Entering Link 1 = C:\G03W\l1.exe PID= 3436. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 23-Mar-2011 ****************************************** %chk=H:\Lab Reports\Year 3\Computational\Module 3\new diels alder\optfreq_nonpla narbutadiene_am1.chk --------------------------------------- # opt=calcfc freq am1 geom=connectivity --------------------------------------- 1/10=4,14=-1,18=50,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/10=4,14=-1,18=50/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ----------------------------- opt freq non planar butadiene ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.13003 0.78947 0. H -0.59687 -0.13823 0. H -2.20003 0.78947 0. C -0.45476 1.96445 0. H -0.98792 2.89216 0. C 1.08524 1.96445 0. C 1.80187 0.91763 0.38557 H 1.54184 2.90175 -0.34521 H 2.90013 0.91763 0.38559 H 1.34527 -0.01968 0.73078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.54 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3259 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0983 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0983 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.2269 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.8865 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.2269 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 122.7159 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 114.5661 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 122.718 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 122.7159 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 122.718 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 114.5661 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(1,4,6,7) -20.22 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,8) 159.7813 calculate D2E/DX2 analytically ! ! D6 D(5,4,6,7) 159.78 calculate D2E/DX2 analytically ! ! D7 D(4,6,7,9) -179.9988 calculate D2E/DX2 analytically ! ! D8 D(4,6,7,10) 0.0016 calculate D2E/DX2 analytically ! ! D9 D(8,6,7,9) -0.0002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 40 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130031 0.789474 0.000000 2 1 0 -0.596867 -0.138231 0.000000 3 1 0 -2.200031 0.789474 0.000000 4 6 0 -0.454757 1.964451 0.000000 5 1 0 -0.987920 2.892156 0.000000 6 6 0 1.085243 1.964451 0.000000 7 6 0 1.801867 0.917628 0.385571 8 1 0 1.541838 2.901753 -0.345208 9 1 0 2.900134 0.917634 0.385589 10 1 0 1.345273 -0.019675 0.730775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 C 2.959918 2.649043 4.022471 2.517311 3.439526 8 H 3.423416 3.732925 4.310739 2.232508 2.553221 9 H 4.050596 3.673220 5.116325 3.535505 4.377714 10 H 2.704789 2.078460 3.709169 2.776850 3.802181 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.474651 -0.543180 -0.061578 2 1 0 -0.967208 -1.461482 -0.271631 3 1 0 -2.539720 -0.533859 0.040604 4 6 0 -0.773024 0.608123 0.075491 5 1 0 -1.280467 1.526426 0.285544 6 6 0 0.759879 0.594708 -0.071574 7 6 0 1.482636 -0.509267 0.058486 8 1 0 1.205922 1.573610 -0.292883 9 1 0 2.575843 -0.518831 -0.046376 10 1 0 1.036592 -1.488170 0.279791 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7054165 5.9145113 4.5937940 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.6619568286 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) Virtual (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: 11 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= 0.689D+00 DiagD=T ESCF= 5.426208 Diff= 0.109D+01 RMSDP= 0.302D+00. It= 2 PL= 0.541D-01 DiagD=T ESCF= 1.875687 Diff=-0.355D+01 RMSDP= 0.786D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 1.615003 Diff=-0.261D+00 RMSDP= 0.335D-02. It= 4 PL= 0.757D-03 DiagD=F ESCF= 1.581132 Diff=-0.339D-01 RMSDP= 0.311D-03. It= 5 PL= 0.361D-03 DiagD=F ESCF= 1.590213 Diff= 0.908D-02 RMSDP= 0.142D-03. 3-point extrapolation. It= 6 PL= 0.171D-03 DiagD=F ESCF= 1.590165 Diff=-0.480D-04 RMSDP= 0.121D-03. It= 7 PL= 0.869D-03 DiagD=F ESCF= 1.589535 Diff=-0.630D-03 RMSDP= 0.379D-03. It= 8 PL= 0.460D-03 DiagD=F ESCF= 1.590248 Diff= 0.713D-03 RMSDP= 0.179D-03. It= 9 PL= 0.214D-03 DiagD=F ESCF= 1.590173 Diff=-0.748D-04 RMSDP= 0.156D-03. It= 10 PL= 0.177D-04 DiagD=F ESCF= 1.590134 Diff=-0.392D-04 RMSDP= 0.583D-05. It= 11 PL= 0.826D-05 DiagD=F ESCF= 1.590151 Diff= 0.173D-04 RMSDP= 0.289D-05. It= 12 PL= 0.434D-05 DiagD=F ESCF= 1.590151 Diff=-0.212D-07 RMSDP= 0.303D-05. It= 13 PL= 0.429D-06 DiagD=F ESCF= 1.590151 Diff=-0.157D-07 RMSDP= 0.161D-06. It= 14 PL= 0.193D-06 DiagD=F ESCF= 1.590151 Diff= 0.774D-08 RMSDP= 0.814D-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. Maximum difference in off-diagonal FC elements: I= 10 J= 2 Difference= 8.7466431234D-05 Max difference between analytic and numerical forces: I= 16 Difference= 6.3305496252D-05 Energy= 0.058438130139 NIter= 15. Dipole moment= 0.006962 0.000354 -0.000298 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.31151 -1.12686 -0.87331 -0.71224 -0.61823 Alpha occ. eigenvalues -- -0.54528 -0.51974 -0.46131 -0.43404 -0.42492 Alpha occ. eigenvalues -- -0.34978 Alpha virt. eigenvalues -- 0.02322 0.07587 0.13603 0.15125 0.16128 Alpha virt. eigenvalues -- 0.17260 0.18619 0.19447 0.20524 0.20888 Alpha virt. eigenvalues -- 0.21879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.216265 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.885250 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887009 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142988 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871355 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.134284 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.215295 0.000000 0.000000 0.000000 8 H 0.000000 0.874655 0.000000 0.000000 9 H 0.000000 0.000000 0.885953 0.000000 10 H 0.000000 0.000000 0.000000 0.886946 Mulliken atomic charges: 1 1 C -0.216265 2 H 0.114750 3 H 0.112991 4 C -0.142988 5 H 0.128645 6 C -0.134284 7 C -0.215295 8 H 0.125345 9 H 0.114047 10 H 0.113054 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011476 2 H 0.000000 3 H 0.000000 4 C -0.014343 5 H 0.000000 6 C -0.008938 7 C 0.011805 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.219671 2 H 0.089452 3 H 0.106214 4 C -0.084982 5 H 0.101250 6 C -0.063301 7 C -0.213782 8 H 0.095439 9 H 0.104190 10 H 0.085260 Sum of APT charges= 0.00007 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024005 2 H 0.000000 3 H 0.000000 4 C 0.016268 5 H 0.000000 6 C 0.032138 7 C -0.024332 8 H 0.000000 9 H 0.000000 10 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 0.024933418 0.045196904 -0.000066621 2 1 0.003940305 -0.019935712 -0.000588194 3 1 -0.019295410 -0.004847598 -0.000106911 4 6 0.054785546 -0.045798560 0.000695334 5 1 -0.001450750 0.019613043 -0.000436272 6 6 -0.065499727 0.009251620 -0.001916963 7 6 0.003115360 -0.004497119 0.001735039 8 1 -0.001264218 0.000647497 0.000167212 9 1 -0.000245098 0.000794418 -0.000331972 10 1 0.000980575 -0.000424493 0.000849348 ------------------------------------------------------------------- Cartesian Forces: Max 0.065499727 RMS 0.021116434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062913101 RMS 0.014192064 Search for a local minimum. Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. RFO step: Lambda= 3.83546292D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07383054 RMS(Int)= 0.00521832 Iteration 2 RMS(Cart)= 0.00789083 RMS(Int)= 0.00003597 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00003493 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01925 0.00000 0.05043 0.05043 2.07243 R2 2.02201 0.01930 0.00000 0.04768 0.04768 2.06969 R3 2.56096 -0.02247 0.00000 -0.03668 -0.03668 2.52428 R4 2.02201 0.01773 0.00000 0.06205 0.06205 2.08406 R5 2.91018 -0.06291 0.00000 -0.22172 -0.22172 2.68845 R6 2.50562 0.00599 0.00000 0.01995 0.01995 2.52557 R7 2.07542 -0.00003 0.00000 0.01440 0.01440 2.08982 R8 2.07542 -0.00025 0.00000 -0.00248 -0.00248 2.07295 R9 2.07542 0.00022 0.00000 0.00021 0.00021 2.07562 A1 2.09241 -0.00766 0.00000 -0.08142 -0.08142 2.01099 A2 2.09836 0.00552 0.00000 0.03698 0.03697 2.13533 A3 2.09241 0.00214 0.00000 0.04444 0.04444 2.13685 A4 2.09836 0.00302 0.00000 -0.00526 -0.00527 2.09308 A5 2.09241 0.01118 0.00000 0.08394 0.08393 2.17635 A6 2.09241 -0.01420 0.00000 -0.07867 -0.07868 2.01374 A7 2.14180 0.00499 0.00000 0.03790 0.03790 2.17970 A8 1.99956 -0.00392 0.00000 0.01583 0.01582 2.01538 A9 2.14183 -0.00106 0.00000 -0.05373 -0.05374 2.08810 A10 2.14180 -0.00201 0.00000 -0.00386 -0.00386 2.13794 A11 2.14183 0.00223 0.00000 -0.00363 -0.00363 2.13820 A12 1.99956 -0.00022 0.00000 0.00748 0.00748 2.00704 D1 3.14159 -0.00118 0.00000 -0.01127 -0.01136 3.13024 D2 0.00000 0.00016 0.00000 -0.00447 -0.00438 -0.00438 D3 0.00000 0.00019 0.00000 -0.00660 -0.00660 -0.00660 D4 -0.35291 -0.00157 0.00000 0.02162 0.02163 -0.33128 D5 2.78871 -0.00015 0.00000 0.02651 0.02658 2.81529 D6 2.78869 -0.00024 0.00000 0.02840 0.02832 2.81700 D7 -3.14157 0.00074 0.00000 -0.00214 -0.00221 3.13940 D8 0.00003 -0.00114 0.00000 -0.00702 -0.00702 -0.00699 D9 0.00000 -0.00080 0.00000 -0.00743 -0.00736 -0.00736 Item Value Threshold Converged? Maximum Force 0.062913 0.000450 NO RMS Force 0.014192 0.000300 NO Maximum Displacement 0.190887 0.001800 NO RMS Displacement 0.075254 0.001200 NO Predicted change in Energy=-1.082660D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132843 0.803646 0.000412 2 1 0 -0.685007 -0.197391 0.009633 3 1 0 -2.227813 0.824975 -0.010548 4 6 0 -0.394561 1.916868 -0.002588 5 1 0 -0.886907 2.903497 -0.022829 6 6 0 1.027762 1.945337 0.010698 7 6 0 1.809255 0.927424 0.383906 8 1 0 1.487470 2.897445 -0.313553 9 1 0 2.904296 0.991837 0.376937 10 1 0 1.403097 -0.034524 0.724661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096684 0.000000 3 H 1.095233 1.850917 0.000000 4 C 1.335790 2.134151 2.133802 0.000000 5 H 2.114332 3.107624 2.473546 1.102838 0.000000 6 C 2.443722 2.743148 3.443026 1.422669 2.141297 7 C 2.969567 2.761636 4.057587 2.446463 3.367431 8 H 3.368769 3.795011 4.265005 2.144823 2.392117 9 H 4.059024 3.798983 5.149421 3.447053 4.264678 10 H 2.767320 2.213136 3.802997 2.751072 3.799320 6 7 8 9 10 6 C 0.000000 7 C 1.336474 0.000000 8 H 1.105884 2.114468 0.000000 9 H 2.136510 1.096956 2.472956 0.000000 10 H 2.137865 1.098372 3.111502 1.851466 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.483394 -0.507993 -0.049669 2 1 0 -1.072501 -1.503300 -0.257631 3 1 0 -2.572855 -0.465218 0.054169 4 6 0 -0.709892 0.575164 0.063469 5 1 0 -1.166635 1.559012 0.262670 6 6 0 0.707170 0.575074 -0.062712 7 6 0 1.484522 -0.506283 0.049329 8 1 0 1.166829 1.560599 -0.263795 9 1 0 2.575357 -0.461518 -0.057385 10 1 0 1.079375 -1.505341 0.259473 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6863444 6.0331068 4.7086044 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.2066521950 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) Virtual (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: 11 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= 0.689D+00 DiagD=T ESCF= 5.022687 Diff= 0.686D+00 RMSDP= 0.302D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 1.605246 Diff=-0.342D+01 RMSDP= 0.724D-02. It= 3 PL= 0.135D-01 DiagD=F ESCF= 1.371824 Diff=-0.233D+00 RMSDP= 0.301D-02. It= 4 PL= 0.117D-02 DiagD=F ESCF= 1.342451 Diff=-0.294D-01 RMSDP= 0.255D-03. It= 5 PL= 0.513D-03 DiagD=F ESCF= 1.350244 Diff= 0.779D-02 RMSDP= 0.114D-03. It= 6 PL= 0.227D-03 DiagD=F ESCF= 1.350206 Diff=-0.381D-04 RMSDP= 0.962D-04. It= 7 PL= 0.196D-04 DiagD=F ESCF= 1.350187 Diff=-0.186D-04 RMSDP= 0.887D-05. It= 8 PL= 0.910D-05 DiagD=F ESCF= 1.350195 Diff= 0.750D-05 RMSDP= 0.488D-05. 