS(Int)= 0.00271455 Iteration 2 RMS(Cart)= 0.00280222 RMS(Int)= 0.00016364 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00016363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61064 0.00012 0.00000 -0.00097 -0.00097 2.60966 R2 2.08014 -0.00009 0.00000 0.00324 0.00324 2.08338 R3 2.07633 -0.00016 0.00000 0.00078 0.00078 2.07711 R4 4.02433 0.00015 0.00000 -0.06325 -0.06325 3.96107 R5 4.52734 -0.00042 0.00000 -0.07712 -0.07712 4.45022 R6 2.08268 -0.00011 0.00000 -0.00006 -0.00006 2.08262 R7 2.64033 -0.00148 0.00000 0.00120 0.00120 2.64153 R8 4.47342 -0.00011 0.00000 -0.05732 -0.05732 4.41610 R9 2.61933 -0.00329 0.00000 -0.05032 -0.05032 2.56901 R10 2.08214 -0.00018 0.00000 0.00234 0.00234 2.08448 R11 2.07727 -0.00016 0.00000 0.00112 0.00112 2.07839 R12 2.08043 -0.00004 0.00000 -0.00092 -0.00092 2.07952 R13 3.96692 0.00046 0.00000 0.09816 0.09816 4.06508 R14 4.47403 0.00045 0.00000 0.05993 0.05993 4.53396 R15 4.46435 -0.00007 0.00000 0.02385 0.02385 4.48820 R16 2.61243 0.00320 0.00000 -0.00044 -0.00044 2.61199 R17 2.07633 0.00067 0.00000 -0.00253 -0.00253 2.07380 R18 2.07809 -0.00007 0.00000 0.00238 0.00238 2.08048 R19 2.07984 -0.00006 0.00000 -0.00328 -0.00328 2.07656 R20 2.07668 0.00053 0.00000 -0.00225 -0.00225 2.07443 A1 2.11707 -0.00018 0.00000 -0.00380 -0.00395 2.11312 A2 2.09732 -0.00014 0.00000 0.00269 0.00254 2.09987 A3 2.00596 -0.00002 0.00000 -0.00984 -0.01000 1.99597 A4 2.08752 0.00047 0.00000 0.00045 0.00020 2.08773 A5 2.11708 -0.00095 0.00000 -0.00256 -0.00279 2.11429 A6 2.06551 0.00045 0.00000 -0.00398 -0.00421 2.06129 A7 2.11447 -0.00097 0.00000 0.01046 0.01028 2.12474 A8 2.06694 0.00058 0.00000 -0.01071 -0.01090 2.05605 A9 2.08738 0.00038 0.00000 -0.00554 -0.00573 2.08165 A10 2.09080 0.00001 0.00000 0.00614 0.00561 2.09641 A11 2.11490 -0.00026 0.00000 0.01982 0.01930 2.13420 A12 2.00398 0.00004 0.00000 -0.00520 -0.00576 1.99822 A13 2.09599 -0.00043 0.00000 0.02478 0.02475 2.12075 A14 2.08314 0.00150 0.00000 -0.00531 -0.00534 2.07781 A15 2.02817 -0.00138 0.00000 -0.02795 -0.02798 2.00019 A16 2.07665 0.00159 0.00000 0.01310 0.01286 2.08950 A17 2.09839 -0.00052 0.00000 0.00761 0.00736 2.10576 A18 2.02441 -0.00130 0.00000 -0.00574 -0.00601 2.01841 D1 -2.72813 0.00061 0.00000 -0.05410 -0.05414 -2.78228 D2 0.58936 0.00076 0.00000 -0.01312 -0.01313 0.57623 D3 0.02121 -0.00041 0.00000 -0.08902 -0.08901 -0.06780 D4 -2.94448 -0.00026 0.00000 -0.04803 -0.04800 -2.99248 D5 0.02290 -0.00023 0.00000 -0.01715 -0.01715 0.00575 D6 2.98222 -0.00022 0.00000 -0.05410 -0.05404 2.92819 D7 -2.94495 -0.00009 0.00000 0.02290 0.02283 -2.92212 D8 0.01438 -0.00008 0.00000 -0.01405 -0.01406 0.00032 D9 2.94725 0.00029 0.00000 -0.06324 -0.06333 2.88392 D10 -0.61759 -0.00029 0.00000 -0.00762 -0.00756 -0.62515 D11 -0.00997 0.00026 0.00000 -0.02535 -0.02542 -0.03539 D12 2.70837 -0.00032 0.00000 0.03026 0.03035 2.73872 D13 2.74237 -0.00146 0.00000 -0.08708 -0.08703 2.65534 D14 0.04586 -0.00057 0.00000 -0.12324 -0.12328 -0.07742 D15 0.02465 -0.00032 0.00000 -0.05786 -0.05782 -0.03317 D16 -2.67185 0.00057 0.00000 -0.09403 -0.09408 -2.76593 Item Value Threshold Converged? Maximum Force 0.003294 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.177166 0.001800 NO RMS Displacement 0.072267 0.001200 NO Predicted change in Energy=-5.596713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714597 -0.567557 0.075171 2 6 0 -1.019454 0.573423 0.424498 3 1 0 -1.291335 -1.569410 0.255711 4 1 0 -2.810518 -0.546355 -0.006439 5 1 0 -1.562988 1.522690 0.558766 6 6 0 0.376329 0.616925 0.362516 7 6 0 1.107630 -0.452980 -0.048139 8 1 0 0.864845 1.601882 0.451670 9 1 0 2.165893 -0.326591 -0.319701 10 1 0 0.817400 -1.488185 0.186528 11 6 0 -1.114597 -0.748406 -1.925071 12 6 0 0.265322 -0.755650 -2.004243 13 1 0 -1.698462 -1.674289 -2.003460 14 1 0 0.794263 0.132402 -2.377202 15 1 0 -1.661574 0.163827 -2.209180 16 1 0 0.816808 -1.702102 -2.075847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380974 0.000000 3 H 1.102477 2.166597 0.000000 4 H 1.099160 2.155811 1.850211 0.000000 5 H 2.150810 1.102073 3.118769 2.481277 0.000000 6 C 2.420234 1.397836 2.751831 3.412527 2.149389 7 C 2.827242 2.408605 2.663414 3.919483 3.376952 8 H 3.391421 2.146870 3.839871 4.281715 2.431484 9 H 3.907965 3.392682 3.718618 4.991102 4.253950 10 H 2.696473 2.771442 2.111433 3.753142 3.856187 11 C 2.096110 2.697547 2.336899 2.568682 3.395347 12 C 2.877399 3.052191 2.862303 3.673666 3.886202 13 H 2.354956 3.377608 2.297956 2.548921 4.099271 14 H 3.577493 3.366541 3.765384 4.367572 4.013657 15 H 2.399165 2.741595 3.035931 2.583893 3.085085 16 H 3.510283 3.847285 3.146115 4.333094 4.796238 6 7 8 9 10 6 C 0.000000 7 C 1.359462 0.000000 8 H 1.103058 2.128664 0.000000 9 H 2.134990 1.099836 2.450866 0.000000 10 H 2.158010 1.100433 3.101784 1.850406 0.000000 11 C 3.052875 2.923773 3.884706 3.676514 2.956136 12 C 2.738217 2.151147 3.456717 2.575644 2.375053 13 H 3.892590 3.631670 4.830269 4.425445 3.340695 14 H 2.813448 2.421860 3.188553 2.515026 3.033077 15 H 3.312395 3.566376 3.940928 4.296526 3.822810 16 H 3.393748 2.399268 4.160163 2.606935 2.272467 11 12 13 14 15 11 C 0.000000 12 C 1.382208 0.000000 13 H 1.097406 2.168028 0.000000 14 H 2.150347 1.098869 3.101208 0.000000 15 H 1.100941 2.144846 1.849959 2.461778 0.000000 16 H 2.159304 1.097741 2.516465 1.859228 3.105132 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 0.173981 1.439651 0.517345 2 6 0 1.143901 0.861582 -0.277752 3 1 0 -0.084702 1.012852 1.500392 4 1 0 -0.071012 2.505480 0.407160 5 1 0 1.627032 1.458391 -1.068302 6 6 0 1.347643 -0.521325 -0.279289 7 6 0 0.600562 -1.355109 0.491951 8 1 0 1.983743 -0.946779 -1.073708 9 1 0 0.607497 -2.438137 0.300534 10 1 0 0.251614 -1.071621 1.496352 11 6 0 -1.529269 0.500033 -0.263507 12 6 0 -1.367540 -0.872266 -0.229764 13 1 0 -2.143631 1.023606 0.479952 14 1 0 -1.168231 -1.420384 -1.161083 15 1 0 -1.423802 1.027278 -1.224214 16 1 0 -1.794171 -1.466088 0.589013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3962419 3.8564589 2.4514278 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 125.1679048564 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= 101.283413 Diff= 0.969D+02 RMSDP= 0.243D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= 19.887470 Diff=-0.814D+02 RMSDP= 0.454D-01. It= 3 PL= 0.245D-01 DiagD=F ESCF= 6.052572 Diff=-0.138D+02 RMSDP= 0.364D-01. It= 4 PL= 0.834D-02 DiagD=F ESCF= 0.505812 Diff=-0.555D+01 RMSDP= 0.537D-02. It= 5 PL= 0.411D-02 DiagD=F ESCF= 3.108562 Diff= 0.260D+01 RMSDP= 0.243D-02. It= 6 PL= 0.133D-02 DiagD=F ESCF= 3.076453 Diff=-0.321D-01 RMSDP= 0.170D-02. It= 7 PL= 0.854D-03 DiagD=F ESCF= 3.064447 Diff=-0.120D-01 RMSDP= 0.675D-03. It= 8 PL= 0.525D-03 DiagD=F ESCF= 3.065239 Diff= 0.792D-03 RMSDP= 0.475D-03. 3-point extrapolation. It= 9 PL= 0.335D-03 DiagD=F ESCF= 3.064174 Diff=-0.107D-02 RMSDP= 0.990D-03. It= 10 PL= 0.119D-02 DiagD=F ESCF= 3.063230 Diff=-0.944D-03 RMSDP= 0.523D-03. It= 11 PL= 0.381D-03 DiagD=F ESCF= 3.065014 Diff= 0.178D-02 RMSDP= 0.456D-03. It= 12 PL= 0.280D-03 DiagD=F ESCF= 3.064057 Diff=-0.957D-03 RMSDP= 0.846D-03. It= 13 PL= 0.788D-04 DiagD=F ESCF= 3.061831 Diff=-0.223D-02 RMSDP= 0.147D-03. It= 14 PL= 0.962D-04 DiagD=F ESCF= 3.062987 Diff= 0.116D-02 RMSDP= 0.740D-04. It= 15 PL= 0.376D-04 DiagD=F ESCF= 3.062961 Diff=-0.266D-04 RMSDP= 0.943D-04. It= 16 PL= 0.165D-04 DiagD=F ESCF= 3.062928 Diff=-0.321D-04 RMSDP= 0.312D-04. 4-point extrapolation. It= 17 PL= 0.142D-04 DiagD=F ESCF= 3.062935 Diff= 0.688D-05 RMSDP= 0.206D-04. It= 18 PL= 0.175D-04 DiagD=F ESCF= 3.062931 Diff=-0.414D-05 RMSDP= 0.848D-04. It= 19 PL= 0.719D-05 DiagD=F ESCF= 3.062911 Diff=-0.204D-04 RMSDP= 0.816D-05. It= 20 PL= 0.136D-04 DiagD=F ESCF= 3.062932 Diff= 0.214D-04 RMSDP= 0.111D-04. It= 21 PL= 0.337D-05 DiagD=F ESCF= 3.062932 Diff=-0.548D-06 RMSDP= 0.128D-04. 3-point extrapolation. It= 22 PL= 0.219D-05 DiagD=F ESCF= 3.062931 Diff=-0.589D-06 RMSDP= 0.475D-05. It= 23 PL= 0.284D-05 DiagD=F ESCF= 3.062931 Diff= 0.944D-07 RMSDP= 0.254D-05. It= 24 PL= 0.111D-05 DiagD=F ESCF= 3.062931 Diff=-0.746D-07 RMSDP= 0.271D-05. It= 25 PL= 0.520D-06 DiagD=F ESCF= 3.062931 Diff=-0.276D-07 RMSDP= 0.102D-05. 4-point extrapolation. It= 26 PL= 0.456D-06 DiagD=F ESCF= 3.062931 Diff= 0.350D-08 RMSDP= 0.693D-06. It= 27 PL= 0.632D-06 DiagD=F ESCF= 3.062931 Diff=-0.668D-08 RMSDP= 0.293D-05. It= 28 PL= 0.263D-06 DiagD=F ESCF= 3.062931 Diff=-0.232D-07 RMSDP= 0.324D-06. It= 29 PL= 0.496D-06 DiagD=F ESCF= 3.062931 Diff= 0.266D-07 RMSDP= 0.420D-06. It= 30 PL= 0.131D-06 DiagD=F ESCF= 3.062931 Diff=-0.784D-09 RMSDP= 0.499D-06. 3-point extrapolation. It= 31 PL= 0.861D-07 DiagD=F ESCF= 3.062931 Diff=-0.873D-09 RMSDP= 0.177D-06. It= 32 PL= 0.997D-07 DiagD=F ESCF= 3.062931 Diff= 0.186D-09 RMSDP= 0.951D-07. It= 33 PL= 0.335D-07 DiagD=F ESCF= 3.062931 Diff=-0.119D-09 RMSDP= 0.941D-07. Energy= 0.112562844749 NIter= 34. Dipole moment= -0.229336 -0.016533 0.037300 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006515 0.000375304 0.007100082 2 6 -0.006869456 -0.001101281 -0.001091182 3 1 -0.000349768 0.000451346 0.001126954 4 1 0.000298861 0.000714421 -0.001102343 5 1 -0.000234962 -0.000417065 0.001674763 6 6 -0.007303110 0.018042891 0.002068569 7 6 0.015128523 -0.017294153 -0.004248645 8 1 -0.000156834 0.000914694 0.001127707 9 1 0.000876455 -0.000651987 0.001460610 10 1 -0.000714666 -0.000277741 -0.000242542 11 6 0.004561553 0.003237313 -0.006037063 12 6 -0.006453121 -0.000718051 -0.002136053 13 1 0.000792706 -0.002538186 0.000082681 14 1 0.000774564 0.000176984 0.001195024 15 1 -0.000476382 0.000009237 -0.000153773 16 1 0.000119123 -0.000923726 -0.000824788 ------------------------------------------------------------------- Cartesian Forces: Max 0.018042891 RMS 0.004931316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024125331 RMS 0.003680592 Search for a saddle point. Step number 18 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 Eigenvalues --- -0.10960 -0.00884 0.01247 0.01315 0.01831 Eigenvalues --- 0.02280 0.02479 0.03492 0.03824 0.04235 Eigenvalues --- 0.04678 0.05297 0.07451 0.09242 0.10472 Eigenvalues --- 0.11068 0.11396 0.13144 0.13703 0.15612 Eigenvalues --- 0.16159 0.16680 0.19093 0.23484 0.25682 Eigenvalues --- 0.28598 0.35342 0.36895 0.38050 0.38732 Eigenvalues --- 0.39446 0.39872 0.40399 0.41230 0.43381 Eigenvalues --- 0.45685 0.46962 0.47533 0.64891 0.89914 Eigenvalues --- 1.04778 1.739461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08915 0.00036 0.00033 0.49135 0.04926 R6 R7 R8 R9 R10 1 0.00518 0.09003 0.04215 -0.01074 0.00767 R11 R12 R13 R14 R15 1 0.00138 -0.00282 0.56489 0.08969 0.10019 R16 R17 R18 R19 R20 1 -0.11392 -0.02051 -0.00963 -0.01081 -0.01879 A1 A2 A3 A4 A5 1 0.03413 0.05048 -0.01214 -0.02172 0.05440 A6 A7 A8 A9 A10 1 -0.03209 0.05809 -0.05647 0.00635 0.03224 A11 A12 A13 A14 A15 1 0.05614 -0.02714 0.08426 0.11696 -0.07026 A16 A17 A18 D1 D2 1 0.10761 0.09205 -0.07579 -0.17586 -0.17495 D3 D4 D5 D6 D7 1 0.01967 0.02059 -0.00581 0.03589 -0.00595 D8 D9 D10 D11 D12 1 0.03575 -0.04881 0.14523 -0.08360 0.11044 D13 D14 D15 D16 1 0.32166 -0.00861 0.00723 -0.32304 RFO step: Lambda0=2.158316408D-04 Lambda=-9.10271229D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.057 Iteration 1 RMS(Cart)= 0.05546745 RMS(Int)= 0.00158306 Iteration 2 RMS(Cart)= 0.00166564 RMS(Int)= 0.00015021 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00015021 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60966 -0.00194 0.00000 -0.00372 -0.00372 2.60595 R2 2.08338 -0.00158 0.00000 0.00186 0.00186 2.08524 R3 2.07711 -0.00020 0.00000 0.00016 0.00016 2.07727 R4 3.96107 0.00121 0.00000 -0.08590 -0.08590 3.87518 R5 4.45022 0.00191 0.00000 -0.13909 -0.13909 4.31114 R6 2.08262 -0.00004 0.00000 -0.00093 -0.00093 2.08168 R7 2.64153 0.00667 0.00000 0.00094 0.00094 2.64246 R8 4.41610 0.00276 0.00000 -0.03976 -0.03976 4.37634 R9 2.56901 0.02413 0.00000 0.04390 0.04390 2.61291 R10 2.08448 0.00084 0.00000 -0.00061 -0.00061 2.08387 R11 2.07839 0.00041 0.00000 -0.00052 -0.00052 2.07787 R12 2.07952 0.00078 0.00000 -0.00442 -0.00442 2.07510 R13 4.06508 0.00377 0.00000 0.03655 0.03655 4.10163 R14 4.53396 -0.00016 0.00000 -0.03232 -0.03232 4.50164 R15 4.48820 -0.00090 0.00000 0.09115 0.09115 4.57935 R16 2.61199 -0.00434 0.00000 -0.00298 -0.00298 2.60901 R17 2.07380 0.00084 0.00000 0.00395 0.00395 2.07775 R18 2.08048 0.00028 0.00000 0.00007 0.00007 2.08055 R19 2.07656 0.00011 0.00000 -0.00282 -0.00282 2.07375 R20 2.07443 0.00098 0.00000 0.00109 0.00109 2.07552 A1 2.11312 0.00065 0.00000 -0.01460 -0.01482 2.09830 A2 2.09987 -0.00041 0.00000 0.00240 0.00218 2.10205 A3 1.99597 0.00049 0.00000 -0.00176 -0.00200 1.99396 A4 2.08773 -0.00065 0.00000 0.00284 0.00283 2.09056 A5 2.11429 0.00089 0.00000 -0.00486 -0.00486 2.10942 A6 2.06129 -0.00006 0.00000 0.00348 0.00347 2.06476 A7 2.12474 0.00188 0.00000 -0.00023 -0.00055 2.12419 A8 2.05605 -0.00149 0.00000 0.00410 0.00377 2.05982 A9 2.08165 0.00007 0.00000 0.00515 0.00482 2.08647 A10 2.09641 0.00072 0.00000 -0.00632 -0.00634 2.09007 A11 2.13420 -0.00115 0.00000 -0.00277 -0.00279 2.13141 A12 1.99822 -0.00010 0.00000 0.00582 0.00580 2.00402 A13 2.12075 -0.00198 0.00000 -0.00934 -0.00939 2.11136 A14 2.07781 0.00155 0.00000 0.02452 0.02447 2.10228 A15 2.00019 0.00084 0.00000 -0.00836 -0.00842 1.99177 A16 2.08950 0.00136 0.00000 0.02589 0.02542 2.11492 A17 2.10576 -0.00101 0.00000 -0.00505 -0.00553 2.10023 A18 2.01841 -0.00021 0.00000 -0.00129 -0.00179 2.01661 D1 -2.78228 -0.00057 0.00000 -0.00529 -0.00534 -2.78762 D2 0.57623 -0.00153 0.00000 -0.01362 -0.01366 0.56257 D3 -0.06780 0.00153 0.00000 -0.04389 -0.04385 -0.11165 D4 -2.99248 0.00057 0.00000 -0.05221 -0.05217 -3.04465 D5 0.00575 -0.00147 0.00000 0.00453 0.00453 0.01027 D6 2.92819 0.00093 0.00000 0.05217 0.05218 2.98036 D7 -2.92212 -0.00234 0.00000 -0.00361 -0.00361 -2.92573 D8 0.00032 0.00006 0.00000 0.04403 0.04403 0.04435 D9 2.88392 0.00267 0.00000 -0.05313 -0.05312 2.83081 D10 -0.62515 0.00096 0.00000 -0.06263 -0.06260 -0.68775 D11 -0.03539 0.00042 0.00000 -0.10131 -0.10133 -0.13672 D12 2.73872 -0.00129 0.00000 -0.11080 -0.11082 2.62790 D13 2.65534 0.00179 0.00000 -0.00068 -0.00060 2.65474 D14 -0.07742 0.00143 0.00000 -0.05531 -0.05537 -0.13279 D15 -0.03317 0.00048 0.00000 -0.01605 -0.01599 -0.04916 D16 -2.76593 0.00013 0.00000 -0.07069 -0.07077 -2.83669 Item Value Threshold Converged? Maximum Force 0.024125 0.000450 NO RMS Force 0.003681 0.000300 NO Maximum Displacement 0.116827 0.001800 NO RMS Displacement 0.055101 0.001200 NO Predicted change in Energy=-9.067505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699334 -0.580771 0.040056 2 6 0 -1.029109 0.568620 0.402489 3 1 0 -1.244258 -1.569605 0.220999 4 1 0 -2.797244 -0.592006 -0.012919 5 1 0 -1.587914 1.508270 0.537668 6 6 0 0.367378 0.627730 0.361769 7 6 0 1.128619 -0.450056 -0.051431 8 1 0 0.848881 1.608685 0.509792 9 1 0 2.174706 -0.295644 -0.352918 10 1 0 0.875442 -1.482889 0.222378 11 6 0 -1.130369 -0.708807 -1.925922 12 6 0 0.246285 -0.773976 -2.007854 13 1 0 -1.744765 -1.618285 -1.991220 14 1 0 0.833208 0.070580 -2.390590 15 1 0 -1.662687 0.214542 -2.201995 16 1 0 0.756126 -1.746763 -2.014723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379007 0.000000 3 H 1.103461 2.156672 0.000000 4 H 1.099245 2.155439 1.849914 0.000000 5 H 2.150378 1.101580 3.113148 2.485314 0.000000 6 C 2.415631 1.398331 2.728638 3.412181 2.151618 7 C 2.832451 2.428896 2.637831 3.928618 3.400240 8 H 3.392311 2.149441 3.816564 4.290745 2.439023 9 H 3.904346 3.403237 3.693464 4.992366 4.266680 10 H 2.734324 2.805074 2.121473 3.786510 3.887745 11 C 2.050655 2.657738 2.315861 2.540019 3.345752 12 C 2.831377 3.039564 2.796878 3.643617 3.879770 13 H 2.281355 3.320325 2.268654 2.464677 4.024329 14 H 3.570164 3.393753 3.718396 4.390048 4.062448 15 H 2.379214 2.703725 3.037954 2.594184 3.030689 16 H 3.407483 3.793544 3.005224 4.238764 4.754416 6 7 8 9 10 6 C 0.000000 7 C 1.382694 0.000000 8 H 1.102737 2.152124 0.000000 9 H 2.151704 1.099561 2.475590 0.000000 10 H 2.175378 1.098096 3.105019 1.851649 0.000000 11 C 3.043535 2.946812 3.901398 3.683554 3.039354 12 C 2.755822 2.170491 3.518343 2.585812 2.423290 13 H 3.878439 3.658399 4.836879 4.449233 3.432759 14 H 2.846558 2.414539 3.283021 2.466951 3.040174 15 H 3.296175 3.585806 3.950366 4.290100 3.898840 16 H 3.381872 2.382167 4.200097 2.622921 2.255768 11 12 13 14 15 11 C 0.000000 12 C 1.380629 0.000000 13 H 1.099498 2.162734 0.000000 14 H 2.163099 1.097379 3.107686 0.000000 15 H 1.100978 2.158479 1.846732 2.507147 0.000000 16 H 2.155018 1.098317 2.504300 1.857405 3.119686 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 -0.081915 1.415162 0.537502 2 6 0 0.972711 1.039364 -0.267605 3 1 0 -0.249795 0.910718 1.504445 4 1 0 -0.486964 2.435681 0.484435 5 1 0 1.343446 1.730087 -1.041514 6 6 0 1.420176 -0.285219 -0.291772 7 6 0 0.821982 -1.268452 0.474557 8 1 0 2.158426 -0.568670 -1.060324 9 1 0 0.986332 -2.327476 0.228608 10 1 0 0.479883 -1.081318 1.501087 11 6 0 -1.571856 0.272296 -0.286584 12 6 0 -1.223004 -1.062014 -0.222901 13 1 0 -2.251745 0.715411 0.455236 14 1 0 -0.950431 -1.621684 -1.126623 15 1 0 -1.537900 0.812779 -1.245165 16 1 0 -1.519813 -1.672353 0.640632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3942811 3.8742131 2.4620652 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 125.2158485170 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= 9.493914 Diff= 0.516D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.610243 Diff=-0.588D+01 RMSDP= 0.694D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.151453 Diff=-0.459D+00 RMSDP= 0.350D-02. It= 4 PL= 0.172D-02 DiagD=F ESCF= 3.071066 Diff=-0.804D-01 RMSDP= 0.584D-03. It= 5 PL= 0.726D-03 DiagD=F ESCF= 3.089342 Diff= 0.183D-01 RMSDP= 0.293D-03. It= 6 PL= 0.343D-03 DiagD=F ESCF= 3.088786 Diff=-0.556D-03 RMSDP= 0.275D-03. It= 7 PL= 0.404D-04 DiagD=F ESCF= 3.088448 Diff=-0.338D-03 RMSDP= 0.369D-04. It= 8 PL= 0.235D-04 DiagD=F ESCF= 3.088579 Diff= 0.131D-03 RMSDP= 0.260D-04. It= 9 PL= 0.155D-04 DiagD=F ESCF= 3.088576 Diff=-0.348D-05 RMSDP= 0.435D-04. It= 10 PL= 0.572D-05 DiagD=F ESCF= 3.088570 Diff=-0.646D-05 RMSDP= 0.821D-05. It= 11 PL= 0.394D-05 DiagD=F ESCF= 3.088572 Diff= 0.276D-05 RMSDP= 0.622D-05. 3-point extrapolation. It= 12 PL= 0.278D-05 DiagD=F ESCF= 3.088572 Diff=-0.191D-06 RMSDP= 0.171D-04. It= 13 PL= 0.114D-04 DiagD=F ESCF= 3.088572 Diff=-0.735D-07 RMSDP= 0.710D-05. It= 14 PL= 0.313D-05 DiagD=F ESCF= 3.088572 Diff= 0.149D-06 RMSDP= 0.536D-05. It= 15 PL= 0.224D-05 DiagD=F ESCF= 3.088572 Diff=-0.142D-06 RMSDP= 0.155D-04. It= 16 PL= 0.474D-06 DiagD=F ESCF= 3.088571 Diff=-0.689D-06 RMSDP= 0.293D-06. It= 17 PL= 0.267D-06 DiagD=F ESCF= 3.088572 Diff= 0.499D-06 RMSDP= 0.228D-06. It= 18 PL= 0.222D-06 DiagD=F ESCF= 3.088572 Diff=-0.257D-09 RMSDP= 0.513D-06. It= 19 PL= 0.457D-07 DiagD=F ESCF= 3.088572 Diff=-0.812D-09 RMSDP= 0.487D-07. Energy= 0.113505148472 NIter= 20. Dipole moment= -0.203901 -0.036643 0.054428 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001869901 -0.005883419 0.004108905 2 6 0.004759526 0.004754396 0.002002607 3 1 -0.001093004 -0.000447278 0.002452153 4 1 -0.000024299 0.001041123 -0.001747622 5 1 -0.000096604 -0.000236695 0.002112526 6 6 0.000435439 -0.000196465 -0.001359842 7 6 -0.001242120 0.003934264 -0.002136762 8 1 0.000031774 -0.000022927 -0.001802161 9 1 0.000557256 -0.000287051 0.002815922 10 1 -0.002121095 -0.000347492 -0.001579449 11 6 -0.003479991 0.001511399 -0.000882404 12 6 0.002876151 -0.000798260 0.005909043 13 1 0.000936545 -0.003001492 -0.003660814 14 1 -0.000709805 0.000829389 -0.000336272 15 1 0.001461872 0.000396927 -0.002342173 16 1 -0.000421745 -0.001246419 -0.003553656 ------------------------------------------------------------------- Cartesian Forces: Max 0.005909043 RMS 0.002364756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007425048 RMS 0.001772147 Search for a saddle point. Step number 19 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.10893 0.00806 0.01235 0.01363 0.01946 Eigenvalues --- 0.02284 0.03110 0.03493 0.03818 0.04199 Eigenvalues --- 0.04685 0.05330 0.07454 0.09292 0.10504 Eigenvalues --- 0.11088 0.11414 0.13253 0.13736 0.15605 Eigenvalues --- 0.16167 0.16835 0.19103 0.23571 0.25373 Eigenvalues --- 0.28434 0.35591 0.36902 0.38075 0.38857 Eigenvalues --- 0.39461 0.40043 0.40499 0.41241 0.43655 Eigenvalues --- 0.45665 0.47272 0.48350 0.64818 0.89836 Eigenvalues --- 1.05042 1.742401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08927 -0.00060 0.00016 0.52967 0.15303 R6 R7 R8 R9 R10 1 0.00566 0.08793 0.06648 -0.02526 0.00764 R11 R12 R13 R14 R15 1 0.00094 -0.00073 0.53425 0.13788 0.04541 R16 R17 R18 R19 R20 1 -0.10862 -0.02143 -0.00978 -0.00873 -0.01855 A1 A2 A3 A4 A5 1 0.04325 0.05029 -0.00680 -0.02359 0.05641 A6 A7 A8 A9 A10 1 -0.03338 0.05652 -0.05781 0.00365 0.03588 A11 A12 A13 A14 A15 1 0.05546 -0.02712 0.07823 0.09546 -0.05900 A16 A17 A18 D1 D2 1 0.07989 0.08683 -0.07687 -0.16548 -0.15826 D3 D4 D5 D6 D7 1 0.04680 0.05402 -0.01091 0.00479 -0.00474 D8 D9 D10 D11 D12 1 0.01096 -0.00685 0.18927 -0.01702 0.17910 D13 D14 D15 D16 1 0.32174 0.03804 0.02970 -0.25400 RFO step: Lambda0=4.024688669D-05 Lambda=-3.85259673D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.06785764 RMS(Int)= 0.00234369 Iteration 2 RMS(Cart)= 0.00239899 RMS(Int)= 0.00015725 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00015724 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60595 0.00743 0.00000 -0.00387 -0.00387 2.60207 R2 2.08524 -0.00072 0.00000 -0.00229 -0.00229 2.08295 R3 2.07727 0.00010 0.00000 -0.00029 -0.00029 2.07698 R4 3.87518 0.00003 0.00000 0.07060 0.07060 3.94578 R5 4.31114 0.00487 0.00000 0.12066 0.12066 4.43180 R6 2.08168 0.00011 0.00000 0.00056 0.00056 2.08224 R7 2.64246 -0.00154 0.00000 -0.00132 -0.00132 2.64114 R8 4.37634 0.00232 0.00000 0.05489 0.05489 4.43123 R9 2.61291 -0.00325 0.00000 0.01538 0.01538 2.62830 R10 2.08387 -0.00025 0.00000 -0.00123 -0.00123 2.08264 R11 2.07787 -0.00028 0.00000 -0.00091 -0.00091 2.07696 R12 2.07510 0.00128 0.00000 0.00199 0.00199 2.07709 R13 4.10163 -0.00068 0.00000 -0.07723 -0.07723 4.02440 R14 4.50164 0.00090 0.00000 0.00084 0.00084 4.50248 R15 4.57935 -0.00193 0.00000 -0.06628 -0.06628 4.51307 R16 2.60901 0.00109 0.00000 0.00305 0.00305 2.61206 R17 2.07775 0.00003 0.00000 0.00084 0.00084 2.07859 R18 2.08055 0.00021 0.00000 -0.00113 -0.00113 2.07942 R19 2.07375 0.00038 0.00000 0.00335 0.00335 2.07709 R20 2.07552 0.00056 0.00000 0.00216 0.00216 2.07768 A1 2.09830 0.00116 0.00000 0.00947 0.00932 2.10762 A2 2.10205 -0.00092 0.00000 -0.00167 -0.00182 2.10023 A3 1.99396 0.00017 0.00000 0.00499 0.00483 1.99879 A4 2.09056 0.00014 0.00000 -0.00070 -0.00074 2.08982 A5 2.10942 0.00006 0.00000 