3-point extrapolation. It= 9 PL= 0.454D-05 DiagD=F ESCF= 1.350195 Diff=-0.613D-07 RMSDP= 0.530D-05. It= 10 PL= 0.564D-04 DiagD=F ESCF= 1.350192 Diff=-0.295D-05 RMSDP= 0.288D-04. It= 11 PL= 0.266D-04 DiagD=F ESCF= 1.350196 Diff= 0.388D-05 RMSDP= 0.160D-04. It= 12 PL= 0.141D-04 DiagD=F ESCF= 1.350195 Diff=-0.657D-06 RMSDP= 0.180D-04. It= 13 PL= 0.132D-05 DiagD=F ESCF= 1.350194 Diff=-0.563D-06 RMSDP= 0.121D-05. It= 14 PL= 0.707D-06 DiagD=F ESCF= 1.350195 Diff= 0.261D-06 RMSDP= 0.697D-06. 3-point extrapolation. It= 15 PL= 0.407D-06 DiagD=F ESCF= 1.350195 Diff=-0.126D-08 RMSDP= 0.906D-06. It= 16 PL= 0.230D-05 DiagD=F ESCF= 1.350195 Diff=-0.660D-08 RMSDP= 0.169D-05. It= 17 PL= 0.979D-06 DiagD=F ESCF= 1.350195 Diff= 0.958D-08 RMSDP= 0.966D-06. It= 18 PL= 0.578D-06 DiagD=F ESCF= 1.350195 Diff=-0.241D-08 RMSDP= 0.130D-05. It= 19 PL= 0.387D-07 DiagD=F ESCF= 1.350195 Diff=-0.277D-08 RMSDP= 0.157D-07. Energy= 0.049619711764 NIter= 20. Dipole moment= 0.000695 -0.018125 -0.000476 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001536032 -0.000776687 0.000010194 2 1 -0.000436475 -0.001411346 -0.000069828 3 1 -0.001301723 0.000258863 -0.000099151 4 6 -0.024934865 -0.000759587 -0.000227681 5 1 -0.001224671 0.001930412 -0.000202059 6 6 0.027218588 0.000986251 0.000082569 7 6 0.001457473 -0.001001544 0.000396972 8 1 0.000057279 0.000372150 0.000058051 9 1 0.000060860 0.000502533 -0.000044335 10 1 0.000639565 -0.000101045 0.000095268 ------------------------------------------------------------------- Cartesian Forces: Max 0.027218588 RMS 0.006783589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029447259 RMS 0.005620337 Search for a local minimum. Step number 2 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.6207332E-02 0.9053678E-02 0.6856144 Update second derivatives using D2CorL and points 1 2 Trust test= 8.15D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 3.44693840D-04. Quartic linear search produced a step of -0.17298. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.12145605 RMS(Int)= 0.06803197 Iteration 2 RMS(Cart)= 0.11233672 RMS(Int)= 0.00696384 Iteration 3 RMS(Cart)= 0.01118485 RMS(Int)= 0.00004654 Iteration 4 RMS(Cart)= 0.00006834 RMS(Int)= 0.00001604 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07243 0.00111 -0.00872 0.00714 -0.00158 2.07085 R2 2.06969 0.00131 -0.00825 0.01007 0.00182 2.07151 R3 2.52428 0.00342 0.00634 -0.00775 -0.00140 2.52287 R4 2.08406 0.00228 -0.01073 0.01276 0.00203 2.08609 R5 2.68845 0.02945 0.03835 0.01177 0.05013 2.73858 R6 2.52557 0.00184 -0.00345 0.00080 -0.00265 2.52292 R7 2.08982 0.00033 -0.00249 0.00303 0.00054 2.09035 R8 2.07295 0.00009 0.00043 0.00127 0.00170 2.07464 R9 2.07562 -0.00012 -0.00004 -0.00236 -0.00240 2.07323 A1 2.01099 -0.00051 0.01408 -0.02405 -0.00997 2.00103 A2 2.13533 0.00151 -0.00640 0.02419 0.01779 2.15312 A3 2.13685 -0.00100 -0.00769 -0.00014 -0.00783 2.12903 A4 2.09308 -0.00240 0.00091 -0.00774 -0.00685 2.08623 A5 2.17635 0.00431 -0.01452 0.04576 0.03122 2.20756 A6 2.01374 -0.00191 0.01361 -0.03795 -0.02437 1.98937 A7 2.17970 0.00386 -0.00656 0.03745 0.03088 2.21058 A8 2.01538 -0.00202 -0.00274 -0.01916 -0.02190 1.99348 A9 2.08810 -0.00185 0.00930 -0.01826 -0.00897 2.07912 A10 2.13794 -0.00111 0.00067 -0.01324 -0.01258 2.12536 A11 2.13820 0.00122 0.00063 0.01709 0.01772 2.15592 A12 2.00704 -0.00011 -0.00129 -0.00385 -0.00515 2.00189 D1 3.13024 -0.00032 0.00196 0.00545 0.00745 3.13769 D2 -0.00438 0.00019 0.00076 -0.00763 -0.00691 -0.01129 D3 -0.00660 0.00014 0.00114 0.00598 0.00712 0.00052 D4 -0.33128 -0.00039 -0.00374 0.42426 0.42049 0.08921 D5 2.81529 0.00015 -0.00460 0.41694 0.41233 -3.05556 D6 2.81700 0.00010 -0.00490 0.41163 0.40677 -3.05942 D7 3.13940 0.00039 0.00038 0.00208 0.00247 -3.14132 D8 -0.00699 -0.00009 0.00121 0.00128 0.00249 -0.00450 D9 -0.00736 -0.00017 0.00127 0.00969 0.01096 0.00360 Item Value Threshold Converged? Maximum Force 0.029447 0.000450 NO RMS Force 0.005620 0.000300 NO Maximum Displacement 0.613155 0.001800 NO RMS Displacement 0.236501 0.001200 NO Predicted change in Energy=-1.268766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177894 0.813897 0.078873 2 1 0 -0.788525 -0.178137 0.334100 3 1 0 -2.265619 0.859000 -0.049456 4 6 0 -0.402776 1.890341 -0.072161 5 1 0 -0.862305 2.859399 -0.333656 6 6 0 1.037289 1.943618 0.081263 7 6 0 1.853575 0.911501 0.306708 8 1 0 1.465709 2.959651 -0.006729 9 1 0 2.938411 1.044352 0.410460 10 1 0 1.506882 -0.124510 0.407324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095847 0.000000 3 H 1.096197 1.845149 0.000000 4 C 1.335047 2.143000 2.129404 0.000000 5 H 2.110416 3.110943 2.460011 1.103912 0.000000 6 C 2.486627 2.810582 3.478891 1.449195 2.149249 7 C 3.041585 2.858103 4.134896 2.488532 3.402996 8 H 3.405910 3.878588 4.282215 2.153820 2.352994 9 H 4.136064 3.923055 5.227600 3.480252 4.277097 10 H 2.862955 2.297201 3.925265 2.817148 3.881471 6 7 8 9 10 6 C 0.000000 7 C 1.335071 0.000000 8 H 1.106168 2.107986 0.000000 9 H 2.128689 1.097854 2.451790 0.000000 10 H 2.145691 1.097104 3.112103 1.848113 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.520763 -0.504386 -0.013050 2 1 0 1.145023 -1.532821 -0.058014 3 1 0 2.613264 -0.417353 0.009625 4 6 0 0.725210 0.567307 0.017294 5 1 0 1.172120 1.575523 0.066219 6 6 0 -0.723600 0.566193 -0.016070 7 6 0 -1.520714 -0.504417 0.012562 8 1 0 -1.177067 1.573826 -0.067564 9 1 0 -2.614266 -0.411917 -0.016977 10 1 0 -1.149024 -1.535440 0.062291 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1273654 5.7871051 4.5449971 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.7643071161 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) Virtual (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: 11 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= 0.954D+00 DiagD=T ESCF= 62.327077 Diff= 0.580D+02 RMSDP= 0.302D+00. It= 2 PL= 0.284D+00 DiagD=T ESCF= 6.956047 Diff=-0.554D+02 RMSDP= 0.393D-01. It= 3 PL= 0.129D+00 DiagD=T ESCF= 2.151365 Diff=-0.480D+01 RMSDP= 0.271D-01. It= 4 PL= 0.112D-01 DiagD=T ESCF= 0.551480 Diff=-0.160D+01 RMSDP= 0.333D-02. It= 5 PL= 0.348D-02 DiagD=F ESCF= 1.333335 Diff= 0.782D+00 RMSDP= 0.826D-03. It= 6 PL= 0.109D-02 DiagD=F ESCF= 1.331235 Diff=-0.210D-02 RMSDP= 0.452D-03. It= 7 PL= 0.140D-03 DiagD=F ESCF= 1.330775 Diff=-0.460D-03 RMSDP= 0.430D-04. It= 8 PL= 0.695D-04 DiagD=F ESCF= 1.330930 Diff= 0.155D-03 RMSDP= 0.211D-04. It= 9 PL= 0.334D-04 DiagD=F ESCF= 1.330929 Diff=-0.124D-05 RMSDP= 0.221D-04. It= 10 PL= 0.235D-05 DiagD=F ESCF= 1.330928 Diff=-0.908D-06 RMSDP= 0.184D-05. It= 11 PL= 0.842D-06 DiagD=F ESCF= 1.330929 Diff= 0.403D-06 RMSDP= 0.102D-05. 3-point extrapolation. It= 12 PL= 0.383D-06 DiagD=F ESCF= 1.330929 Diff=-0.277D-08 RMSDP= 0.101D-05. It= 13 PL= 0.688D-04 DiagD=F ESCF= 1.330877 Diff=-0.520D-04 RMSDP= 0.994D-04. It= 14 PL= 0.370D-04 DiagD=F ESCF= 1.330941 Diff= 0.645D-04 RMSDP= 0.564D-04. It= 15 PL= 0.170D-04 DiagD=F ESCF= 1.330933 Diff=-0.841D-05 RMSDP= 0.605D-04. It= 16 PL= 0.360D-05 DiagD=F ESCF= 1.330926 Diff=-0.678D-05 RMSDP= 0.640D-05. 4-point extrapolation. It= 17 PL= 0.182D-05 DiagD=F ESCF= 1.330929 Diff= 0.275D-05 RMSDP= 0.369D-05. It= 18 PL= 0.159D-05 DiagD=F ESCF= 1.330929 Diff= 0.412D-07 RMSDP= 0.213D-04. It= 19 PL= 0.403D-05 DiagD=F ESCF= 1.330928 Diff=-0.646D-06 RMSDP= 0.797D-05. It= 20 PL= 0.215D-05 DiagD=F ESCF= 1.330929 Diff= 0.633D-06 RMSDP= 0.456D-05. 3-point extrapolation. It= 21 PL= 0.116D-05 DiagD=F ESCF= 1.330929 Diff=-0.549D-07 RMSDP= 0.590D-05. It= 22 PL= 0.637D-05 DiagD=F ESCF= 1.330928 Diff=-0.297D-06 RMSDP= 0.112D-04. It= 23 PL= 0.282D-05 DiagD=F ESCF= 1.330929 Diff= 0.430D-06 RMSDP= 0.638D-05. It= 24 PL= 0.155D-05 DiagD=F ESCF= 1.330929 Diff=-0.108D-06 RMSDP= 0.839D-05. It= 25 PL= 0.694D-07 DiagD=F ESCF= 1.330929 Diff=-0.120D-06 RMSDP= 0.764D-07. Energy= 0.048911683948 NIter= 26. Dipole moment= -0.000675 -0.015335 -0.001042 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002024822 0.000269228 -0.000388352 2 1 0.001131881 -0.000861529 0.000595932 3 1 -0.001122094 0.000447673 -0.000225875 4 6 0.000499794 -0.000825876 0.000581331 5 1 -0.000795735 0.001152383 -0.000308712 6 6 0.000810009 -0.000094216 -0.000121832 7 6 -0.001434242 -0.000330095 0.000390382 8 1 -0.000369055 0.000177400 -0.000103845 9 1 0.000081570 0.000125443 -0.000137452 10 1 -0.000826951 -0.000060411 -0.000281577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002024822 RMS 0.000719336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003780662 RMS 0.001343740 Search for a local minimum. Step number 3 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1172472E-02 0.8325794E-02 0.1408241 Update second derivatives using D2CorL and points 2 3 Trust test= 5.58D-01 RLast= 7.21D-01 DXMaxT set to 4.24D-01 SLEqF1 Cycle: 301 ErM:0.192659E-04 ErN:0.752982E-05 Conv:0.609328E-10 SLEqF1 Cycle: 301 ErM:0.167402E-04 ErN:0.653299E-05 Conv:0.609328E-10 RFO step: Lambda= 1.51205644D-04. Quartic linear search produced a step of -0.20067. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.13088718 RMS(Int)= 0.09684722 Iteration 2 RMS(Cart)= 0.11261181 RMS(Int)= 0.03369726 Iteration 3 RMS(Cart)= 0.06079921 RMS(Int)= 0.00145485 Iteration 4 RMS(Cart)= 0.00219406 RMS(Int)= 0.00002531 Iteration 5 RMS(Cart)= 0.00000184 RMS(Int)= 0.00002529 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07085 0.00132 0.00032 0.00356 0.00388 2.07473 R2 2.07151 0.00116 -0.00037 0.00157 0.00120 2.07271 R3 2.52287 -0.00107 0.00028 -0.00124 -0.00096 2.52191 R4 2.08609 0.00142 -0.00041 -0.00088 -0.00128 2.08481 R5 2.73858 -0.00176 -0.01006 0.03881 0.02875 2.76733 R6 2.52292 -0.00113 0.00053 -0.00212 -0.00159 2.52133 R7 2.09035 0.00003 -0.00011 -0.00480 -0.00491 2.08544 R8 2.07464 0.00008 -0.00034 -0.00066 -0.00100 2.07364 R9 2.07323 0.00029 0.00048 0.00192 0.00241 2.07563 A1 2.00103 0.00080 0.00200 0.00596 0.00796 2.00899 A2 2.15312 -0.00074 -0.00357 -0.00953 -0.01310 2.14003 A3 2.12903 -0.00005 0.00157 0.00356 0.00513 2.13415 A4 2.08623 0.00152 0.00138 0.02275 0.02407 2.11030 A5 2.20756 -0.00351 -0.00626 -0.03496 -0.04128 2.16628 A6 1.98937 0.00199 0.00489 0.01232 0.01716 2.00652 A7 2.21058 -0.00378 -0.00620 -0.03871 -0.04493 2.16565 A8 1.99348 0.00145 0.00440 0.00843 0.01280 2.00628 A9 2.07912 0.00233 0.00180 0.03032 0.03210 2.11122 A10 2.12536 0.00037 0.00252 0.00522 0.00774 2.13311 A11 2.15592 -0.00101 -0.00356 -0.01540 -0.01896 2.13696 A12 2.00189 0.00065 0.00103 0.01018 0.01122 2.01310 D1 3.13769 0.00016 -0.00150 -0.01089 -0.01241 3.12528 D2 -0.01129 0.00033 0.00139 0.00723 0.00865 -0.00265 D3 0.00052 0.00001 -0.00143 -0.00925 -0.01067 -0.01015 D4 0.08921 -0.00005 -0.08438 -0.42426 -0.50858 -0.41937 D5 -3.05556 -0.00014 -0.08274 -0.41331 -0.49609 2.73153 D6 -3.05942 0.00011 -0.08163 -0.40695 -0.48860 2.73516 D7 -3.14132 -0.00016 -0.00050 -0.00120 -0.00167 3.14020 D8 -0.00450 0.00034 -0.00050 -0.00151 -0.00201 -0.00651 D9 0.00360 -0.00006 -0.00220 -0.01259 -0.01483 -0.01123 Item Value Threshold Converged? Maximum Force 0.003781 0.000450 NO RMS Force 0.001344 0.000300 NO Maximum Displacement 0.752878 0.001800 NO RMS Displacement 0.282270 0.001200 NO Predicted change in Energy=-5.451012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141980 0.799714 -0.023212 2 1 0 -0.690444 -0.200191 -0.064305 3 1 0 -2.238686 0.815214 -0.017089 4 6 0 -0.413239 1.917223 0.010031 5 1 0 -0.896707 2.908547 0.035685 6 6 0 1.050889 1.943702 -0.000849 7 6 0 1.820035 0.932968 0.407812 8 1 0 1.496779 2.882983 -0.370712 9 1 0 2.915868 0.985409 0.385083 10 1 0 1.402234 -0.006455 0.794283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097900 0.000000 3 H 1.096833 1.852115 0.000000 4 C 1.334540 2.136776 2.132468 0.000000 5 H 2.123865 3.117178 2.487114 1.103232 0.000000 6 C 2.473435 2.762706 3.477794 1.464408 2.173796 7 C 2.996176 2.794539 4.082600 2.472752 3.379657 8 H 3.379914 3.792597 4.284206 2.173897 2.427878 9 H 4.082563 3.822707 5.173021 3.477341 4.284422 10 H 2.791277 2.270244 3.819654 2.758900 3.789173 6 7 8 9 10 6 C 0.000000 7 C 1.334231 0.000000 8 H 1.103570 2.124419 0.000000 9 H 2.131998 1.097323 2.487132 0.000000 10 H 2.135132 1.098377 3.116890 1.855351 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.496935 -0.505960 -0.062813 2 1 0 -1.089960 -1.491904 -0.322945 3 1 0 -2.585826 -0.470686 0.064131 4 6 0 -0.727123 0.574448 0.082457 5 1 0 -1.167749 1.555247 0.329444 6 6 0 0.728068 0.574268 -0.081591 7 6 0 1.496614 -0.506802 0.062615 8 1 0 1.168547 1.554877 -0.331093 9 1 0 2.585485 -0.472277 -0.068866 10 1 0 1.085758 -1.490983 0.325326 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5775395 5.8914549 4.6385259 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8520562674 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) Virtual (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: 11 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= 0.998D+00 DiagD=T ESCF= 62.031181 Diff= 0.577D+02 RMSDP= 0.302D+00. It= 2 PL= 0.300D+00 DiagD=T ESCF= 7.807169 Diff=-0.542D+02 RMSDP= 0.425D-01. It= 3 PL= 0.141D+00 DiagD=T ESCF= 2.337632 Diff=-0.547D+01 RMSDP= 0.310D-01. It= 4 PL= 0.155D-01 DiagD=T ESCF= 0.318801 Diff=-0.202D+01 RMSDP= 0.405D-02. It= 5 PL= 0.508D-02 DiagD=F ESCF= 1.337934 Diff= 0.102D+01 RMSDP= 0.992D-03. It= 6 PL= 0.175D-02 DiagD=F ESCF= 1.334897 Diff=-0.304D-02 RMSDP= 0.575D-03. It= 7 PL= 0.107D-03 DiagD=F ESCF= 1.334152 Diff=-0.745D-03 RMSDP= 0.641D-04. It= 8 PL= 0.531D-04 DiagD=F ESCF= 1.334402 Diff= 0.249D-03 RMSDP= 0.336D-04. 3-point extrapolation. It= 9 PL= 0.246D-04 DiagD=F ESCF= 1.334399 Diff=-0.305D-05 RMSDP= 0.334D-04. It= 10 PL= 0.757D-02 DiagD=F ESCF= 1.188452 Diff=-0.146D+00 RMSDP= 0.553D-02. It= 11 PL= 0.412D-02 DiagD=F ESCF= 1.369758 Diff= 0.181D+00 RMSDP= 0.302D-02. It= 12 PL= 0.187D-02 DiagD=F ESCF= 1.345414 Diff=-0.243D-01 RMSDP= 0.310D-02. It= 13 PL= 0.187D-03 DiagD=F ESCF= 1.327360 Diff=-0.181D-01 RMSDP= 0.325D-03. It= 14 PL= 0.111D-03 DiagD=F ESCF= 1.334531 Diff= 0.717D-02 RMSDP= 0.187D-03. 3-point extrapolation. It= 15 PL= 0.569D-04 DiagD=F ESCF= 1.334440 Diff=-0.915D-04 RMSDP= 0.219D-03. It= 16 PL= 0.401D-03 DiagD=F ESCF= 1.333207 Diff=-0.123D-02 RMSDP= 0.651D-03. It= 17 PL= 0.193D-03 DiagD=F ESCF= 1.334904 Diff= 0.170D-02 RMSDP= 0.363D-03. It= 18 PL= 0.991D-04 DiagD=F ESCF= 1.334559 Diff=-0.346D-03 RMSDP= 0.446D-03. It= 19 PL= 0.904D-05 DiagD=F ESCF= 1.334218 Diff=-0.341D-03 RMSDP= 0.102D-04. It= 20 PL= 0.611D-05 DiagD=F ESCF= 1.334397 Diff= 0.180D-03 RMSDP= 0.640D-05. It= 21 PL= 0.375D-05 DiagD=F ESCF= 1.334397 Diff=-0.108D-06 RMSDP= 0.844D-05. It= 22 PL= 0.253D-06 DiagD=F ESCF= 1.334397 Diff=-0.119D-06 RMSDP= 0.102D-06. It= 23 PL= 0.104D-06 DiagD=F ESCF= 1.334397 Diff= 0.677D-07 RMSDP= 0.342D-07. Energy= 0.049039159151 NIter= 24. Dipole moment= -0.000060 -0.008966 -0.001172 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247925 0.000889023 0.000035449 2 1 -0.000308565 -0.000268818 0.000063340 3 1 -0.000375153 0.000187018 -0.000057187 4 6 0.010927873 -0.000604008 -0.000515926 5 1 0.000270543 0.000033438 0.000038405 6 6 -0.011193380 -0.000382046 0.000401957 7 6 0.000011387 0.000467706 -0.000204895 8 1 -0.000345239 -0.000178408 0.000094785 9 1 -0.000026848 -0.000021672 0.000187805 10 1 0.000791457 -0.000122232 -0.000043734 ------------------------------------------------------------------- Cartesian Forces: Max 0.011193380 RMS 0.002875347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010768084 RMS 0.002132966 Search for a local minimum. Step number 4 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1265096E-02 0.1238930E-01 0.1021120 Update second derivatives using D2CorL and points 3 4 Trust test=-2.34D-01 RLast= 8.67D-01 DXMaxT set to 2.12D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.61884. Iteration 1 RMS(Cart)= 0.11416938 RMS(Int)= 0.03487056 Iteration 2 RMS(Cart)= 0.06232519 RMS(Int)= 0.00162325 Iteration 3 RMS(Cart)= 0.00240923 RMS(Int)= 0.00000619 Iteration 4 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000610 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07473 0.00012 -0.00240 0.00000 -0.00240 2.07233 R2 2.07271 0.00038 -0.00074 0.00000 -0.00074 2.07197 R3 2.52191 -0.00044 0.00059 0.00000 0.00059 2.52251 R4 2.08481 -0.00009 0.00079 0.00000 0.00079 2.08560 R5 2.76733 -0.01077 -0.01779 0.00000 -0.01779 2.74954 R6 2.52133 0.00018 0.00098 0.00000 0.00098 2.52231 R7 2.08544 -0.00032 0.00304 0.00000 0.00304 2.08848 R8 2.07364 -0.00003 0.00062 0.00000 0.00062 2.07426 R9 2.07563 -0.00021 -0.00149 0.00000 -0.00149 2.07414 A1 2.00899 -0.00015 -0.00493 0.00000 -0.00493 2.00406 A2 2.14003 0.00067 0.00810 0.00000 0.00810 2.14813 A3 2.13415 -0.00052 -0.00317 0.00000 -0.00317 2.13098 A4 2.11030 -0.00089 -0.01490 0.00000 -0.01488 2.09542 A5 2.16628 0.00232 0.02555 0.00000 0.02556 2.19184 A6 2.00652 -0.00143 -0.01062 0.00000 -0.01060 1.99592 A7 2.16565 0.00248 0.02780 0.00000 0.02781 2.19346 A8 2.00628 -0.00149 -0.00792 0.00000 -0.00792 1.99836 A9 2.11122 -0.00100 -0.01986 0.00000 -0.01986 2.09136 A10 2.13311 -0.00041 -0.00479 0.00000 -0.00479 2.12831 A11 2.13696 0.00100 0.01173 0.00000 0.01173 2.14870 A12 2.01310 -0.00059 -0.00694 0.00000 -0.00694 2.00616 D1 3.12528 0.00001 0.00768 0.00000 0.00769 3.13296 D2 -0.00265 0.00012 -0.00535 0.00000 -0.00536 -0.00800 D3 -0.01015 0.00011 0.00661 0.00000 0.00661 -0.00355 D4 -0.41937 -0.00006 0.31473 0.00000 0.31472 -0.10465 D5 2.73153 0.00010 0.30700 0.00000 0.30701 3.03854 D6 2.73516 0.00004 0.30237 0.00000 0.30237 3.03754 D7 3.14020 0.00023 0.00103 0.00000 0.00102 3.14122 D8 -0.00651 0.00015 0.00124 0.00000 0.00124 -0.00527 D9 -0.01123 0.00006 0.00918 0.00000 0.00918 -0.00205 Item Value Threshold Converged? Maximum Force 0.010768 0.000450 NO RMS Force 0.002133 0.000300 NO Maximum Displacement 0.467141 0.001800 NO RMS Displacement 0.174882 0.001200 NO Predicted change in Energy=-7.008482D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158736 0.804920 0.037748 2 1 0 -0.737936 -0.197305 0.182895 3 1 0 -2.251877 0.838317 -0.040395 4 6 0 -0.407824 1.905459 -0.044590 5 1 0 -0.883756 2.889117 -0.199362 6 6 0 1.043297 1.949462 0.051938 7 6 0 1.835373 0.916935 0.348696 8 1 0 1.485651 2.943226 -0.143448 9 1 0 2.926769 1.019583 0.404875 10 1 0 1.453785 -0.090601 0.558369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096629 0.000000 3 H 1.096439 1.847806 0.000000 4 C 1.334854 2.140640 2.130573 0.000000 5 H 2.115588 3.113420 2.470386 1.103653 0.000000 6 C 2.481759 2.792589 3.478698 1.454993 2.158619 7 C 3.012295 2.809081 4.106480 2.482696 3.403458 8 H 3.405578 3.861835 4.290732 2.161476 2.370684 9 H 4.107580 3.867836 5.200913 3.479412 4.287232 10 H 2.810386 2.226209 3.866955 2.795247 3.862250 6 7 8 9 10 6 C 0.000000 7 C 1.334751 0.000000 8 H 1.105178 2.114323 0.000000 9 H 2.129955 1.097652 2.465336 0.000000 10 H 2.141689 1.097589 3.114108 1.850879 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.506175 -0.508872 0.015502 2 1 0 1.109601 -1.528790 0.086859 3 1 0 2.599963 -0.441745 -0.020576 4 6 0 0.727525 0.574778 -0.019728 5 1 0 1.180514 1.579139 -0.083849 6 6 0 -0.726924 0.573889 0.020025 7 6 0 -1.505958 -0.509343 -0.015698 8 1 0 -1.184235 1.577990 0.083799 9 1 0 -2.600804 -0.438672 0.018326 10 1 0 -1.109951 -1.530643 -0.085162 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7965616 5.8692937 4.5811684 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8260918093 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) Virtual (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: 11 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= 0.995D+00 DiagD=T ESCF= 62.454913 Diff= 0.581D+02 RMSDP= 0.302D+00. It= 2 PL= 0.305D+00 DiagD=T ESCF= 7.704842 Diff=-0.548D+02 RMSDP= 0.418D-01. It= 3 PL= 0.140D+00 DiagD=T ESCF= 2.323197 Diff=-0.538D+01 RMSDP= 0.301D-01. It= 4 PL= 0.133D-01 DiagD=T ESCF= 0.381740 Diff=-0.194D+01 RMSDP= 0.368D-02. It= 5 PL= 0.412D-02 DiagD=F ESCF= 1.331948 Diff= 0.950D+00 RMSDP= 0.953D-03. It= 6 PL= 0.133D-02 DiagD=F ESCF= 1.329215 Diff=-0.273D-02 RMSDP= 0.577D-03. It= 7 PL= 0.144D-03 DiagD=F ESCF= 1.328488 Diff=-0.727D-03 RMSDP= 0.775D-04. It= 8 PL= 0.719D-04 DiagD=F ESCF= 1.328716 Diff= 0.228D-03 RMSDP= 0.422D-04. 