0.00339 0.00334 2.11277 A6 2.06476 -0.00017 0.00000 0.00044 0.00039 2.06515 A7 2.12419 -0.00160 0.00000 -0.00639 -0.00641 2.11778 A8 2.05982 0.00133 0.00000 0.00423 0.00421 2.06403 A9 2.08647 0.00034 0.00000 0.00081 0.00080 2.08727 A10 2.09007 0.00023 0.00000 0.00009 -0.00002 2.09005 A11 2.13141 -0.00162 0.00000 -0.01099 -0.01110 2.12031 A12 2.00402 0.00068 0.00000 0.00227 0.00215 2.00617 A13 2.11136 -0.00067 0.00000 -0.01355 -0.01358 2.09778 A14 2.10228 -0.00220 0.00000 -0.00911 -0.00914 2.09314 A15 1.99177 0.00203 0.00000 0.01888 0.01884 2.01062 A16 2.11492 -0.00151 0.00000 -0.01928 -0.01988 2.09504 A17 2.10023 -0.00014 0.00000 -0.00527 -0.00587 2.09436 A18 2.01661 0.00076 0.00000 0.00583 0.00518 2.02179 D1 -2.78762 0.00072 0.00000 0.04288 0.04285 -2.74476 D2 0.56257 0.00057 0.00000 0.02537 0.02535 0.58791 D3 -0.11165 0.00180 0.00000 0.07574 0.07577 -0.03588 D4 -3.04465 0.00165 0.00000 0.05823 0.05826 -2.98639 D5 0.01027 -0.00075 0.00000 0.00024 0.00025 0.01053 D6 2.98036 -0.00022 0.00000 -0.00869 -0.00868 2.97168 D7 -2.92573 -0.00094 0.00000 -0.01687 -0.01688 -2.94261 D8 0.04435 -0.00041 0.00000 -0.02580 -0.02581 0.01854 D9 2.83081 0.00300 0.00000 0.07288 0.07286 2.90367 D10 -0.68775 0.00093 0.00000 0.04631 0.04633 -0.64142 D11 -0.13672 0.00237 0.00000 0.08163 0.08160 -0.05512 D12 2.62790 0.00031 0.00000 0.05506 0.05507 2.68298 D13 2.65474 -0.00103 0.00000 0.04065 0.04077 2.69551 D14 -0.13279 0.00178 0.00000 0.10172 0.10162 -0.03117 D15 -0.04916 0.00072 0.00000 0.04617 0.04628 -0.00288 D16 -2.83669 0.00353 0.00000 0.10725 0.10713 -2.72956 Item Value Threshold Converged? Maximum Force 0.007425 0.000450 NO RMS Force 0.001772 0.000300 NO Maximum Displacement 0.164179 0.001800 NO RMS Displacement 0.068236 0.001200 NO Predicted change in Energy=-1.784874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714790 -0.559161 0.070202 2 6 0 -1.023777 0.582678 0.408904 3 1 0 -1.290597 -1.555978 0.273603 4 1 0 -2.810030 -0.539121 -0.019529 5 1 0 -1.569775 1.528191 0.557304 6 6 0 0.371908 0.625287 0.348696 7 6 0 1.112058 -0.476739 -0.066200 8 1 0 0.869898 1.600935 0.470001 9 1 0 2.174628 -0.355933 -0.319827 10 1 0 0.811212 -1.501336 0.194223 11 6 0 -1.114312 -0.748075 -1.920664 12 6 0 0.265480 -0.739765 -2.002539 13 1 0 -1.666263 -1.697681 -1.979532 14 1 0 0.790016 0.157460 -2.360279 15 1 0 -1.686917 0.145464 -2.211439 16 1 0 0.816225 -1.686602 -2.097344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376958 0.000000 3 H 1.102250 2.159479 0.000000 4 H 1.099093 2.152368 1.851648 0.000000 5 H 2.148333 1.101876 3.109747 2.478861 0.000000 6 C 2.415530 1.397633 2.743625 3.408250 2.151485 7 C 2.831337 2.431025 2.655744 3.922862 3.405984 8 H 3.392117 2.150950 3.830458 4.285014 2.442317 9 H 3.914204 3.412013 3.714842 4.997054 4.282503 10 H 2.698845 2.785030 2.104018 3.752991 3.870267 11 C 2.088016 2.684397 2.344907 2.556058 3.395461 12 C 2.872341 3.037449 2.875482 3.664880 3.881312 13 H 2.345207 3.364143 2.288629 2.547955 4.105009 14 H 3.562982 3.337519 3.768575 4.350250 3.994973 15 H 2.388129 2.738085 3.037665 2.556269 3.097030 16 H 3.517871 3.849223 3.174453 4.334023 4.803649 6 7 8 9 10 6 C 0.000000 7 C 1.390835 0.000000 8 H 1.102087 2.159370 0.000000 9 H 2.158590 1.099079 2.481024 0.000000 10 H 2.177011 1.099149 3.115057 1.853402 0.000000 11 C 3.040554 2.910220 3.894895 3.678801 2.957667 12 C 2.720845 2.129620 3.457983 2.573653 2.388216 13 H 3.869234 3.587563 4.828374 4.394013 3.301764 14 H 2.780688 2.401816 3.178126 2.518763 3.045905 15 H 3.320133 3.580984 3.980680 4.329102 3.839246 16 H 3.394902 2.382610 4.171575 2.602980 2.299049 11 12 13 14 15 11 C 0.000000 12 C 1.382244 0.000000 13 H 1.099940 2.156332 0.000000 14 H 2.154001 1.099149 3.101584 0.000000 15 H 1.100381 2.153863 1.857792 2.481430 0.000000 16 H 2.153839 1.099458 2.485307 1.862897 3.104063 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 0.229672 1.428951 0.520925 2 6 0 1.170693 0.821795 -0.280233 3 1 0 -0.026401 1.008913 1.507307 4 1 0 0.018174 2.502114 0.413250 5 1 0 1.689096 1.408655 -1.055465 6 6 0 1.322971 -0.567498 -0.287575 7 6 0 0.523736 -1.387013 0.502387 8 1 0 1.969904 -1.017464 -1.058033 9 1 0 0.503653 -2.470397 0.318402 10 1 0 0.208001 -1.082005 1.510063 11 6 0 -1.500799 0.559677 -0.259873 12 6 0 -1.386060 -0.817750 -0.248548 13 1 0 -2.088245 1.072251 0.516041 14 1 0 -1.187125 -1.360977 -1.183138 15 1 0 -1.390064 1.112043 -1.205107 16 1 0 -1.858264 -1.402098 0.554179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3739219 3.8847606 2.4640694 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 125.1435276120 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= 9.777740 Diff= 0.544D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.638438 Diff=-0.614D+01 RMSDP= 0.747D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.126560 Diff=-0.512D+00 RMSDP= 0.396D-02. It= 4 PL= 0.157D-02 DiagD=F ESCF= 3.027595 Diff=-0.990D-01 RMSDP= 0.707D-03. It= 5 PL= 0.704D-03 DiagD=F ESCF= 3.048955 Diff= 0.214D-01 RMSDP= 0.352D-03. It= 6 PL= 0.325D-03 DiagD=F ESCF= 3.048147 Diff=-0.809D-03 RMSDP= 0.332D-03. It= 7 PL= 0.787D-04 DiagD=F ESCF= 3.047653 Diff=-0.494D-03 RMSDP= 0.288D-04. It= 8 PL= 0.444D-04 DiagD=F ESCF= 3.047865 Diff= 0.211D-03 RMSDP= 0.200D-04. It= 9 PL= 0.270D-04 DiagD=F ESCF= 3.047863 Diff=-0.209D-05 RMSDP= 0.345D-04. It= 10 PL= 0.407D-05 DiagD=F ESCF= 3.047859 Diff=-0.399D-05 RMSDP= 0.562D-05. It= 11 PL= 0.265D-05 DiagD=F ESCF= 3.047861 Diff= 0.190D-05 RMSDP= 0.426D-05. 3-point extrapolation. It= 12 PL= 0.184D-05 DiagD=F ESCF= 3.047860 Diff=-0.899D-07 RMSDP= 0.103D-04. It= 13 PL= 0.693D-05 DiagD=F ESCF= 3.047860 Diff=-0.465D-07 RMSDP= 0.498D-05. It= 14 PL= 0.211D-05 DiagD=F ESCF= 3.047860 Diff= 0.914D-07 RMSDP= 0.377D-05. It= 15 PL= 0.151D-05 DiagD=F ESCF= 3.047860 Diff=-0.705D-07 RMSDP= 0.101D-04. It= 16 PL= 0.394D-06 DiagD=F ESCF= 3.047860 Diff=-0.299D-06 RMSDP= 0.425D-06. It= 17 PL= 0.261D-06 DiagD=F ESCF= 3.047860 Diff= 0.205D-06 RMSDP= 0.322D-06. 3-point extrapolation. It= 18 PL= 0.184D-06 DiagD=F ESCF= 3.047860 Diff=-0.513D-09 RMSDP= 0.701D-06. It= 19 PL= 0.645D-06 DiagD=F ESCF= 3.047860 Diff=-0.340D-09 RMSDP= 0.388D-06. It= 20 PL= 0.225D-06 DiagD=F ESCF= 3.047860 Diff= 0.644D-09 RMSDP= 0.292D-06. It= 21 PL= 0.148D-06 DiagD=F ESCF= 3.047860 Diff=-0.413D-09 RMSDP= 0.722D-06. It= 22 PL= 0.440D-07 DiagD=F ESCF= 3.047860 Diff=-0.157D-08 RMSDP= 0.486D-07. Energy= 0.112008996656 NIter= 23. Dipole moment= -0.214793 -0.014376 0.050455 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003222858 -0.007576211 -0.001237512 2 6 0.006808423 0.006424596 0.002036089 3 1 -0.000710614 -0.000190923 0.001237053 4 1 -0.000045715 0.000382320 -0.000517868 5 1 0.000033815 0.000006616 0.001024756 6 6 0.003092927 -0.005726106 -0.002686479 7 6 -0.005861740 0.008187298 -0.000014805 8 1 0.000197386 -0.000524871 -0.000562551 9 1 -0.000062523 -0.000062293 0.001246001 10 1 -0.000785209 -0.000076726 -0.000182906 11 6 -0.003575272 0.000541749 0.001041271 12 6 0.003448037 0.000176699 0.003823952 13 1 0.000124669 -0.000887174 -0.001932214 14 1 0.000166891 -0.000315140 -0.000683542 15 1 0.000208572 -0.000232106 -0.001007680 16 1 0.000183212 -0.000127727 -0.001583565 ------------------------------------------------------------------- Cartesian Forces: Max 0.008187298 RMS 0.002768676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010165730 RMS 0.002066926 Search for a saddle point. Step number 20 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.11946 0.00279 0.01183 0.01424 0.01699 Eigenvalues --- 0.02297 0.03111 0.03500 0.03811 0.04243 Eigenvalues --- 0.04610 0.05326 0.07420 0.09273 0.10500 Eigenvalues --- 0.11098 0.11408 0.13410 0.13887 0.15619 Eigenvalues --- 0.16205 0.16832 0.19122 0.23068 0.25745 Eigenvalues --- 0.28545 0.35991 0.36903 0.38097 0.39012 Eigenvalues --- 0.39488 0.40182 0.40774 0.41272 0.44128 Eigenvalues --- 0.45686 0.47354 0.52085 0.65433 0.89803 Eigenvalues --- 1.05331 1.744011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11842 0.00107 0.00136 0.50373 0.13714 R6 R7 R8 R9 R10 1 0.00616 0.09094 0.04546 -0.01454 0.00906 R11 R12 R13 R14 R15 1 0.00114 -0.00168 0.54433 0.14834 0.01976 R16 R17 R18 R19 R20 1 -0.11048 -0.02192 -0.00700 -0.00913 -0.01830 A1 A2 A3 A4 A5 1 0.04302 0.05110 -0.01563 -0.02330 0.05613 A6 A7 A8 A9 A10 1 -0.03737 0.06118 -0.06403 0.00013 0.04081 A11 A12 A13 A14 A15 1 0.06218 -0.02568 0.08895 0.08500 -0.06295 A16 A17 A18 D1 D2 1 0.08379 0.08627 -0.06062 -0.19184 -0.15984 D3 D4 D5 D6 D7 1 0.01517 0.04717 -0.01903 -0.03671 0.01122 D8 D9 D10 D11 D12 1 -0.00646 -0.02160 0.19631 0.00269 0.22060 D13 D14 D15 D16 1 0.26313 -0.02315 -0.00641 -0.29268 RFO step: Lambda0=1.042118436D-04 Lambda=-1.28127513D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.08008358 RMS(Int)= 0.00324647 Iteration 2 RMS(Cart)= 0.00380896 RMS(Int)= 0.00017527 Iteration 3 RMS(Cart)= 0.00000620 RMS(Int)= 0.00017521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60207 0.00916 0.00000 0.04362 0.04362 2.64569 R2 2.08295 -0.00028 0.00000 -0.00428 -0.00428 2.07867 R3 2.07698 0.00009 0.00000 -0.00267 -0.00267 2.07431 R4 3.94578 -0.00044 0.00000 0.08644 0.08644 4.03222 R5 4.43180 0.00176 0.00000 0.05550 0.05550 4.48730 R6 2.08224 0.00013 0.00000 -0.00182 -0.00182 2.08042 R7 2.64114 -0.00277 0.00000 0.00032 0.00032 2.64146 R8 4.43123 0.00090 0.00000 0.06576 0.06576 4.49699 R9 2.62830 -0.01017 0.00000 -0.02549 -0.02549 2.60280 R10 2.08264 -0.00044 0.00000 -0.00084 -0.00084 2.08180 R11 2.07696 -0.00035 0.00000 0.00063 0.00063 2.07759 R12 2.07709 0.00072 0.00000 0.00403 0.00403 2.08112 R13 4.02440 -0.00092 0.00000 -0.01114 -0.01114 4.01326 R14 4.50248 0.00023 0.00000 -0.01625 -0.01625 4.48623 R15 4.51307 -0.00106 0.00000 0.02158 0.02158 4.53465 R16 2.61206 0.00322 0.00000 -0.00355 -0.00355 2.60851 R17 2.07859 0.00001 0.00000 0.00001 0.00001 2.07859 R18 2.07942 -0.00003 0.00000 -0.00535 -0.00535 2.07407 R19 2.07709 0.00004 0.00000 0.00092 0.00092 2.07801 R20 2.07768 0.00024 0.00000 0.00025 0.00025 2.07792 A1 2.10762 0.00061 0.00000 -0.00118 -0.00122 2.10640 A2 2.10023 -0.00056 0.00000 -0.00707 -0.00711 2.09312 A3 1.99879 -0.00005 0.00000 0.01522 0.01518 2.01397 A4 2.08982 0.00032 0.00000 -0.00196 -0.00221 2.08760 A5 2.11277 -0.00028 0.00000 -0.00167 -0.00191 2.11086 A6 2.06515 -0.00004 0.00000 0.01031 0.01008 2.07524 A7 2.11778 -0.00191 0.00000 -0.00198 -0.00257 2.11521 A8 2.06403 0.00150 0.00000 0.00687 0.00628 2.07031 A9 2.08727 0.00044 0.00000 0.00511 0.00452 2.09179 A10 2.09005 -0.00002 0.00000 0.00142 0.00131 2.09136 A11 2.12031 -0.00099 0.00000 -0.00448 -0.00458 2.11573 A12 2.00617 0.00044 0.00000 -0.00635 -0.00646 1.99971 A13 2.09778 -0.00016 0.00000 -0.00941 -0.00974 2.08804 A14 2.09314 -0.00049 0.00000 0.02283 0.02250 2.11564 A15 2.01062 0.00013 0.00000 0.00473 0.00437 2.01499 A16 2.09504 -0.00003 0.00000 0.00760 0.00760 2.10264 A17 2.09436 -0.00005 0.00000 0.00926 0.00925 2.10361 A18 2.02179 -0.00051 0.00000 -0.02033 -0.02033 2.00146 D1 -2.74476 0.00056 0.00000 0.04667 0.04660 -2.69816 D2 0.58791 0.00056 0.00000 0.00467 0.00472 0.59263 D3 -0.03588 0.00054 0.00000 0.06903 0.06898 0.03310 D4 -2.98639 0.00053 0.00000 0.02703 0.02709 -2.95929 D5 0.01053 -0.00041 0.00000 0.01733 0.01738 0.02791 D6 2.97168 -0.00022 0.00000 0.08125 0.08135 3.05303 D7 -2.94261 -0.00046 0.00000 -0.02281 -0.02291 -2.96552 D8 0.01854 -0.00026 0.00000 0.04111 0.04106 0.05960 D9 2.90367 0.00129 0.00000 0.03979 0.03977 2.94344 D10 -0.64142 -0.00022 0.00000 0.01116 0.01118 -0.63024 D11 -0.05512 0.00098 0.00000 -0.02512 -0.02514 -0.08027 D12 2.68298 -0.00053 0.00000 -0.05375 -0.05373 2.62924 D13 2.69551 -0.00123 0.00000 0.12328 0.12334 2.81885 D14 -0.03117 0.00050 0.00000 0.13755 0.13761 0.10643 D15 -0.00288 0.00007 0.00000 0.07547 0.07541 0.07253 D16 -2.72956 0.00180 0.00000 0.08974 0.08968 -2.63988 Item Value Threshold Converged? Maximum Force 0.010166 0.000450 NO RMS Force 0.002067 0.000300 NO Maximum Displacement 0.220262 0.001800 NO RMS Displacement 0.081592 0.001200 NO Predicted change in Energy=-6.260125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734230 -0.538283 0.081011 2 6 0 -1.003876 0.612625 0.400547 3 1 0 -1.334771 -1.537713 0.308027 4 1 0 -2.824742 -0.481440 -0.030588 5 1 0 -1.532901 1.563289 0.568995 6 6 0 0.392439 0.618659 0.336407 7 6 0 1.092530 -0.494403 -0.073527 8 1 0 0.924716 1.566809 0.513350 9 1 0 2.166270 -0.413908 -0.295596 10 1 0 0.753241 -1.509600 0.185473 11 6 0 -1.109551 -0.798247 -1.942632 12 6 0 0.264968 -0.696785 -2.018880 13 1 0 -1.581749 -1.791598 -1.930097 14 1 0 0.738043 0.244774 -2.333312 15 1 0 -1.759262 0.028906 -2.256168 16 1 0 0.883839 -1.593461 -2.167432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400039 0.000000 3 H 1.099984 2.177614 0.000000 4 H 1.097680 2.167581 1.857521 0.000000 5 H 2.166857 1.100911 3.118264 2.491841 0.000000 6 C 2.434433 1.397800 2.762969 3.419818 2.157165 7 C 2.831322 2.417680 2.669432 3.917529 3.397031 8 H 3.418820 2.154683 3.845191 4.306928 2.458250 9 H 3.920613 3.404146 3.726203 4.998499 4.282604 10 H 2.672430 2.763612 2.091794 3.729042 3.849179 11 C 2.133761 2.737190 2.379706 2.588080 3.473377 12 C 2.903697 3.029545 2.946323 3.680487 3.877804 13 H 2.374575 3.397959 2.265979 2.621008 4.183673 14 H 3.543200 3.262450 3.801380 4.303877 3.913957 15 H 2.405147 2.823024 3.034730 2.519704 3.222905 16 H 3.608765 3.876184 3.324641 4.422247 4.826359 6 7 8 9 10 6 C 0.000000 7 C 1.377345 0.000000 8 H 1.101643 2.149693 0.000000 9 H 2.147580 1.099414 2.473680 0.000000 10 H 2.163895 1.101282 3.098580 1.851653 0.000000 11 C 3.075323 2.904313 3.970337 3.686657 2.916307 12 C 2.700743 2.123727 3.459959 2.581603 2.399635 13 H 3.852765 3.504474 4.850949 4.314773 3.163438 14 H 2.717835 2.403886 3.144219 2.574098 3.069582 15 H 3.420390 3.629117 4.152001 4.410185 3.826393 16 H 3.377004 2.374009 4.144342 2.557292 2.358019 11 12 13 14 15 11 C 0.000000 12 C 1.380366 0.000000 13 H 1.099943 2.148688 0.000000 14 H 2.157342 1.099636 3.113009 0.000000 15 H 1.097549 2.163432 1.857975 2.507804 0.000000 16 H 2.157893 1.099590 2.484897 1.851453 3.102569 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 0.255053 1.454096 0.502656 2 6 0 1.187307 0.797588 -0.309754 3 1 0 0.013474 1.068813 1.504235 4 1 0 0.046566 2.520283 0.345562 5 1 0 1.729606 1.363915 -1.082535 6 6 0 1.314176 -0.594085 -0.278163 7 6 0 0.506076 -1.365971 0.526973 8 1 0 1.998825 -1.077902 -0.992861 9 1 0 0.491687 -2.458049 0.400991 10 1 0 0.189541 -1.015484 1.521854 11 6 0 -1.537835 0.555213 -0.225694 12 6 0 -1.377546 -0.814562 -0.284280 13 1 0 -2.073397 1.004328 0.623626 14 1 0 -1.127670 -1.306601 -1.235416 15 1 0 -1.487274 1.173105 -1.131379 16 1 0 -1.864744 -1.466079 0.455491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3663986 3.8339176 2.4457017 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 124.8065921227 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= 0.698D+00 DiagD=T ESCF= 8.888222 Diff= 0.455D+01 RMSDP= 0.243D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 3.469409 Diff=-0.542D+01 RMSDP= 0.594D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.102616 Diff=-0.367D+00 RMSDP= 0.256D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.054174 Diff=-0.484D-01 RMSDP= 0.356D-03. It= 5 PL= 0.564D-03 DiagD=F ESCF= 3.066400 Diff= 0.122D-01 RMSDP= 0.226D-03. It= 6 PL= 0.240D-03 DiagD=F ESCF= 3.066125 Diff=-0.276D-03 RMSDP= 0.287D-03. It= 7 PL= 0.833D-04 DiagD=F ESCF= 3.065813 Diff=-0.311D-03 RMSDP= 0.863D-04. It= 8 PL= 0.511D-04 DiagD=F ESCF= 3.065885 Diff= 0.715D-04 RMSDP= 0.655D-04. 3-point extrapolation. It= 9 PL= 0.333D-04 DiagD=F ESCF= 3.065864 Diff=-0.211D-04 RMSDP= 0.150D-03. It= 10 PL= 0.121D-03 DiagD=F ESCF= 3.065851 Diff=-0.124D-04 RMSDP= 0.778D-04. It= 11 PL= 0.390D-04 DiagD=F ESCF= 3.065875 Diff= 0.241D-04 RMSDP= 0.589D-04. It= 12 PL= 0.263D-04 DiagD=F ESCF= 3.065858 Diff=-0.171D-04 RMSDP= 0.148D-03. 3-point extrapolation. It= 13 PL= 0.418D-05 DiagD=F ESCF= 3.065794 Diff=-0.647D-04 RMSDP= 0.891D-05. It= 14 PL= 0.317D-05 DiagD=F ESCF= 3.065838 Diff= 0.449D-04 RMSDP= 0.667D-05. It= 15 PL= 0.223D-05 DiagD=F ESCF= 3.065835 Diff=-0.295D-05 RMSDP= 0.154D-04. It= 16 PL= 0.979D-06 DiagD=F ESCF= 3.065835 Diff=-0.718D-06 RMSDP= 0.134D-05. 4-point extrapolation. It= 17 PL= 0.573D-06 DiagD=F ESCF= 3.065835 Diff= 0.434D-06 RMSDP= 0.102D-05. It= 18 PL= 0.559D-06 DiagD=F ESCF= 3.065835 Diff= 0.198D-07 RMSDP= 0.670D-06. It= 19 PL= 0.227D-06 DiagD=F ESCF= 3.065835 Diff=-0.289D-07 RMSDP= 0.508D-06. It= 20 PL= 0.155D-06 DiagD=F ESCF= 3.065835 Diff=-0.127D-08 RMSDP= 0.386D-06. 3-point extrapolation. It= 21 PL= 0.125D-06 DiagD=F ESCF= 3.065835 Diff=-0.729D-09 RMSDP= 0.105D-05. It= 22 PL= 0.497D-06 DiagD=F ESCF= 3.065835 Diff=-0.283D-09 RMSDP= 0.440D-06. It= 23 PL= 0.140D-06 DiagD=F ESCF= 3.065835 Diff= 0.581D-09 RMSDP= 0.333D-06. It= 24 PL= 0.113D-06 DiagD=F ESCF= 3.065835 Diff=-0.549D-09 RMSDP= 0.806D-06. It= 25 PL= 0.648D-07 DiagD=F ESCF= 3.065835 Diff=-0.194D-08 RMSDP= 0.589D-07. Energy= 0.112669575183 NIter= 26. Dipole moment= -0.181478 -0.021044 0.070069 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011972313 0.018811142 0.004213542 2 6 -0.010615880 -0.017583183 -0.002721841 3 1 -0.000240866 0.000332905 -0.000269695 4 1 0.000289104 0.000145711 0.000103478 5 1 0.000103701 -0.000398393 -0.000767961 6 6 -0.004813544 0.002900673 0.005104308 7 6 0.003851659 -0.003551493 0.000150393 8 1 -0.000433972 0.000964250 -0.002983792 9 1 0.000044987 -0.000244250 -0.000001094 10 1 -0.000719258 0.000105909 -0.002455891 11 6 0.000314969 -0.002048188 0.003725022 12 6 0.001650072 0.000713809 -0.000622955 13 1 -0.000505681 -0.000516115 -0.002841076 14 1 -0.000932258 0.000248155 -0.001343718 15 1 0.000490663 0.001166248 0.000207158 16 1 -0.000456008 -0.001047180 0.000504125 ------------------------------------------------------------------- Cartesian Forces: Max 0.018811142 RMS 0.004750908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022567070 RMS 0.003334729 Search for a saddle point. Step number 21 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.12225 -0.00285 0.01142 0.01427 0.01658 Eigenvalues --- 0.02295 0.02941 0.03511 0.03802 0.04230 Eigenvalues --- 0.04650 0.05317 0.07396 0.09253 0.10829 Eigenvalues --- 0.11138 0.11551 0.13493 0.14091 0.15743 Eigenvalues --- 0.16217 0.16856 0.19128 0.22956 0.25600 Eigenvalues --- 0.28466 0.36896 0.37403 0.38095 0.39212 Eigenvalues --- 0.39606 0.40230 0.40793 0.41280 0.44939 Eigenvalues --- 0.45684 0.47336 0.53171 0.65357 0.89762 Eigenvalues --- 1.05329 1.745301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13047 0.00046 0.00115 0.53076 0.11542 R6 R7 R8 R9 R10 1 0.00591 0.09196 0.06377 -0.01490 0.00879 R11 R12 R13 R14 R15 1 0.00184 -0.00096 0.52339 0.09704 0.02821 R16 R17 R18 R19 R20 1 -0.11304 -0.02185 -0.00860 -0.00954 -0.01761 A1 A2 A3 A4 A5 1 0.04287 0.05119 -0.01664 -0.02178 0.05637 A6 A7 A8 A9 A10 1 -0.03627 0.06097 -0.06195 0.00152 0.04148 A11 A12 A13 A14 A15 1 0.06237 -0.02662 0.08857 0.09856 -0.07801 A16 A17 A18 D1 D2 1 0.09903 0.08744 -0.07044 -0.17492 -0.15864 D3 D4 D5 D6 D7 1 0.03875 0.05503 -0.00861 -0.00342 0.00641 D8 D9 D10 D11 D12 1 0.01160 -0.01912 0.18192 -0.02027 0.18077 D13 D14 D15 D16 1 0.31262 0.01583 0.00978 -0.28702 RFO step: Lambda0=4.872671093D-05 Lambda=-3.07176104D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.122 Iteration 1 RMS(Cart)= 0.06989724 RMS(Int)= 0.00275653 Iteration 2 RMS(Cart)= 0.00271698 RMS(Int)= 0.00014492 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00014491 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64569 -0.02257 0.00000 0.04094 0.04094 2.68663 R2 2.07867 0.00017 0.00000 0.00045 0.00045 2.07912 R3 2.07431 -0.00029 0.00000 -0.00097 -0.00097 2.07334 R4 4.03222 0.00118 0.00000 -0.05849 -0.05849 3.97373 R5 4.48730 0.00028 0.00000 0.01439 0.01439 4.50169 R6 2.08042 -0.00051 0.00000 -0.00072 -0.00072 2.07970 R7 2.64146 -0.00172 0.00000 -0.00033 -0.00033 2.64113 R8 4.49699 -0.00140 0.00000 -0.04944 -0.04944 4.44755 R9 2.60280 0.00616 0.00000 0.00016 0.00016 2.60296 R10 2.08180 0.00014 0.00000 0.00138 0.00138 2.08318 R11 2.07759 0.00003 0.00000 -0.00062 -0.00062 2.07697 R12 2.08112 -0.00038 0.00000 -0.00090 -0.00090 2.08023 R13 4.01326 -0.00116 0.00000 0.04458 0.04458 4.05784 R14 4.48623 0.00176 0.00000 0.07071 0.07071 4.55693 R15 4.53465 -0.00016 0.00000 -0.02821 -0.02821 4.50644 R16 2.60851 0.00004 0.00000 0.00266 0.00266 2.61117 R17 2.07859 0.00053 0.00000 -0.00083 -0.00083 2.07776 R18 2.07407 0.00053 0.00000 0.00271 0.00271 2.07677 R19 2.07801 0.00020 0.00000 0.00011 0.00011 2.07812 R20 2.07792 -0.00026 0.00000 -0.00217 -0.00217 2.07575 A1 2.10640 -0.00009 0.00000 -0.00649 -0.00650 2.09990 A2 2.09312 -0.00032 0.00000 -0.00288 -0.00288 2.09023 A3 2.01397 0.00004 0.00000 0.00705 0.00704 2.02101 A4 2.08760 0.00011 0.00000 -0.00446 -0.00454 2.08306 A5 2.11086 -0.00061 0.00000 -0.00477 -0.00486 2.10600 A6 2.07524 0.00037 0.00000 0.00604 0.00594 2.08117 A7 2.11521 0.00042 0.00000 0.00277 0.00231 2.11753 A8 2.07031 -0.00046 0.00000 -0.00681 -0.00727 2.06304 A9 2.09179 -0.00015 0.00000 -0.00166 -0.00212 2.08966 A10 2.09136 0.00021 0.00000 0.00607 0.00592 2.09728 A11 2.11573 0.00091 0.00000 0.00358 0.00343 2.11916 A12 1.99971 -0.00031 0.00000 0.00200 0.00184 2.00156 A13 2.08804 0.00067 0.00000 -0.00376 -0.00409 2.08395 A14 2.11564 -0.00170 0.00000 -0.02746 -0.02779 2.08784 A15 2.01499 0.00035 0.00000 0.01644 0.01608 2.03107 A16 2.10264 -0.00128 0.00000 -0.01976 -0.01977 2.08286 A17 2.10361 0.00025 0.00000 -0.00099 -0.00100 2.10261 A18 2.00146 0.00106 0.00000 0.01836 0.01835 2.01981 D1 -2.69816 0.00053 0.00000 -0.04568 -0.04565 -2.74381 D2 0.59263 0.00146 0.00000 -0.02124 -0.02128 0.57135 D3 0.03310 -0.00051 0.00000 -0.05057 -0.05053 -0.01743 D4 -2.95929 0.00043 0.00000 -0.02612 -0.02616 -2.98545 D5 0.02791 0.00067 0.00000 -0.03342 -0.03351 -0.00561 D6 3.05303 -0.00127 0.00000 -0.08983 -0.08981 2.96322 D7 -2.96552 0.00162 0.00000 -0.00827 -0.00830 -2.97382 D8 0.05960 -0.00032 0.00000 -0.06468 -0.06459 -0.00499 D9 2.94344 -0.00099 0.00000 0.00893 0.00888 2.95232 D10 -0.63024 0.00111 0.00000 0.04073 0.04073 -0.58950 D11 -0.08027 0.00100 0.00000 0.06635 0.06635 -0.01392 D12 2.62924 0.00310 0.00000 0.09815 0.09820 2.72744 D13 2.81885 -0.00224 0.00000 -0.11548 -0.11541 2.70343 D14 0.10643 -0.00261 0.00000 -0.11341 -0.11334 -0.00691 D15 0.07253 -0.00033 0.00000 -0.07586 -0.07592 -0.00339 D16 -2.63988 -0.00069 0.00000 -0.07378 -0.07385 -2.71373 Item Value Threshold Converged? Maximum Force 0.022567 0.000450 NO RMS Force 0.003335 0.000300 NO Maximum Displacement 0.192767 0.001800 NO RMS Displacement 0.069799 0.001200 NO Predicted change in Energy=-4.828909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723560 -0.576157 0.073355 2 6 0 -1.005809 0.604405 0.408534 3 1 0 -1.287656 -1.566510 0.272540 4 1 0 -2.817129 -0.543705 -0.009281 5 1 0 -1.556484 1.544225 0.565565 6 6 0 0.389715 0.634371 0.338067 7 6 0 1.111129 -0.473202 -0.049429 8 1 0 0.895635 1.608636 0.438446 9 1 0 2.184044 -0.383874 -0.270476 10 1 0 0.776319 -1.491942 0.199267 11 6 0 -1.124171 -0.762993 -1.933539 12 6 0 0.255651 -0.735298 -2.001463 13 1 0 -1.649227 -1.725861 -2.011707 14 1 0 0.760312 0.182392 -2.336859 15 1 0 -1.699813 0.130914 -2.211613 16 1 0 0.826011 -1.665779 -2.125830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421703 0.000000 3 H 1.100221 2.193355 0.000000 4 H 1.097166 2.184858 1.861408 0.000000 5 H 2.183164 1.100529 3.136050 2.505818 0.000000 6 C 2.449772 1.397624 2.767986 3.434001 2.160389 7 C 2.839215 2.419173 2.655779 3.929096 3.400645 8 H 3.430277 2.150550 3.856921 4.314817 2.456256 9 H 3.927412 3.407772 3.707586 5.010539 4.290463 10 H 2.665316 2.759428 2.066621 3.722299 3.846355 11 C 2.102808 2.714608 2.353541 2.572346 3.428655 12 C 2.871841 3.032189 2.871202 3.667080 3.881970 13 H 2.382189 3.420773 2.318170 2.602152 4.164660 14 H 3.543184 3.291574 3.749907 4.329310 3.955527 15 H 2.391985 2.751546 3.036798 2.560034 3.119408 16 H 3.538927 3.864233 3.198378 4.360195 4.819130 6 7 8 9 10 6 C 0.000000 7 C 1.377428 0.000000 8 H 1.102372 2.149071 0.000000 9 H 2.150991 1.099084 2.476421 0.000000 10 H 2.165625 1.100808 3.112077 1.852070 0.000000 11 C 3.066704 2.937758 3.915426 3.722069 2.948236 12 C 2.714289 2.147318 3.443365 2.615056 2.384705 13 H 3.905050 3.610991 4.857822 4.418912 3.290349 14 H 2.738039 2.405247 3.123268 2.572471 3.039011 15 H 3.334737 3.597415 3.992847 4.372341 3.818015 16 H 3.398798 2.411425 4.159585 2.632465 2.332116 11 12 13 14 15 11 C 0.000000 12 C 1.381771 0.000000 13 H 1.099503 2.147063 0.000000 14 H 2.146555 1.099695 3.090798 0.000000 15 H 1.098981 2.149029 1.868190 2.463850 0.000000 16 H 2.157593 1.098441 2.478596 1.861340 3.100847 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 0.017883 1.457299 0.532357 2 6 0 1.061064 0.960927 -0.296272 3 1 0 -0.179279 0.997641 1.512321 4 1 0 -0.327957 2.491538 0.411862 5 1 0 1.499708 1.617500 -1.062866 6 6 0 1.390455 -0.397316 -0.290947 7 6 0 0.724305 -1.292584 0.516548 8 1 0 2.081438 -0.768873 -1.065358 9 1 0 0.870680 -2.373420 0.381070 10 1 0 0.348318 -1.000496 1.509068 11 6 0 -1.583669 0.349951 -0.261754 12 6 0 -1.257462 -0.992740 -0.253948 13 1 0 -2.255754 0.746653 0.512737 14 1 0 -0.957168 -1.479757 -1.193079 15 1 0 -1.536338 0.915033 -1.203137 16 1 0 -1.659107 -1.659043 0.521483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3544785 3.8306944 2.4494345 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 124.7298025196 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= 0.699D+00 DiagD=T ESCF= 9.363237 Diff= 0.503D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.586873 Diff=-0.578D+01 RMSDP= 0.677D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.145916 Diff=-0.441D+00 RMSDP= 0.334D-02. It= 4 PL= 0.163D-02 DiagD=F ESCF= 3.071807 Diff=-0.741D-01 RMSDP= 0.534D-03. It= 5 PL= 0.676D-03 DiagD=F ESCF= 3.088917 Diff= 0.171D-01 RMSDP= 0.263D-03. It= 6 PL= 0.312D-03 DiagD=F ESCF= 3.088462 Diff=-0.454D-03 RMSDP= 0.241D-03. It= 7 PL= 0.567D-04 DiagD=F ESCF= 3.088199 Diff=-0.264D-03 RMSDP= 0.201D-04. It= 8 PL= 0.334D-04 DiagD=F ESCF= 3.088309 Diff= 0.110D-03 RMSDP= 0.134D-04. It= 9 PL= 0.210D-04 DiagD=F ESCF= 3.088308 Diff=-0.960D-06 RMSDP= 0.222D-04. It= 10 PL= 0.351D-05 DiagD=F ESCF= 3.088306 Diff=-0.168D-05 RMSDP= 0.354D-05. It= 11 PL= 0.267D-05 DiagD=F ESCF= 3.088307 Diff= 0.813D-06 RMSDP= 0.268D-05. 3-point extrapolation. It= 12 PL= 0.204D-05 DiagD=F ESCF= 3.088307 Diff=-0.356D-07 RMSDP= 0.672D-05. It= 13 PL= 0.805D-05 DiagD=F ESCF= 3.088307 Diff=-0.168D-07 RMSDP= 0.311D-05. It= 14 PL= 0.241D-05 DiagD=F ESCF= 3.088307 Diff= 0.334D-07 RMSDP= 0.236D-05. It= 15 PL= 0.177D-05 DiagD=F ESCF= 3.088307 Diff=-0.274D-07 RMSDP= 0.641D-05. It= 16 PL= 0.324D-06 DiagD=F ESCF= 3.088307 Diff=-0.119D-06 RMSDP= 0.253D-06. It= 17 PL= 0.200D-06 DiagD=F ESCF= 3.088307 Diff= 0.825D-07 RMSDP= 0.193D-06. 3-point extrapolation. It= 18 PL= 0.134D-06 DiagD=F ESCF= 3.088307 Diff=-0.167D-09 RMSDP= 0.402D-06. It= 19 PL= 0.471D-06 DiagD=F ESCF= 3.088307 Diff=-0.151D-09 RMSDP= 0.237D-06. It= 20 PL= 0.165D-06 DiagD=F ESCF= 3.088307 Diff= 0.265D-09 RMSDP= 0.177D-06. It= 21 PL= 0.960D-07 DiagD=F ESCF= 3.088307 Diff=-0.161D-09 RMSDP= 0.363D-06. It= 22 PL= 0.397D-07 DiagD=F ESCF= 3.088307 Diff=-0.422D-09 RMSDP= 0.478D-07. Energy= 0.113495418200 NIter= 23. Dipole moment= -0.207828 -0.037918 0.051577 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023510642 0.033305342 0.006649586 2 6 -0.017696309 -0.032616393 -0.008017068 3 1 -0.001204644 0.000859290 0.001639987 4 1 0.000845849 0.000639349 -0.000114829 5 1 0.000181812 -0.001441171 0.000043521 6 6 -0.008327494 0.003285605 0.000842514 7 6 0.001525962 -0.004726864 -0.002893184 8 1 0.000003313 -0.000073971 0.000072938 9 1 -0.000442431 -0.000032837 -0.000492024 10 1 0.000264234 0.000154134 -0.000273453 11 6 -0.000808888 -0.000294403 0.004302820 12 6 0.003574652 0.002199213 0.000207828 13 1 -0.001550009 0.000162669 -0.000722123 14 1 0.001021943 -0.000525566 -0.000326063 15 1 -0.001136368 -0.000520153 -0.001051007 16 1 0.000237735 -0.000374244 0.000130558 ------------------------------------------------------------------- Cartesian Forces: Max 0.033305342 RMS 0.008309491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043006471 RMS 0.006093091 Search for a saddle point. Step number 22 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.12837 -0.03100 0.01300 0.01470 0.01811 Eigenvalues --- 0.02213 0.03232 0.03494 0.03591 0.03804 Eigenvalues --- 0.04308 0.05279 0.07363 0.09284 0.10794 Eigenvalues --- 0.11112 0.11654 0.13536 0.14353 0.16122 Eigenvalues --- 0.16321 0.16807 0.19135 0.22103 0.25903 Eigenvalues --- 0.28559 0.36899 0.38096 0.38563 0.39427 Eigenvalues --- 0.40019 0.40823 0.41208 0.41471 0.45683 Eigenvalues --- 0.47362 0.50623 0.59479 0.66156 0.89838 Eigenvalues --- 1.07853 1.742791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15427 0.00034 0.00038 0.48485 0.12745 R6 R7 R8 R9 R10 1 0.00224 0.08426 0.07296 -0.02144 0.00830 R11 R12 R13 R14 R15 1 0.00006 -0.00022 0.56623 0.18966 0.07912 R16 R17 R18 R19 R20 1 -0.10725 -0.01851 -0.00931 -0.01073 -0.01622 A1 A2 A3 A4 A5 1 0.03324 0.03918 -0.00681 -0.02206 0.04463 A6 A7 A8 A9 A10 1 -0.01884 0.05802 -0.05415 0.00190 0.04182 A11 A12 A13 A14 A15 1 0.05635 -0.02837 0.07969 0.10245 -0.07425 A16 A17 A18 D1 D2 1 0.10381 0.08313 -0.07242 -0.12408 -0.14694 D3 D4 D5 D6 D7 1 0.05446 0.03160 -0.02726 0.01070 -0.04978 D8 D9 D10 D11 D12 1 -0.01182 0.01698 0.21577 -0.01623 0.18256 D13 D14 D15 D16 1 0.29382 0.01056 0.03559 -0.24768 RFO step: Lambda0=9.819325517D-05 Lambda=-3.10203882D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.007 Iteration 1 RMS(Cart)= 0.04281169 RMS(Int)= 0.00106776 Iteration 2 RMS(Cart)= 0.00217040 RMS(Int)= 0.00031015 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00031014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68663 -0.04301 0.00000 -0.00202 -0.00202 2.68460 R2 2.07912 -0.00024 0.00000 0.00136 0.00136 2.08048 R3 2.07334 -0.00082 0.00000 0.00007 0.00007 2.07341 R4 3.97373 0.00189 0.00000 -0.11199 -0.11199 3.86174 R5 4.50169 -0.00159 0.00000 -0.04906 -0.04906 4.45262 R6 2.07970 -0.00132 0.00000 -0.00439 -0.00439 2.07531 R7 2.64113 -0.00596 0.00000 -0.01101 -0.01101 2.63012 R8 4.44755 -0.00159 0.00000 -0.00659 -0.00659 4.44096 R9 2.60296 0.00505 0.00000 -0.00202 -0.00202 2.60094 R10 2.08318 -0.00006 0.00000 -0.00111 -0.00111 2.08207 R11 2.07697 -0.00034 0.00000 -0.00247 -0.00247 2.07450 R12 2.08023 -0.00081 0.00000 0.00182 0.00182 2.08205 R13 4.05784 -0.00318 0.00000 0.07828 0.07828 4.13612 R14 4.55693 0.00036 0.00000 0.12464 0.12464 4.68158 R15 4.50644 0.00121 0.00000 0.09390 0.09390 4.60034 R16 2.61117 0.00395 0.00000 0.00916 0.00916 2.62032 R17 2.07776 0.00139 0.00000 0.00353 0.00353 2.08129 R18 2.07677 0.00044 0.00000 -0.00071 -0.00071 2.07606 R19 2.07812 0.00013 0.00000 -0.00132 -0.00132 2.07681 R20 2.07575 0.00026 0.00000 -0.00038 -0.00038 2.07537 A1 2.09990 -0.00029 0.00000 -0.01654 -0.01730 2.08260 A2 2.09023 -0.00102 0.00000 -0.01927 -0.02003 2.07020 A3 2.02101 0.00025 0.00000 0.01141 0.01055 2.03156 A4 2.08306 0.00090 0.00000 0.00067 -0.00013 2.08293 A5 2.10600 -0.00248 0.00000 -0.01649 -0.01725 2.08875 A6 2.08117 0.00149 0.00000 0.02678 0.02605 2.10722 A7 2.11753 -0.00085 0.00000 -0.00603 -0.00636 2.11117 A8 2.06304 0.00052 0.00000 0.01331 0.01299 2.07604 A9 2.08966 0.00022 0.00000 -0.00011 -0.00045 2.08922 A10 2.09728 0.00005 0.00000 0.00445 0.00445 2.10173 A11 2.11916 0.00073 0.00000 -0.00731 -0.00732 2.11184 A12 2.00156 -0.00021 0.00000 0.00101 0.00101 2.00256 A13 2.08395 0.00023 0.00000 -0.02155 -0.02192 2.06203 A14 2.08784 0.00061 0.00000 -0.00284 -0.00321 2.08463 A15 2.03107 -0.00163 0.00000 0.00627 0.00586 2.03693 A16 2.08286 0.00152 0.00000 0.00062 0.00062 2.08348 A17 2.10261 -0.00048 0.00000 0.00215 0.00215 2.10476 A18 2.01981 -0.00084 0.00000 -0.00237 -0.00237 2.01744 D1 -2.74381 0.00288 0.00000 0.10374 0.10332 -2.64048 D2 0.57135 0.00329 0.00000 0.02827 0.02835 0.59971 D3 -0.01743 0.00004 0.00000 0.03944 0.03936 0.02193 D4 -2.98545 0.00046 0.00000 -0.03603 -0.03561 -3.02107 D5 -0.00561 0.00118 0.00000 -0.03854 -0.03836 -0.04397 D6 2.96322 0.00045 0.00000 0.00891 0.00928 2.97251 D7 -2.97382 0.00165 0.00000 -0.11137 -0.11174 -3.08556 D8 -0.00499 0.00092 0.00000 -0.06392 -0.06410 -0.06909 D9 2.95232 -0.00089 0.00000 0.05348 0.05340 3.00572 D10 -0.58950 0.00071 0.00000 0.04830 0.04822 -0.54128 D11 -0.01392 -0.00018 0.00000 0.00403 0.00410 -0.00981 D12 2.72744 0.00142 0.00000 -0.00115 -0.00107 2.72637 D13 2.70343 -0.00146 0.00000 0.00011 0.00019 2.70362 D14 -0.00691 -0.00178 0.00000 -0.00035 -0.00027 -0.00718 D15 -0.00339 0.00096 0.00000 0.04501 0.04493 0.04154 D16 -2.71373 0.00064 0.00000 0.04455 0.04447 -2.66926 Item Value Threshold Converged? Maximum Force 0.043006 0.000450 NO RMS Force 0.006093 0.000300 NO Maximum Displacement 0.146312 0.001800 NO RMS Displacement 0.043115 0.001200 NO Predicted change in Energy=-1.614084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692617 -0.583551 0.042185 2 6 0 -1.000350 0.612979 0.369717 3 1 0 -1.237287 -1.554897 0.289644 4 1 0 -2.788110 -0.558342 -0.013586 5 1 0 -1.573363 1.526140 0.579125 6 6 0 0.389635 0.644374 0.305979 7 6 0 1.109115 -0.482612 -0.020542 8 1 0 0.906216 1.612650 0.403525 9 1 0 2.191471 -0.420483 -0.193051 10 1 0 0.741232 -1.487002 0.243582 11 6 0 -1.139824 -0.754433 -1.917735 12 6 0 0.243105 -0.728957 -2.015516 13 1 0 -1.649974 -1.725317 -2.018483 14 1 0 0.744201 0.196575 -2.331891 15 1 0 -1.717324 0.137937 -2.195410 16 1 0 0.808840 -1.655436 -2.181965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420632 0.000000 3 H 1.100942 2.182255 0.000000 4 H 1.097201 2.171405 1.868187 0.000000 5 H 2.180211 1.098207 3.112802 2.484347 0.000000 6 C 2.431699 1.391800 2.735678 3.412728 2.169212 7 C 2.804251 2.408830 2.598386 3.897966 3.404463 8 H 3.421666 2.153016 3.826346 4.305256 2.487294 9 H 3.894620 3.401833 3.643661 4.984720 4.308082 10 H 2.603921 2.731105 1.980219 3.658524 3.814310 11 C 2.043543 2.668652 2.350056 2.526080 3.409293 12 C 2.828833 3.006045 2.861381 3.636632 3.888082 13 H 2.356226 3.404869 2.350915 2.583949 4.162380 14 H 3.490404 3.242767 3.723761 4.292046 3.951311 15 H 2.351167 2.705474 3.044933 2.528189 3.105781 16 H 3.514693 3.863930 3.210233 4.340913 4.839518 6 7 8 9 10 6 C 0.000000 7 C 1.376359 0.000000 8 H 1.101784 2.147352 0.000000 9 H 2.151642 1.097777 2.478187 0.000000 10 H 2.161083 1.101771 3.108158 1.852378 0.000000 11 C 3.039870 2.954819 3.895845 3.766110 2.957418 12 C 2.701268 2.188740 3.431414 2.685641 2.434397 13 H 3.895968 3.626108 4.852036 4.448763 3.300242 14 H 2.698999 2.436553 3.084480 2.655181 3.076931 15 H 3.309487 3.619929 3.976456 4.427183 3.825390 16 H 3.413902 2.477384 4.168289 2.718926 2.432328 11 12 13 14 15 11 C 0.000000 12 C 1.386616 0.000000 13 H 1.101371 2.139273 0.000000 14 H 2.150696 1.098999 3.086093 0.000000 15 H 1.098605 2.151080 1.872846 2.466003 0.000000 16 H 2.163080 1.098237 2.465234 1.859194 3.098043 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 -0.164514 1.406286 0.544700 2 6 0 0.918558 1.068729 -0.310405 3 1 0 -0.247060 0.918785 1.528368 4 1 0 -0.613752 2.403284 0.455092 5 1 0 1.294061 1.814841 -1.023409 6 6 0 1.410726 -0.233124 -0.317922 7 6 0 0.897603 -1.188996 0.529059 8 1 0 2.136837 -0.524264 -1.093764 9 1 0 1.200301 -2.239562 0.430070 10 1 0 0.499993 -0.915090 1.519403 11 6 0 -1.599259 0.186408 -0.248692 12 6 0 -1.139722 -1.121703 -0.268035 13 1 0 -2.326699 0.470080 0.528083 14 1 0 -0.769994 -1.549314 -1.210505 15 1 0 -1.624140 0.763876 -1.182954 16 1 0 -1.489900 -1.848233 0.477389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4046658 3.8438865 2.4885673 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 125.1058005968 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= 0.698D+00 DiagD=T ESCF= 9.218517 Diff= 0.488D+01 RMSDP= 0.243D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= 3.575021 Diff=-0.564D+01 RMSDP= 0.649D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.160274 Diff=-0.415D+00 RMSDP= 0.310D-02. It= 4 PL= 0.182D-02 DiagD=F ESCF= 3.094794 Diff=-0.655D-01 RMSDP= 0.481D-03. It= 5 PL= 0.800D-03 DiagD=F ESCF= 3.110276 Diff= 0.155D-01 RMSDP= 0.246D-03. It= 6 PL= 0.365D-03 DiagD=F ESCF= 3.109892 Diff=-0.384D-03 RMSDP= 0.242D-03. It= 7 PL= 0.500D-04 DiagD=F ESCF= 3.109638 Diff=-0.254D-03 RMSDP= 0.424D-04. It= 8 PL= 0.283D-04 DiagD=F ESCF= 3.109732 Diff= 0.936D-04 RMSDP= 0.313D-04. 3-point extrapolation. It= 9 PL= 0.227D-04 DiagD=F ESCF= 3.109727 Diff=-0.491D-05 RMSDP= 0.628D-04. It= 10 PL= 0.849D-04 DiagD=F ESCF= 3.109723 Diff=-0.407D-05 RMSDP= 0.388D-04. It= 11 PL= 0.290D-04 DiagD=F ESCF= 3.109730 Diff= 0.753D-05 RMSDP= 0.291D-04. It= 12 PL= 0.222D-04 DiagD=F ESCF= 3.109726 Diff=-0.421D-05 RMSDP= 0.680D-04. It= 13 PL= 0.702D-05 DiagD=F ESCF= 3.109712 Diff=-0.141D-04 RMSDP= 0.577D-05. It= 14 PL= 0.437D-05 DiagD=F ESCF= 3.109721 Diff= 0.864D-05 RMSDP= 0.440D-05. 3-point extrapolation. It= 15 PL= 0.296D-05 DiagD=F ESCF= 3.109720 Diff=-0.960D-07 RMSDP= 0.105D-04. It= 16 PL= 0.115D-04 DiagD=F ESCF= 3.109720 Diff=-0.505D-07 RMSDP= 0.517D-05. It= 17 PL= 0.353D-05 DiagD=F ESCF= 3.109720 Diff= 0.989D-07 RMSDP= 0.390D-05. It= 18 PL= 0.261D-05 DiagD=F ESCF= 3.109720 Diff=-0.753D-07 RMSDP= 0.101D-04. It= 19 PL= 0.433D-06 DiagD=F ESCF= 3.109720 Diff=-0.299D-06 RMSDP= 0.560D-06. It= 20 PL= 0.280D-06 DiagD=F ESCF= 3.109720 Diff= 0.199D-06 RMSDP= 0.429D-06. 3-point extrapolation. It= 21 PL= 0.249D-06 DiagD=F ESCF= 3.109720 Diff=-0.912D-09 RMSDP= 0.111D-05. It= 22 PL= 0.104D-05 DiagD=F ESCF= 3.109720 Diff=-0.407D-09 RMSDP= 0.494D-06. It= 23 PL= 0.297D-06 DiagD=F ESCF= 3.109720 Diff= 0.805D-09 RMSDP= 0.374D-06. It= 24 PL= 0.235D-06 DiagD=F ESCF= 3.109720 Diff=-0.696D-09 RMSDP= 0.114D-05. It= 25 PL= 0.610D-07 DiagD=F ESCF= 3.109720 Diff=-0.364D-08 RMSDP= 0.242D-07. Energy= 0.114282355223 NIter= 26. Dipole moment= -0.186332 -0.043053 0.075427 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017938165 0.027679651 0.001099596 2 6 -0.014159964 -0.026900963 -0.001074211 3 1 -0.003029785 -0.000484797 0.000631412 4 1 -0.000167420 -0.001095607 -0.000441487 5 1 0.000751825 0.000728126 -0.002675981 6 6 -0.006583380 0.007705405 0.005223732 7 6 0.001362499 -0.008992478 -0.010886327 8 1 -0.000307772 0.000542727 -0.000343112 9 1 -0.000413801 0.000018013 -0.002267320 10 1 0.001755908 0.000330619 -0.001702974 11 6 -0.002317322 -0.002761789 0.008694950 12 6 0.007794113 0.003051921 0.006348921 13 1 -0.002358465 0.000797384 -0.001619822 14 1 0.001066024 -0.000532161 -0.000385829 15 1 -0.001442336 -0.000178484 -0.002585304 16 1 0.000111710 0.000092435 0.001983756 ------------------------------------------------------------------- Cartesian Forces: Max 0.027679651 RMS 0.007358701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030106671 RMS 0.004849060 Search for a saddle point. Step number 23 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.12791 0.00375 0.01286 0.01338 0.01819 Eigenvalues --- 0.02338 0.02808 0.03520 0.03782 0.04309 Eigenvalues --- 0.04785 0.05391 0.07498 0.09454 0.10986 Eigenvalues --- 0.11161 0.11958 0.13544 0.14450 0.16131 Eigenvalues --- 0.16342 0.16914 0.19146 0.21993 0.26036 Eigenvalues --- 0.28833 0.36903 0.38106 0.38572 0.39428 Eigenvalues --- 0.40018 0.40848 0.41206 0.41451 0.45690 Eigenvalues --- 0.47407 0.50756 0.59305 0.66376 0.90019 Eigenvalues --- 1.08202 1.747331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15502 0.00033 0.00063 0.53081 0.15844 R6 R7 R8 R9 R10 1 0.00443 0.08850 0.07650 -0.02022 0.00888 R11 R12 R13 R14 R15 1 0.00118 -0.00099 0.52628 0.14785 0.03540 R16 R17 R18 R19 R20 1 -0.10984 -0.02041 -0.00850 -0.01005 -0.01571 A1 A2 A3 A4 A5 1 0.04473 0.05207 -0.00703 -0.02210 0.05222 A6 A7 A8 A9 A10 1 -0.03097 0.06052 -0.06047 0.00146 0.03978 A11 A12 A13 A14 A15 1 0.06075 -0.02873 0.09245 0.10177 -0.06790 A16 A17 A18 D1 D2 1 0.09893 0.07914 -0.06749 -0.16516 -0.15369 D3 D4 D5 D6 D7 1 0.03639 0.04786 -0.01427 -0.00041 -0.00324 D8 D9 D10 D11 D12 1 0.01063 -0.00432 0.19672 -0.01394 0.18710 D13 D14 D15 D16 1 0.28000 0.00458 0.01454 -0.26088 RFO step: Lambda0=1.125092711D-05 Lambda=-4.68843785D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.04787729 RMS(Int)= 0.00117865 Iteration 2 RMS(Cart)= 0.00323264 RMS(Int)= 0.00026146 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00026142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68460 -0.03011 0.00000 -0.06876 -0.06876 2.61584 R2 2.08048 0.00006 0.00000 0.00082 0.00082 2.08130 R3 2.07341 0.00016 0.00000 0.00316 0.00316 2.07657 R4 3.86174 0.00020 0.00000 0.10728 0.10728 3.96902 R5 4.45262 -0.00135 0.00000 0.05049 0.05049 4.50311 R6 2.07531 -0.00030 0.00000 0.00595 0.00595 2.08126 R7 2.63012 -0.00130 0.00000 0.00758 0.00758 2.63770 R8 4.44096 -0.00150 0.00000 0.02583 0.02583 4.46679 R9 2.60094 0.01086 0.00000 0.01120 0.01120 2.61214 R10 2.08207 0.00030 0.00000 0.00015 0.00015 2.08222 R11 2.07450 -0.00005 0.00000 0.00186 0.00186 2.07636 R12 2.08205 0.00056 0.00000 -0.00172 -0.00172 2.08033 R13 4.13612 -0.00435 0.00000 -0.10764 -0.10764 4.02848 R14 4.68158 -0.00247 0.00000 -0.12510 -0.12510 4.55648 R15 4.60034 -0.00423 0.00000 -0.09548 -0.09548 4.50486 R16 2.62032 0.00626 0.00000 -0.00508 -0.00508 2.61524 R17 2.08129 0.00121 0.00000 -0.00317 -0.00317 2.07812 R18 2.07606 0.00127 0.00000 0.00283 0.00283 2.07889 R19 2.07681 0.00015 0.00000 0.00165 0.00165 2.07846 R20 2.07537 0.00084 0.00000 0.00181 0.00181 2.07718 A1 2.08260 0.00208 0.00000 0.02773 0.02705 2.10965 A2 2.07020 0.00009 0.00000 0.02178 0.02110 2.09130 A3 2.03156 -0.00261 0.00000 -0.02375 -0.02449 2.00707 A4 2.08293 -0.00037 0.00000 0.00491 0.00430 2.08723 A5 2.08875 0.00209 0.00000 0.02264 0.02210 2.11084 A6 2.10722 -0.00205 0.00000 -0.03297 -0.03346 2.07376 A7 2.11117 0.00261 0.00000 0.00363 0.00331 2.11448 A8 2.07604 -0.00209 0.00000 -0.00746 -0.00777 2.06826 A9 2.08922 -0.00081 0.00000 -0.00131 -0.00164 2.08758 A10 2.10173 -0.00054 0.00000 -0.00790 -0.00790 2.09383 A11 2.11184 0.00198 0.00000 0.00502 0.00501 2.11685 A12 2.00256 -0.00144 0.00000 0.00131 0.00131 2.00387 A13 2.06203 0.00152 0.00000 0.03060 0.03047 2.09250 A14 2.08463 -0.00063 0.00000 -0.00329 -0.00341 2.08122 A15 2.03693 -0.00241 0.00000 -0.01626 -0.01640 2.02053 A16 2.08348 0.00208 0.00000 -0.00331 -0.00335 2.08013 A17 2.10476 -0.00182 0.00000 -0.00608 -0.00611 2.09865 A18 2.01744 -0.00035 0.00000 0.00435 0.00432 2.02176 D1 -2.64048 0.00044 0.00000 -0.05903 -0.05946 -2.69994 D2 0.59971 0.00433 0.00000 0.00500 0.00518 0.60488 D3 0.02193 -0.00128 0.00000 -0.00711 -0.00729 0.01463 D4 -3.02107 0.00261 0.00000 0.05691 0.05734 -2.96373 D5 -0.04397 -0.00045 0.00000 0.04174 0.04204 -0.00193 D6 2.97251 -0.00324 0.00000 -0.00565 -0.00525 2.96726 D7 -3.08556 0.00340 0.00000 0.10443 0.10403 -2.98153 D8 -0.06909 0.00061 0.00000 0.05705 0.05675 -0.01234 D9 3.00572 -0.00371 0.00000 -0.05099 -0.05102 2.95470 D10 -0.54128 -0.00403 0.00000 -0.05525 -0.05528 -0.59656 D11 -0.00981 -0.00081 0.00000 -0.00282 -0.00279 -0.01260 D12 2.72637 -0.00113 0.00000 -0.00708 -0.00705 2.71932 D13 2.70362 -0.00240 0.00000 0.00165 0.00168 2.70530 D14 -0.00718 -0.00207 0.00000 0.01389 0.01391 0.00673 D15 0.04154 0.00169 0.00000 -0.01889 -0.01891 0.02264 D16 -2.66926 0.00202 0.00000 -0.00665 -0.00668 -2.67594 Item Value Threshold Converged? Maximum Force 0.030107 0.000450 NO RMS Force 0.004849 0.000300 NO Maximum Displacement 0.160722 0.001800 NO RMS Displacement 0.048480 0.001200 NO Predicted change in Energy=-2.545419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716269 -0.555152 0.080218 2 6 0 -1.014867 0.592917 0.405958 3 1 0 -1.303772 -1.551789 0.302913 4 1 0 -2.809807 -0.517235 -0.021065 5 1 0 -1.560960 1.534295 0.574987 6 6 0 0.378739 0.626886 0.335309 7 6 0 1.101966 -0.483085 -0.059176 8 1 0 0.886969 1.598967 0.439533 9 1 0 2.174651 -0.389839 -0.278101 10 1 0 0.768639 -1.501654 0.192435 11 6 0 -1.110890 -0.770058 -1.919444 12 6 0 0.269653 -0.727837 -2.006440 13 1 0 -1.635164 -1.734228 -1.988990 14 1 0 0.757473 0.196957 -2.347779 15 1 0 -1.695245 0.114373 -2.213619 16 1 0 0.843851 -1.653896 -2.151160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384245 0.000000 3 H 1.101378 2.166530 0.000000 4 H 1.098873 2.153276 1.855642 0.000000 5 H 2.152836 1.101354 3.108711 2.474605 0.000000 6 C 2.418955 1.395809 2.752911 3.406295 2.154825 7 C 2.822600 2.419734 2.657219 3.912108 3.400465 8 H 3.397967 2.151800 3.839958 4.284462 2.452527 9 H 3.910879 3.406871 3.713103 4.992707 4.287755 10 H 2.661433 2.759296 2.075959 3.717518 3.845824 11 C 2.100313 2.697113 2.363722 2.560095 3.425608 12 C 2.885801 3.035465 2.913362 3.670034 3.890006 13 H 2.382943 3.396490 2.322913 2.594915 4.154843 14 H 3.546863 3.298642 3.785897 4.318467 3.963100 15 H 2.389643 2.748473 3.043400 2.539384 3.132177 16 H 3.569383 3.878382 3.262696 4.379329 4.835240 6 7 8 9 10 6 C 0.000000 7 C 1.382285 0.000000 8 H 1.101863 2.151715 0.000000 9 H 2.152975 1.098761 2.475575 0.000000 10 H 2.168667 1.100862 3.112702 1.853215 0.000000 11 C 3.042098 2.905113 3.894675 3.692337 2.920256 12 C 2.707575 2.131780 3.431891 2.594304 2.383869 13 H 3.877245 3.575111 4.834156 4.387392 3.254377 14 H 2.743581 2.412226 3.122740 2.576099 3.055829 15 H 3.325825 3.580918 3.988868 4.356209 3.804125 16 H 3.405998 2.411186 4.158685 2.622445 2.349739 11 12 13 14 15 11 C 0.000000 12 C 1.383926 0.000000 13 H 1.099693 2.154404 0.000000 14 H 2.146944 1.099875 3.095629 0.000000 15 H 1.100103 2.147805 1.863167 2.457773 0.000000 16 H 2.157747 1.099196 2.485612 1.863270 3.094783 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 0.274929 1.429121 0.516167 2 6 0 1.194590 0.783450 -0.292206 3 1 0 0.022759 1.033876 1.512774 4 1 0 0.089225 2.503878 0.382251 5 1 0 1.744207 1.356209 -1.055651 6 6 0 1.298868 -0.608458 -0.290780 7 6 0 0.490469 -1.385237 0.517808 8 1 0 1.920009 -1.089997 -1.063054 9 1 0 0.461326 -2.474942 0.380083 10 1 0 0.172959 -1.036643 1.512578 11 6 0 -1.495393 0.593344 -0.244590 12 6 0 -1.402600 -0.787392 -0.258953 13 1 0 -2.084372 1.094934 0.536969 14 1 0 -1.192201 -1.300912 -1.208560 15 1 0 -1.378418 1.149696 -1.186406 16 1 0 -1.920679 -1.385068 0.504336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3796174 3.8690735 2.4654956 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 125.0955527901 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= 10.747454 Diff= 0.641D+01 RMSDP= 0.243D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 3.848754 Diff=-0.690D+01 RMSDP= 0.894D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.172230 Diff=-0.677D+00 RMSDP= 0.519D-02. It= 4 PL= 0.156D-02 DiagD=F ESCF= 3.012081 Diff=-0.160D+00 RMSDP= 0.107D-02. It= 5 PL= 0.696D-03 DiagD=F ESCF= 3.043292 Diff= 0.312D-01 RMSDP= 0.574D-03. It= 6 PL= 0.359D-03 DiagD=F ESCF= 3.041260 Diff=-0.203D-02 RMSDP= 0.623D-03. It= 7 PL= 0.121D-03 DiagD=F ESCF= 3.039659 Diff=-0.160D-02 RMSDP= 0.115D-03. It= 8 PL= 0.698D-04 DiagD=F ESCF= 3.040271 Diff= 0.612D-03 RMSDP= 0.872D-04. 