3-point extrapolation. It= 9 PL= 0.345D-04 DiagD=F ESCF= 1.328711 Diff=-0.469D-05 RMSDP= 0.454D-04. It= 10 PL= 0.438D-03 DiagD=F ESCF= 1.328414 Diff=-0.297D-03 RMSDP= 0.281D-03. It= 11 PL= 0.229D-03 DiagD=F ESCF= 1.328803 Diff= 0.389D-03 RMSDP= 0.156D-03. It= 12 PL= 0.109D-03 DiagD=F ESCF= 1.328739 Diff=-0.639D-04 RMSDP= 0.172D-03. It= 13 PL= 0.549D-05 DiagD=F ESCF= 1.328686 Diff=-0.530D-04 RMSDP= 0.135D-04. It= 14 PL= 0.312D-05 DiagD=F ESCF= 1.328710 Diff= 0.235D-04 RMSDP= 0.784D-05. 3-point extrapolation. It= 15 PL= 0.177D-05 DiagD=F ESCF= 1.328709 Diff=-0.160D-06 RMSDP= 0.882D-05. It= 16 PL= 0.175D-04 DiagD=F ESCF= 1.328705 Diff=-0.416D-05 RMSDP= 0.350D-04. It= 17 PL= 0.783D-05 DiagD=F ESCF= 1.328711 Diff= 0.559D-05 RMSDP= 0.198D-04. It= 18 PL= 0.443D-05 DiagD=F ESCF= 1.328710 Diff=-0.102D-05 RMSDP= 0.239D-04. It= 19 PL= 0.429D-06 DiagD=F ESCF= 1.328709 Diff=-0.984D-06 RMSDP= 0.993D-06. It= 20 PL= 0.215D-06 DiagD=F ESCF= 1.328709 Diff= 0.496D-06 RMSDP= 0.591D-06. 3-point extrapolation. It= 21 PL= 0.131D-06 DiagD=F ESCF= 1.328709 Diff=-0.925D-09 RMSDP= 0.716D-06. It= 22 PL= 0.893D-06 DiagD=F ESCF= 1.328709 Diff=-0.901D-08 RMSDP= 0.179D-05. It= 23 PL= 0.385D-06 DiagD=F ESCF= 1.328709 Diff= 0.126D-07 RMSDP= 0.102D-05. It= 24 PL= 0.221D-06 DiagD=F ESCF= 1.328709 Diff=-0.274D-08 RMSDP= 0.129D-05. It= 25 PL= 0.294D-07 DiagD=F ESCF= 1.328709 Diff=-0.284D-08 RMSDP= 0.319D-07. Energy= 0.048830122490 NIter= 26. Dipole moment= -0.000488 -0.015046 -0.000166 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001006538 0.000485272 -0.000290827 2 1 0.000418366 -0.000688549 0.000288388 3 1 -0.000836878 0.000333053 -0.000144333 4 6 0.004975693 -0.000519823 0.000850360 5 1 -0.000454373 0.000664458 -0.000080266 6 6 -0.004252794 -0.000177246 -0.000711200 7 6 -0.000559425 -0.000016776 0.000236467 8 1 -0.000295275 -0.000040094 -0.000026897 9 1 0.000028584 0.000045372 -0.000007019 10 1 -0.000030435 -0.000085669 -0.000114672 ------------------------------------------------------------------- Cartesian Forces: Max 0.004975693 RMS 0.001270293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005145398 RMS 0.001004596 Search for a local minimum. Step number 5 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 5 1 -0.4059764E-02 0.1158638E-01 0.3503911 4 1 -0.4165740E-03 0.8710125E-02 0.4782641E-01 3 1 0.1822847E-04 0.7185755E-03 0.2536751E-01 2 1 0.5664192E-04 0.8285123E-03 0.6836582E-01 Update second derivatives using D2CorL and points 1 2 4 3 5 RFO step: Lambda= 1.15966635D-05. Quartic linear search produced a step of -0.08633. Iteration 1 RMS(Cart)= 0.01657080 RMS(Int)= 0.00011127 Iteration 2 RMS(Cart)= 0.00020158 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07233 0.00083 -0.00013 0.00177 0.00165 2.07397 R2 2.07197 0.00085 -0.00004 0.00193 0.00189 2.07386 R3 2.52251 -0.00045 0.00003 0.00031 0.00034 2.52285 R4 2.08560 0.00080 0.00004 0.00224 0.00228 2.08788 R5 2.74954 -0.00515 -0.00095 -0.00913 -0.01007 2.73947 R6 2.52231 -0.00026 0.00005 0.00041 0.00046 2.52278 R7 2.08848 -0.00015 0.00016 -0.00014 0.00003 2.08851 R8 2.07426 0.00003 0.00003 0.00002 0.00005 2.07432 R9 2.07414 0.00007 -0.00008 0.00020 0.00012 2.07426 A1 2.00406 0.00030 -0.00026 0.00293 0.00267 2.00673 A2 2.14813 0.00005 0.00043 -0.00058 -0.00015 2.14799 A3 2.13098 -0.00035 -0.00017 -0.00235 -0.00252 2.12846 A4 2.09542 0.00012 -0.00079 -0.00185 -0.00264 2.09278 A5 2.19184 -0.00048 0.00136 -0.00183 -0.00047 2.19137 A6 1.99592 0.00036 -0.00057 0.00367 0.00311 1.99903 A7 2.19346 -0.00061 0.00148 -0.00308 -0.00160 2.19186 A8 1.99836 0.00004 -0.00042 0.00089 0.00047 1.99883 A9 2.09136 0.00058 -0.00106 0.00219 0.00113 2.09249 A10 2.12831 -0.00005 -0.00025 0.00012 -0.00013 2.12818 A11 2.14870 0.00001 0.00062 -0.00081 -0.00019 2.14851 A12 2.00616 0.00004 -0.00037 0.00070 0.00033 2.00649 D1 3.13296 0.00006 0.00041 0.00269 0.00310 3.13606 D2 -0.00800 0.00025 -0.00028 0.00695 0.00667 -0.00134 D3 -0.00355 0.00008 0.00035 0.00070 0.00105 -0.00249 D4 -0.10465 -0.00010 0.01674 -0.05067 -0.03393 -0.13858 D5 3.03854 -0.00005 0.01632 -0.04756 -0.03124 3.00730 D6 3.03754 0.00009 0.01608 -0.04661 -0.03053 3.00701 D7 3.14122 0.00003 0.00006 0.00218 0.00223 -3.13973 D8 -0.00527 0.00022 0.00007 0.00427 0.00433 -0.00093 D9 -0.00205 -0.00002 0.00049 -0.00108 -0.00059 -0.00264 Item Value Threshold Converged? Maximum Force 0.005145 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.044725 0.001800 NO RMS Displacement 0.016566 0.001200 NO Predicted change in Energy=-3.349178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154794 0.803883 0.031825 2 1 0 -0.732212 -0.200544 0.162430 3 1 0 -2.249214 0.840328 -0.040901 4 6 0 -0.404971 1.906232 -0.038252 5 1 0 -0.885559 2.891555 -0.175694 6 6 0 1.041609 1.948554 0.046230 7 6 0 1.832242 0.917994 0.354543 8 1 0 1.484792 2.938402 -0.166463 9 1 0 2.924262 1.018152 0.403142 10 1 0 1.448593 -0.085443 0.579867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097500 0.000000 3 H 1.097439 1.850959 0.000000 4 C 1.335035 2.141462 2.130115 0.000000 5 H 2.115166 3.114309 2.466831 1.104861 0.000000 6 C 2.476825 2.789008 3.473510 1.449663 2.156960 7 C 3.006585 2.804364 4.101303 2.477100 3.400373 8 H 3.400427 3.856975 4.284912 2.157085 2.370831 9 H 4.101523 3.861732 5.195541 3.473803 4.284790 10 H 2.805151 2.223379 3.862147 2.790078 3.857675 6 7 8 9 10 6 C 0.000000 7 C 1.334995 0.000000 8 H 1.105192 2.115235 0.000000 9 H 2.130121 1.097680 2.466553 0.000000 10 H 2.141856 1.097653 3.114796 1.851150 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.503118 -0.509128 0.020364 2 1 0 1.106129 -1.528654 0.106816 3 1 0 2.597534 -0.440089 -0.022762 4 6 0 0.724469 0.574308 -0.026403 5 1 0 1.180493 1.577306 -0.108600 6 6 0 -0.724229 0.574176 0.026455 7 6 0 -1.503190 -0.508985 -0.020411 8 1 0 -1.180376 1.577493 0.108515 9 1 0 -2.597809 -0.439285 0.022637 10 1 0 -1.106980 -1.528997 -0.106633 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7865982 5.8920978 4.5970071 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8727309762 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) Virtual (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: 11 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= 0.688D+00 DiagD=T ESCF= 5.019177 Diff= 0.683D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.585260 Diff=-0.343D+01 RMSDP= 0.727D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.349280 Diff=-0.236D+00 RMSDP= 0.301D-02. It= 4 PL= 0.110D-02 DiagD=F ESCF= 1.319828 Diff=-0.295D-01 RMSDP= 0.227D-03. It= 5 PL= 0.471D-03 DiagD=F ESCF= 1.327794 Diff= 0.797D-02 RMSDP= 0.991D-04. It= 6 PL= 0.203D-03 DiagD=F ESCF= 1.327765 Diff=-0.290D-04 RMSDP= 0.835D-04. It= 7 PL= 0.143D-04 DiagD=F ESCF= 1.327751 Diff=-0.140D-04 RMSDP= 0.850D-05. It= 8 PL= 0.599D-05 DiagD=F ESCF= 1.327757 Diff= 0.553D-05 RMSDP= 0.463D-05. 3-point extrapolation. It= 9 PL= 0.289D-05 DiagD=F ESCF= 1.327757 Diff=-0.557D-07 RMSDP= 0.485D-05. It= 10 PL= 0.576D-04 DiagD=F ESCF= 1.327748 Diff=-0.852D-05 RMSDP= 0.460D-04. It= 11 PL= 0.283D-04 DiagD=F ESCF= 1.327759 Diff= 0.110D-04 RMSDP= 0.256D-04. It= 12 PL= 0.143D-04 DiagD=F ESCF= 1.327758 Diff=-0.169D-05 RMSDP= 0.277D-04. It= 13 PL= 0.123D-05 DiagD=F ESCF= 1.327756 Diff=-0.137D-05 RMSDP= 0.226D-05. It= 14 PL= 0.539D-06 DiagD=F ESCF= 1.327757 Diff= 0.601D-06 RMSDP= 0.128D-05. 3-point extrapolation. It= 15 PL= 0.308D-06 DiagD=F ESCF= 1.327757 Diff=-0.424D-08 RMSDP= 0.145D-05. It= 16 PL= 0.296D-05 DiagD=F ESCF= 1.327757 Diff=-0.997D-07 RMSDP= 0.546D-05. It= 17 PL= 0.131D-05 DiagD=F ESCF= 1.327757 Diff= 0.134D-06 RMSDP= 0.310D-05. It= 18 PL= 0.753D-06 DiagD=F ESCF= 1.327757 Diff=-0.249D-07 RMSDP= 0.379D-05. It= 19 PL= 0.663D-07 DiagD=F ESCF= 1.327757 Diff=-0.246D-07 RMSDP= 0.132D-06. It= 20 PL= 0.505D-07 DiagD=F ESCF= 1.327757 Diff= 0.127D-07 RMSDP= 0.750D-07. Energy= 0.048795120884 NIter= 21. Dipole moment= -0.000069 -0.015571 -0.000008 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136907 0.000082070 -0.000057944 2 1 0.000013769 -0.000132698 0.000022996 3 1 -0.000155628 0.000023736 -0.000008461 4 6 0.000100933 -0.000169435 0.000110867 5 1 -0.000109322 0.000170853 -0.000025511 6 6 -0.000008998 0.000040768 -0.000075723 7 6 -0.000004476 -0.000009319 0.000037571 8 1 0.000022145 -0.000008033 -0.000002057 9 1 0.000002336 0.000010633 -0.000004069 10 1 0.000002334 -0.000008574 0.000002331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170853 RMS 0.000076327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000203094 RMS 0.000058004 Search for a local minimum. Step number 6 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.2753538E-05 0.1813241E-04 0.1518572 Update second derivatives using D2CorL and points 5 6 Trust test= 1.05D+00 RLast= 5.73D-02 DXMaxT set to 2.12D-01 RFO step: Lambda= 3.56316993D-07. Quartic linear search produced a step of 0.05909. Iteration 1 RMS(Cart)= 0.01332407 RMS(Int)= 0.00007446 Iteration 2 RMS(Cart)= 0.00011771 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07397 0.00013 0.00010 0.00040 0.00050 2.07447 R2 2.07386 0.00016 0.00011 0.00046 0.00057 2.07443 R3 2.52285 0.00002 0.00002 -0.00003 -0.00001 2.52284 R4 2.08788 0.00020 0.00013 0.00051 0.00065 2.08853 R5 2.73947 0.00001 -0.00060 0.00060 0.00001 2.73947 R6 2.52278 0.00001 0.00003 0.00001 0.00004 2.52281 R7 2.08851 0.00000 0.00000 -0.00015 -0.00014 2.08837 R8 2.07432 0.00000 0.00000 -0.00002 -0.00002 2.07430 R9 2.07426 0.00001 0.00001 0.00008 0.00008 2.07435 A1 2.00673 -0.00001 0.00016 0.00008 0.00024 2.00697 A2 2.14799 0.00007 -0.00001 0.00010 0.00009 2.14808 A3 2.12846 -0.00005 -0.00015 -0.00018 -0.00033 2.12813 A4 2.09278 -0.00005 -0.00016 0.00030 0.00015 2.09293 A5 2.19137 0.00005 -0.00003 -0.00094 -0.00097 2.19041 A6 1.99903 0.00000 0.00018 0.00063 0.00081 1.99984 A7 2.19186 -0.00001 -0.00009 -0.00144 -0.00153 2.19032 A8 1.99883 0.00003 0.00003 0.00076 0.00078 1.99961 A9 2.09249 -0.00002 0.00007 0.00068 0.00075 2.09324 A10 2.12818 -0.00002 -0.00001 0.00010 0.00009 2.12827 A11 2.14851 0.00002 -0.00001 -0.00052 -0.00054 2.14797 A12 2.00649 0.00000 0.00002 0.00043 0.00044 2.00694 D1 3.13606 -0.00001 0.00018 -0.00033 -0.00014 3.13592 D2 -0.00134 0.00002 0.00039 0.00104 0.00144 0.00010 D3 -0.00249 -0.00001 0.00006 -0.00063 -0.00056 -0.00306 D4 -0.13858 -0.00004 -0.00200 -0.02304 -0.02504 -0.16362 D5 3.00730 -0.00002 -0.00185 -0.02221 -0.02405 2.98325 D6 3.00701 -0.00001 -0.00180 -0.02173 -0.02353 2.98348 D7 -3.13973 0.00001 0.00013 0.00029 0.00042 -3.13930 D8 -0.00093 0.00000 0.00026 0.00040 0.00066 -0.00027 D9 -0.00264 -0.00001 -0.00003 -0.00058 -0.00061 -0.00325 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.035233 0.001800 NO RMS Displacement 0.013324 0.001200 NO Predicted change in Energy=-1.121060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153492 0.803168 0.027019 2 1 0 -0.729338 -0.202586 0.143785 3 1 0 -2.248606 0.839808 -0.039420 4 6 0 -0.405036 1.906979 -0.033968 5 1 0 -0.887199 2.893738 -0.157649 6 6 0 1.042045 1.948159 0.042155 7 6 0 1.831211 0.919109 0.359228 8 1 0 1.486201 2.934461 -0.184147 9 1 0 2.923728 1.016590 0.401508 10 1 0 1.445234 -0.080313 0.598216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097762 0.000000 3 H 1.097740 1.851574 0.000000 4 C 1.335030 2.141735 2.130172 0.000000 5 H 2.115537 3.114965 2.466989 1.105203 0.000000 6 C 2.476209 2.788158 3.473252 1.449666 2.157782 7 C 3.005371 2.803752 4.100015 2.476144 3.399423 8 H 3.399262 3.854506 4.284542 2.157557 2.373898 9 H 4.099941 3.859754 5.194104 3.473197 4.284800 10 H 2.803601 2.224909 3.859749 2.787917 3.854421 6 7 8 9 10 6 C 0.000000 7 C 1.335014 0.000000 8 H 1.105115 2.115640 0.000000 9 H 2.130185 1.097672 2.467327 0.000000 10 H 2.141603 1.097697 3.114905 1.851442 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.502486 -0.508981 -0.024083 2 1 0 -1.105471 -1.527473 -0.124752 3 1 0 -2.596947 -0.440717 0.026207 4 6 0 -0.724131 0.574256 0.031276 5 1 0 -1.180193 1.576347 0.127683 6 6 0 0.724188 0.574294 -0.031215 7 6 0 1.502500 -0.508960 0.024061 8 1 0 1.179922 1.576425 -0.127753 9 1 0 2.596889 -0.440919 -0.026597 10 1 0 1.105378 -1.527315 0.124981 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7746509 5.8948794 4.6004988 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8754061109 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) Virtual (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: 11 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= 0.981D+00 DiagD=T ESCF= 61.952089 Diff= 0.576D+02 RMSDP= 0.302D+00. It= 2 PL= 0.296D+00 DiagD=T ESCF= 7.362416 Diff=-0.546D+02 RMSDP= 0.408D-01. It= 3 PL= 0.136D+00 DiagD=T ESCF= 2.229373 Diff=-0.513D+01 RMSDP= 0.287D-01. It= 4 PL= 0.129D-01 DiagD=T ESCF= 0.457224 Diff=-0.177D+01 RMSDP= 0.360D-02. It= 5 PL= 0.403D-02 DiagD=F ESCF= 1.330532 Diff= 0.873D+00 RMSDP= 0.892D-03. It= 6 PL= 0.130D-02 DiagD=F ESCF= 1.328093 Diff=-0.244D-02 RMSDP= 0.503D-03. It= 7 PL= 0.137D-03 DiagD=F ESCF= 1.327526 Diff=-0.566D-03 RMSDP= 0.535D-04. It= 8 PL= 0.683D-04 DiagD=F ESCF= 1.327715 Diff= 0.188D-03 RMSDP= 0.276D-04. It= 9 PL= 0.326D-04 DiagD=F ESCF= 1.327713 Diff=-0.205D-05 RMSDP= 0.289D-04. It= 10 PL= 0.211D-05 DiagD=F ESCF= 1.327711 Diff=-0.153D-05 RMSDP= 0.250D-05. It= 11 PL= 0.940D-06 DiagD=F ESCF= 1.327712 Diff= 0.658D-06 RMSDP= 0.141D-05. 3-point extrapolation. It= 12 PL= 0.462D-06 DiagD=F ESCF= 1.327712 Diff=-0.519D-08 RMSDP= 0.147D-05. It= 13 PL= 0.102D-04 DiagD=F ESCF= 1.327711 Diff=-0.106D-05 RMSDP= 0.158D-04. It= 14 PL= 0.507D-05 DiagD=F ESCF= 1.327712 Diff= 0.136D-05 RMSDP= 0.885D-05. It= 15 PL= 0.254D-05 DiagD=F ESCF= 1.327712 Diff=-0.204D-06 RMSDP= 0.990D-05. It= 16 PL= 0.343D-06 DiagD=F ESCF= 1.327712 Diff=-0.174D-06 RMSDP= 0.732D-06. 4-point extrapolation. It= 17 PL= 0.204D-06 DiagD=F ESCF= 1.327712 Diff= 0.786D-07 RMSDP= 0.424D-06. It= 18 PL= 0.142D-06 DiagD=F ESCF= 1.327712 Diff= 0.260D-08 RMSDP= 0.839D-06. It= 19 PL= 0.768D-07 DiagD=F ESCF= 1.327712 Diff=-0.419D-08 RMSDP= 0.164D-06. It= 20 PL= 0.334D-07 DiagD=F ESCF= 1.327712 Diff= 0.932D-09 RMSDP= 0.924D-07. Energy= 0.048793463843 NIter= 21. Dipole moment= -0.000040 -0.015293 -0.000067 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072370 0.000005806 0.000012934 2 1 -0.000064222 0.000042518 -0.000038337 3 1 0.000048631 -0.000020952 0.000007979 4 6 -0.000062923 -0.000003443 -0.000017222 5 1 0.000045150 -0.000037572 0.000009381 6 6 -0.000004152 -0.000007451 0.000011314 7 6 0.000060222 0.000023627 -0.000020463 8 1 0.000006446 -0.000001556 -0.000001693 9 1 -0.000004014 -0.000007631 0.000007274 10 1 0.000047233 0.000006654 0.000028833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072370 RMS 0.000032455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000206436 RMS 0.000074352 Search for a local minimum. Step number 7 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1065766E-05 0.1713145E-04 0.6221107E-01 Update second derivatives using D2CorL and points 6 7 Trust test= 1.48D+00 RLast= 4.21D-02 DXMaxT set to 2.12D-01 RFO step: Lambda= 2.96253441D-07. Quartic linear search produced a step of 0.96917. Iteration 1 RMS(Cart)= 0.02633418 RMS(Int)= 0.00029101 Iteration 2 RMS(Cart)= 0.00045020 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07447 -0.00007 0.00048 -0.00004 0.00044 2.07491 R2 2.07443 -0.00005 0.00055 -0.00012 0.00044 2.07486 R3 2.52284 0.00003 -0.00001 -0.00010 -0.00011 2.52274 R4 2.08853 -0.00005 0.00063 -0.00016 0.00047 2.08900 R5 2.73947 0.00011 0.00001 0.00033 0.00033 2.73980 R6 2.52281 0.00005 0.00004 -0.00008 -0.00005 2.52277 R7 2.08837 0.00000 -0.00014 -0.00007 -0.00021 2.08816 R8 2.07430 0.00000 -0.00002 -0.00003 -0.00005 2.07425 R9 2.07435 -0.00002 0.00008 0.00004 0.00012 2.07447 A1 2.00697 -0.00004 0.00023 0.00019 0.00042 2.00739 A2 2.14808 0.00005 0.00009 -0.00050 -0.00041 2.14767 A3 2.12813 0.00000 -0.00032 0.00031 -0.00001 2.12812 A4 2.09293 -0.00007 0.00014 0.00085 0.00099 2.09392 A5 2.19041 0.00020 -0.00094 -0.00078 -0.00172 2.18869 A6 1.99984 -0.00012 0.00079 -0.00007 0.00071 2.00056 A7 2.19032 0.00021 -0.00149 -0.00070 -0.00219 2.18813 A8 1.99961 -0.00010 0.00076 -0.00005 0.00071 2.00032 A9 2.09324 -0.00011 0.00072 0.00075 0.00147 2.09471 A10 2.12827 -0.00002 0.00009 0.00028 0.00037 2.12864 A11 2.14797 0.00006 -0.00052 -0.00043 -0.00095 2.14702 A12 2.00694 -0.00004 0.00043 0.00015 0.00058 2.00752 D1 3.13592 -0.00002 -0.00014 -0.00107 -0.00121 3.13471 D2 0.00010 -0.00003 0.00139 -0.00037 0.00102 0.00112 D3 -0.00306 -0.00001 -0.00055 -0.00057 -0.00112 -0.00417 D4 -0.16362 -0.00004 -0.02427 -0.02418 -0.04845 -0.21207 D5 2.98325 -0.00001 -0.02331 -0.02345 -0.04676 2.93649 D6 2.98348 -0.00004 -0.02281 -0.02352 -0.04633 2.93715 D7 -3.13930 0.00002 0.00041 0.00023 0.00064 -3.13866 D8 -0.00027 -0.00005 0.00064 -0.00030 0.00034 0.00006 D9 -0.00325 -0.00001 -0.00059 -0.00053 -0.00113 -0.00438 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.071384 0.001800 NO RMS Displacement 0.026334 0.001200 NO Predicted change in Energy=-1.398963D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151978 0.802117 0.017519 2 1 0 -0.725050 -0.205601 0.106010 3 1 0 -2.248022 0.838939 -0.036067 4 6 0 -0.405377 1.907950 -0.025805 5 1 0 -0.888932 2.897349 -0.122149 6 6 0 1.042703 1.946595 0.034296 7 6 0 1.829914 0.921484 0.368431 8 1 0 1.487799 2.925837 -0.218711 9 1 0 2.923233 1.014136 0.398362 10 1 0 1.440459 -0.069693 0.634840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097995 0.000000 3 H 1.097971 1.852213 0.000000 4 C 1.334974 2.141649 2.130312 0.000000 5 H 2.116294 3.115640 2.468115 1.105449 0.000000 6 C 2.475225 2.786044 3.472856 1.449842 2.158616 7 C 3.004840 2.804822 4.098779 2.474886 3.396591 8 H 3.396235 3.848123 4.283090 2.158107 2.378862 9 H 4.098456 3.857875 5.192427 3.472530 4.283692 10 H 2.803902 2.233285 3.857540 2.784714 3.847393 6 7 8 9 10 6 C 0.000000 7 C 1.334990 0.000000 8 H 1.105006 2.116414 0.000000 9 H 2.130356 1.097646 2.468978 0.000000 10 H 2.141093 1.097762 3.115123 1.851818 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.502109 -0.508378 -0.031219 2 1 0 -1.105388 -1.523960 -0.160824 3 1 0 -2.596157 -0.442065 0.033605 4 6 0 -0.723639 0.573739 0.040639 5 1 0 -1.178105 1.573728 0.165137 6 6 0 0.723931 0.573932 -0.040495 7 6 0 1.502084 -0.508448 0.031134 8 1 0 1.177693 1.573711 -0.165315 9 1 0 2.595826 -0.443118 -0.034356 10 1 0 1.104528 -1.523367 0.161402 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7688735 5.8944772 4.6057765 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8779392372 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) Virtual (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: 11 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= 0.688D+00 DiagD=T ESCF= 5.028485 Diff= 0.692D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.587188 Diff=-0.344D+01 RMSDP= 0.731D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.349718 Diff=-0.237D+00 RMSDP= 0.305D-02. It= 4 PL= 0.110D-02 DiagD=F ESCF= 1.319665 Diff=-0.301D-01 RMSDP= 0.266D-03. It= 5 PL= 0.472D-03 DiagD=F ESCF= 1.327723 Diff= 0.806D-02 RMSDP= 0.126D-03. It= 6 PL= 0.204D-03 DiagD=F ESCF= 1.327678 Diff=-0.444D-04 RMSDP= 0.114D-03. It= 7 PL= 0.152D-04 DiagD=F ESCF= 1.327653 Diff=-0.250D-04 RMSDP= 0.130D-04. It= 8 PL= 0.750D-05 DiagD=F ESCF= 1.327663 Diff= 0.956D-05 RMSDP= 0.723D-05. 3-point extrapolation. It= 9 PL= 0.382D-05 DiagD=F ESCF= 1.327663 Diff=-0.135D-06 RMSDP= 0.779D-05. It= 10 PL= 0.525D-04 DiagD=F ESCF= 1.327654 Diff=-0.851D-05 RMSDP= 0.476D-04. It= 11 PL= 0.247D-04 DiagD=F ESCF= 1.327665 Diff= 0.111D-04 RMSDP= 0.267D-04. It= 12 PL= 0.131D-04 DiagD=F ESCF= 1.327663 Diff=-0.184D-05 RMSDP= 0.301D-04. It= 13 PL= 0.154D-05 DiagD=F ESCF= 1.327662 Diff=-0.159D-05 RMSDP= 0.200D-05. It= 14 PL= 0.772D-06 DiagD=F ESCF= 1.327663 Diff= 0.735D-06 RMSDP= 0.113D-05. 3-point extrapolation. It= 15 PL= 0.423D-06 DiagD=F ESCF= 1.327663 Diff=-0.334D-08 RMSDP= 0.139D-05. It= 16 PL= 0.275D-05 DiagD=F ESCF= 1.327663 Diff=-0.296D-07 RMSDP= 0.332D-05. It= 17 PL= 0.123D-05 DiagD=F ESCF= 1.327663 Diff= 0.417D-07 RMSDP= 0.189D-05. It= 18 PL= 0.680D-06 DiagD=F ESCF= 1.327663 Diff=-0.925D-08 RMSDP= 0.243D-05. It= 19 PL= 0.455D-07 DiagD=F ESCF= 1.327663 Diff=-0.988D-08 RMSDP= 0.333D-07. Energy= 0.048791658327 NIter= 20. Dipole moment= -0.000130 -0.014589 -0.000109 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261381 -0.000062987 0.000075410 2 1 -0.000136515 0.000179912 -0.000075627 3 1 0.000216337 -0.000057036 0.000012781 4 6 -0.000109706 0.000162305 -0.000129961 5 1 0.000156633 -0.000224574 0.000031585 6 6 -0.000078985 -0.000040135 0.000093488 7 6 0.000116958 0.000047969 -0.000068556 8 1 0.000011304 -0.000003267 -0.000000672 9 1 -0.000009710 -0.000018242 0.000018760 10 1 0.000095065 0.000016055 0.000042792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261381 RMS 0.000110373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000405699 RMS 0.000149802 Search for a local minimum. Step number 8 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.6398984E-06 0.6716019E-04 0.9527942E-02 Update second derivatives using D2CorL and points 7 8 Trust test= 1.29D+00 RLast= 8.19D-02 DXMaxT set to 2.46D-01 RFO step: Lambda= 2.10208726D-07. Quartic linear search produced a step of 0.26275. Iteration 1 RMS(Cart)= 0.01434561 RMS(Int)= 0.00008609 Iteration 2 RMS(Cart)= 0.00013034 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07491 -0.00022 0.00012 -0.00016 -0.00004 2.07487 R2 2.07486 -0.00022 0.00011 -0.00022 -0.00010 2.07476 R3 2.52274 0.00005 -0.00003 -0.00005 -0.00008 2.52266 R4 2.08900 -0.00027 0.00012 -0.00026 -0.00014 2.08886 R5 2.73980 0.00014 0.00009 0.00013 0.00021 2.74002 R6 2.52277 0.00008 -0.00001 -0.00006 -0.00008 2.52269 R7 2.08816 0.00000 -0.00005 0.00003 -0.00003 2.08813 R8 2.07425 -0.00001 -0.00001 -0.00001 -0.00002 2.07423 R9 2.07447 -0.00004 0.00003 -0.00001 0.00002 2.07449 A1 2.00739 -0.00007 0.00011 -0.00002 0.00009 2.00748 A2 2.14767 0.00004 -0.00011 -0.00025 -0.00036 2.14731 A3 2.12812 0.00003 0.00000 0.00027 0.00027 2.12839 A4 2.09392 -0.00013 0.00026 0.00034 0.00060 2.09451 A5 2.18869 0.00035 -0.00045 -0.00014 -0.00060 2.18809 A6 2.00056 -0.00022 0.00019 -0.00019 0.00000 2.00055 A7 2.18813 0.00041 -0.00058 0.00006 -0.00051 2.18762 A8 2.00032 -0.00019 0.00019 -0.00013 0.00006 2.00038 A9 2.09471 -0.00021 0.00039 0.00006 0.00045 2.09516 A10 2.12864 -0.00003 0.00010 0.00008 0.00018 2.12882 A11 2.14702 0.00011 -0.00025 -0.00003 -0.00028 2.14675 A12 2.00752 -0.00008 0.00015 -0.00005 0.00010 2.00762 D1 3.13471 -0.00003 -0.00032 -0.00077 -0.00109 3.13362 D2 0.00112 -0.00006 0.00027 -0.00066 -0.00039 0.00072 D3 -0.00417 0.00000 -0.00029 -0.00022 -0.00051 -0.00469 D4 -0.21207 -0.00002 -0.01273 -0.01311 -0.02584 -0.23791 D5 2.93649 0.00000 -0.01229 -0.01279 -0.02507 2.91142 D6 2.93715 -0.00005 -0.01217 -0.01301 -0.02518 2.91197 D7 -3.13866 0.00002 0.00017 0.00020 0.00037 -3.13829 D8 0.00006 -0.00007 0.00009 -0.00030 -0.00021 -0.00015 D9 -0.00438 0.00000 -0.00030 -0.00014 -0.00044 -0.00482 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.039747 0.001800 NO RMS Displacement 0.014347 0.001200 NO Predicted change in Energy=-7.440058D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151943 0.801763 0.012330 2 1 0 -0.724116 -0.206814 0.084977 3 1 0 -2.248246 0.838883 -0.034155 4 6 0 -0.405637 1.908075 -0.021519 5 1 0 -0.889115 2.898773 -0.102908 6 6 0 1.042921 1.945190 0.030165 7 6 0 1.829811 0.922908 0.373434 8 1 0 1.488138 2.920516 -0.237279 9 1 0 2.923448 1.013573 0.396730 10 1 0 1.439487 -0.063755 0.654951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097971 0.000000 3 H 1.097916 1.852200 0.000000 4 C 1.334932 2.141383 2.130385 0.000000 5 H 2.116555 3.115637 2.468828 1.105377 0.000000 6 C 2.474909 2.785058 3.472727 1.449955 2.158655 7 C 3.005983 2.807494 4.099236 2.474625 3.394628 8 H 3.394325 3.844230 4.281941 2.158233 2.381146 9 H 4.098955 3.858919 5.192552 3.472444 4.282435 10 H 2.806705 2.241989 3.858627 2.783919 3.843606 6 7 8 9 10 6 C 0.000000 7 C 1.334949 0.000000 8 H 1.104991 2.116636 0.000000 9 H 2.130413 1.097635 2.469517 0.000000 10 H 2.140907 1.097774 3.115175 1.851878 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.502596 -0.507804 -0.034954 2 1 0 -1.106666 -1.521478 -0.180709 3 1 0 -2.596138 -0.442444 0.037935 4 6 0 -0.723423 0.573144 0.045583 5 1 0 -1.176204 1.571793 0.185390 6 6 0 0.723670 0.573307 -0.045469 7 6 0 1.502575 -0.507868 0.034882 8 1 0 1.175875 1.571755 -0.185533 9 1 0 2.595851 -0.443330 -0.038511 10 1 0 1.105924 -1.520970 0.181177 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7799590 5.8897432 4.6071773 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8763926448 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) Virtual (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: 11 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= 0.688D+00 DiagD=T ESCF= 5.022226 Diff= 0.686D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.585425 Diff=-0.344D+01 RMSDP= 0.728D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.349159 Diff=-0.236D+00 RMSDP= 0.301D-02. It= 4 PL= 0.109D-02 DiagD=F ESCF= 1.319697 Diff=-0.295D-01 RMSDP= 0.223D-03. It= 5 PL= 0.470D-03 DiagD=F ESCF= 1.327670 Diff= 0.797D-02 RMSDP= 0.959D-04. It= 6 PL= 0.203D-03 DiagD=F ESCF= 1.327642 Diff=-0.272D-04 RMSDP= 0.794D-04. It= 7 PL= 0.138D-04 DiagD=F ESCF= 1.327630 Diff=-0.127D-04 RMSDP= 0.764D-05. It= 8 PL= 0.628D-05 DiagD=F ESCF= 1.327635 Diff= 0.507D-05 RMSDP= 0.412D-05. 3-point extrapolation. It= 9 PL= 0.309D-05 DiagD=F ESCF= 1.327635 Diff=-0.440D-07 RMSDP= 0.430D-05. It= 10 PL= 0.657D-04 DiagD=F ESCF= 1.327627 Diff=-0.734D-05 RMSDP= 0.430D-04. It= 11 PL= 0.318D-04 DiagD=F ESCF= 1.327637 Diff= 0.943D-05 RMSDP= 0.237D-04. It= 12 PL= 0.163D-04 DiagD=F ESCF= 1.327635 Diff=-0.145D-05 RMSDP= 0.258D-04. It= 13 PL= 0.154D-05 DiagD=F ESCF= 1.327634 Diff=-0.117D-05 RMSDP= 0.198D-05. It= 14 PL= 0.732D-06 DiagD=F ESCF= 1.327635 Diff= 0.522D-06 RMSDP= 0.112D-05. 3-point extrapolation. It= 15 PL= 0.405D-06 DiagD=F ESCF= 1.327635 Diff=-0.325D-08 RMSDP= 0.132D-05. It= 16 PL= 0.319D-05 DiagD=F ESCF= 1.327635 Diff=-0.439D-07 RMSDP= 0.384D-05. It= 17 PL= 0.140D-05 DiagD=F ESCF= 1.327635 Diff= 0.606D-07 RMSDP= 0.218D-05. It= 18 PL= 0.810D-06 DiagD=F ESCF= 1.327635 Diff=-0.123D-07 RMSDP= 0.274D-05. It= 19 PL= 0.592D-07 DiagD=F ESCF= 1.327635 Diff=-0.126D-07 RMSDP= 0.617D-07. Energy= 0.048790630657 NIter= 20. Dipole moment= -0.000111 -0.014119 -0.000083 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231514 -0.000061533 0.000066808 2 1 -0.000116886 0.000153447 -0.000055943 3 1 0.000186637 -0.000046533 0.000006829 4 6 -0.000056615 0.000154177 -0.000119536 5 1 0.000133838 -0.000200504 0.000024859 6 6 -0.000101560 -0.000026249 0.000087759 7 6 0.000102021 0.000035679 -0.000058192 8 1 0.000008681 -0.000005286 -0.000000102 9 1 -0.000008099 -0.000014857 0.000016898 10 1 0.000083496 0.000011659 0.000030620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231514 RMS 0.000096906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000350543 RMS 0.000128556 Search for a local minimum. Step number 9 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.5043149E-06 0.3096868E-04 0.1628468E-01 Update second derivatives using D2CorL and points 8 9 Trust test= 1.38D+00 RLast= 4.40D-02 DXMaxT set to 2.46D-01 RFO step: Lambda= 2.19824526D-07. Quartic linear search produced a step of 0.54765. Iteration 1 RMS(Cart)= 0.00417119 RMS(Int)= 0.00000708 Iteration 2 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07487 -0.00019 -0.00002 -0.00036 -0.00038 2.07448 R2 2.07476 -0.00019 -0.00006 -0.00039 -0.00045 2.07431 R3 2.52266 0.00005 -0.00004 -0.00002 -0.00006 2.52260 R4 2.08886 -0.00024 -0.00008 -0.00043 -0.00050 2.08836 R5 2.74002 0.00009 0.00012 -0.00006 0.00005 2.74007 R6 2.52269 0.00008 -0.00004 -0.00004 -0.00008 2.52260 R7 2.08813 0.00000 -0.00002 0.00013 0.00012 2.08825 R8 2.07423 -0.00001 -0.00001 0.00002 0.00001 2.07424 R9 2.07449 -0.00003 0.00001 -0.00007 -0.00006 2.07443 A1 2.00748 -0.00006 0.00005 -0.00026 -0.00021 2.00727 A2 2.14731 0.00004 -0.00020 0.00004 -0.00016 2.14715 A3 2.12839 0.00002 0.00015 0.00022 0.00037 2.12876 A4 2.09451 -0.00012 0.00033 -0.00018 0.00014 2.09466 A5 2.18809 0.00030 -0.00033 0.00084 0.00051 2.18860 A6 2.00055 -0.00018 0.00000 -0.00065 -0.00065 1.99990 A7 2.18762 0.00035 -0.00028 0.00121 0.00093 2.18855 A8 2.00038 -0.00016 0.00003 -0.00053 -0.00050 1.99988 A9 2.09516 -0.00019 0.00025 -0.00068 -0.00043 2.09473 A10 2.12882 -0.00003 0.00010 -0.00012 -0.00002 2.12880 A11 2.14675 0.00010 -0.00015 0.00047 0.00032 2.14706 A12 2.00762 -0.00007 0.00006 -0.00036 -0.00030 2.00732 D1 3.13362 -0.00002 -0.00060 -0.00024 -0.00083 3.13279 D2 0.00072 -0.00005 -0.00022 -0.00110 -0.00132 -0.00060 D3 -0.00469 0.00001 -0.00028 0.00030 0.00002 -0.00467 D4 -0.23791 -0.00001 -0.01415 0.00779 -0.00637 -0.24427 D5 2.91142 0.00000 -0.01373 0.00738 -0.00635 2.90506 D6 2.91197 -0.00003 -0.01379 0.00696 -0.00683 2.90513 D7 -3.13829 0.00002 0.00020 -0.00003 0.00017 -3.13811 D8 -0.00015 -0.00005 -0.00012 -0.00043 -0.00055 -0.00070 D9 -0.00482 0.00001 -0.00024 0.00040 0.00016 -0.00465 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.011862 0.001800 NO RMS Displacement 0.004173 0.001200 NO Predicted change in Energy=-7.643992D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152965 0.801837 0.010897 2 1 0 -0.725726 -0.207105 0.078699 3 1 0 -2.249094 0.839586 -0.033559 4 6 0 -0.405832 1.907622 -0.020588 5 1 0 -0.888380 2.898806 -0.097851 6 6 0 1.042834 1.944166 0.029251 7 6 0 1.830585 0.923381 0.374819 8 1 0 1.487750 2.918626 -0.242072 9 1 0 2.924214 1.014601 0.396360 10 1 0 1.441364 -0.062406 0.660769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097768 0.000000 3 H 1.097679 1.851706 0.000000 4 C 1.334901 2.141089 2.130372 0.000000 5 H 2.116391 3.115174 2.469021 1.105110 0.000000 6 C 2.475234 2.785357 3.472870 1.449983 2.158027 7 C 3.008120 2.810767 4.100923 2.475204 3.393890 8 H 3.393843 3.843510 4.281342 2.157971 2.380585 9 H 4.100883 3.862064 5.194091 3.472829 4.281396 10 H 2.810657 2.248560 3.862015 2.785209 3.843434 6 7 8 9 10 6 C 0.000000 7 C 1.334905 0.000000 8 H 1.105052 2.116387 0.000000 9 H 2.130365 1.097639 2.469077 0.000000 10 H 2.141021 1.097741 3.115097 1.851675 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -1.503634 -0.507405 -0.035785 2 1 0 -1.108756 -1.520549 -0.186465 3 1 0 -2.596764 -0.441857 0.039521 4 6 0 -0.723471 0.572641 0.046713 5 1 0 -1.174926 1.570995 0.190745 6 6 0 0.723500 0.572658 -0.046700 7 6 0 1.503634 -0.507416 0.035775 8 1 0 1.174890 1.570973 -0.190766 9 1 0 2.596725 -0.441951 -0.039573 10 1 0 1.108654 -1.520482 0.186517 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8012402 5.8829432 4.6050971 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8719227614 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) Virtual (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: 11 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= 0.688D+00 DiagD=T ESCF= 5.019808 Diff= 0.683D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.584753 Diff=-0.344D+01 RMSDP= 0.727D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.348940 Diff=-0.236D+00 RMSDP= 0.299D-02. It= 4 PL= 0.109D-02 DiagD=F ESCF= 1.319699 Diff=-0.292D-01 RMSDP= 0.204D-03. It= 5 PL= 0.468D-03 DiagD=F ESCF= 1.327635 Diff= 0.794D-02 RMSDP= 0.817D-04. It= 6 PL= 0.202D-03 DiagD=F ESCF= 1.327614 Diff=-0.208D-04 RMSDP= 0.616D-04. It= 7 PL= 