3-point extrapolation. It= 9 PL= 0.441D-04 DiagD=F ESCF= 3.040234 Diff=-0.377D-04 RMSDP= 0.187D-03. It= 10 PL= 0.154D-03 DiagD=F ESCF= 3.040207 Diff=-0.265D-04 RMSDP= 0.105D-03. It= 11 PL= 0.525D-04 DiagD=F ESCF= 3.040257 Diff= 0.501D-04 RMSDP= 0.798D-04. It= 12 PL= 0.347D-04 DiagD=F ESCF= 3.040226 Diff=-0.315D-04 RMSDP= 0.192D-03. It= 13 PL= 0.751D-05 DiagD=F ESCF= 3.040114 Diff=-0.111D-03 RMSDP= 0.142D-04. It= 14 PL= 0.579D-05 DiagD=F ESCF= 3.040185 Diff= 0.705D-04 RMSDP= 0.105D-04. 3-point extrapolation. It= 15 PL= 0.367D-05 DiagD=F ESCF= 3.040184 Diff=-0.541D-06 RMSDP= 0.255D-04. It= 16 PL= 0.141D-04 DiagD=F ESCF= 3.040184 Diff=-0.274D-06 RMSDP= 0.122D-04. It= 17 PL= 0.415D-05 DiagD=F ESCF= 3.040185 Diff= 0.539D-06 RMSDP= 0.924D-05. It= 18 PL= 0.308D-05 DiagD=F ESCF= 3.040184 Diff=-0.422D-06 RMSDP= 0.272D-04. It= 19 PL= 0.823D-06 DiagD=F ESCF= 3.040182 Diff=-0.211D-05 RMSDP= 0.513D-06. It= 20 PL= 0.436D-06 DiagD=F ESCF= 3.040184 Diff= 0.155D-05 RMSDP= 0.335D-06. It= 21 PL= 0.276D-06 DiagD=F ESCF= 3.040184 Diff=-0.596D-09 RMSDP= 0.582D-06. It= 22 PL= 0.641D-07 DiagD=F ESCF= 3.040184 Diff=-0.113D-08 RMSDP= 0.946D-07. Energy= 0.111726875158 NIter= 23. Dipole moment= -0.211794 -0.010253 0.052829 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000629767 0.000177880 -0.001046721 2 6 -0.000411209 -0.000583707 0.001371575 3 1 -0.000687314 -0.000019360 0.000052800 4 1 -0.000037101 -0.000293041 0.000011378 5 1 0.000258273 0.000297990 -0.000436173 6 6 0.000060412 0.000760262 0.000481799 7 6 -0.000481588 -0.000647036 -0.002621922 8 1 -0.000024601 0.000014002 0.000032838 9 1 -0.000148724 -0.000110122 -0.000260124 10 1 0.000232305 0.000212837 -0.000367588 11 6 -0.000838733 0.000244242 0.000985061 12 6 0.001371853 0.001153919 0.002039976 13 1 -0.000501412 -0.000104136 -0.000420527 14 1 0.001128289 -0.000728827 -0.000202589 15 1 -0.000905940 -0.000532651 -0.000246159 16 1 0.000355725 0.000157747 0.000626374 ------------------------------------------------------------------- Cartesian Forces: Max 0.002621922 RMS 0.000744455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002282866 RMS 0.000673177 Search for a saddle point. Step number 24 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Eigenvalues --- -0.13442 0.00611 0.01241 0.01399 0.01944 Eigenvalues --- 0.02378 0.03426 0.03516 0.03839 0.04319 Eigenvalues --- 0.04714 0.05328 0.07436 0.09495 0.10812 Eigenvalues --- 0.11126 0.11811 0.13544 0.14403 0.16110 Eigenvalues --- 0.16303 0.16879 0.19141 0.21710 0.25919 Eigenvalues --- 0.28695 0.36900 0.38104 0.38570 0.39426 Eigenvalues --- 0.40054 0.40874 0.41249 0.41516 0.45692 Eigenvalues --- 0.47398 0.51370 0.60666 0.66558 0.90438 Eigenvalues --- 1.07836 1.744851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14922 0.00024 -0.00032 0.51541 0.12846 R6 R7 R8 R9 R10 1 0.00311 0.08766 0.06734 -0.02220 0.00938 R11 R12 R13 R14 R15 1 0.00177 -0.00054 0.53506 0.13493 0.04473 R16 R17 R18 R19 R20 1 -0.11191 -0.02166 -0.00906 -0.01033 -0.01742 A1 A2 A3 A4 A5 1 0.03431 0.04640 -0.00514 -0.02389 0.04674 A6 A7 A8 A9 A10 1 -0.02363 0.06218 -0.06050 0.00188 0.04158 A11 A12 A13 A14 A15 1 0.06144 -0.02961 0.09151 0.10069 -0.06820 A16 A17 A18 D1 D2 1 0.10099 0.08356 -0.06449 -0.17646 -0.16868 D3 D4 D5 D6 D7 1 0.02646 0.03423 -0.01157 0.01200 -0.00376 D8 D9 D10 D11 D12 1 0.01981 -0.00467 0.19776 -0.02254 0.17990 D13 D14 D15 D16 1 0.28835 0.00010 0.00474 -0.28351 RFO step: Lambda0=7.312155642D-06 Lambda=-1.96457175D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01470934 RMS(Int)= 0.00011393 Iteration 2 RMS(Cart)= 0.00019098 RMS(Int)= 0.00003249 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61584 0.00027 0.00000 -0.00508 -0.00508 2.61077 R2 2.08130 -0.00032 0.00000 -0.00111 -0.00111 2.08019 R3 2.07657 0.00003 0.00000 -0.00009 -0.00009 2.07647 R4 3.96902 -0.00002 0.00000 0.04444 0.04444 4.01346 R5 4.50311 -0.00017 0.00000 0.01267 0.01267 4.51578 R6 2.08126 0.00006 0.00000 0.00095 0.00095 2.08221 R7 2.63770 0.00025 0.00000 0.00291 0.00291 2.64061 R8 4.46679 0.00020 0.00000 0.01467 0.01467 4.48145 R9 2.61214 0.00064 0.00000 -0.00001 -0.00001 2.61213 R10 2.08222 0.00000 0.00000 -0.00017 -0.00017 2.08205 R11 2.07636 -0.00010 0.00000 0.00050 0.00050 2.07686 R12 2.08033 0.00039 0.00000 0.00007 0.00007 2.08040 R13 4.02848 -0.00037 0.00000 -0.03686 -0.03686 3.99162 R14 4.55648 -0.00109 0.00000 -0.05641 -0.05641 4.50007 R15 4.50486 -0.00165 0.00000 -0.02868 -0.02868 4.47618 R16 2.61524 0.00228 0.00000 -0.00277 -0.00277 2.61247 R17 2.07812 0.00044 0.00000 -0.00037 -0.00037 2.07775 R18 2.07889 0.00012 0.00000 -0.00077 -0.00077 2.07812 R19 2.07846 -0.00005 0.00000 0.00031 0.00031 2.07877 R20 2.07718 0.00048 0.00000 0.00118 0.00118 2.07836 A1 2.10965 0.00064 0.00000 0.00709 0.00702 2.11667 A2 2.09130 0.00002 0.00000 0.00440 0.00433 2.09563 A3 2.00707 -0.00062 0.00000 -0.00388 -0.00396 2.00312 A4 2.08723 0.00006 0.00000 0.00184 0.00182 2.08905 A5 2.11084 0.00037 0.00000 0.00403 0.00401 2.11485 A6 2.07376 -0.00054 0.00000 -0.00743 -0.00744 2.06632 A7 2.11448 0.00008 0.00000 -0.00033 -0.00034 2.11414 A8 2.06826 -0.00020 0.00000 -0.00112 -0.00112 2.06714 A9 2.08758 0.00008 0.00000 0.00064 0.00064 2.08822 A10 2.09383 0.00011 0.00000 -0.00036 -0.00037 2.09346 A11 2.11685 -0.00014 0.00000 -0.00173 -0.00175 2.11511 A12 2.00387 -0.00024 0.00000 -0.00083 -0.00084 2.00302 A13 2.09250 -0.00029 0.00000 0.00535 0.00525 2.09774 A14 2.08122 0.00113 0.00000 0.00969 0.00958 2.09080 A15 2.02053 -0.00098 0.00000 -0.00507 -0.00519 2.01534 A16 2.08013 0.00183 0.00000 0.00822 0.00822 2.08835 A17 2.09865 -0.00087 0.00000 -0.00204 -0.00204 2.09661 A18 2.02176 -0.00096 0.00000 -0.00676 -0.00676 2.01500 D1 -2.69994 -0.00039 0.00000 -0.01573 -0.01575 -2.71570 D2 0.60488 0.00049 0.00000 -0.00387 -0.00387 0.60101 D3 0.01463 -0.00041 0.00000 0.00390 0.00390 0.01853 D4 -2.96373 0.00048 0.00000 0.01576 0.01578 -2.94794 D5 -0.00193 -0.00067 0.00000 0.00722 0.00724 0.00531 D6 2.96726 -0.00093 0.00000 0.00194 0.00195 2.96921 D7 -2.98153 0.00015 0.00000 0.01815 0.01814 -2.96339 D8 -0.01234 -0.00010 0.00000 0.01286 0.01285 0.00051 D9 2.95470 -0.00041 0.00000 -0.00522 -0.00522 2.94948 D10 -0.59656 -0.00124 0.00000 -0.01374 -0.01374 -0.61030 D11 -0.01260 -0.00013 0.00000 0.00030 0.00030 -0.01230 D12 2.71932 -0.00095 0.00000 -0.00822 -0.00822 2.71110 D13 2.70530 -0.00045 0.00000 -0.00199 -0.00197 2.70333 D14 0.00673 -0.00022 0.00000 0.00113 0.00115 0.00788 D15 0.02264 0.00012 0.00000 -0.02492 -0.02494 -0.00230 D16 -2.67594 0.00035 0.00000 -0.02179 -0.02181 -2.69775 Item Value Threshold Converged? Maximum Force 0.002283 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.045684 0.001800 NO RMS Displacement 0.014732 0.001200 NO Predicted change in Energy=-9.556774D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724348 -0.552305 0.091799 2 6 0 -1.018454 0.589732 0.417638 3 1 0 -1.318427 -1.554046 0.300315 4 1 0 -2.816992 -0.511868 -0.017322 5 1 0 -1.557943 1.535886 0.584468 6 6 0 0.376241 0.625057 0.339110 7 6 0 1.097003 -0.479955 -0.073384 8 1 0 0.883398 1.597150 0.447429 9 1 0 2.167507 -0.382545 -0.302276 10 1 0 0.770484 -1.500455 0.179497 11 6 0 -1.102712 -0.769848 -1.927336 12 6 0 0.276937 -0.726900 -2.004246 13 1 0 -1.629925 -1.733060 -1.983610 14 1 0 0.774060 0.188192 -2.358593 15 1 0 -1.693880 0.110570 -2.218388 16 1 0 0.852017 -1.655983 -2.129523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381559 0.000000 3 H 1.100789 2.167840 0.000000 4 H 1.098823 2.153474 1.852761 0.000000 5 H 2.151965 1.101856 3.112200 2.478033 0.000000 6 C 2.420706 1.397351 2.760778 3.408280 2.151948 7 C 2.827109 2.420846 2.669761 3.914526 3.397812 8 H 3.398084 2.152399 3.847040 4.284488 2.445952 9 H 3.915438 3.407924 3.726563 4.994312 4.283185 10 H 2.670369 2.761502 2.093089 3.726396 3.847719 11 C 2.123832 2.711911 2.371483 2.579430 3.439884 12 C 2.903279 3.045830 2.922389 3.683273 3.897233 13 H 2.389648 3.396358 2.312010 2.601293 4.157669 14 H 3.576982 3.328934 3.805744 4.343649 3.989502 15 H 2.403601 2.763047 3.042331 2.548235 3.147381 16 H 3.576316 3.876845 3.259652 4.385432 4.833393 6 7 8 9 10 6 C 0.000000 7 C 1.382281 0.000000 8 H 1.101775 2.152032 0.000000 9 H 2.152968 1.099026 2.475921 0.000000 10 H 2.167649 1.100901 3.111221 1.852971 0.000000 11 C 3.044641 2.891353 3.897027 3.672214 2.912284 12 C 2.707206 2.112277 3.432158 2.567009 2.368693 13 H 3.870458 3.557439 4.828773 4.367066 3.239615 14 H 2.761651 2.402685 3.141795 2.548701 3.048515 15 H 3.330299 3.569144 3.994855 4.338774 3.797150 16 H 3.394651 2.381337 4.150246 2.586695 2.315688 11 12 13 14 15 11 C 0.000000 12 C 1.382459 0.000000 13 H 1.099499 2.156133 0.000000 14 H 2.150836 1.100039 3.100156 0.000000 15 H 1.099694 2.152054 1.859619 2.473138 0.000000 16 H 2.155709 1.099822 2.487422 1.859982 3.100033 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 -0.433072 -1.403352 0.511097 2 6 0 -1.276925 -0.657379 -0.288991 3 1 0 -0.127582 -1.047906 1.507125 4 1 0 -0.354131 -2.489654 0.365738 5 1 0 -1.882507 -1.159226 -1.060683 6 6 0 -1.229981 0.739178 -0.285343 7 6 0 -0.333021 1.421983 0.514620 8 1 0 -1.800424 1.285338 -1.053595 9 1 0 -0.184106 2.501756 0.374001 10 1 0 -0.054811 1.043914 1.510434 11 6 0 1.433593 -0.735268 -0.250407 12 6 0 1.475451 0.646554 -0.253400 13 1 0 1.954335 -1.302532 0.534409 14 1 0 1.336706 1.193216 -1.197856 15 1 0 1.259923 -1.278719 -1.190528 16 1 0 2.036322 1.183523 0.525506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3782346 3.8622151 2.4572337 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 125.0430496032 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= 100.990922 Diff= 0.967D+02 RMSDP= 0.243D+00. It= 2 PL= 0.440D-01 DiagD=T ESCF= 19.986948 Diff=-0.810D+02 RMSDP= 0.457D-01. It= 3 PL= 0.250D-01 DiagD=F ESCF= 6.009515 Diff=-0.140D+02 RMSDP= 0.419D-01. It= 4 PL= 0.646D-02 DiagD=F ESCF= -0.851620 Diff=-0.686D+01 RMSDP= 0.701D-02. It= 5 PL= 0.518D-02 DiagD=F ESCF= 3.111290 Diff= 0.396D+01 RMSDP= 0.329D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050280 Diff=-0.610D-01 RMSDP= 0.173D-02. It= 7 PL= 0.551D-03 DiagD=F ESCF= 3.037235 Diff=-0.130D-01 RMSDP= 0.560D-03. It= 8 PL= 0.240D-03 DiagD=F ESCF= 3.039384 Diff= 0.215D-02 RMSDP= 0.381D-03. It= 9 PL= 0.160D-03 DiagD=F ESCF= 3.038708 Diff=-0.676D-03 RMSDP= 0.706D-03. It= 10 PL= 0.703D-04 DiagD=F ESCF= 3.037145 Diff=-0.156D-02 RMSDP= 0.129D-03. It= 11 PL= 0.360D-04 DiagD=F ESCF= 3.037936 Diff= 0.791D-03 RMSDP= 0.684D-04. It= 12 PL= 0.177D-04 DiagD=F ESCF= 3.037913 Diff=-0.227D-04 RMSDP= 0.102D-03. It= 13 PL= 0.140D-04 DiagD=F ESCF= 3.037878 Diff=-0.354D-04 RMSDP= 0.273D-04. 4-point extrapolation. It= 14 PL= 0.632D-05 DiagD=F ESCF= 3.037890 Diff= 0.118D-04 RMSDP= 0.174D-04. It= 15 PL= 0.868D-05 DiagD=F ESCF= 3.037889 Diff=-0.892D-06 RMSDP= 0.711D-04. It= 16 PL= 0.311D-05 DiagD=F ESCF= 3.037873 Diff=-0.156D-04 RMSDP= 0.515D-05. It= 17 PL= 0.829D-05 DiagD=F ESCF= 3.037887 Diff= 0.138D-04 RMSDP= 0.765D-05. It= 18 PL= 0.260D-05 DiagD=F ESCF= 3.037887 Diff=-0.257D-06 RMSDP= 0.952D-05. 3-point extrapolation. It= 19 PL= 0.127D-05 DiagD=F ESCF= 3.037886 Diff=-0.315D-06 RMSDP= 0.315D-05. It= 20 PL= 0.129D-05 DiagD=F ESCF= 3.037887 Diff= 0.908D-07 RMSDP= 0.172D-05. It= 21 PL= 0.465D-06 DiagD=F ESCF= 3.037886 Diff=-0.479D-07 RMSDP= 0.187D-05. It= 22 PL= 0.319D-06 DiagD=F ESCF= 3.037886 Diff=-0.133D-07 RMSDP= 0.738D-06. 4-point extrapolation. It= 23 PL= 0.178D-06 DiagD=F ESCF= 3.037886 Diff= 0.131D-08 RMSDP= 0.512D-06. It= 24 PL= 0.347D-06 DiagD=F ESCF= 3.037886 Diff=-0.421D-08 RMSDP= 0.212D-05. It= 25 PL= 0.119D-06 DiagD=F ESCF= 3.037886 Diff=-0.120D-07 RMSDP= 0.232D-06. It= 26 PL= 0.279D-06 DiagD=F ESCF= 3.037886 Diff= 0.144D-07 RMSDP= 0.296D-06. It= 27 PL= 0.106D-06 DiagD=F ESCF= 3.037886 Diff=-0.388D-09 RMSDP= 0.397D-06. It= 28 PL= 0.527D-07 DiagD=F ESCF= 3.037886 Diff=-0.539D-09 RMSDP= 0.120D-06. It= 29 PL= 0.362D-07 DiagD=F ESCF= 3.037886 Diff= 0.151D-09 RMSDP= 0.752D-07. Energy= 0.111642457878 NIter= 30. Dipole moment= 0.213480 -0.005420 0.050751 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043732 -0.000142855 -0.000540219 2 6 0.000144683 0.000142488 0.000516974 3 1 -0.000049896 0.000083863 0.000002837 4 1 0.000019803 0.000024771 0.000137947 5 1 -0.000029670 -0.000022242 -0.000109211 6 6 -0.000068493 0.000096953 0.000032143 7 6 0.000251431 0.000145540 0.000066653 8 1 -0.000034487 0.000015015 -0.000056070 9 1 0.000027362 -0.000047453 0.000174700 10 1 0.000033369 0.000021741 -0.000079055 11 6 -0.000718756 0.000337285 0.000525984 12 6 0.000434162 0.000348935 0.000101781 13 1 -0.000101228 -0.000253493 -0.000316568 14 1 0.000376380 -0.000310544 -0.000019887 15 1 -0.000300441 -0.000236868 -0.000086598 16 1 0.000059513 -0.000203135 -0.000351412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718756 RMS 0.000240591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001011126 RMS 0.000270543 Search for a saddle point. Step number 25 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.13681 0.00889 0.01325 0.01480 0.02295 Eigenvalues --- 0.02418 0.03338 0.03535 0.03906 0.04304 Eigenvalues --- 0.04682 0.05303 0.07420 0.09608 0.10767 Eigenvalues --- 0.11121 0.11799 0.13536 0.14370 0.16069 Eigenvalues --- 0.16317 0.16861 0.19100 0.20548 0.25771 Eigenvalues --- 0.28482 0.36899 0.38103 0.38571 0.39424 Eigenvalues --- 0.40023 0.40899 0.41269 0.41537 0.45657 Eigenvalues --- 0.47392 0.51895 0.61257 0.66662 0.90291 Eigenvalues --- 1.07476 1.744061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14827 0.00057 -0.00046 0.51503 0.13718 R6 R7 R8 R9 R10 1 0.00295 0.08753 0.06730 -0.02254 0.00985 R11 R12 R13 R14 R15 1 0.00203 0.00001 0.53329 0.14020 0.04662 R16 R17 R18 R19 R20 1 -0.11208 -0.02258 -0.00861 -0.01041 -0.01792 A1 A2 A3 A4 A5 1 0.03120 0.04563 -0.00485 -0.02487 0.04627 A6 A7 A8 A9 A10 1 -0.02197 0.06377 -0.06179 0.00235 0.04247 A11 A12 A13 A14 A15 1 0.06331 -0.03059 0.09135 0.09180 -0.06823 A16 A17 A18 D1 D2 1 0.09651 0.08051 -0.05635 -0.17807 -0.17193 D3 D4 D5 D6 D7 1 0.02759 0.03373 -0.00762 0.02008 -0.00116 D8 D9 D10 D11 D12 1 0.02654 -0.00521 0.19693 -0.02692 0.17522 D13 D14 D15 D16 1 0.29636 0.00466 0.01357 -0.27814 RFO step: Lambda0=6.186623643D-08 Lambda=-1.90844763D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00667072 RMS(Int)= 0.00002049 Iteration 2 RMS(Cart)= 0.00003391 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61077 0.00022 0.00000 0.00118 0.00118 2.61195 R2 2.08019 -0.00018 0.00000 0.00033 0.00033 2.08052 R3 2.07647 -0.00003 0.00000 0.00011 0.00011 2.07659 R4 4.01346 -0.00049 0.00000 -0.00965 -0.00965 4.00381 R5 4.51578 0.00026 0.00000 -0.00454 -0.00454 4.51124 R6 2.08221 -0.00002 0.00000 -0.00010 -0.00010 2.08211 R7 2.64061 0.00008 0.00000 -0.00017 -0.00017 2.64045 R8 4.48145 0.00018 0.00000 -0.00188 -0.00188 4.47957 R9 2.61213 0.00025 0.00000 0.00005 0.00005 2.61219 R10 2.08205 -0.00001 0.00000 0.00015 0.00015 2.08221 R11 2.07686 -0.00001 0.00000 -0.00024 -0.00024 2.07662 R12 2.08040 0.00017 0.00000 -0.00029 -0.00029 2.08011 R13 3.99162 0.00057 0.00000 0.01256 0.01256 4.00418 R14 4.50007 0.00015 0.00000 0.01487 0.01487 4.51495 R15 4.47618 -0.00048 0.00000 0.00383 0.00383 4.48001 R16 2.61247 0.00101 0.00000 0.00077 0.00077 2.61324 R17 2.07775 0.00017 0.00000 0.00097 0.00097 2.07872 R18 2.07812 -0.00001 0.00000 -0.00001 -0.00001 2.07811 R19 2.07877 -0.00008 0.00000 -0.00059 -0.00059 2.07819 R20 2.07836 0.00017 0.00000 0.00037 0.00037 2.07874 A1 2.11667 0.00008 0.00000 -0.00122 -0.00123 2.11544 A2 2.09563 -0.00010 0.00000 -0.00092 -0.00093 2.09470 A3 2.00312 0.00001 0.00000 0.00003 0.00002 2.00314 A4 2.08905 -0.00017 0.00000 -0.00157 -0.00157 2.08748 A5 2.11485 0.00015 0.00000 0.00059 0.00059 2.11544 A6 2.06632 -0.00001 0.00000 0.00086 0.00086 2.06717 A7 2.11414 0.00026 0.00000 0.00134 0.00134 2.11548 A8 2.06714 -0.00018 0.00000 -0.00149 -0.00149 2.06565 A9 2.08822 -0.00007 0.00000 0.00019 0.00019 2.08841 A10 2.09346 -0.00003 0.00000 0.00022 0.00022 2.09368 A11 2.11511 -0.00009 0.00000 0.00186 0.00186 2.11697 A12 2.00302 -0.00005 0.00000 -0.00064 -0.00064 2.00238 A13 2.09774 -0.00020 0.00000 -0.00293 -0.00294 2.09481 A14 2.09080 0.00047 0.00000 0.00178 0.00178 2.09258 A15 2.01534 -0.00029 0.00000 -0.00110 -0.00110 2.01424 A16 2.08835 0.00065 0.00000 0.00332 0.00332 2.09168 A17 2.09661 -0.00033 0.00000 -0.00208 -0.00208 2.09452 A18 2.01500 -0.00035 0.00000 -0.00042 -0.00042 2.01458 D1 -2.71570 -0.00020 0.00000 0.00841 0.00841 -2.70729 D2 0.60101 -0.00004 0.00000 0.00915 0.00915 0.61016 D3 0.01853 -0.00020 0.00000 0.00234 0.00235 0.02088 D4 -2.94794 -0.00004 0.00000 0.00308 0.00308 -2.94486 D5 0.00531 -0.00033 0.00000 -0.00920 -0.00920 -0.00389 D6 2.96921 -0.00025 0.00000 -0.00890 -0.00890 2.96031 D7 -2.96339 -0.00015 0.00000 -0.00824 -0.00824 -2.97162 D8 0.00051 -0.00008 0.00000 -0.00793 -0.00793 -0.00742 D9 2.94948 0.00019 0.00000 0.00105 0.00105 2.95053 D10 -0.61030 -0.00029 0.00000 0.00493 0.00493 -0.60537 D11 -0.01230 0.00012 0.00000 0.00091 0.00091 -0.01139 D12 2.71110 -0.00036 0.00000 0.00479 0.00479 2.71589 D13 2.70333 -0.00010 0.00000 -0.00530 -0.00530 2.69803 D14 0.00788 0.00005 0.00000 -0.00726 -0.00726 0.00062 D15 -0.00230 0.00003 0.00000 0.00082 0.00082 -0.00148 D16 -2.69775 0.00018 0.00000 -0.00114 -0.00114 -2.69890 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.015898 0.001800 NO RMS Displacement 0.006691 0.001200 NO Predicted change in Energy=-9.524194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723075 -0.553350 0.088075 2 6 0 -1.017918 0.588157 0.419967 3 1 0 -1.317985 -1.555325 0.298010 4 1 0 -2.815694 -0.512146 -0.021603 5 1 0 -1.559864 1.531813 0.592545 6 6 0 0.376500 0.626713 0.339604 7 6 0 1.101091 -0.476782 -0.070333 8 1 0 0.879966 1.601145 0.444919 9 1 0 2.171145 -0.376459 -0.299459 10 1 0 0.777792 -1.498573 0.180796 11 6 0 -1.105431 -0.766792 -1.927352 12 6 0 0.274781 -0.730524 -2.004927 13 1 0 -1.634992 -1.729052 -1.987717 14 1 0 0.779229 0.179921 -2.359925 15 1 0 -1.694184 0.114906 -2.219396 16 1 0 0.843604 -1.664028 -2.127627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382185 0.000000 3 H 1.100966 2.167816 0.000000 4 H 1.098883 2.153520 1.852973 0.000000 5 H 2.151519 1.101806 3.110576 2.476299 0.000000 6 C 2.421575 1.397263 2.763023 3.408456 2.152368 7 C 2.829640 2.421711 2.674109 3.917247 3.399197 8 H 3.397794 2.151449 3.849139 4.282703 2.445275 9 H 3.917450 3.408545 3.731048 4.996416 4.284577 10 H 2.675140 2.763371 2.099818 3.731909 3.849339 11 C 2.118723 2.711725 2.370486 2.573271 3.440927 12 C 2.898875 3.047967 2.919027 3.678627 3.902685 13 H 2.387247 3.398114 2.314136 2.596251 4.158923 14 H 3.576579 3.335295 3.804472 4.343982 4.002006 15 H 2.402462 2.765419 3.044426 2.545834 3.151615 16 H 3.568022 3.876575 3.250846 4.376372 4.836258 6 7 8 9 10 6 C 0.000000 7 C 1.382310 0.000000 8 H 1.101856 2.152245 0.000000 9 H 2.153023 1.098899 2.476319 0.000000 10 H 2.168662 1.100748 3.112628 1.852355 0.000000 11 C 3.045827 2.898511 3.895716 3.679449 2.919987 12 C 2.710952 2.118921 3.435793 2.574913 2.370718 13 H 3.874552 3.568010 4.830419 4.377945 3.252245 14 H 2.765731 2.403557 3.145978 2.548040 3.045096 15 H 3.331390 3.575210 3.991708 4.343773 3.804590 16 H 3.398957 2.389208 4.157002 2.600460 2.315281 11 12 13 14 15 11 C 0.000000 12 C 1.382866 0.000000 13 H 1.100010 2.155130 0.000000 14 H 2.152981 1.099728 3.100190 0.000000 15 H 1.099687 2.153502 1.859397 2.478255 0.000000 16 H 2.154966 1.100020 2.483394 1.859638 3.100548 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 -0.390125 -1.412981 0.511770 2 6 0 -1.259297 -0.692520 -0.285671 3 1 0 -0.095677 -1.049117 1.508278 4 1 0 -0.281049 -2.496754 0.366572 5 1 0 -1.854482 -1.214537 -1.051980 6 6 0 -1.250984 0.704718 -0.287167 7 6 0 -0.376342 1.416626 0.512188 8 1 0 -1.834737 1.230646 -1.059643 9 1 0 -0.258566 2.499612 0.367792 10 1 0 -0.085710 1.050678 1.508813 11 6 0 1.452219 -0.698333 -0.252452 12 6 0 1.459656 0.684512 -0.251320 13 1 0 1.991637 -1.252279 0.529978 14 1 0 1.308445 1.233376 -1.192217 15 1 0 1.293810 -1.244836 -1.193490 16 1 0 2.005568 1.231075 0.531809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3754150 3.8589777 2.4538880 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 124.9987494518 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= 8.808450 Diff= 0.447D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.431587 Diff=-0.538D+01 RMSDP= 0.585D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071898 Diff=-0.360D+00 RMSDP= 0.247D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.025916 Diff=-0.460D-01 RMSDP= 0.263D-03. It= 5 PL= 0.559D-03 DiagD=F ESCF= 3.037879 Diff= 0.120D-01 RMSDP= 0.141D-03. It= 6 PL= 0.245D-03 DiagD=F ESCF= 3.037759 Diff=-0.120D-03 RMSDP= 0.158D-03. It= 7 PL= 0.612D-04 DiagD=F ESCF= 3.037658 Diff=-0.101D-03 RMSDP= 0.426D-04. It= 8 PL= 0.340D-04 DiagD=F ESCF= 3.037687 Diff= 0.280D-04 RMSDP= 0.322D-04. 3-point extrapolation. It= 9 PL= 0.202D-04 DiagD=F ESCF= 3.037681 Diff=-0.511D-05 RMSDP= 0.614D-04. It= 10 PL= 0.656D-04 DiagD=F ESCF= 3.037676 Diff=-0.504D-05 RMSDP= 0.408D-04. It= 11 PL= 0.249D-04 DiagD=F ESCF= 3.037686 Diff= 0.916D-05 RMSDP= 0.307D-04. It= 12 PL= 0.155D-04 DiagD=F ESCF= 3.037681 Diff=-0.467D-05 RMSDP= 0.648D-04. 