0.151D-04 DiagD=F ESCF= 1.327606 Diff=-0.807D-05 RMSDP= 0.390D-05. It= 8 PL= 0.646D-05 DiagD=F ESCF= 1.327609 Diff= 0.339D-05 RMSDP= 0.181D-05. It= 9 PL= 0.280D-05 DiagD=F ESCF= 1.327609 Diff=-0.886D-08 RMSDP= 0.168D-05. It= 10 PL= 0.328D-06 DiagD=F ESCF= 1.327609 Diff=-0.511D-08 RMSDP= 0.113D-06. It= 11 PL= 0.137D-06 DiagD=F ESCF= 1.327609 Diff= 0.229D-08 RMSDP= 0.577D-07. Energy= 0.048789695445 NIter= 12. Dipole moment= -0.000016 -0.013951 -0.000007 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061714 -0.000017707 0.000007985 2 1 -0.000030893 0.000016993 -0.000007210 3 1 0.000027047 -0.000005022 -0.000001621 4 6 0.000059927 0.000043680 -0.000017632 5 1 0.000015265 -0.000038779 0.000005381 6 6 -0.000080997 0.000013230 0.000006338 7 6 0.000039909 -0.000000667 -0.000003497 8 1 0.000004719 -0.000007872 0.000001042 9 1 -0.000001388 -0.000002159 0.000003906 10 1 0.000028126 -0.000001697 0.000005307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080997 RMS 0.000027765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113313 RMS 0.000039794 Search for a local minimum. Step number 10 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.3365793E-06 0.2517187E-05 0.1337125 Update second derivatives using D2CorL and points 9 10 Trust test= 1.22D+00 RLast= 1.15D-02 DXMaxT set to 2.46D-01 RFO step: Lambda= 1.14105045D-08. Quartic linear search produced a step of 0.33920. Iteration 1 RMS(Cart)= 0.00089113 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07448 -0.00003 -0.00013 0.00003 -0.00010 2.07438 R2 2.07431 -0.00003 -0.00015 0.00005 -0.00010 2.07421 R3 2.52260 0.00004 -0.00002 0.00005 0.00003 2.52263 R4 2.08836 -0.00004 -0.00017 0.00007 -0.00011 2.08825 R5 2.74007 -0.00001 0.00002 -0.00015 -0.00014 2.73993 R6 2.52260 0.00004 -0.00003 0.00004 0.00001 2.52262 R7 2.08825 -0.00001 0.00004 0.00001 0.00005 2.08830 R8 2.07424 0.00000 0.00000 0.00001 0.00001 2.07425 R9 2.07443 -0.00001 -0.00002 -0.00001 -0.00003 2.07440 A1 2.00727 -0.00002 -0.00007 -0.00002 -0.00009 2.00718 A2 2.14715 0.00003 -0.00005 0.00017 0.00011 2.14726 A3 2.12876 -0.00001 0.00013 -0.00015 -0.00002 2.12874 A4 2.09466 -0.00006 0.00005 -0.00031 -0.00026 2.09440 A5 2.18860 0.00011 0.00017 0.00027 0.00045 2.18905 A6 1.99990 -0.00005 -0.00022 0.00004 -0.00018 1.99971 A7 2.18855 0.00011 0.00032 0.00023 0.00054 2.18909 A8 1.99988 -0.00005 -0.00017 -0.00001 -0.00018 1.99970 A9 2.09473 -0.00006 -0.00015 -0.00021 -0.00036 2.09437 A10 2.12880 -0.00001 -0.00001 -0.00009 -0.00009 2.12871 A11 2.14706 0.00004 0.00011 0.00013 0.00024 2.14730 A12 2.00732 -0.00002 -0.00010 -0.00004 -0.00014 2.00717 D1 3.13279 0.00000 -0.00028 0.00027 -0.00001 3.13278 D2 -0.00060 0.00000 -0.00045 0.00026 -0.00019 -0.00078 D3 -0.00467 0.00001 0.00001 0.00015 0.00015 -0.00451 D4 -0.24427 -0.00001 -0.00216 0.00318 0.00102 -0.24325 D5 2.90506 0.00000 -0.00215 0.00311 0.00095 2.90601 D6 2.90513 0.00000 -0.00232 0.00317 0.00085 2.90599 D7 -3.13811 0.00000 0.00006 0.00000 0.00006 -3.13806 D8 -0.00070 -0.00001 -0.00019 0.00014 -0.00005 -0.00074 D9 -0.00465 0.00000 0.00005 0.00008 0.00013 -0.00452 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002263 0.001800 NO RMS Displacement 0.000891 0.001200 YES Predicted change in Energy=-9.384687D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153470 0.801902 0.011035 2 1 0 -0.726839 -0.207205 0.079324 3 1 0 -2.249514 0.840147 -0.033782 4 6 0 -0.405816 1.907346 -0.020774 5 1 0 -0.888132 2.898541 -0.098542 6 6 0 1.042763 1.943905 0.029490 7 6 0 1.831033 0.923385 0.374684 8 1 0 1.487556 2.918590 -0.241337 9 1 0 2.924606 1.015306 0.396428 10 1 0 1.442561 -0.062804 0.660201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097713 0.000000 3 H 1.097627 1.851561 0.000000 4 C 1.334917 2.141121 2.130330 0.000000 5 H 2.116201 3.115013 2.468712 1.105054 0.000000 6 C 2.475469 2.785901 3.472948 1.449911 2.157795 7 C 3.009029 2.812148 4.101784 2.475491 3.393972 8 H 3.393976 3.844081 4.281202 2.157804 2.380060 9 H 4.101801 3.863695 5.194928 3.472968 4.281185 10 H 2.812207 2.250459 3.863722 2.785986 3.844137 6 7 8 9 10 6 C 0.000000 7 C 1.334912 0.000000 8 H 1.105079 2.116200 0.000000 9 H 2.130323 1.097645 2.468674 0.000000 10 H 2.141149 1.097725 3.115046 1.851582 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.504091 -0.507303 0.035595 2 1 0 1.109758 -1.520674 0.185776 3 1 0 2.597155 -0.441225 -0.039430 4 6 0 0.723472 0.572466 -0.046488 5 1 0 1.174764 1.570906 -0.190013 6 6 0 -0.723454 0.572452 0.046492 7 6 0 -1.504095 -0.507293 -0.035599 8 1 0 -1.174761 1.570913 0.190007 9 1 0 -2.597175 -0.441154 0.039419 10 1 0 -1.109820 -1.520703 -0.185758 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8102762 5.8802739 4.6037423 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8694547469 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) Virtual (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: 11 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= 0.981D+00 DiagD=T ESCF= 62.472322 Diff= 0.581D+02 RMSDP= 0.302D+00. It= 2 PL= 0.296D+00 DiagD=T ESCF= 7.561753 Diff=-0.549D+02 RMSDP= 0.415D-01. It= 3 PL= 0.136D+00 DiagD=T ESCF= 2.282691 Diff=-0.528D+01 RMSDP= 0.296D-01. It= 4 PL= 0.131D-01 DiagD=T ESCF= 0.411749 Diff=-0.187D+01 RMSDP= 0.369D-02. It= 5 PL= 0.409D-02 DiagD=F ESCF= 1.330828 Diff= 0.919D+00 RMSDP= 0.950D-03. It= 6 PL= 0.133D-02 DiagD=F ESCF= 1.328106 Diff=-0.272D-02 RMSDP= 0.575D-03. It= 7 PL= 0.132D-03 DiagD=F ESCF= 1.327384 Diff=-0.722D-03 RMSDP= 0.764D-04. It= 8 PL= 0.656D-04 DiagD=F ESCF= 1.327613 Diff= 0.229D-03 RMSDP= 0.414D-04. 3-point extrapolation. It= 9 PL= 0.313D-04 DiagD=F ESCF= 1.327609 Diff=-0.452D-05 RMSDP= 0.444D-04. It= 10 PL= 0.403D-03 DiagD=F ESCF= 1.327312 Diff=-0.297D-03 RMSDP= 0.281D-03. It= 11 PL= 0.212D-03 DiagD=F ESCF= 1.327699 Diff= 0.388D-03 RMSDP= 0.156D-03. It= 12 PL= 0.100D-03 DiagD=F ESCF= 1.327636 Diff=-0.636D-04 RMSDP= 0.173D-03. It= 13 PL= 0.850D-05 DiagD=F ESCF= 1.327583 Diff=-0.532D-04 RMSDP= 0.125D-04. It= 14 PL= 0.460D-05 DiagD=F ESCF= 1.327607 Diff= 0.241D-04 RMSDP= 0.723D-05. 3-point extrapolation. It= 15 PL= 0.264D-05 DiagD=F ESCF= 1.327607 Diff=-0.136D-06 RMSDP= 0.868D-05. It= 16 PL= 0.188D-04 DiagD=F ESCF= 1.327605 Diff=-0.146D-05 RMSDP= 0.229D-04. It= 17 PL= 0.828D-05 DiagD=F ESCF= 1.327607 Diff= 0.203D-05 RMSDP= 0.129D-04. It= 18 PL= 0.475D-05 DiagD=F ESCF= 1.327607 Diff=-0.432D-06 RMSDP= 0.164D-04. It= 19 PL= 0.357D-06 DiagD=F ESCF= 1.327606 Diff=-0.452D-06 RMSDP= 0.266D-06. It= 20 PL= 0.140D-06 DiagD=F ESCF= 1.327607 Diff= 0.246D-06 RMSDP= 0.165D-06. It= 21 PL= 0.886D-07 DiagD=F ESCF= 1.327607 Diff=-0.746D-10 RMSDP= 0.184D-06. It= 22 PL= 0.207D-07 DiagD=F ESCF= 1.327607 Diff=-0.632D-10 RMSDP= 0.169D-07. Energy= 0.048789596237 NIter= 23. Dipole moment= -0.000005 -0.013957 -0.000001 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007561 0.000006038 -0.000004691 2 1 -0.000000010 -0.000010801 0.000002150 3 1 -0.000011822 0.000002688 -0.000000587 4 6 0.000018599 -0.000011079 0.000007192 5 1 -0.000007400 0.000011038 -0.000001198 6 6 -0.000013502 0.000007286 -0.000006563 7 6 0.000003673 -0.000002594 0.000003689 8 1 0.000000685 -0.000001732 0.000000378 9 1 0.000000231 0.000000574 -0.000000107 10 1 0.000001984 -0.000001420 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018599 RMS 0.000006843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013215 RMS 0.000005656 Search for a local minimum. Step number 11 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1119693E-07 0.5936370E-07 0.1886158 Update second derivatives using D2CorL and points 10 11 Trust test= 1.06D+00 RLast= 1.92D-03 DXMaxT set to 2.46D-01 RFO step: Lambda= 1.07284852D-09. Quartic linear search produced a step of 0.05846. Iteration 1 RMS(Cart)= 0.00080799 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07438 0.00001 -0.00001 0.00003 0.00002 2.07440 R2 2.07421 0.00001 -0.00001 0.00004 0.00003 2.07424 R3 2.52263 0.00000 0.00000 0.00000 0.00000 2.52263 R4 2.08825 0.00001 -0.00001 0.00004 0.00004 2.08829 R5 2.73993 -0.00001 -0.00001 -0.00002 -0.00002 2.73991 R6 2.52262 0.00001 0.00000 0.00001 0.00001 2.52262 R7 2.08830 0.00000 0.00000 -0.00001 0.00000 2.08829 R8 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 R9 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 A1 2.00718 0.00000 -0.00001 0.00001 0.00000 2.00718 A2 2.14726 0.00001 0.00001 0.00003 0.00003 2.14729 A3 2.12874 -0.00001 0.00000 -0.00003 -0.00004 2.12870 A4 2.09440 -0.00001 -0.00002 -0.00001 -0.00003 2.09437 A5 2.18905 0.00001 0.00003 0.00000 0.00002 2.18907 A6 1.99971 0.00000 -0.00001 0.00001 0.00000 1.99972 A7 2.18909 0.00001 0.00003 -0.00005 -0.00001 2.18908 A8 1.99970 0.00000 -0.00001 0.00002 0.00001 1.99971 A9 2.09437 0.00000 -0.00002 0.00002 0.00000 2.09437 A10 2.12871 0.00000 -0.00001 0.00000 -0.00001 2.12870 A11 2.14730 0.00000 0.00001 -0.00001 0.00000 2.14730 A12 2.00717 0.00000 -0.00001 0.00001 0.00001 2.00718 D1 3.13278 0.00000 0.00000 -0.00001 -0.00001 3.13277 D2 -0.00078 0.00000 -0.00001 0.00009 0.00008 -0.00070 D3 -0.00451 0.00000 0.00001 -0.00004 -0.00003 -0.00454 D4 -0.24325 0.00000 0.00006 -0.00158 -0.00152 -0.24477 D5 2.90601 0.00000 0.00006 -0.00151 -0.00145 2.90456 D6 2.90599 0.00000 0.00005 -0.00148 -0.00143 2.90456 D7 -3.13806 0.00000 0.00000 0.00004 0.00004 -3.13801 D8 -0.00074 0.00000 0.00000 0.00005 0.00004 -0.00070 D9 -0.00452 0.00000 0.00001 -0.00003 -0.00002 -0.00455 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002178 0.001800 NO RMS Displacement 0.000808 0.001200 YES Predicted change in Energy=-3.342533D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153495 0.801877 0.010729 2 1 0 -0.726913 -0.207320 0.078171 3 1 0 -2.249567 0.840235 -0.033728 4 6 0 -0.405808 1.907313 -0.020510 5 1 0 -0.888143 2.898586 -0.097441 6 6 0 1.042776 1.943808 0.029259 7 6 0 1.831072 0.923479 0.374974 8 1 0 1.487560 2.918267 -0.242385 9 1 0 2.924658 1.015341 0.396335 10 1 0 1.442609 -0.062473 0.661323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097724 0.000000 3 H 1.097643 1.851585 0.000000 4 C 1.334916 2.141149 2.130323 0.000000 5 H 2.116200 3.115042 2.468672 1.105073 0.000000 6 C 2.475471 2.785954 3.472947 1.449898 2.157800 7 C 3.009170 2.812487 4.101899 2.475474 3.393869 8 H 3.393869 3.843949 4.281107 2.157800 2.380202 9 H 4.101901 3.863949 5.195018 3.472950 4.281107 10 H 2.812495 2.251194 3.863954 2.785965 3.843956 6 7 8 9 10 6 C 0.000000 7 C 1.334915 0.000000 8 H 1.105077 2.116202 0.000000 9 H 2.130323 1.097646 2.468671 0.000000 10 H 2.141153 1.097726 3.115048 1.851586 