3-point extrapolation. It= 13 PL= 0.266D-05 DiagD=F ESCF= 3.037668 Diff=-0.132D-04 RMSDP= 0.751D-05. It= 14 PL= 0.204D-05 DiagD=F ESCF= 3.037676 Diff= 0.822D-05 RMSDP= 0.549D-05. It= 15 PL= 0.132D-05 DiagD=F ESCF= 3.037675 Diff=-0.112D-05 RMSDP= 0.117D-04. It= 16 PL= 0.701D-06 DiagD=F ESCF= 3.037674 Diff=-0.430D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.456D-06 DiagD=F ESCF= 3.037675 Diff= 0.241D-06 RMSDP= 0.997D-06. It= 18 PL= 0.422D-06 DiagD=F ESCF= 3.037675 Diff= 0.148D-07 RMSDP= 0.686D-06. It= 19 PL= 0.209D-06 DiagD=F ESCF= 3.037675 Diff=-0.232D-07 RMSDP= 0.520D-06. It= 20 PL= 0.150D-06 DiagD=F ESCF= 3.037675 Diff=-0.134D-08 RMSDP= 0.394D-06. 3-point extrapolation. It= 21 PL= 0.123D-06 DiagD=F ESCF= 3.037675 Diff=-0.765D-09 RMSDP= 0.115D-05. It= 22 PL= 0.542D-06 DiagD=F ESCF= 3.037675 Diff=-0.252D-09 RMSDP= 0.445D-06. It= 23 PL= 0.134D-06 DiagD=F ESCF= 3.037675 Diff= 0.531D-09 RMSDP= 0.336D-06. It= 24 PL= 0.990D-07 DiagD=F ESCF= 3.037675 Diff=-0.562D-09 RMSDP= 0.849D-06. It= 25 PL= 0.481D-07 DiagD=F ESCF= 3.037675 Diff=-0.214D-08 RMSDP= 0.493D-07. Energy= 0.111634670419 NIter= 26. Dipole moment= 0.213980 -0.001266 0.050181 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271862 -0.000051895 -0.000175843 2 6 -0.000070940 -0.000132530 0.000156863 3 1 -0.000015575 0.000129447 -0.000147946 4 1 -0.000004161 0.000002721 0.000220310 5 1 0.000054341 0.000095249 -0.000237997 6 6 -0.000022534 -0.000288988 0.000043642 7 6 -0.000197362 0.000351948 -0.000242877 8 1 0.000066357 -0.000060384 0.000054424 9 1 0.000016811 -0.000009862 0.000039354 10 1 -0.000114396 0.000092620 -0.000005023 11 6 -0.000279561 0.000072818 0.000443055 12 6 0.000206790 0.000172884 0.000283163 13 1 -0.000084309 -0.000052527 -0.000231773 14 1 0.000225564 -0.000170483 0.000007772 15 1 -0.000148607 -0.000148055 -0.000059687 16 1 0.000095720 -0.000002961 -0.000147436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443055 RMS 0.000165067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000447375 RMS 0.000146734 Search for a saddle point. Step number 26 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.13817 0.01163 0.01291 0.01545 0.02377 Eigenvalues --- 0.02558 0.03347 0.03518 0.03944 0.04313 Eigenvalues --- 0.04793 0.05276 0.07418 0.09691 0.10726 Eigenvalues --- 0.11128 0.11786 0.13552 0.14369 0.16076 Eigenvalues --- 0.16440 0.16837 0.19035 0.19886 0.25754 Eigenvalues --- 0.28496 0.36897 0.38105 0.38571 0.39419 Eigenvalues --- 0.40015 0.40921 0.41285 0.41561 0.45652 Eigenvalues --- 0.47400 0.52268 0.61620 0.66856 0.90155 Eigenvalues --- 1.07296 1.742761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14738 0.00011 -0.00104 0.51841 0.14265 R6 R7 R8 R9 R10 1 0.00263 0.08754 0.06242 -0.02443 0.00993 R11 R12 R13 R14 R15 1 0.00221 0.00137 0.52244 0.12978 0.04343 R16 R17 R18 R19 R20 1 -0.11183 -0.02393 -0.00864 -0.01022 -0.01864 A1 A2 A3 A4 A5 1 0.03057 0.04606 -0.00147 -0.02350 0.04407 A6 A7 A8 A9 A10 1 -0.02082 0.06285 -0.05985 0.00181 0.04404 A11 A12 A13 A14 A15 1 0.05969 -0.03092 0.09468 0.08578 -0.06238 A16 A17 A18 D1 D2 1 0.09046 0.08005 -0.05031 -0.19446 -0.19059 D3 D4 D5 D6 D7 1 0.01734 0.02121 0.00716 0.03797 0.01135 D8 D9 D10 D11 D12 1 0.04216 -0.00504 0.19291 -0.03020 0.16776 D13 D14 D15 D16 1 0.30446 0.01059 0.01705 -0.27682 RFO step: Lambda0=3.541741129D-07 Lambda=-5.60404990D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00243983 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61195 -0.00010 0.00000 -0.00042 -0.00042 2.61153 R2 2.08052 -0.00016 0.00000 -0.00011 -0.00011 2.08041 R3 2.07659 -0.00002 0.00000 0.00006 0.00006 2.07665 R4 4.00381 -0.00027 0.00000 0.00016 0.00016 4.00396 R5 4.51124 0.00019 0.00000 0.00279 0.00279 4.51403 R6 2.08211 0.00002 0.00000 0.00003 0.00003 2.08214 R7 2.64045 -0.00017 0.00000 0.00014 0.00014 2.64059 R8 4.47957 0.00001 0.00000 0.00100 0.00100 4.48056 R9 2.61219 -0.00041 0.00000 -0.00036 -0.00036 2.61182 R10 2.08221 -0.00002 0.00000 -0.00006 -0.00006 2.08215 R11 2.07662 0.00001 0.00000 -0.00001 -0.00001 2.07661 R12 2.08011 0.00001 0.00000 0.00007 0.00007 2.08019 R13 4.00418 -0.00016 0.00000 0.00011 0.00011 4.00429 R14 4.51495 0.00007 0.00000 0.00129 0.00129 4.51624 R15 4.48001 -0.00014 0.00000 -0.00030 -0.00030 4.47971 R16 2.61324 0.00045 0.00000 -0.00016 -0.00016 2.61308 R17 2.07872 0.00001 0.00000 0.00013 0.00013 2.07884 R18 2.07811 -0.00002 0.00000 0.00004 0.00004 2.07815 R19 2.07819 -0.00004 0.00000 0.00000 0.00000 2.07819 R20 2.07874 0.00004 0.00000 0.00012 0.00012 2.07886 A1 2.11544 0.00005 0.00000 0.00023 0.00023 2.11567 A2 2.09470 -0.00009 0.00000 -0.00014 -0.00014 2.09456 A3 2.00314 0.00001 0.00000 -0.00048 -0.00048 2.00266 A4 2.08748 0.00013 0.00000 0.00092 0.00092 2.08840 A5 2.11544 -0.00015 0.00000 -0.00062 -0.00062 2.11482 A6 2.06717 0.00001 0.00000 -0.00037 -0.00037 2.06681 A7 2.11548 -0.00016 0.00000 -0.00061 -0.00061 2.11487 A8 2.06565 0.00016 0.00000 0.00090 0.00090 2.06655 A9 2.08841 0.00000 0.00000 -0.00025 -0.00025 2.08816 A10 2.09368 0.00008 0.00000 0.00065 0.00065 2.09433 A11 2.11697 -0.00022 0.00000 -0.00111 -0.00111 2.11586 A12 2.00238 0.00009 0.00000 0.00050 0.00050 2.00289 A13 2.09481 0.00000 0.00000 0.00065 0.00065 2.09545 A14 2.09258 0.00019 0.00000 0.00016 0.00016 2.09274 A15 2.01424 -0.00021 0.00000 -0.00132 -0.00132 2.01292 A16 2.09168 0.00033 0.00000 0.00057 0.00057 2.09224 A17 2.09452 -0.00003 0.00000 0.00054 0.00054 2.09506 A18 2.01458 -0.00027 0.00000 -0.00148 -0.00148 2.01310 D1 -2.70729 -0.00014 0.00000 -0.00362 -0.00362 -2.71090 D2 0.61016 -0.00009 0.00000 -0.00308 -0.00308 0.60707 D3 0.02088 -0.00022 0.00000 -0.00486 -0.00486 0.01602 D4 -2.94486 -0.00017 0.00000 -0.00433 -0.00433 -2.94919 D5 -0.00389 0.00001 0.00000 0.00150 0.00150 -0.00240 D6 2.96031 0.00002 0.00000 0.00176 0.00176 2.96207 D7 -2.97162 0.00005 0.00000 0.00190 0.00190 -2.96973 D8 -0.00742 0.00006 0.00000 0.00217 0.00217 -0.00526 D9 2.95053 0.00007 0.00000 0.00082 0.00082 2.95135 D10 -0.60537 -0.00006 0.00000 0.00105 0.00105 -0.60431 D11 -0.01139 0.00004 0.00000 0.00044 0.00044 -0.01095 D12 2.71589 -0.00008 0.00000 0.00067 0.00067 2.71656 D13 2.69803 -0.00003 0.00000 -0.00380 -0.00380 2.69424 D14 0.00062 -0.00002 0.00000 -0.00247 -0.00247 -0.00185 D15 -0.00148 0.00006 0.00000 -0.00216 -0.00216 -0.00365 D16 -2.69890 0.00007 0.00000 -0.00084 -0.00084 -2.69974 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.007286 0.001800 NO RMS Displacement 0.002440 0.001200 NO Predicted change in Energy=-2.624974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722008 -0.554526 0.088804 2 6 0 -1.018335 0.588175 0.418812 3 1 0 -1.315041 -1.555748 0.298394 4 1 0 -2.815043 -0.515359 -0.017747 5 1 0 -1.560427 1.532249 0.588728 6 6 0 0.376186 0.627113 0.339136 7 6 0 1.100510 -0.476689 -0.069794 8 1 0 0.880182 1.601256 0.444250 9 1 0 2.170864 -0.377661 -0.298053 10 1 0 0.775343 -1.497850 0.181659 11 6 0 -1.105479 -0.765731 -1.927287 12 6 0 0.274688 -0.730442 -2.004656 13 1 0 -1.636538 -1.727052 -1.990586 14 1 0 0.780354 0.179141 -2.360139 15 1 0 -1.693664 0.116787 -2.218078 16 1 0 0.843374 -1.664038 -2.127867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381964 0.000000 3 H 1.100906 2.167703 0.000000 4 H 1.098915 2.153260 1.852663 0.000000 5 H 2.151898 1.101822 3.111308 2.476807 0.000000 6 C 2.421023 1.397339 2.761665 3.408306 2.152218 7 C 2.828041 2.421193 2.671107 3.916089 3.398540 8 H 3.397813 2.152057 3.847980 4.283479 2.445856 9 H 3.916042 3.408479 3.727623 4.995678 4.284469 10 H 2.671188 2.761345 2.094442 3.727724 3.847471 11 C 2.118806 2.710135 2.371012 2.575196 3.437736 12 C 2.898330 3.046942 2.917603 3.679742 3.900392 13 H 2.388721 3.398183 2.317787 2.597916 4.157127 14 H 3.577346 3.335441 3.803725 4.346954 4.000748 15 H 2.402743 2.762511 3.045220 2.549226 3.146339 16 H 3.567328 3.876080 3.249189 4.376767 4.834709 6 7 8 9 10 6 C 0.000000 7 C 1.382117 0.000000 8 H 1.101824 2.151893 0.000000 9 H 2.153241 1.098894 2.476487 0.000000 10 H 2.167855 1.100787 3.111978 1.852680 0.000000 11 C 3.044999 2.898312 3.894826 3.679595 2.919100 12 C 2.710464 2.118977 3.435197 2.575351 2.370559 13 H 3.875662 3.569913 4.831143 4.379707 3.253976 14 H 2.765884 2.403808 3.145946 2.548675 3.045171 15 H 3.329273 3.574178 3.989527 4.343450 3.802867 16 H 3.399079 2.389892 4.156836 2.601003 2.316497 11 12 13 14 15 11 C 0.000000 12 C 1.382784 0.000000 13 H 1.100077 2.155508 0.000000 14 H 2.153256 1.099730 3.100243 0.000000 15 H 1.099710 2.153545 1.858698 2.478878 0.000000 16 H 2.155276 1.100085 2.484508 1.858825 3.100974 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 -0.389462 -1.412267 0.512935 2 6 0 -1.257766 -0.693562 -0.286651 3 1 0 -0.095616 -1.046465 1.508845 4 1 0 -0.281402 -2.496589 0.370871 5 1 0 -1.850315 -1.215818 -1.054860 6 6 0 -1.251098 0.703760 -0.287920 7 6 0 -0.377815 1.415750 0.512514 8 1 0 -1.834677 1.229982 -1.060281 9 1 0 -0.260799 2.499046 0.369883 10 1 0 -0.087744 1.047962 1.508668 11 6 0 1.452159 -0.697384 -0.253039 12 6 0 1.459049 0.685381 -0.250739 13 1 0 1.993864 -1.252435 0.527117 14 1 0 1.308547 1.235515 -1.191009 15 1 0 1.292813 -1.243312 -1.194279 16 1 0 2.004922 1.232043 0.532440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762873 3.8598247 2.4554745 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 125.0122866906 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= 8.788338 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427537 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070944 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.026021 Diff=-0.449D-01 RMSDP= 0.249D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037785 Diff= 0.118D-01 RMSDP= 0.136D-03. It= 6 PL= 0.236D-03 DiagD=F ESCF= 3.037676 Diff=-0.110D-03 RMSDP= 0.158D-03. It= 7 PL= 0.598D-04 DiagD=F ESCF= 3.037577 Diff=-0.988D-04 RMSDP= 0.444D-04. It= 8 PL= 0.336D-04 DiagD=F ESCF= 3.037603 Diff= 0.260D-04 RMSDP= 0.336D-04. 3-point extrapolation. It= 9 PL= 0.201D-04 DiagD=F ESCF= 3.037597 Diff=-0.556D-05 RMSDP= 0.647D-04. It= 10 PL= 0.659D-04 DiagD=F ESCF= 3.037592 Diff=-0.535D-05 RMSDP= 0.424D-04. It= 11 PL= 0.247D-04 DiagD=F ESCF= 3.037602 Diff= 0.974D-05 RMSDP= 0.320D-04. It= 12 PL= 0.156D-04 DiagD=F ESCF= 3.037597 Diff=-0.506D-05 RMSDP= 0.681D-04. 3-point extrapolation. It= 13 PL= 0.269D-05 DiagD=F ESCF= 3.037582 Diff=-0.145D-04 RMSDP= 0.764D-05. It= 14 PL= 0.196D-05 DiagD=F ESCF= 3.037591 Diff= 0.911D-05 RMSDP= 0.559D-05. It= 15 PL= 0.132D-05 DiagD=F ESCF= 3.037590 Diff=-0.120D-05 RMSDP= 0.120D-04. It= 16 PL= 0.692D-06 DiagD=F ESCF= 3.037590 Diff=-0.452D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.458D-06 DiagD=F ESCF= 3.037590 Diff= 0.256D-06 RMSDP= 0.100D-05. It= 18 PL= 0.428D-06 DiagD=F ESCF= 3.037590 Diff= 0.156D-07 RMSDP= 0.689D-06. It= 19 PL= 0.211D-06 DiagD=F ESCF= 3.037590 Diff=-0.240D-07 RMSDP= 0.522D-06. It= 20 PL= 0.152D-06 DiagD=F ESCF= 3.037590 Diff=-0.135D-08 RMSDP= 0.395D-06. 3-point extrapolation. It= 21 PL= 0.115D-06 DiagD=F ESCF= 3.037590 Diff=-0.764D-09 RMSDP= 0.114D-05. It= 22 PL= 0.500D-06 DiagD=F ESCF= 3.037590 Diff=-0.269D-09 RMSDP= 0.447D-06. It= 23 PL= 0.130D-06 DiagD=F ESCF= 3.037590 Diff= 0.548D-09 RMSDP= 0.338D-06. It= 24 PL= 0.100D-06 DiagD=F ESCF= 3.037590 Diff=-0.568D-09 RMSDP= 0.847D-06. It= 25 PL= 0.360D-07 DiagD=F ESCF= 3.037590 Diff=-0.213D-08 RMSDP= 0.508D-07. Energy= 0.111631554067 NIter= 26. Dipole moment= 0.213909 -0.001192 0.050505 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014516 -0.000110219 -0.000138589 2 6 0.000079709 0.000079592 0.000238105 3 1 -0.000025509 0.000078944 -0.000146812 4 1 0.000019853 0.000008470 0.000079112 5 1 0.000010695 0.000024648 -0.000169680 6 6 0.000036516 -0.000096649 0.000043795 7 6 -0.000101595 0.000160875 -0.000229080 8 1 0.000000446 -0.000016131 0.000047758 9 1 -0.000013176 -0.000007764 0.000034538 10 1 0.000011116 0.000034485 -0.000046488 11 6 -0.000397878 0.000040634 0.000290709 12 6 0.000322456 0.000081970 0.000136190 13 1 0.000002041 -0.000052730 -0.000081773 14 1 0.000167356 -0.000094851 0.000081381 15 1 -0.000112092 -0.000102956 -0.000048241 16 1 0.000014579 -0.000028317 -0.000090925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397878 RMS 0.000123821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000463027 RMS 0.000107411 Search for a saddle point. Step number 27 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.13521 0.01132 0.01389 0.01659 0.02242 Eigenvalues --- 0.02523 0.02921 0.03519 0.03919 0.04320 Eigenvalues --- 0.05052 0.05264 0.08040 0.09753 0.10680 Eigenvalues --- 0.11134 0.11749 0.13579 0.14375 0.15959 Eigenvalues --- 0.16328 0.16897 0.18472 0.19208 0.25664 Eigenvalues --- 0.28382 0.36896 0.38105 0.38574 0.39402 Eigenvalues --- 0.40008 0.40929 0.41295 0.41576 0.45614 Eigenvalues --- 0.47409 0.52478 0.61789 0.66721 0.89482 Eigenvalues --- 1.07014 1.739531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14602 -0.00207 -0.00197 0.52470 0.13533 R6 R7 R8 R9 R10 1 0.00236 0.08669 0.05593 -0.02741 0.01012 R11 R12 R13 R14 R15 1 0.00235 0.00217 0.51570 0.11878 0.04275 R16 R17 R18 R19 R20 1 -0.10755 -0.02483 -0.00976 -0.01166 -0.01873 A1 A2 A3 A4 A5 1 0.03113 0.04358 0.00525 -0.02695 0.04624 A6 A7 A8 A9 A10 1 -0.01768 0.06477 -0.06181 0.00240 0.04301 A11 A12 A13 A14 A15 1 0.06055 -0.03352 0.09214 0.08678 -0.05556 A16 A17 A18 D1 D2 1 0.09317 0.07204 -0.03945 -0.17370 -0.18247 D3 D4 D5 D6 D7 1 0.05251 0.04374 0.01017 0.04466 0.00252 D8 D9 D10 D11 D12 1 0.03702 -0.00587 0.18369 -0.03449 0.15507 D13 D14 D15 D16 1 0.34387 0.03371 0.04215 -0.26801 RFO step: Lambda0=1.148487253D-07 Lambda=-2.90526157D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152715 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61153 0.00014 0.00000 0.00007 0.00007 2.61161 R2 2.08041 -0.00008 0.00000 -0.00009 -0.00009 2.08032 R3 2.07665 -0.00003 0.00000 -0.00005 -0.00005 2.07660 R4 4.00396 -0.00016 0.00000 -0.00026 -0.00026 4.00370 R5 4.51403 0.00013 0.00000 0.00182 0.00182 4.51585 R6 2.08214 -0.00001 0.00000 0.00001 0.00001 2.08216 R7 2.64059 -0.00002 0.00000 0.00015 0.00015 2.64073 R8 4.48056 -0.00007 0.00000 -0.00186 -0.00186 4.47871 R9 2.61182 -0.00010 0.00000 -0.00027 -0.00027 2.61155 R10 2.08215 -0.00001 0.00000 0.00001 0.00001 2.08215 R11 2.07661 -0.00002 0.00000 -0.00004 -0.00004 2.07656 R12 2.08019 0.00005 0.00000 0.00002 0.00002 2.08021 R13 4.00429 0.00000 0.00000 0.00087 0.00087 4.00516 R14 4.51624 0.00003 0.00000 0.00145 0.00145 4.51769 R15 4.47971 -0.00022 0.00000 -0.00205 -0.00205 4.47765 R16 2.61308 0.00046 0.00000 0.00013 0.00013 2.61321 R17 2.07884 -0.00001 0.00000 0.00014 0.00014 2.07898 R18 2.07815 -0.00001 0.00000 -0.00003 -0.00003 2.07812 R19 2.07819 -0.00003 0.00000 -0.00013 -0.00013 2.07806 R20 2.07886 0.00003 0.00000 0.00012 0.00012 2.07898 A1 2.11567 0.00006 0.00000 0.00029 0.00029 2.11596 A2 2.09456 -0.00006 0.00000 -0.00013 -0.00013 2.09442 A3 2.00266 -0.00001 0.00000 -0.00027 -0.00027 2.00239 A4 2.08840 -0.00004 0.00000 -0.00029 -0.00029 2.08810 A5 2.11482 0.00006 0.00000 0.00025 0.00025 2.11507 A6 2.06681 -0.00003 0.00000 -0.00038 -0.00038 2.06642 A7 2.11487 0.00004 0.00000 0.00013 0.00013 2.11501 A8 2.06655 -0.00003 0.00000 -0.00020 -0.00020 2.06635 A9 2.08816 -0.00002 0.00000 0.00005 0.00005 2.08822 A10 2.09433 -0.00001 0.00000 0.00010 0.00010 2.09444 A11 2.11586 -0.00004 0.00000 0.00022 0.00022 2.11608 A12 2.00289 -0.00001 0.00000 -0.00020 -0.00020 2.00269 A13 2.09545 -0.00007 0.00000 -0.00073 -0.00073 2.09472 A14 2.09274 0.00018 0.00000 0.00060 0.00060 2.09334 A15 2.01292 -0.00011 0.00000 -0.00028 -0.00028 2.01264 A16 2.09224 0.00029 0.00000 0.00103 0.00103 2.09327 A17 2.09506 -0.00012 0.00000 -0.00071 -0.00071 2.09435 A18 2.01310 -0.00014 0.00000 -0.00024 -0.00024 2.01285 D1 -2.71090 -0.00010 0.00000 -0.00429 -0.00429 -2.71519 D2 0.60707 -0.00001 0.00000 -0.00142 -0.00142 0.60565 D3 0.01602 -0.00011 0.00000 -0.00468 -0.00468 0.01134 D4 -2.94919 -0.00002 0.00000 -0.00181 -0.00181 -2.95100 D5 -0.00240 -0.00004 0.00000 0.00113 0.00113 -0.00126 D6 2.96207 -0.00005 0.00000 0.00106 0.00106 2.96314 D7 -2.96973 0.00005 0.00000 0.00395 0.00395 -2.96577 D8 -0.00526 0.00004 0.00000 0.00389 0.00389 -0.00137 D9 2.95135 0.00002 0.00000 -0.00084 -0.00084 2.95052 D10 -0.60431 -0.00015 0.00000 -0.00052 -0.00052 -0.60483 D11 -0.01095 0.00003 0.00000 -0.00074 -0.00074 -0.01170 D12 2.71656 -0.00013 0.00000 -0.00043 -0.00043 2.71614 D13 2.69424 0.00007 0.00000 -0.00180 -0.00180 2.69244 D14 -0.00185 0.00003 0.00000 -0.00192 -0.00192 -0.00377 D15 -0.00365 0.00008 0.00000 -0.00069 -0.00069 -0.00433 D16 -2.69974 0.00004 0.00000 -0.00081 -0.00081 -2.70054 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.004540 0.001800 NO RMS Displacement 0.001527 0.001200 NO Predicted change in Energy=-1.395214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721933 -0.554678 0.088872 2 6 0 -1.018300 0.587988 0.419245 3 1 0 -1.314783 -1.556041 0.297173 4 1 0 -2.815075 -0.515679 -0.016351 5 1 0 -1.560440 1.532547 0.586337 6 6 0 0.376325 0.627195 0.340169 7 6 0 1.101028 -0.475801 -0.069775 8 1 0 0.879964 1.601379 0.446653 9 1 0 2.171263 -0.376169 -0.298218 10 1 0 0.776458 -1.497440 0.180556 11 6 0 -1.105973 -0.765374 -1.927300 12 6 0 0.274290 -0.730970 -2.004564 13 1 0 -1.637052 -1.726680 -1.991945 14 1 0 0.781519 0.177558 -2.360301 15 1 0 -1.694110 0.117241 -2.217830 16 1 0 0.841784 -1.665452 -2.127143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382003 0.000000 3 H 1.100858 2.167871 0.000000 4 H 1.098887 2.153189 1.852438 0.000000 5 H 2.151758 1.101829 3.111807 2.476403 0.000000 6 C 2.421293 1.397416 2.761923 3.408563 2.152051 7 C 2.828514 2.421227 2.671650 3.916670 3.398140 8 H 3.398008 2.152004 3.848190 4.283646 2.445368 9 H 3.916462 3.408470 3.728151 4.996246 4.283835 10 H 2.671921 2.761728 2.095310 3.728503 3.847932 11 C 2.118666 2.710268 2.370029 2.575869 3.435893 12 C 2.898009 3.047178 2.916143 3.680152 3.899040 13 H 2.389685 3.399174 2.317982 2.599468 4.156438 14 H 3.577973 3.336717 3.802897 4.348583 4.000431 15 H 2.402732 2.762695 3.044503 2.550227 3.143933 16 H 3.566116 3.875822 3.246546 4.376076 4.833307 6 7 8 9 10 6 C 0.000000 7 C 1.381972 0.000000 8 H 1.101828 2.151800 0.000000 9 H 2.153155 1.098870 2.476486 0.000000 10 H 2.167869 1.100798 3.111945 1.852553 0.000000 11 C 3.045960 2.899156 3.896296 3.680444 2.919337 12 C 2.711604 2.119437 3.437318 2.576044 2.369472 13 H 3.877264 3.571627 4.833023 4.381308 3.255357 14 H 2.767471 2.403222 3.148960 2.547585 3.043288 15 H 3.330182 3.574721 3.990989 4.343900 3.803045 16 H 3.400075 2.390656 4.159094 2.602831 2.314728 11 12 13 14 15 11 C 0.000000 12 C 1.382853 0.000000 13 H 1.100151 2.155187 0.000000 14 H 2.153890 1.099661 3.100210 0.000000 15 H 1.099691 2.153960 1.858581 2.480459 0.000000 16 H 2.154957 1.100151 2.483276 1.858678 3.101125 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 -0.382922 -1.413886 0.513137 2 6 0 -1.254779 -0.699161 -0.286216 3 1 0 -0.089469 -1.046485 1.508522 4 1 0 -0.271097 -2.497905 0.371897 5 1 0 -1.842807 -1.223966 -1.056171 6 6 0 -1.255016 0.698254 -0.287474 7 6 0 -0.384400 1.414628 0.511704 8 1 0 -1.842189 1.221400 -1.059207 9 1 0 -0.272368 2.498339 0.368403 10 1 0 -0.091438 1.048824 1.507754 11 6 0 1.455280 -0.691355 -0.253485 12 6 0 1.456326 0.691493 -0.250409 13 1 0 2.000674 -1.243893 0.525989 14 1 0 1.303991 1.242459 -1.189816 15 1 0 1.298043 -1.237988 -1.194650 16 1 0 1.999721 1.239371 0.533737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761172 3.8589230 2.4546171 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 125.0049175413 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= 8.788891 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.427680 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070944 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.025966 Diff=-0.450D-01 RMSDP= 0.250D-03. It= 5 PL= 0.546D-03 DiagD=F ESCF= 3.037742 Diff= 0.118D-01 RMSDP= 0.137D-03. It= 6 PL= 0.236D-03 DiagD=F ESCF= 3.037631 Diff=-0.111D-03 RMSDP= 0.159D-03. It= 7 PL= 0.596D-04 DiagD=F ESCF= 3.037531 Diff=-0.999D-04 RMSDP= 0.446D-04. It= 8 PL= 0.334D-04 DiagD=F ESCF= 3.037557 Diff= 0.263D-04 RMSDP= 0.337D-04. 3-point extrapolation. It= 9 PL= 0.200D-04 DiagD=F ESCF= 3.037552 Diff=-0.563D-05 RMSDP= 0.651D-04. It= 10 PL= 0.655D-04 DiagD=F ESCF= 3.037546 Diff=-0.539D-05 RMSDP= 0.427D-04. It= 11 PL= 0.246D-04 DiagD=F ESCF= 3.037556 Diff= 0.983D-05 RMSDP= 0.322D-04. It= 12 PL= 0.155D-04 DiagD=F ESCF= 3.037551 Diff=-0.511D-05 RMSDP= 0.685D-04. 3-point extrapolation. It= 13 PL= 0.270D-05 DiagD=F ESCF= 3.037536 Diff=-0.147D-04 RMSDP= 0.766D-05. It= 14 PL= 0.196D-05 DiagD=F ESCF= 3.037546 Diff= 0.923D-05 RMSDP= 0.561D-05. It= 15 PL= 0.132D-05 DiagD=F ESCF= 3.037544 Diff=-0.121D-05 RMSDP= 0.121D-04. It= 16 PL= 0.698D-06 DiagD=F ESCF= 3.037544 Diff=-0.456D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.460D-06 DiagD=F ESCF= 3.037544 Diff= 0.258D-06 RMSDP= 0.996D-06. It= 18 PL= 0.424D-06 DiagD=F ESCF= 3.037544 Diff= 0.156D-07 RMSDP= 0.687D-06. It= 19 PL= 0.212D-06 DiagD=F ESCF= 3.037544 Diff=-0.240D-07 RMSDP= 0.520D-06. It= 20 PL= 0.152D-06 DiagD=F ESCF= 3.037544 Diff=-0.134D-08 RMSDP= 0.394D-06. 3-point extrapolation. It= 21 PL= 0.122D-06 DiagD=F ESCF= 3.037544 Diff=-0.763D-09 RMSDP= 0.113D-05. It= 22 PL= 0.525D-06 DiagD=F ESCF= 3.037544 Diff=-0.270D-09 RMSDP= 0.446D-06. It= 23 PL= 0.136D-06 DiagD=F ESCF= 3.037544 Diff= 0.547D-09 RMSDP= 0.337D-06. It= 24 PL= 0.101D-06 DiagD=F ESCF= 3.037544 Diff=-0.565D-09 RMSDP= 0.978D-06. It= 25 PL= 0.336D-07 DiagD=F ESCF= 3.037544 Diff=-0.273D-08 RMSDP= 0.226D-07. Energy= 0.111629877949 NIter= 26. Dipole moment= 0.214695 -0.000374 0.049879 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055651 -0.000027168 -0.000017946 2 6 0.000024208 -0.000001523 0.000016212 3 1 -0.000000525 0.000062048 -0.000071332 4 1 0.000006297 0.000019369 0.000004294 5 1 0.000002133 0.000003249 -0.000019686 6 6 -0.000031663 -0.000053474 0.000002726 7 6 -0.000071046 0.000031153 -0.000134840 8 1 0.000006259 -0.000007814 0.000017436 9 1 0.000002358 0.000002175 0.000028132 10 1 -0.000001141 0.000041527 -0.000015797 11 6 -0.000229020 0.000037043 0.000152726 12 6 0.000185676 0.000024103 0.000063433 13 1 -0.000014855 -0.000011528 0.000003720 14 1 0.000112320 -0.000046120 0.000085767 15 1 -0.000074010 -0.000079454 -0.000037651 16 1 0.000027357 0.000006413 -0.000077194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229020 RMS 0.000065301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000288571 RMS 0.000061899 Search for a saddle point. Step number 28 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.13241 0.01255 0.01411 0.01938 0.01995 Eigenvalues --- 0.02557 0.02854 0.03527 0.03962 0.04316 Eigenvalues --- 0.05073 0.05330 0.08295 0.09789 0.10637 Eigenvalues --- 0.11132 0.11667 0.13587 0.14371 0.15005 Eigenvalues --- 0.16198 0.16975 0.17452 0.19107 0.25595 Eigenvalues --- 0.28317 0.36896 0.38106 0.38573 0.39384 Eigenvalues --- 0.39997 0.40939 0.41300 0.41578 0.45586 Eigenvalues --- 0.47424 0.52693 0.61884 0.66480 0.88063 Eigenvalues --- 1.06799 1.735011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14555 -0.00348 -0.00250 0.52798 0.13187 R6 R7 R8 R9 R10 1 0.00212 0.08569 0.05658 -0.02887 0.01034 R11 R12 R13 R14 R15 1 0.00237 0.00323 0.50814 0.11285 0.04384 R16 R17 R18 R19 R20 1 -0.10334 -0.02754 -0.00976 -0.01245 -0.01955 A1 A2 A3 A4 A5 1 0.03099 0.04266 0.01108 -0.02647 0.04578 A6 A7 A8 A9 A10 1 -0.01532 0.06556 -0.06162 0.00066 0.04300 A11 A12 A13 A14 A15 1 0.05787 -0.03224 0.09976 0.07618 -0.04903 A16 A17 A18 D1 D2 1 0.08626 0.06726 -0.02519 -0.15915 -0.18351 D3 D4 D5 D6 D7 1 0.08165 0.05729 0.01399 0.04337 -0.00886 D8 D9 D10 D11 D12 1 0.02052 -0.00642 0.17969 -0.03006 0.15605 D13 D14 D15 D16 1 0.35579 0.03531 0.04429 -0.27618 RFO step: Lambda0=3.285705279D-08 Lambda=-9.35566717D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116358 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61161 -0.00002 0.00000 -0.00014 -0.00014 2.61147 R2 2.08032 -0.00004 0.00000 -0.00007 -0.00007 2.08025 R3 2.07660 -0.00001 0.00000 0.00001 0.00001 2.07660 R4 4.00370 -0.00010 0.00000 -0.00038 -0.00038 4.00332 R5 4.51585 0.00007 0.00000 0.00040 0.00040 4.51625 R6 2.08216 0.00000 0.00000 0.00001 0.00001 2.08217 R7 2.64073 -0.00006 0.00000 0.00003 0.00003 2.64077 R8 4.47871 -0.00006 0.00000 -0.00123 -0.00123 4.47748 R9 2.61155 -0.00005 0.00000 -0.00009 -0.00009 2.61146 R10 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 R11 2.07656 0.00000 0.00000 -0.00002 -0.00002 2.07655 R12 2.08021 -0.00001 0.00000 -0.00006 -0.00006 2.08015 R13 4.00516 -0.00007 0.00000 0.00021 0.00021 4.00536 R14 4.51769 0.00002 0.00000 0.00061 0.00061 4.51829 R15 4.47765 -0.00007 0.00000 -0.00079 -0.00079 4.47686 R16 2.61321 0.00029 0.00000 0.00008 0.00008 2.61329 R17 2.07898 -0.00001 0.00000 0.00010 0.00010 2.07908 R18 2.07812 -0.00001 0.00000 -0.00005 -0.00005 2.07807 R19 2.07806 -0.00001 0.00000 -0.00003 -0.00003 2.07803 R20 2.07898 0.00001 0.00000 0.00007 0.00007 2.07905 A1 2.11596 0.00000 0.00000 0.00003 0.00003 2.11598 A2 2.09442 -0.00002 0.00000 -0.00007 -0.00007 2.09435 A3 2.00239 0.00002 0.00000 -0.00001 -0.00001 2.00237 A4 2.08810 0.00001 0.00000 0.00013 0.00013 2.08823 A5 2.11507 -0.00002 0.00000 -0.00010 -0.00010 2.11496 A6 2.06642 0.00001 0.00000 -0.00013 -0.00013 2.06629 A7 2.11501 0.00000 0.00000 -0.00002 -0.00002 2.11499 A8 2.06635 0.00001 0.00000 0.00008 0.00008 2.06643 A9 2.08822 -0.00001 0.00000 -0.00002 -0.00002 2.08820 A10 2.09444 -0.00001 0.00000 0.00005 0.00005 2.09448 A11 2.11608 -0.00003 0.00000 -0.00001 -0.00001 2.11607 A12 2.00269 0.00001 0.00000 0.00010 0.00010 2.00279 A13 2.09472 -0.00001 0.00000 -0.00031 -0.00031 2.09442 A14 2.09334 0.00012 0.00000 0.00051 0.00051 2.09385 A15 2.01264 -0.00009 0.00000 -0.00041 -0.00041 2.01223 A16 2.09327 0.00017 0.00000 0.00063 0.00063 2.09390 A17 2.09435 -0.00003 0.00000 0.00002 0.00002 2.09437 A18 2.01285 -0.00011 0.00000 -0.00057 -0.00057 2.01229 D1 -2.71519 -0.00001 0.00000 -0.00130 -0.00130 -2.71650 D2 0.60565 0.00000 0.00000 -0.00061 -0.00061 0.60505 D3 0.01134 -0.00001 0.00000 -0.00146 -0.00146 0.00987 D4 -2.95100 0.00000 0.00000 -0.00076 -0.00076 -2.95177 D5 -0.00126 0.00000 0.00000 0.00056 0.00056 -0.00071 D6 2.96314 0.00000 0.00000 0.00085 0.00085 2.96399 D7 -2.96577 0.00001 0.00000 0.00122 0.00122 -2.96455 D8 -0.00137 0.00001 0.00000 0.00152 0.00152 0.00015 D9 2.95052 0.00003 0.00000 0.00020 0.00020 2.95072 D10 -0.60483 -0.00004 0.00000 0.00061 0.00061 -0.60422 D11 -0.01170 0.00002 0.00000 -0.00011 -0.00011 -0.01180 D12 2.71614 -0.00004 0.00000 0.00030 0.00030 2.71644 D13 2.69244 0.00010 0.00000 0.00148 0.00148 2.69392 D14 -0.00377 0.00004 0.00000 0.00139 0.00139 -0.00238 D15 -0.00433 0.00007 0.00000 0.00213 0.00213 -0.00220 D16 -2.70054 0.00002 0.00000 0.00205 0.00205 -2.69850 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.003073 0.001800 NO RMS Displacement 0.001164 0.001200 YES Predicted change in Energy=-4.513587D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721882 -0.554276 0.088852 2 6 0 -1.018138 0.588275 0.419088 3 1 0 -1.314806 -1.555650 0.297042 4 1 0 -2.815060 -0.515153 -0.015995 5 1 0 -1.559944 1.533220 0.585112 6 6 0 0.376539 0.627019 0.340383 7 6 0 1.100918 -0.476098 -0.069641 8 1 0 0.880582 1.600921 0.447516 9 1 0 2.171284 -0.376891 -0.297614 10 1 0 0.775604 -1.497670 0.179866 11 6 0 -1.106124 -0.765883 -1.927073 12 6 0 0.274135 -0.730327 -2.004654 13 1 0 -1.636124 -1.727872 -1.991276 14 1 0 0.781181 0.178657 -2.359434 15 1 0 -1.695561 0.115615 -2.218264 16 1 0 0.842363 -1.664261 -2.128328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381931 0.000000 3 H 1.100820 2.167792 0.000000 4 H 1.098890 2.153086 1.852400 0.000000 5 H 2.151776 1.101835 3.111944 2.476384 0.000000 6 C 2.421176 1.397433 2.761624 3.408498 2.151990 7 C 2.828327 2.421186 2.671256 3.916539 3.397977 8 H 3.397990 2.152068 3.847897 4.283734 2.445339 9 H 3.916320 3.408462 3.727722 4.996203 4.283666 10 H 2.671276 2.761504 2.094494 3.727810 3.847766 11 C 2.118463 2.710342 2.369381 2.575955 3.435535 12 C 2.897904 3.046836 2.916110 3.680243 3.897997 13 H 2.389899 3.399455 2.317176 2.600445 4.156718 14 H 3.577236 3.335493 3.802347 4.348106 3.998256 15 H 2.402547 2.763682 3.043824 2.549732 3.144347 16 H 3.566974 3.876172 3.247706 4.377115 4.832983 6 7 8 9 10 6 C 0.000000 7 C 1.381923 0.000000 8 H 1.101827 2.151745 0.000000 9 H 2.153134 1.098862 2.476463 0.000000 10 H 2.167792 1.100769 3.111900 1.852580 0.000000 11 C 3.046279 2.899148 3.897106 3.680740 2.918150 12 C 2.711470 2.119546 3.437388 2.576446 2.369053 13 H 3.877235 3.570856 4.833465 4.380638 3.253196 14 H 2.766545 2.402933 3.148283 2.547964 3.042720 15 H 3.331937 3.575891 3.993624 4.345566 3.802680 16 H 3.400218 2.390977 4.159068 2.602857 2.315161 11 12 13 14 15 11 C 0.000000 12 C 1.382895 0.000000 13 H 1.100202 2.155079 0.000000 14 H 2.154301 1.099644 3.100605 0.000000 15 H 1.099667 2.154287 1.858359 2.481562 0.000000 16 H 2.155038 1.100186 2.483088 1.858359 3.101145 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 0.380579 1.414447 0.512920 2 6 0 1.253531 0.701187 -0.286423 3 1 0 0.087629 1.046526 1.508218 4 1 0 0.267259 2.498336 0.371834 5 1 0 1.839941 1.226669 -1.057157 6 6 0 1.256298 -0.696243 -0.287204 7 6 0 0.386764 -1.413872 0.511940 8 1 0 1.844848 -1.218665 -1.058376 9 1 0 0.276828 -2.497857 0.369157 10 1 0 0.092421 -1.047963 1.507512 11 6 0 -1.456577 0.689020 -0.252914 12 6 0 -1.454931 -0.693873 -0.251105 13 1 0 -2.002864 1.239513 0.527452 14 1 0 -1.300557 -1.244272 -1.190491 15 1 0 -1.301433 1.237288 -1.193445 16 1 0 -1.998056 -1.243566 0.532006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763836 3.8589947 2.4546824 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 125.0068273406 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= 100.602900 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 19.894143 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.241D-01 DiagD=F ESCF= 5.991498 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.595D-02 DiagD=F ESCF= -0.974305 Diff=-0.697D+01 RMSDP= 0.721D-02. It= 5 PL= 0.491D-02 DiagD=F ESCF= 3.114749 Diff= 0.409D+01 RMSDP= 0.337D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050070 Diff=-0.647D-01 RMSDP= 0.175D-02. It= 7 PL= 0.492D-03 DiagD=F ESCF= 3.036571 Diff=-0.135D-01 RMSDP= 0.549D-03. It= 8 PL= 0.161D-03 DiagD=F ESCF= 3.038941 Diff= 0.237D-02 RMSDP= 0.370D-03. It= 9 PL= 0.108D-03 DiagD=F ESCF= 3.038302 Diff=-0.639D-03 RMSDP= 0.661D-03. It= 10 PL= 0.668D-04 DiagD=F ESCF= 3.036917 Diff=-0.139D-02 RMSDP= 0.130D-03. It= 11 PL= 0.293D-04 DiagD=F ESCF= 3.037581 Diff= 0.664D-03 RMSDP= 0.715D-04. It= 12 PL= 0.181D-04 DiagD=F ESCF= 3.037557 Diff=-0.247D-04 RMSDP= 0.118D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037510 Diff=-0.461D-04 RMSDP= 0.264D-04. 4-point extrapolation. It= 14 PL= 0.588D-05 DiagD=F ESCF= 3.037530 Diff= 0.194D-04 RMSDP= 0.159D-04. It= 15 PL= 0.614D-05 DiagD=F ESCF= 3.037531 Diff= 0.792D-06 RMSDP= 0.599D-04. It= 16 PL= 0.285D-05 DiagD=F ESCF= 3.037518 Diff=-0.125D-04 RMSDP= 0.319D-05. It= 17 PL= 0.533D-05 DiagD=F ESCF= 3.037527 Diff= 0.928D-05 RMSDP= 0.527D-05. It= 18 PL= 0.188D-05 DiagD=F ESCF= 3.037527 Diff=-0.122D-06 RMSDP= 0.638D-05. It= 19 PL= 0.884D-06 DiagD=F ESCF= 3.037527 Diff=-0.141D-06 RMSDP= 0.215D-05. It= 20 PL= 0.532D-06 DiagD=F ESCF= 3.037527 Diff= 0.305D-07 RMSDP= 0.138D-05. 3-point extrapolation. It= 21 PL= 0.366D-06 DiagD=F ESCF= 3.037527 Diff=-0.899D-08 RMSDP= 0.300D-05. It= 22 PL= 0.143D-05 DiagD=F ESCF= 3.037527 Diff=-0.721D-08 RMSDP= 0.150D-05. It= 23 PL= 0.538D-06 DiagD=F ESCF= 3.037527 Diff= 0.138D-07 RMSDP= 0.131D-05. It= 24 PL= 0.341D-06 DiagD=F ESCF= 3.037527 Diff=-0.793D-08 RMSDP= 0.295D-05. It= 25 PL= 0.247D-06 DiagD=F ESCF= 3.037527 Diff=-0.257D-07 RMSDP= 0.346D-06. It= 26 PL= 0.127D-06 DiagD=F ESCF= 3.037527 Diff= 0.162D-07 RMSDP= 0.143D-06. It= 27 PL= 0.428D-07 DiagD=F ESCF= 3.037527 Diff=-0.106D-09 RMSDP= 0.156D-06. It= 28 PL= 0.231D-07 DiagD=F ESCF= 3.037527 Diff=-0.100D-09 RMSDP= 0.576D-07. Energy= 0.111629254933 NIter= 29. Dipole moment= -0.214845 -0.000107 0.049794 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015389 -0.000055535 -0.000010963 2 6 0.000066135 0.000064704 -0.000021524 3 1 -0.000003048 0.000031390 -0.000031317 4 1 0.000005192 0.000013991 -0.000019757 5 1 -0.000006131 -0.000012330 0.000022672 6 6 -0.000017568 -0.000016528 0.000028408 7 6 -0.000060101 0.000005500 -0.000131208 8 1 -0.000000680 -0.000001674 0.000003316 9 1 0.000002327 -0.000000331 0.000021368 10 1 0.000016233 0.000015577 0.000004527 11 6 -0.000165063 -0.000005312 0.000080483 12 6 0.000163379 0.000015076 0.000040897 13 1 -0.000003535 -0.000001282 0.000003194 14 1 0.000054598 -0.000019424 0.000054097 15 1 -0.000039223 -0.000038860 -0.000011152 16 1 0.000002873 0.000005039 -0.000033041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165063 RMS 0.000048296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000190342 RMS 0.000039182 Search for a saddle point. Step number 29 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.13045 0.01191 0.01347 0.01672 0.02094 Eigenvalues --- 0.02623 0.02847 0.03521 0.03883 0.04276 Eigenvalues --- 0.05051 0.05458 0.08604 0.09842 0.10604 Eigenvalues --- 0.11120 0.11539 0.13442 0.13722 0.14396 Eigenvalues --- 0.16170 0.17040 0.17264 0.19070 0.25543 Eigenvalues --- 0.28193 0.36897 0.38106 0.38572 0.39366 Eigenvalues --- 0.39996 0.40944 0.41303 0.41568 0.45560 Eigenvalues --- 0.47425 0.52927 0.61964 0.66210 0.86867 Eigenvalues --- 1.06756 1.733061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14522 -0.00373 -0.00287 0.53074 0.12649 R6 R7 R8 R9 R10 1 0.00197 0.08484 0.06635 -0.02974 0.01076 R11 R12 R13 R14 R15 1 0.00269 0.00409 0.50586 0.11026 0.05216 R16 R17 R18 R19 R20 1 -0.10017 -0.03084 -0.00918 -0.01303 -0.02080 A1 A2 A3 A4 A5 1 0.02972 0.04354 0.01542 -0.02743 0.04610 A6 A7 A8 A9 A10 1 -0.01279 0.06697 -0.06335 -0.00047 0.04240 A11 A12 A13 A14 A15 1 0.05724 -0.03210 0.11084 0.06182 -0.04181 A16 A17 A18 D1 D2 1 0.07539 0.06333 -0.00923 -0.14600 -0.18286 D3 D4 D5 D6 D7 1 0.10678 0.06993 0.01297 0.03286 -0.02187 D8 D9 D10 D11 D12 1 -0.00197 -0.01556 0.16773 -0.02955 0.15375 D13 D14 D15 D16 1 0.33655 0.00884 0.01362 -0.31409 RFO step: Lambda0=3.267202364D-08 Lambda=-4.98909695D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143406 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61147 0.00005 0.00000 -0.00001 -0.00001 2.61146 R2 2.08025 -0.00001 0.00000 -0.00007 -0.00007 2.08018 R3 2.07660 0.00000 0.00000 -0.00002 -0.00002 2.07658 R4 4.00332 -0.00005 0.00000 0.00067 0.00067 4.00399 R5 4.51625 0.00005 0.00000 0.00092 0.00092 4.51717 R6 2.08217 0.00000 0.00000 -0.00001 -0.00001 2.08216 R7 2.64077 -0.00003 0.00000 -0.00001 -0.00001 2.64076 R8 4.47748 -0.00005 0.00000 -0.00067 -0.00067 4.47681 R9 2.61146 -0.00001 0.00000 0.00002 0.00002 2.61148 R10 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 R11 2.07655 0.00000 0.00000 0.00002 0.00002 2.07656 R12 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08014 R13 4.00536 -0.00007 0.00000 -0.00044 -0.00044 4.00492 R14 4.51829 0.00001 0.00000 -0.00008 -0.00008 4.51821 R15 4.47686 -0.00003 0.00000 -0.00055 -0.00055 4.47631 R16 2.61329 0.00019 0.00000 0.00008 0.00008 2.61338 R17 2.07908 -0.00002 0.00000 0.00004 0.00004 2.07912 R18 2.07807 -0.00001 0.00000 -0.00006 -0.00006 2.07801 R19 2.07803 -0.00001 0.00000 -0.00003 -0.00003 2.07800 R20 2.07905 -0.00001 0.00000 0.00004 0.00004 2.07909 A1 2.11598 0.00000 0.00000 0.00005 0.00005 2.11603 A2 2.09435 -0.00001 0.00000 0.00000 0.00000 2.09436 A3 2.00237 0.00001 0.00000 0.00011 0.00011 2.00248 A4 2.08823 -0.00001 0.00000 -0.00008 -0.00008 2.08815 A5 2.11496 0.00001 0.00000 0.00004 0.00004 2.11501 A6 2.06629 0.00000 0.00000 0.00007 0.00007 2.06636 A7 2.11499 0.00001 0.00000 -0.00001 -0.00001 2.11498 A8 2.06643 -0.00001 0.00000 0.00001 0.00001 2.06644 A9 2.08820 -0.00001 0.00000 0.00001 0.00001 2.08821 A10 2.09448 -0.00001 0.00000 -0.00004 -0.00004 2.09444 A11 2.11607 0.00000 0.00000 0.00007 0.00007 2.11614 A12 2.00279 0.00000 0.00000 -0.00014 -0.00014 2.00265 A13 2.09442 0.00000 0.00000 -0.00026 -0.00026 2.09416 A14 2.09385 0.00006 0.00000 0.00042 0.00042 2.09426 A15 2.01223 -0.00005 0.00000 -0.00011 -0.00011 2.01212 A16 2.09390 0.00009 0.00000 0.00039 0.00039 2.09429 A17 2.09437 -0.00002 0.00000 -0.00013 -0.00013 2.09424 A18 2.01229 -0.00005 0.00000 -0.00019 -0.00019 2.01210 D1 -2.71650 0.00002 0.00000 -0.00024 -0.00024 -2.71673 D2 0.60505 0.00001 0.00000 -0.00045 -0.00045 0.60460 D3 0.00987 0.00002 0.00000 0.00024 0.00024 0.01011 D4 -2.95177 0.00002 0.00000 0.00003 0.00003 -2.95174 D5 -0.00071 0.00001 0.00000 0.00076 0.00076 0.00005 D6 2.96399 0.00000 0.00000 0.00084 0.00084 2.96482 D7 -2.96455 0.00000 0.00000 0.00056 0.00056 -2.96399 D8 0.00015 0.00000 0.00000 0.00064 0.00064 0.00079 D9 2.95072 0.00001 0.00000 0.00033 0.00033 2.95105 D10 -0.60422 -0.00004 0.00000 -0.00002 -0.00002 -0.60425 D11 -0.01180 0.00002 0.00000 0.00025 0.00025 -0.01156 D12 2.71644 -0.00003 0.00000 -0.00010 -0.00010 2.71634 D13 2.69392 0.00007 0.00000 0.00225 0.00225 2.69616 D14 -0.00238 0.00003 0.00000 0.00212 0.00212 -0.00026 D15 -0.00220 0.00003 0.00000 0.00216 0.00216 -0.00004 D16 -2.69850 -0.00001 0.00000 0.00203 0.00203 -2.69646 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.004062 0.001800 NO RMS Displacement 0.001434 0.001200 NO Predicted change in Energy=-2.331180D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722159 -0.553592 0.088981 2 6 0 -1.017921 0.588704 0.419012 3 1 0 -1.315486 -1.555099 0.297135 4 1 0 -2.815286 -0.513964 -0.016110 5 1 0 -1.559385 1.533878 0.584834 6 6 0 0.376786 0.626795 0.340578 7 6 0 1.100691 -0.476505 -0.069827 8 1 0 0.881301 1.600382 0.448329 9 1 0 2.171223 -0.377751 -0.297258 10 1 0 0.774893 -1.498050 0.179130 11 6 0 -1.106067 -0.766783 -1.927049 12 6 0 0.274181 -0.729585 -2.004852 13 1 0 -1.634639 -1.729648 -1.990244 14 1 0 0.780511 0.180205 -2.358546 15 1 0 -1.697004 0.113465 -2.218861 16 1 0 0.843327 -1.662831 -2.129674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381923 0.000000 3 H 1.100784 2.167784 0.000000 4 H 1.098881 2.153073 1.852426 0.000000 5 H 2.151719 1.101832 3.111918 2.476303 0.000000 6 C 2.421195 1.397430 2.761582 3.408501 2.152026 7 C 2.828364 2.421188 2.671318 3.916524 3.397973 8 H 3.398049 2.152068 3.847830 4.283796 2.445404 9 H 3.916443 3.408478 3.727813 4.996285 4.283672 10 H 2.671216 2.761570 2.094485 3.727724 3.847861 11 C 2.118819 2.710925 2.369028 2.576244 3.436291 12 C 2.898359 3.046725 2.916790 3.680543 3.897654 13 H 2.390385 3.399943 2.316123 2.601734 4.157799 14 H 3.576619 3.334075 3.802252 4.347255 3.996377 15 H 2.402443 2.765027 3.043007 2.548791 3.145984 16 H 3.568551 3.876784 3.249843 4.378640 4.833273 6 7 8 9 10 6 C 0.000000 7 C 1.381935 0.000000 8 H 1.101824 2.151762 0.000000 9 H 2.153127 1.098870 2.476451 0.000000 10 H 2.167838 1.100763 3.111924 1.852499 0.000000 11 C 3.046809 2.898847 3.898143 3.680787 2.916977 12 C 2.711335 2.119313 3.437359 2.576516 2.368762 13 H 3.877033 3.569369 4.833807 4.379317 3.250487 14 H 2.765450 2.402502 3.147318 2.548393 3.042429 15 H 3.333892 3.576801 3.996558 4.347071 3.802317 16 H 3.400323 2.390936 4.158858 2.602400 2.315688 11 12 13 14 15 11 C 0.000000 12 C 1.382940 0.000000 13 H 1.100223 2.154979 0.000000 14 H 2.154565 1.099630 3.100989 0.000000 15 H 1.099635 2.154554 1.858285 2.482346 0.000000 16 H 2.155016 1.100207 2.482785 1.858255 3.101042 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 0.381615 1.414539 0.512462 2 6 0 1.254020 0.700394 -0.286673 3 1 0 0.088303 1.047140 1.507807 4 1 0 0.268839 2.498403 0.370827 5 1 0 1.840682 1.225260 -1.057631 6 6 0 1.256066 -0.697035 -0.286773 7 6 0 0.385698 -1.413822 0.512238 8 1 0 1.844841 -1.220141 -1.057306 9 1 0 0.275535 -2.497878 0.370097 10 1 0 0.090958 -1.047343 1.507477 11 6 0 -1.456664 0.689667 -0.252187 12 6 0 -1.455043 -0.693271 -0.251940 13 1 0 -2.002260 1.239055 0.529472 14 1 0 -1.299531 -1.242971 -1.191531 15 1 0 -1.302400 1.239374 -1.191986 16 1 0 -1.999113 -1.243728 0.530007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764801 3.8586295 2.4544139 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 125.0047081140 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= 8.788283 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427517 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070873 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025942 Diff=-0.449D-01 RMSDP= 0.248D-03. It= 5 PL= 0.544D-03 DiagD=F ESCF= 3.037712 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037604 Diff=-0.109D-03 RMSDP= 0.156D-03. It= 7 PL= 0.593D-04 DiagD=F ESCF= 3.037507 Diff=-0.970D-04 RMSDP= 0.439D-04. It= 8 PL= 0.333D-04 DiagD=F ESCF= 3.037532 Diff= 0.256D-04 RMSDP= 0.331D-04. 3-point extrapolation. It= 9 PL= 0.199D-04 DiagD=F ESCF= 3.037527 Diff=-0.543D-05 RMSDP= 0.637D-04. It= 10 PL= 0.651D-04 DiagD=F ESCF= 3.037522 Diff=-0.525D-05 RMSDP= 0.420D-04. It= 11 PL= 0.245D-04 DiagD=F ESCF= 3.037531 Diff= 0.957D-05 RMSDP= 0.316D-04. It= 12 PL= 0.154D-04 DiagD=F ESCF= 3.037526 Diff=-0.494D-05 RMSDP= 0.671D-04. 3-point extrapolation. It= 13 PL= 0.267D-05 DiagD=F ESCF= 3.037512 Diff=-0.141D-04 RMSDP= 0.759D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037521 Diff= 0.885D-05 RMSDP= 0.555D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037520 Diff=-0.117D-05 RMSDP= 0.119D-04. It= 16 PL= 0.687D-06 DiagD=F ESCF= 3.037520 Diff=-0.443D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.455D-06 DiagD=F ESCF= 3.037520 Diff= 0.250D-06 RMSDP= 0.996D-06. It= 18 PL= 0.421D-06 DiagD=F ESCF= 3.037520 Diff= 0.153D-07 RMSDP= 0.686D-06. It= 19 PL= 0.213D-06 DiagD=F ESCF= 3.037520 Diff=-0.236D-07 RMSDP= 0.520D-06. It= 20 PL= 0.152D-06 DiagD=F ESCF= 3.037520 Diff=-0.133D-08 RMSDP= 0.394D-06. 3-point extrapolation. It= 21 PL= 0.115D-06 DiagD=F ESCF= 3.037520 Diff=-0.773D-09 RMSDP= 0.115D-05. It= 22 PL= 0.498D-06 DiagD=F ESCF= 3.037520 Diff=-0.251D-09 RMSDP= 0.444D-06. It= 23 PL= 0.131D-06 DiagD=F ESCF= 3.037520 Diff= 0.526D-09 RMSDP= 0.336D-06. It= 24 PL= 0.101D-06 DiagD=F ESCF= 3.037520 Diff=-0.555D-09 RMSDP= 0.909D-06. It= 25 PL= 0.292D-07 DiagD=F ESCF= 3.037520 Diff=-0.241D-08 RMSDP= 0.348D-07. Energy= 0.111628982573 NIter= 26. Dipole moment= -0.214791 -0.000192 0.049784 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000456 -0.000023177 -0.000025916 2 6 0.000029073 0.000026435 -0.000023783 3 1 -0.000001787 0.000014295 -0.000007262 4 1 0.000003457 0.000008792 -0.000018199 5 1 -0.000000080 -0.000006227 0.000027098 6 6 -0.000002303 -0.000027094 0.000016838 7 6 -0.000043666 0.000007291 -0.000075798 8 1 -0.000000048 -0.000000220 -0.000007720 9 1 -0.000002424 0.000005492 0.000007566 10 1 0.000007568 0.000010597 0.000011934 11 6 -0.000083381 -0.000023083 0.000052120 12 6 0.000094850 0.000010155 0.000036076 13 1 -0.000004159 0.000010796 -0.000010768 14 1 0.000019696 -0.000010205 0.000009938 15 1 -0.000018726 -0.000012253 0.000010533 16 1 0.000001475 0.000008404 -0.000002658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094850 RMS 0.000027424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093262 RMS 0.000020944 Search for a saddle point. Step number 30 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Eigenvalues --- -0.12889 0.01208 0.01332 0.01586 0.02067 Eigenvalues --- 0.02737 0.02852 0.03508 0.03837 0.04243 Eigenvalues --- 0.05018 0.05512 0.08877 0.09884 0.10542 Eigenvalues --- 0.11091 0.11347 0.12785 0.13643 0.14396 Eigenvalues --- 0.16172 0.17063 0.17230 0.19045 0.25511 Eigenvalues --- 0.28103 0.36896 0.38106 0.38571 0.39361 Eigenvalues --- 0.39997 0.40948 0.41307 0.41553 0.45544 Eigenvalues --- 0.47411 0.53026 0.61997 0.66113 0.86124 Eigenvalues --- 1.06822 1.732981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14465 -0.00260 -0.00320 0.51981 0.11668 R6 R7 R8 R9 R10 1 0.00199 0.08459 0.06871 -0.03235 0.01133 R11 R12 R13 R14 R15 1 0.00285 0.00444 0.51440 0.11970 0.06464 R16 R17 R18 R19 R20 1 -0.09825 -0.03354 -0.00814 -0.01267 -0.02277 A1 A2 A3 A4 A5 1 0.02571 0.04533 0.01768 -0.02802 0.04570 A6 A7 A8 A9 A10 1 -0.01206 0.06858 -0.06647 -0.00012 0.04261 A11 A12 A13 A14 A15 1 0.05849 -0.03101 0.11934 0.04534 -0.03356 A16 A17 A18 D1 D2 1 0.05992 0.06640 0.00206 -0.14967 -0.18491 D3 D4 D5 D6 D7 1 0.10406 0.06882 0.00682 0.01932 -0.02630 D8 D9 D10 D11 D12 1 -0.01379 -0.02984 0.16073 -0.03601 0.15455 D13 D14 D15 D16 1 0.30615 -0.02172 -0.01965 -0.34752 RFO step: Lambda0=2.257828094D-08 Lambda=-7.98229989D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035039 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61146 0.00002 0.00000 -0.00006 -0.00006 2.61140 R2 2.08018 0.00000 0.00000 -0.00004 -0.00004 2.08014 R3 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07657 R4 4.00399 -0.00004 0.00000 0.00057 0.00057 4.00456 R5 4.51717 0.00002 0.00000 0.00045 0.00045 4.51763 R6 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R7 2.64076 -0.00002 0.00000 0.00002 0.00002 2.64078 R8 4.47681 -0.00003 0.00000 -0.00007 -0.00007 4.47674 R9 2.61148 -0.00003 0.00000 -0.00005 -0.00005 2.61143 R10 2.08215 0.00000 0.00000 0.00001 0.00001 2.08215 R11 2.07656 0.00000 0.00000 0.00001 0.00001 2.07657 R12 2.08014 -0.00001 0.00000 -0.00001 -0.00001 2.08013 R13 4.00492 -0.00006 0.00000 -0.00022 -0.00022 4.00470 R14 4.51821 0.00001 0.00000 -0.00023 -0.00023 4.51799 R15 4.47631 0.00000 0.00000 -0.00012 -0.00012 4.47619 R16 2.61338 0.00009 0.00000 0.00001 0.00001 2.61339 R17 2.07912 -0.00002 0.00000 -0.00001 -0.00001 2.07912 R18 2.07801 0.00000 0.00000 -0.00002 -0.00002 2.07798 R19 2.07800 0.00000 0.00000 -0.00001 -0.00001 2.07799 R20 2.07909 -0.00001 0.00000 0.00001 0.00001 2.07910 A1 2.11603 -0.00001 0.00000 0.00007 0.00007 2.11610 A2 2.09436 0.00000 0.00000 -0.00001 -0.00001 2.09435 A3 2.00248 0.00001 0.00000 0.00011 0.00011 2.00259 A4 2.08815 0.00000 0.00000 0.00002 0.00002 2.08817 A5 2.11501 0.00000 0.00000 0.00003 0.00003 2.11503 A6 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 A7 2.11498 0.00001 0.00000 0.00004 0.00004 2.11502 A8 2.06644 0.00000 0.00000 -0.00003 -0.00003 2.06641 A9 2.08821 -0.00001 0.00000 -0.00002 -0.00002 2.08819 A10 2.09444 -0.00001 0.00000 -0.00003 -0.00003 2.09442 A11 2.11614 0.00000 0.00000 -0.00002 -0.00002 2.11612 A12 2.00265 0.00001 0.00000 -0.00002 -0.00002 2.00263 A13 2.09416 0.00001 0.00000 0.00000 0.00000 2.09416 A14 2.09426 0.00003 0.00000 0.00018 0.00018 2.09445 A15 2.01212 -0.00003 0.00000 -0.00007 -0.00007 2.01205 A16 2.09429 0.00003 0.00000 0.00016 0.00016 2.09445 A17 2.09424 0.00000 0.00000 -0.00003 -0.00003 2.09421 A18 2.01210 -0.00002 0.00000 -0.00007 -0.00007 2.01202 D1 -2.71673 0.00002 0.00000 0.00025 0.00025 -2.71649 D2 0.60460 0.00002 0.00000 -0.00006 -0.00006 0.60454 D3 0.01011 0.00002 0.00000 0.00074 0.00074 0.01085 D4 -2.95174 0.00001 0.00000 0.00044 0.00044 -2.95131 D5 0.00005 0.00001 0.00000 0.00005 0.00005 0.00009 D6 2.96482 0.00000 0.00000 -0.00005 -0.00005 2.96477 D7 -2.96399 0.00000 0.00000 -0.00025 -0.00025 -2.96424 D8 0.00079 -0.00001 0.00000 -0.00035 -0.00035 0.00043 D9 2.95105 0.00000 0.00000 0.00016 0.00016 2.95121 D10 -0.60425 -0.00002 0.00000 -0.00002 -0.00002 -0.60427 D11 -0.01156 0.00001 0.00000 0.00027 0.00027 -0.01129 D12 2.71634 -0.00001 0.00000 0.00008 0.00008 2.71642 D13 2.69616 0.00002 0.00000 0.00054 0.00054 2.69670 D14 -0.00026 0.00000 0.00000 0.00043 0.00043 0.00017 D15 -0.00004 0.00000 0.00000 0.00024 0.00024 0.00020 D16 -2.69646 -0.00002 0.00000 0.00014 0.00014 -2.69633 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000986 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-2.862277D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1008 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1188 -DE/DX = 0.0 ! ! R5 R(1,13) 2.3904 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1018 -DE/DX = 0.0 ! ! R7 R(2,6) 1.3974 -DE/DX = 0.0 ! ! R8 R(3,11) 2.369 -DE/DX = 0.0 ! ! R9 R(6,7) 1.3819 -DE/DX = 0.0 ! ! R10 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R12 R(7,10) 1.1008 -DE/DX = 0.0 ! ! R13 R(7,12) 2.1193 -DE/DX = -0.0001 ! ! R14 R(7,16) 2.3909 -DE/DX = 0.0 ! ! R15 R(10,12) 2.3688 -DE/DX = 0.0 ! ! R16 R(11,12) 1.3829 -DE/DX = 0.0001 ! ! R17 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0996 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0996 -DE/DX = 0.0 ! ! R20 R(12,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.2398 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9979 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.7335 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6423 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.1809 -DE/DX = 0.0 ! ! A6 A(5,2,6) 118.3937 -DE/DX = 0.0 ! ! A7 A(2,6,7) 121.1795 -DE/DX = 0.0 ! ! A8 A(2,6,8) 118.3981 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.6458 -DE/DX = 0.0 ! ! A10 A(6,7,9) 120.0028 -DE/DX = 0.0 ! ! A11 A(6,7,10) 121.2457 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.7432 -DE/DX = 0.0 ! ! A13 A(12,11,13) 119.9865 -DE/DX = 0.0 ! ! A14 A(12,11,15) 119.9925 -DE/DX = 0.0 ! ! A15 A(13,11,15) 115.2859 -DE/DX = 0.0 ! ! A16 A(11,12,14) 119.9939 -DE/DX = 0.0 ! ! A17 A(11,12,16) 119.9912 -DE/DX = 0.0 ! ! A18 A(14,12,16) 115.2847 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -155.6574 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 34.6409 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.5793 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -169.1224 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0027 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 169.8718 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -169.824 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 0.0451 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) 169.0825 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) -34.6208 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) -0.6621 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 155.6345 -DE/DX = 0.0 ! ! D13 D(13,11,12,14) 154.4788 -DE/DX = 0.0 ! ! D14 D(13,11,12,16) -0.0148 -DE/DX = 0.0 ! ! D15 D(15,11,12,14) -0.0023 -DE/DX = 0.0 ! ! D16 D(15,11,12,16) -154.4959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722159 -0.553592 0.088981 2 6 0 -1.017921 0.588704 0.419012 3 1 0 -1.315486 -1.555099 0.297135 4 1 0 -2.815286 -0.513964 -0.016110 5 1 0 -1.559385 1.533878 0.584834 6 6 0 0.376786 0.626795 0.340578 7 6 0 1.100691 -0.476505 -0.069827 8 1 0 0.881301 1.600382 0.448329 9 1 0 2.171223 -0.377751 -0.297258 10 1 0 0.774893 -1.498050 0.179130 11 6 0 -1.106067 -0.766783 -1.927049 12 6 0 0.274181 -0.729585 -2.004852 13 1 0 -1.634639 -1.729648 -1.990244 14 1 0 0.780511 0.180205 -2.358546 15 1 0 -1.697004 0.113465 -2.218861 16 1 0 0.843327 -1.662831 -2.129674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381923 0.000000 3 H 1.100784 2.167784 0.000000 4 H 1.098881 2.153073 1.852426 0.000000 5 H 2.151719 1.101832 3.111918 2.476303 0.000000 6 C 2.421195 1.397430 2.761582 3.408501 2.152026 7 C 2.828364 2.421188 2.671318 3.916524 3.397973 8 H 3.398049 2.152068 3.847830 4.283796 2.445404 9 H 3.916443 3.408478 3.727813 4.996285 4.283672 10 H 2.671216 2.761570 2.094485 3.727724 3.847861 11 C 2.118819 2.710925 2.369028 2.576244 3.436291 12 C 2.898359 3.046725 2.916790 3.680543 3.897654 13 H 2.390385 3.399943 2.316123 2.601734 4.157799 14 H 3.576619 3.334075 3.802252 4.347255 3.996377 15 H 2.402443 2.765027 3.043007 2.548791 3.145984 16 H 3.568551 3.876784 3.249843 4.378640 4.833273 6 7 8 9 10 6 C 0.000000 7 C 1.381935 0.000000 8 H 1.101824 2.151762 0.000000 9 H 2.153127 1.098870 2.476451 0.000000 10 H 2.167838 1.100763 3.111924 1.852499 0.000000 11 C 3.046809 2.898847 3.898143 3.680787 2.916977 12 C 2.711335 2.119313 3.437359 2.576516 2.368762 13 H 3.877033 3.569369 4.833807 4.379317 3.250487 14 H 2.765450 2.402502 3.147318 2.548393 3.042429 15 H 3.333892 3.576801 3.996558 4.347071 3.802317 16 H 3.400323 2.390936 4.158858 2.602400 2.315688 11 12 13 14 15 11 C 0.000000 12 C 1.382940 0.000000 13 H 1.100223 2.154979 0.000000 14 H 2.154565 1.099630 3.100989 0.000000 15 H 1.099635 2.154554 1.858285 2.482346 0.000000 16 H 2.155016 1.100207 2.482785 1.858255 3.101042 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 0.381615 1.414539 0.512462 2 6 0 1.254020 0.700394 -0.286673 3 1 0 0.088303 1.047140 1.507807 4 1 0 0.268839 2.498403 0.370827 5 1 0 1.840682 1.225260 -1.057631 6 6 0 1.256066 -0.697035 -0.286773 7 6 0 0.385698 -1.413822 0.512238 8 1 0 1.844841 -1.220141 -1.057306 9 1 0 0.275535 -2.497878 0.370097 10 1 0 0.090958 -1.047343 1.507477 11 6 0 -1.456664 0.689667 -0.252187 12 6 0 -1.455043 -0.693271 -0.251940 13 1 0 -2.002260 1.239055 0.529472 14 1 0 -1.299531 -1.242971 -1.191531 15 1 0 -1.302400 1.239374 -1.191986 16 1 0 -1.999113 -1.243728 0.530007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764801 3.8586295 2.4544139 ********************************************************************** 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 -- -1.36486 -1.17074 -1.10544 -0.89144 -0.80926 Alpha occ. eigenvalues -- -0.68411 -0.61839 -0.58400 -0.53126 -0.51038 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45568 -0.43860 -0.42473 Alpha occ. eigenvalues -- -0.32500 -0.32396 Alpha virt. eigenvalues -- 0.02317 0.03377 0.10688 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16977 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20544 0.20735 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169061 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165117 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890105 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897636 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878546 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165096 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 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 H 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 C 4.169111 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878535 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897615 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890074 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212082 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212205 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 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 0.895380 0.000000 0.000000 0.000000 14 H 0.000000 0.892021 0.000000 0.000000 15 H 0.000000 0.000000 0.892028 0.000000 16 H 0.000000 0.000000 0.000000 0.895387 Mulliken atomic charges: 1 1 C -0.169061 2 C -0.165117 3 H 0.109895 4 H 0.102364 5 H 0.121454 6 C -0.165096 7 C -0.169111 8 H 0.121465 9 H 0.102385 10 H 0.109926 11 C -0.212082 12 C -0.212205 13 H 0.104620 14 H 0.107979 15 H 0.107972 16 H 0.104613 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043198 2 C -0.043663 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.043631 7 C 0.043199 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000510 12 C 0.000387 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|21-Mar-2011|0||# opt=(calcfc,ts ,noeigen) freq am1 geom=connectivity||TS_GUESS_3_kga08||0,1|C,-1.72215 90881,-0.5535920357,0.088980847|C,-1.0179213406,0.5887041991,0.4190116 266|H,-1.3154864918,-1.5550985027,0.2971346809|H,-2.815285544,-0.51396 37147,-0.0161099237|H,-1.5593847121,1.533877872,0.5848342432|C,0.37678 56009,0.6267954932,0.3405783135|C,1.1006910245,-0.4765047663,-0.069827 2706|H,0.8813005917,1.6003824006,0.4483287722|H,2.1712230881,-0.377751 0811,-0.2972576308|H,0.7748931752,-1.4980498828,0.1791302746|C,-1.1060 669757,-0.7667826167,-1.9270489614|C,0.274181294,-0.7295845802,-2.0048 523299|H,-1.6346389807,-1.7296479954,-1.9902438007|H,0.7805108202,0.18 02048296,-2.3585463402|H,-1.697003605,0.113465209,-2.2188608301|H,0.84 33268034,-1.6628312279,-2.1296735808||Version=IA32W-G03RevE.01|State=1 -A|HF=0.111629|RMSD=0.000e+000|RMSF=2.742e-005|Thermal=0.|Dipole=-0.00 52353,-0.1484457,-0.162942|PG=C01 [X(C6H10)]||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 11:24:08 2011. 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; ---------------- TS_GUESS_3_kga08 ---------------- Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\DIELSALDER\Butadiene\TS\TS_GUESS_3_kga08.chk Charge = 0 Multiplicity = 1 C,0,-1.7221590881,-0.5535920357,0.088980847 C,0,-1.0179213406,0.5887041991,0.4190116266 H,0,-1.3154864918,-1.5550985027,0.2971346809 H,0,-2.815285544,-0.5139637147,-0.0161099237 H,0,-1.5593847121,1.533877872,0.5848342432 C,0,0.3767856009,0.6267954932,0.3405783135 C,0,1.1006910245,-0.4765047663,-0.0698272706 H,0,0.8813005917,1.6003824006,0.4483287722 H,0,2.1712230881,-0.3777510811,-0.2972576308 H,0,0.7748931752,-1.4980498828,0.1791302746 C,0,-1.1060669757,-0.7667826167,-1.9270489614 C,0,0.274181294,-0.7295845802,-2.0048523299 H,0,-1.6346389807,-1.7296479954,-1.9902438007 H,0,0.7805108202,0.1802048296,-2.3585463402 H,0,-1.697003605,0.113465209,-2.2188608301 H,0,0.8433268034,-1.6628312279,-2.1296735808 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1008 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1188 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.3904 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.1018 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.3974 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.369 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.3819 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.1018 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.1008 calculate D2E/DX2 analytically ! ! R13 R(7,12) 2.1193 calculate D2E/DX2 analytically ! ! R14 R(7,16) 2.3909 calculate D2E/DX2 analytically ! ! R15 R(10,12) 2.3688 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.3829 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.1002 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0996 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.0996 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.2398 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9979 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.7335 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.6423 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.1809 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 118.3937 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 121.1795 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 118.3981 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.6458 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 120.0028 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 121.2457 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 114.7432 calculate D2E/DX2 analytically ! ! A13 A(12,11,13) 119.9865 calculate D2E/DX2 analytically ! ! A14 A(12,11,15) 119.9925 calculate D2E/DX2 analytically ! ! A15 A(13,11,15) 115.2859 calculate D2E/DX2 analytically ! ! A16 A(11,12,14) 119.9939 calculate D2E/DX2 analytically ! ! A17 A(11,12,16) 119.9912 calculate D2E/DX2 analytically ! ! A18 A(14,12,16) 115.2847 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -155.6574 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 34.6409 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.5793 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -169.1224 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) 0.0027 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) 169.8718 calculate D2E/DX2 analytically ! ! D7 D(5,2,6,7) -169.824 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,8) 0.0451 calculate D2E/DX2 analytically ! ! D9 D(2,6,7,9) 169.0825 calculate D2E/DX2 analytically ! ! D10 D(2,6,7,10) -34.6208 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) -0.6621 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) 155.6345 calculate D2E/DX2 analytically ! ! D13 D(13,11,12,14) 154.4788 calculate D2E/DX2 analytically ! ! D14 D(13,11,12,16) -0.0148 calculate D2E/DX2 analytically ! ! D15 D(15,11,12,14) -0.0023 calculate D2E/DX2 analytically ! ! D16 D(15,11,12,16) -154.4959 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 -1.722159 -0.553592 0.088981 2 6 0 -1.017921 0.588704 0.419012 3 1 0 -1.315486 -1.555099 0.297135 4 1 0 -2.815286 -0.513964 -0.016110 5 1 0 -1.559385 1.533878 0.584834 6 6 0 0.376786 0.626795 0.340578 7 6 0 1.100691 -0.476505 -0.069827 8 1 0 0.881301 1.600382 0.448329 9 1 0 2.171223 -0.377751 -0.297258 10 1 0 0.774893 -1.498050 0.179130 11 6 0 -1.106067 -0.766783 -1.927049 12 6 0 0.274181 -0.729585 -2.004852 13 1 0 -1.634639 -1.729648 -1.990244 14 1 0 0.780511 0.180205 -2.358546 15 1 0 -1.697004 0.113465 -2.218861 16 1 0 0.843327 -1.662831 -2.129674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381923 0.000000 3 H 1.100784 2.167784 0.000000 4 H 1.098881 2.153073 1.852426 0.000000 5 H 2.151719 1.101832 3.111918 2.476303 0.000000 6 C 2.421195 1.397430 2.761582 3.408501 2.152026 7 C 2.828364 2.421188 2.671318 3.916524 3.397973 8 H 3.398049 2.152068 3.847830 4.283796 2.445404 9 H 3.916443 3.408478 3.727813 4.996285 4.283672 10 H 2.671216 2.761570 2.094485 3.727724 3.847861 11 C 2.118819 2.710925 2.369028 2.576244 3.436291 12 C 2.898359 3.046725 2.916790 3.680543 3.897654 13 H 2.390385 3.399943 2.316123 2.601734 4.157799 14 H 3.576619 3.334075 3.802252 4.347255 3.996377 15 H 2.402443 2.765027 3.043007 2.548791 3.145984 16 H 3.568551 3.876784 3.249843 4.378640 4.833273 6 7 8 9 10 6 C 0.000000 7 C 1.381935 0.000000 8 H 1.101824 2.151762 0.000000 9 H 2.153127 1.098870 2.476451 0.000000 10 H 2.167838 1.100763 3.111924 1.852499 0.000000 11 C 3.046809 2.898847 3.898143 3.680787 2.916977 12 C 2.711335 2.119313 3.437359 2.576516 2.368762 13 H 3.877033 3.569369 4.833807 4.379317 3.250487 14 H 2.765450 2.402502 3.147318 2.548393 3.042429 15 H 3.333892 3.576801 3.996558 4.347071 3.802317 16 H 3.400323 2.390936 4.158858 2.602400 2.315688 11 12 13 14 15 11 C 0.000000 12 C 1.382940 0.000000 13 H 1.100223 2.154979 0.000000 14 H 2.154565 1.099630 3.100989 0.000000 15 H 1.099635 2.154554 1.858285 2.482346 0.000000 16 H 2.155016 1.100207 2.482785 1.858255 3.101042 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 0.381615 1.414539 0.512462 2 6 0 1.254020 0.700394 -0.286673 3 1 0 0.088303 1.047140 1.507807 4 1 0 0.268839 2.498403 0.370827 5 1 0 1.840682 1.225260 -1.057631 6 6 0 1.256066 -0.697035 -0.286773 7 6 0 0.385698 -1.413822 0.512238 8 1 0 1.844841 -1.220141 -1.057306 9 1 0 0.275535 -2.497878 0.370097 10 1 0 0.090958 -1.047343 1.507477 11 6 0 -1.456664 0.689667 -0.252187 12 6 0 -1.455043 -0.693271 -0.251940 13 1 0 -2.002260 1.239055 0.529472 14 1 0 -1.299531 -1.242971 -1.191531 15 1 0 -1.302400 1.239374 -1.191986 16 1 0 -1.999113 -1.243728 0.530007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764801 3.8586295 2.4544139 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 125.0047081140 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:\COMP_MODULE_3\DIELSALDER\Butadiene\TS\TS_GUESS_3_kga08.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= 8.788215 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427502 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070866 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025940 Diff=-0.449D-01 RMSDP= 0.247D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037711 Diff= 0.118D-01 RMSDP= 0.134D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037603 Diff=-0.108D-03 RMSDP= 0.155D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.037507 Diff=-0.960D-04 RMSDP= 0.435D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037532 Diff= 0.254D-04 RMSDP= 0.329D-04. 3-point extrapolation. It= 9 PL= 0.197D-04 DiagD=F ESCF= 3.037527 Diff=-0.535D-05 RMSDP= 0.632D-04. It= 10 PL= 0.645D-04 DiagD=F ESCF= 3.037522 Diff=-0.520D-05 RMSDP= 0.417D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037531 Diff= 0.947D-05 RMSDP= 0.314D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037526 Diff=-0.488D-05 RMSDP= 0.666D-04. 3-point extrapolation. It= 13 PL= 0.265D-05 DiagD=F ESCF= 3.037512 Diff=-0.139D-04 RMSDP= 0.757D-05. It= 14 PL= 0.194D-05 DiagD=F ESCF= 3.037521 Diff= 0.870D-05 RMSDP= 0.553D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037520 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.688D-06 DiagD=F ESCF= 3.037520 Diff=-0.440D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.454D-06 DiagD=F ESCF= 3.037520 Diff= 0.248D-06 RMSDP= 0.995D-06. It= 18 PL= 0.419D-06 DiagD=F ESCF= 3.037520 Diff= 0.152D-07 RMSDP= 0.686D-06. It= 19 PL= 0.213D-06 DiagD=F ESCF= 3.037520 Diff=-0.235D-07 RMSDP= 0.520D-06. It= 20 PL= 0.150D-06 DiagD=F ESCF= 3.037520 Diff=-0.133D-08 RMSDP= 0.394D-06. 3-point extrapolation. It= 21 PL= 0.119D-06 DiagD=F ESCF= 3.037520 Diff=-0.776D-09 RMSDP= 0.119D-05. It= 22 PL= 0.527D-06 DiagD=F ESCF= 3.037520 Diff=-0.241D-09 RMSDP= 0.442D-06. It= 23 PL= 0.132D-06 DiagD=F ESCF= 3.037520 Diff= 0.504D-09 RMSDP= 0.334D-06. It= 24 PL= 0.955D-07 DiagD=F ESCF= 3.037520 Diff=-0.561D-09 RMSDP= 0.907D-06. It= 25 PL= 0.466D-07 DiagD=F ESCF= 3.037520 Diff=-0.240D-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= 41 J= 36 Difference= 6.0729690136D-05 Max difference between analytic and numerical forces: I= 32 Difference= 9.1379225118D-05 Energy= 0.111628982573 NIter= 26. Dipole moment= -0.214791 -0.000192 0.049784 ********************************************************************** 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 -- -1.36486 -1.17074 -1.10544 -0.89144 -0.80926 Alpha occ. eigenvalues -- -0.68411 -0.61839 -0.58400 -0.53126 -0.51038 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45568 -0.43860 -0.42473 Alpha occ. eigenvalues -- -0.32500 -0.32396 Alpha virt. eigenvalues -- 0.02317 0.03377 0.10688 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16977 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20544 0.20735 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169061 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165117 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890105 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897636 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878546 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165096 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 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 H 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 C 4.169111 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878535 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897615 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890074 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212082 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212205 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 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 0.895380 0.000000 0.000000 0.000000 14 H 0.000000 0.892021 0.000000 0.000000 15 H 0.000000 0.000000 0.892028 0.000000 16 H 0.000000 0.000000 0.000000 0.895387 Mulliken atomic charges: 1 1 C -0.169061 2 C -0.165117 3 H 0.109895 4 H 0.102364 5 H 0.121454 6 C -0.165096 7 C -0.169111 8 H 0.121465 9 H 0.102385 10 H 0.109926 11 C -0.212082 12 C -0.212205 13 H 0.104620 14 H 0.107979 15 H 0.107972 16 H 0.104613 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043198 2 C -0.043663 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.043631 7 C 0.043199 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000510 12 C 0.000387 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 -0.032645 2 C -0.168992 3 H 0.044864 4 H 0.067273 5 H 0.101534 6 C -0.168833 7 C -0.032796 8 H 0.101544 9 H 0.067282 10 H 0.044906 11 C -0.128988 12 C -0.129069 13 H 0.064607 14 H 0.052393 15 H 0.052375 16 H 0.064587 Sum of APT charges= 0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079492 2 C -0.067457 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.067290 7 C 0.079393 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.012006 12 C -0.012088 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00004 Full mass-weighted force constant matrix: Low frequencies --- -956.1227 -6.6704 -3.1451 -0.6145 0.0612 0.3057 Low frequencies --- 2.7183 146.8015 246.6336 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3283828 1.4139109 1.2371799 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 -- -956.1227 146.8007 246.6336 Red. masses -- 6.2263 1.9521 4.8599 Frc consts -- 3.3536 0.0248 0.1742 IR Inten -- 5.6148 0.2712 0.3421 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 6 -0.03 0.09 0.04 0.00 0.02 0.05 0.12 0.08 0.05 3 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 0.07 0.14 0.02 4 1 0.08 0.05 0.05 -0.04 -0.03 0.14 0.25 0.15 0.06 5 1 -0.12 -0.05 -0.13 0.02 0.09 0.11 0.22 0.04 0.09 6 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 0.08 -0.05 7 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 -0.25 0.16 -0.09 8 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 -0.22 0.03 -0.09 9 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 -0.25 0.15 -0.06 10 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 -0.07 0.14 -0.02 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 -0.02 -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 -0.21 -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 -- 272.3789 389.7712 422.0745 Red. masses -- 2.8216 2.8256 2.0641 Frc consts -- 0.1233 0.2529 0.2167 IR Inten -- 0.4630 0.0434 2.5066 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 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 3 1 -0.12 0.12 -0.14 -0.02 0.47 0.02 -0.28 0.02 -0.12 4 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 5 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.01 0.35 6 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 7 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 8 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 9 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 10 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 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 -- 505.8073 629.6733 685.4712 Red. masses -- 3.5550 2.0823 1.0991 Frc consts -- 0.5359 0.4864 0.3043 IR Inten -- 0.8500 0.5559 1.3039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.08 -0.02 0.07 0.07 0.00 0.00 0.01 2 6 0.07 0.02 0.09 -0.11 -0.11 0.12 -0.01 0.00 0.02 3 1 -0.02 0.18 0.02 -0.09 0.48 0.19 0.01 -0.03 0.01 4 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 0.05 5 1 0.25 0.07 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 6 0.13 0.00 0.08 0.01 0.07 -0.07 0.00 0.00 0.01 8 1 -0.25 0.06 -0.25 0.24 -0.03 -0.06 -0.03 0.00 0.00 9 1 0.15 -0.01 0.24 -0.13 0.05 0.31 0.00 0.00 0.05 10 1 0.02 0.18 -0.02 0.08 0.48 -0.19 0.01 0.03 0.01 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 -- 729.4105 816.8384 876.2178 Red. masses -- 1.1442 1.2529 1.0228 Frc consts -- 0.3587 0.4925 0.4627 IR Inten -- 20.3102 0.3713 0.3616 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 6 -0.05 0.00 -0.04 0.07 0.02 0.02 -0.01 0.00 0.00 3 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 0.04 -0.01 0.01 4 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 0.01 0.00 0.02 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 -0.02 -0.01 0.00 0.00 7 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 8 1 0.31 -0.03 0.26 0.04 0.01 0.07 0.03 0.00 0.03 9 1 0.35 -0.11 0.30 0.44 -0.13 0.30 0.01 0.00 0.02 10 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 0.04 0.01 0.01 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 -- 916.1741 922.9797 938.2941 Red. masses -- 1.2168 1.1506 1.0719 Frc consts -- 0.6018 0.5775 0.5560 IR Inten -- 2.4991 29.0124 0.9556 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.02 -0.01 -0.03 0.00 0.00 0.01 2 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 3 1 0.34 0.20 0.20 -0.24 -0.01 -0.09 0.06 0.00 0.02 4 1 0.31 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 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 6 0.03 -0.01 0.05 -0.02 0.01 -0.03 0.00 0.00 -0.01 8 1 0.08 -0.02 0.07 -0.38 0.05 -0.32 0.01 0.02 -0.03 9 1 0.31 -0.05 0.02 0.38 -0.05 0.13 -0.01 0.01 -0.03 10 1 0.34 -0.20 0.20 -0.24 0.00 -0.09 -0.05 0.00 -0.02 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 -0.04 -0.14 16 1 -0.28 0.05 -0.13 -0.09 -0.01 -0.05 -0.42 0.03 -0.22 16 17 18 A A A Frequencies -- 984.0187 992.5802 1046.3067 Red. masses -- 1.4586 1.2839 1.0831 Frc consts -- 0.8321 0.7453 0.6986 IR Inten -- 4.6651 2.4577 1.3796 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 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 0.01 0.00 0.00 3 1 0.17 0.02 0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 4 1 -0.15 -0.02 -0.06 -0.27 0.11 0.42 0.27 0.06 0.16 5 1 0.49 0.05 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 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 8 1 -0.49 0.04 -0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 9 1 0.15 -0.02 0.06 -0.27 -0.11 0.42 -0.27 0.06 -0.16 10 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 11 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 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 0.26 -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 -- 1088.5369 1100.5807 1101.1111 Red. masses -- 1.5750 1.2098 1.3560 Frc consts -- 1.0995 0.8634 0.9686 IR Inten -- 0.1026 34.4407 0.7464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 -0.05 0.05 0.01 0.04 0.06 0.06 0.03 2 6 -0.01 -0.06 0.08 0.00 0.02 -0.03 -0.02 -0.03 0.01 3 1 0.37 -0.22 -0.02 -0.30 -0.03 -0.08 -0.29 -0.19 -0.16 4 1 -0.21 0.11 0.36 -0.21 -0.04 -0.13 -0.42 -0.01 -0.01 5 1 -0.01 -0.21 -0.02 0.01 0.07 0.01 0.00 -0.13 -0.04 6 6 0.02 -0.06 -0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 7 6 0.04 0.09 0.05 0.07 -0.03 0.05 -0.04 0.06 -0.02 8 1 0.01 -0.21 0.02 0.01 -0.03 0.00 0.00 -0.14 0.04 9 1 0.21 0.11 -0.36 -0.31 0.04 -0.12 0.34 0.01 -0.03 10 1 -0.37 -0.22 0.02 -0.37 0.08 -0.12 0.19 -0.18 0.13 11 6 -0.04 -0.01 -0.01 0.03 0.00 0.02 0.08 0.02 0.03 12 6 0.04 -0.01 0.01 0.05 -0.01 0.02 -0.07 0.01 -0.02 13 1 0.12 0.04 0.06 -0.27 -0.08 -0.13 -0.32 -0.11 -0.15 14 1 -0.20 0.01 -0.04 -0.39 0.11 -0.12 0.25 -0.02 0.06 15 1 0.19 0.01 0.04 -0.31 -0.10 -0.10 -0.35 -0.06 -0.09 16 1 -0.12 0.04 -0.06 -0.34 0.10 -0.17 0.23 -0.08 0.11 22 23 24 A A A Frequencies -- 1170.4668 1208.2090 1267.8497 Red. masses -- 1.4781 1.1963 1.1693 Frc consts -- 1.1931 1.0289 1.1075 IR Inten -- 0.0800 0.2404 0.4077 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 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 3 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 4 1 -0.02 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 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 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 8 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 9 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 10 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 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 -- 1353.5647 1370.8116 1393.0785 Red. masses -- 1.1953 1.2506 1.1028 Frc consts -- 1.2903 1.3846 1.2610 IR Inten -- 0.0216 0.4066 0.7692 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 6 0.04 0.02 -0.04 0.05 0.05 -0.05 0.03 -0.03 -0.03 3 1 -0.16 0.19 0.06 -0.15 0.36 0.14 -0.13 0.39 0.09 4 1 -0.10 0.03 0.11 -0.08 0.04 0.22 -0.21 0.02 0.40 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 -0.02 -0.03 0.03 7 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 8 1 0.09 0.13 -0.10 0.14 0.18 -0.13 0.03 0.12 -0.03 9 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 0.21 0.03 -0.40 10 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 0.13 0.39 -0.09 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 0.18 -0.10 15 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 -0.07 0.18 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 -- 1395.4330 1484.1242 1540.7076 Red. masses -- 1.1155 1.8371 3.8009 Frc consts -- 1.2798 2.3841 5.3160 IR Inten -- 0.2551 0.9737 3.6636 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 6 0.01 -0.02 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 3 1 -0.08 0.19 0.04 0.03 -0.42 -0.07 -0.19 -0.02 -0.08 4 1 -0.11 0.01 0.19 0.20 0.03 -0.43 -0.22 0.00 0.09 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 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.03 0.01 8 1 0.02 0.07 -0.02 0.09 0.07 -0.12 -0.12 -0.05 0.06 9 1 0.11 0.01 -0.19 0.20 -0.03 -0.43 -0.22 0.00 0.09 10 1 0.08 0.19 -0.04 0.02 0.42 -0.07 -0.19 0.02 -0.08 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 -0.36 -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 -- 1689.4860 1720.4960 3144.4001 Red. masses -- 6.6518 8.8719 1.0978 Frc consts -- 11.1865 15.4730 6.3954 IR Inten -- 3.8808 0.0639 0.0027 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 2 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 3 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.17 4 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.08 0.01 5 1 0.05 -0.36 0.01 0.07 0.00 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 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 8 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 9 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.08 -0.01 10 1 -0.07 0.21 0.09 0.12 -0.17 0.01 0.05 -0.06 -0.16 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 -- 3149.0518 3150.4939 3173.9451 Red. masses -- 1.0937 1.0912 1.1084 Frc consts -- 6.3899 6.3816 6.5791 IR Inten -- 3.0437 0.8347 7.6906 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.05 0.01 0.03 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 3 1 -0.16 -0.18 0.54 -0.13 -0.15 0.44 0.00 0.00 -0.01 4 1 0.04 -0.31 0.02 0.03 -0.26 0.02 -0.01 0.05 -0.01 5 1 0.14 0.13 -0.19 0.18 0.16 -0.24 -0.03 -0.03 0.05 6 6 -0.01 0.01 0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 7 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 8 1 0.13 -0.12 -0.17 -0.19 0.17 0.25 -0.04 0.03 0.05 9 1 0.04 0.29 0.02 -0.04 -0.29 -0.02 -0.01 -0.05 -0.01 10 1 -0.15 0.17 0.51 0.14 -0.16 -0.47 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 12 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.03 -0.01 0.06 13 1 0.02 -0.02 -0.03 -0.08 0.08 0.11 0.28 -0.30 -0.40 14 1 0.01 -0.02 -0.03 0.02 -0.07 -0.12 0.05 -0.22 -0.33 15 1 0.00 0.01 -0.02 -0.02 -0.08 0.12 0.05 0.21 -0.32 16 1 0.03 0.03 -0.04 0.08 0.08 -0.11 0.28 0.30 -0.40 37 38 39 A A A Frequencies -- 3174.3917 3183.2171 3187.0069 Red. masses -- 1.0851 1.0858 1.0508 Frc consts -- 6.4425 6.4824 6.2885 IR Inten -- 12.2559 42.2029 18.2546 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 2 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 3 1 -0.08 -0.08 0.26 0.07 0.07 -0.22 0.02 0.02 -0.06 4 1 0.03 -0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 5 1 -0.33 -0.29 0.43 0.35 0.31 -0.45 0.04 0.04 -0.06 6 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 7 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 8 1 0.33 -0.29 -0.42 0.35 -0.31 -0.45 0.04 -0.04 -0.06 9 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 10 1 0.08 -0.08 -0.26 0.07 -0.07 -0.22 0.02 -0.02 -0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 13 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.19 0.18 0.29 14 1 0.00 -0.01 -0.03 -0.01 0.02 0.04 0.09 -0.28 -0.49 15 1 0.00 -0.01 0.02 -0.01 -0.02 0.05 0.09 0.28 -0.50 16 1 0.00 0.00 0.00 0.05 0.05 -0.07 -0.19 -0.18 0.28 40 41 42 A A A Frequencies -- 3195.8789 3197.9789 3198.4763 Red. masses -- 1.0515 1.0550 1.0508 Frc consts -- 6.3275 6.3571 6.3337 IR Inten -- 1.1673 4.4524 41.6919 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.07 -0.10 0.24 -0.09 -0.13 0.30 0.06 0.09 -0.21 4 1 -0.05 0.44 -0.06 -0.07 0.62 -0.09 0.04 -0.37 0.05 5 1 -0.01 -0.01 0.01 0.02 0.02 -0.03 0.02 0.02 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 0.01 0.03 -0.01 8 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 -0.02 0.02 0.03 9 1 0.05 0.43 0.06 -0.06 -0.59 -0.08 -0.04 -0.42 -0.06 10 1 0.07 -0.10 -0.24 -0.08 0.12 0.28 -0.07 0.10 0.24 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 -0.05 0.05 0.07 0.17 -0.17 -0.25 14 1 0.06 -0.18 -0.31 0.01 -0.02 -0.03 0.06 -0.18 -0.33 15 1 -0.06 -0.18 0.31 0.01 0.04 -0.07 -0.06 -0.18 0.32 16 1 -0.15 -0.15 0.23 -0.03 -0.03 0.04 -0.18 -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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 -- 412.37277 467.71559 735.30435 X 0.99964 -0.00054 -0.02692 Y 0.00054 1.00000 -0.00004 Z 0.02692 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18518 0.11779 Rotational constants (GHZ): 4.37648 3.85863 2.45441 1 imaginary frequencies ignored. Zero-point vibrational energy 371803.7 (Joules/Mol) 88.86322 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.21 354.85 391.89 560.79 607.27 (Kelvin) 727.74 905.96 986.24 1049.46 1175.25 1260.68 1318.17 1327.96 1349.99 1415.78 1428.10 1505.40 1566.16 1583.49 1584.25 1684.04 1738.34 1824.15 1947.48 1972.29 2004.33 2007.71 2135.32 2216.73 2430.79 2475.41 4524.09 4530.78 4532.85 4566.59 4567.24 4579.93 4585.39 4598.15 4601.17 4601.89 Zero-point correction= 0.141613 (Hartree/Particle) Thermal correction to Energy= 0.147791 Thermal correction to Enthalpy= 0.148735 Thermal correction to Gibbs Free Energy= 0.112350 Sum of electronic and zero-point Energies= 0.253242 Sum of electronic and thermal Energies= 0.259420 Sum of electronic and thermal Enthalpies= 0.260364 Sum of electronic and thermal Free Energies= 0.223979 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.740 23.888 76.577 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.963 17.926 10.995 Vibration 1 0.617 1.906 2.713 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.210129D-51 -51.677513 -118.991872 Total V=0 0.288141D+14 13.459605 30.991885 Vib (Bot) 0.533302D-64 -64.273026 -147.994112 Vib (Bot) 1 0.138252D+01 0.140670 0.323905 Vib (Bot) 2 0.792598D+00 -0.100947 -0.232439 Vib (Bot) 3 0.708669D+00 -0.149557 -0.344367 Vib (Bot) 4 0.460682D+00 -0.336599 -0.775048 Vib (Bot) 5 0.415355D+00 -0.381581 -0.878622 Vib (Bot) 6 0.323254D+00 -0.490456 -1.129318 Vib (V=0) 0.731293D+01 0.864091 1.989644 Vib (V=0) 1 0.197015D+01 0.294500 0.678111 Vib (V=0) 2 0.143713D+01 0.157496 0.362648 Vib (V=0) 3 0.136730D+01 0.135864 0.312839 Vib (V=0) 4 0.117987D+01 0.071835 0.165407 Vib (V=0) 5 0.115002D+01 0.060704 0.139775 Vib (V=0) 6 0.109539D+01 0.039570 0.091113 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134808D+06 5.129716 11.811607 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000461 -0.000023173 -0.000025906 2 6 0.000029066 0.000026432 -0.000023785 3 1 -0.000001786 0.000014289 -0.000007267 4 1 0.000003454 0.000008795 -0.000018200 5 1 -0.000000082 -0.000006228 0.000027098 6 6 -0.000002288 -0.000027094 0.000016837 7 6 -0.000043662 0.000007295 -0.000075792 8 1 -0.000000053 -0.000000219 -0.000007719 9 1 -0.000002427 0.000005487 0.000007567 10 1 0.000007565 0.000010603 0.000011935 11 6 -0.000083378 -0.000023076 0.000052111 12 6 0.000094842 0.000010149 0.000036073 13 1 -0.000004161 0.000010799 -0.000010763 14 1 0.000019701 -0.000010204 0.000009937 15 1 -0.000018723 -0.000012255 0.000010534 16 1 0.000001471 0.000008400 -0.000002660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094842 RMS 0.000027422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093258 RMS 0.000020941 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 --- -0.10159 0.01162 0.01335 0.01428 0.01970 Eigenvalues --- 0.02150 0.02547 0.02658 0.02732 0.03319 Eigenvalues --- 0.04949 0.05138 0.08182 0.08774 0.09663 Eigenvalues --- 0.10125 0.11274 0.11334 0.11600 0.11848 Eigenvalues --- 0.12236 0.13071 0.13287 0.14727 0.18211 Eigenvalues --- 0.21143 0.33507 0.33737 0.34938 0.35048 Eigenvalues --- 0.35289 0.36414 0.36659 0.36926 0.37476 Eigenvalues --- 0.37770 0.42660 0.54218 0.66831 0.69804 Eigenvalues --- 0.90472 1.323501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13659 -0.01003 -0.00064 0.54078 0.08086 R6 R7 R8 R9 R10 1 0.00399 0.13695 0.05260 -0.13655 0.00398 R11 R12 R13 R14 R15 1 -0.00061 -0.00996 0.54038 0.08093 0.05224 R16 R17 R18 R19 R20 1 -0.17015 -0.01118 -0.00484 -0.00481 -0.01116 A1 A2 A3 A4 A5 1 0.04752 0.03037 -0.00522 0.00173 0.05344 A6 A7 A8 A9 A10 1 -0.05200 0.05342 -0.05198 0.00171 0.03028 A11 A12 A13 A14 A15 1 0.04737 -0.00528 0.07379 0.05652 -0.01816 A16 A17 A18 D1 D2 1 0.05645 0.07373 -0.01813 -0.15921 -0.17442 D3 D4 D5 D6 D7 1 0.04395 0.02874 0.00004 0.02027 -0.02021 D8 D9 D10 D11 D12 1 0.00002 -0.02862 0.17430 -0.04384 0.15909 D13 D14 D15 D16 1 0.28124 0.00002 -0.00003 -0.28125 Angle between quadratic step and forces= 73.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044043 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61146 0.00002 0.00000 -0.00009 -0.00009 2.61137 R2 2.08018 0.00000 0.00000 -0.00006 -0.00006 2.08012 R3 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07657 R4 4.00399 -0.00004 0.00000 0.00078 0.00078 4.00476 R5 4.51717 0.00002 0.00000 0.00082 0.00082 4.51800 R6 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R7 2.64076 -0.00002 0.00000 0.00005 0.00005 2.64081 R8 4.47681 -0.00003 0.00000 -0.00048 -0.00048 4.47633 R9 2.61148 -0.00003 0.00000 -0.00011 -0.00011 2.61137 R10 2.08215 0.00000 0.00000 0.00001 0.00001 2.08216 R11 2.07656 0.00000 0.00000 0.00001 0.00001 2.07657 R12 2.08014 -0.00001 0.00000 -0.00002 -0.00002 2.08012 R13 4.00492 -0.00006 0.00000 -0.00016 -0.00016 4.00476 R14 4.51821 0.00001 0.00000 -0.00022 -0.00022 4.51800 R15 4.47631 0.00000 0.00000 0.00002 0.00002 4.47633 R16 2.61338 0.00009 0.00000 -0.00001 -0.00001 2.61337 R17 2.07912 -0.00002 0.00000 -0.00003 -0.00003 2.07909 R18 2.07801 0.00000 0.00000 -0.00002 -0.00002 2.07799 R19 2.07800 0.00000 0.00000 -0.00001 -0.00001 2.07799 R20 2.07909 -0.00001 0.00000 0.00000 0.00000 2.07909 A1 2.11603 -0.00001 0.00000 0.00007 0.00007 2.11610 A2 2.09436 0.00000 0.00000 0.00002 0.00002 2.09437 A3 2.00248 0.00001 0.00000 0.00017 0.00017 2.00265 A4 2.08815 0.00000 0.00000 0.00003 0.00003 2.08819 A5 2.11501 0.00000 0.00000 0.00005 0.00005 2.11506 A6 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A7 2.11498 0.00001 0.00000 0.00008 0.00008 2.11506 A8 2.06644 0.00000 0.00000 -0.00008 -0.00008 2.06635 A9 2.08821 -0.00001 0.00000 -0.00003 -0.00003 2.08819 A10 2.09444 -0.00001 0.00000 -0.00007 -0.00007 2.09437 A11 2.11614 0.00000 0.00000 -0.00003 -0.00003 2.11610 A12 2.00265 0.00001 0.00000 0.00000 0.00000 2.00265 A13 2.09416 0.00001 0.00000 0.00007 0.00007 2.09422 A14 2.09426 0.00003 0.00000 0.00028 0.00028 2.09454 A15 2.01212 -0.00003 0.00000 -0.00014 -0.00014 2.01197 A16 2.09429 0.00003 0.00000 0.00025 0.00025 2.09454 A17 2.09424 0.00000 0.00000 -0.00002 -0.00002 2.09422 A18 2.01210 -0.00002 0.00000 -0.00012 -0.00012 2.01197 D1 -2.71673 0.00002 0.00000 0.00034 0.00034 -2.71639 D2 0.60460 0.00002 0.00000 -0.00017 -0.00017 0.60442 D3 0.01011 0.00002 0.00000 0.00110 0.00110 0.01121 D4 -2.95174 0.00001 0.00000 0.00058 0.00058 -2.95116 D5 0.00005 0.00001 0.00000 -0.00005 -0.00005 0.00000 D6 2.96482 0.00000 0.00000 -0.00027 -0.00027 2.96455 D7 -2.96399 0.00000 0.00000 -0.00056 -0.00056 -2.96455 D8 0.00079 -0.00001 0.00000 -0.00079 -0.00079 0.00000 D9 2.95105 0.00000 0.00000 0.00011 0.00011 2.95116 D10 -0.60425 -0.00002 0.00000 -0.00018 -0.00018 -0.60442 D11 -0.01156 0.00001 0.00000 0.00035 0.00035 -0.01121 D12 2.71634 -0.00001 0.00000 0.00006 0.00006 2.71639 D13 2.69616 0.00002 0.00000 0.00051 0.00051 2.69667 D14 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D15 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D16 -2.69646 -0.00002 0.00000 -0.00021 -0.00021 -2.69667 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001665 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-4.922038D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1008 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1188 -DE/DX = 0.0 ! ! R5 R(1,13) 2.3904 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1018 -DE/DX = 0.0 ! ! R7 R(2,6) 1.3974 -DE/DX = 0.0 ! ! R8 R(3,11) 2.369 -DE/DX = 0.0 ! ! R9 R(6,7) 1.3819 -DE/DX = 0.0 ! ! R10 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R12 R(7,10) 1.1008 -DE/DX = 0.0 ! ! R13 R(7,12) 2.1193 -DE/DX = -0.0001 ! ! R14 R(7,16) 2.3909 -DE/DX = 0.0 ! ! R15 R(10,12) 2.3688 -DE/DX = 0.0 ! ! R16 R(11,12) 1.3829 -DE/DX = 0.0001 ! ! R17 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0996 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0996 -DE/DX = 0.0 ! ! R20 R(12,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.2398 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9979 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.7335 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6423 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.1809 -DE/DX = 0.0 ! ! A6 A(5,2,6) 118.3937 -DE/DX = 0.0 ! ! A7 A(2,6,7) 121.1795 -DE/DX = 0.0 ! ! A8 A(2,6,8) 118.3981 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.6458 -DE/DX = 0.0 ! ! A10 A(6,7,9) 120.0028 -DE/DX = 0.0 ! ! A11 A(6,7,10) 121.2457 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.7432 -DE/DX = 0.0 ! ! A13 A(12,11,13) 119.9865 -DE/DX = 0.0 ! ! A14 A(12,11,15) 119.9925 -DE/DX = 0.0 ! ! A15 A(13,11,15) 115.2859 -DE/DX = 0.0 ! ! A16 A(11,12,14) 119.9939 -DE/DX = 0.0 ! ! A17 A(11,12,16) 119.9912 -DE/DX = 0.0 ! ! A18 A(14,12,16) 115.2847 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -155.6574 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 34.6409 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.5793 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -169.1224 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0027 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 169.8718 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -169.824 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 0.0451 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) 169.0825 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) -34.6208 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) -0.6621 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 155.6345 -DE/DX = 0.0 ! ! D13 D(13,11,12,14) 154.4788 -DE/DX = 0.0 ! ! D14 D(13,11,12,16) -0.0148 -DE/DX = 0.0 ! ! D15 D(15,11,12,14) -0.0023 -DE/DX = 0.0 ! ! D16 D(15,11,12,16) -154.4959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C6H10|PCUSER|21-Mar-2011|0||#N Geom=AllChec k Guess=Read SCRF=Check GenChk RAM1/ZDO Freq||TS_GUESS_3_kga08||0,1|C, -1.7221590881,-0.5535920357,0.088980847|C,-1.0179213406,0.5887041991,0 .4190116266|H,-1.3154864918,-1.5550985027,0.2971346809|H,-2.815285544, -0.5139637147,-0.0161099237|H,-1.5593847121,1.533877872,0.5848342432|C ,0.3767856009,0.6267954932,0.3405783135|C,1.1006910245,-0.4765047663,- 0.0698272706|H,0.8813005917,1.6003824006,0.4483287722|H,2.1712230881,- 0.3777510811,-0.2972576308|H,0.7748931752,-1.4980498828,0.1791302746|C ,-1.1060669757,-0.7667826167,-1.9270489614|C,0.274181294,-0.7295845802 ,-2.0048523299|H,-1.6346389807,-1.7296479954,-1.9902438007|H,0.7805108 202,0.1802048296,-2.3585463402|H,-1.697003605,0.113465209,-2.218860830 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