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.504158 -0.507253 0.035811 2 1 0 1.109975 -1.520567 0.186850 3 1 0 2.597205 -0.441118 -0.039653 4 6 0 0.723439 0.572403 -0.046780 5 1 0 1.174649 1.570777 -0.191162 6 6 0 -0.723437 0.572402 0.046780 7 6 0 -1.504159 -0.507251 -0.035811 8 1 0 -1.174646 1.570780 0.191162 9 1 0 -2.597208 -0.441110 0.039656 10 1 0 -1.109984 -1.520570 -0.186850 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8116653 5.8797713 4.6037322 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8690355066 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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) Virtual (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: 11 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= 0.688D+00 DiagD=T ESCF= 5.020085 Diff= 0.684D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.584743 Diff=-0.344D+01 RMSDP= 0.727D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.348926 Diff=-0.236D+00 RMSDP= 0.299D-02. It= 4 PL= 0.109D-02 DiagD=F ESCF= 1.319699 Diff=-0.292D-01 RMSDP= 0.203D-03. It= 5 PL= 0.466D-03 DiagD=F ESCF= 1.327631 Diff= 0.793D-02 RMSDP= 0.806D-04. It= 6 PL= 0.201D-03 DiagD=F ESCF= 1.327611 Diff=-0.203D-04 RMSDP= 0.602D-04. It= 7 PL= 0.155D-04 DiagD=F ESCF= 1.327603 Diff=-0.776D-05 RMSDP= 0.353D-05. It= 8 PL= 0.671D-05 DiagD=F ESCF= 1.327606 Diff= 0.327D-05 RMSDP= 0.156D-05. It= 9 PL= 0.296D-05 DiagD=F ESCF= 1.327606 Diff=-0.673D-08 RMSDP= 0.137D-05. It= 10 PL= 0.322D-06 DiagD=F ESCF= 1.327606 Diff=-0.346D-08 RMSDP= 0.702D-07. Energy= 0.048789593258 NIter= 11. Dipole moment= -0.000001 -0.013928 0.000001 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002142 0.000001313 -0.000000313 2 1 0.000000131 -0.000000969 0.000000324 3 1 -0.000001593 0.000000117 0.000000047 4 6 -0.000000433 -0.000003001 0.000000236 5 1 -0.000000764 0.000002155 -0.000000223 6 6 0.000001064 0.000000015 0.000000251 7 6 -0.000000434 0.000000224 -0.000000196 8 1 -0.000000023 0.000000113 -0.000000013 9 1 0.000000002 0.000000040 0.000000047 10 1 -0.000000092 -0.000000007 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003001 RMS 0.000000932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002282 RMS 0.000000607 Search for a local minimum. Step number 12 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.9692125E-09 0.8448114E-08 0.1147253 Update second derivatives using D2CorL and points 11 12 Trust test= 8.91D-01 RLast= 2.54D-03 DXMaxT set to 2.46D-01 RFO step: Lambda= 3.95677963D-11. Quartic linear search produced a step of -0.10720. Iteration 1 RMS(Cart)= 0.00023072 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 R2 2.07424 0.00000 0.00000 0.00001 0.00000 2.07425 R3 2.52263 0.00000 0.00000 0.00000 0.00000 2.52262 R4 2.08829 0.00000 0.00000 0.00001 0.00001 2.08829 R5 2.73991 0.00000 0.00000 0.00000 0.00000 2.73991 R6 2.52262 0.00000 0.00000 0.00000 0.00000 2.52262 R7 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 R8 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 R9 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 A1 2.00718 0.00000 0.00000 0.00000 -0.00001 2.00718 A2 2.14729 0.00000 0.00000 0.00001 0.00001 2.14730 A3 2.12870 0.00000 0.00000 -0.00001 0.00000 2.12870 A4 2.09437 0.00000 0.00000 -0.00001 -0.00001 2.09436 A5 2.18907 0.00000 0.00000 0.00002 0.00001 2.18909 A6 1.99972 0.00000 0.00000 -0.00001 -0.00001 1.99971 A7 2.18908 0.00000 0.00000 0.00001 0.00001 2.18909 A8 1.99971 0.00000 0.00000 0.00000 0.00000 1.99971 A9 2.09437 0.00000 0.00000 -0.00001 -0.00001 2.09436 A10 2.12870 0.00000 0.00000 0.00000 0.00000 2.12870 A11 2.14730 0.00000 0.00000 0.00001 0.00001 2.14730 A12 2.00718 0.00000 0.00000 0.00000 0.00000 2.00718 D1 3.13277 0.00000 0.00000 0.00001 0.00002 3.13278 D2 -0.00070 0.00000 -0.00001 0.00001 0.00000 -0.00070 D3 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D4 -0.24477 0.00000 0.00016 0.00025 0.00042 -0.24435 D5 2.90456 0.00000 0.00016 0.00025 0.00040 2.90497 D6 2.90456 0.00000 0.00015 0.00025 0.00041 2.90496 D7 -3.13801 0.00000 0.00000 0.00000 0.00000 -3.13802 D8 -0.00070 0.00000 0.00000 0.00001 0.00000 -0.00070 D9 -0.00455 0.00000 0.00000 0.00001 0.00001 -0.00454 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000635 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.706974D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3349 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1051 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4499 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3349 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1051 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.003 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0309 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9657 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9985 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.4247 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5753 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.425 -DE/DX = 0.0 ! ! A8 A(4,6,8) 114.575 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.9985 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.9656 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.0312 -DE/DX = 0.0 ! ! A12 A(9,7,10) 115.0028 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4942 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0403 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2602 -DE/DX = 0.0 ! ! D4 D(1,4,6,7) -14.0243 -DE/DX = 0.0 ! ! D5 D(1,4,6,8) 166.4191 -DE/DX = 0.0 ! ! D6 D(5,4,6,7) 166.419 -DE/DX = 0.0 ! ! D7 D(4,6,7,9) -179.7949 -DE/DX = 0.0 ! ! D8 D(4,6,7,10) -0.0402 -DE/DX = 0.0 ! ! D9 D(8,6,7,9) -0.2605 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153495 0.801877 0.010729 2 1 0 -0.726913 -0.207320 0.078171 3 1 0 -2.249567 0.840235 -0.033728 4 6 0 -0.405808 1.907313 -0.020510 5 1 0 -0.888143 2.898586 -0.097441 6 6 0 1.042776 1.943808 0.029259 7 6 0 1.831072 0.923479 0.374974 8 1 0 1.487560 2.918267 -0.242385 9 1 0 2.924658 1.015341 0.396335 10 1 0 1.442609 -0.062473 0.661323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097724 0.000000 3 H 1.097643 1.851585 0.000000 4 C 1.334916 2.141149 2.130323 0.000000 5 H 2.116200 3.115042 2.468672 1.105073 0.000000 6 C 2.475471 2.785954 3.472947 1.449898 2.157800 7 C 3.009170 2.812487 4.101899 2.475474 3.393869 8 H 3.393869 3.843949 4.281107 2.157800 2.380202 9 H 4.101901 3.863949 5.195018 3.472950 4.281107 10 H 2.812495 2.251194 3.863954 2.785965 3.843956 6 7 8 9 10 6 C 0.000000 7 C 1.334915 0.000000 8 H 1.105077 2.116202 0.000000 9 H 2.130323 1.097646 2.468671 0.000000 10 H 2.141153 1.097726 3.115048 1.851586 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.504158 -0.507253 0.035811 2 1 0 1.109975 -1.520567 0.186850 3 1 0 2.597205 -0.441118 -0.039653 4 6 0 0.723439 0.572403 -0.046780 5 1 0 1.174649 1.570777 -0.191162 6 6 0 -0.723437 0.572402 0.046780 7 6 0 -1.504159 -0.507251 -0.035811 8 1 0 -1.174646 1.570780 0.191162 9 1 0 -2.597208 -0.441110 0.039656 10 1 0 -1.109984 -1.520570 -0.186850 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8116653 5.8797713 4.6037322 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32754 -1.12526 -0.88744 -0.70176 -0.61902 Alpha occ. eigenvalues -- -0.55059 -0.51616 -0.45259 -0.43703 -0.43596 Alpha occ. eigenvalues -- -0.34455 Alpha virt. eigenvalues -- 0.01796 0.08356 0.14490 0.14595 0.15713 Alpha virt. eigenvalues -- 0.16973 0.18688 0.18993 0.20823 0.21068 Alpha virt. eigenvalues -- 0.21955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208313 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887843 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887347 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136764 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.879733 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136764 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.208313 0.000000 0.000000 0.000000 8 H 0.000000 0.879733 0.000000 0.000000 9 H 0.000000 0.000000 0.887347 0.000000 10 H 0.000000 0.000000 0.000000 0.887843 Mulliken atomic charges: 1 1 C -0.208313 2 H 0.112157 3 H 0.112653 4 C -0.136764 5 H 0.120267 6 C -0.136764 7 C -0.208313 8 H 0.120267 9 H 0.112653 10 H 0.112157 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016497 2 H 0.000000 3 H 0.000000 4 C -0.016496 5 H 0.000000 6 C -0.016497 7 C 0.016497 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C4H6|PCUSER|23-Mar-2011|0||# opt=calcfc fre q am1 geom=connectivity||opt freq non planar butadiene||0,1|C,-1.15349 52714,0.8018767107,0.0107286665|H,-0.726913046,-0.2073200588,0.0781709 842|H,-2.249566626,0.8402350387,-0.0337276854|C,-0.4058084984,1.907312 997,-0.0205099932|H,-0.8881427262,2.8985861515,-0.0974412879|C,1.04277 58147,1.9438076654,0.0292589638|C,1.8310716771,0.9234794169,0.37497403 61|H,1.4875603778,2.9182671596,-0.242385126|H,2.9246578726,1.015341461 8,0.39633495|H,1.4426089159,-0.0624731229,0.6613231718||Version=IA32W- G03RevE.01|State=1-A|HF=0.0487896|RMSD=0.000e+000|RMSF=9.322e-007|Ther mal=0.|Dipole=0.0002626,-0.0137115,0.0024303|PG=C01 [X(C4H6)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 16:11:35 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/10=4,30=1,46=1/3; 99//99; ----------------------------- opt freq non planar butadiene ----------------------------- Redundant internal coordinates taken from checkpoint file: H:\Lab Reports\Year 3\Computational\Module 3\new diels alder\optfreq_nonplanarbutadiene_am1.chk Charge = 0 Multiplicity = 1 C,0,-1.1534952714,0.8018767107,0.0107286665 H,0,-0.726913046,-0.2073200588,0.0781709842 H,0,-2.249566626,0.8402350387,-0.0337276854 C,0,-0.4058084984,1.907312997,-0.0205099932 H,0,-0.8881427262,2.8985861515,-0.0974412879 C,0,1.0427758147,1.9438076654,0.0292589638 C,0,1.8310716771,0.9234794169,0.3749740361 H,0,1.4875603778,2.9182671596,-0.242385126 H,0,2.9246578726,1.0153414618,0.39633495 H,0,1.4426089159,-0.0624731229,0.6613231718 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0976 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3349 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.1051 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4499 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3349 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.1051 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0976 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.003 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.0309 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.9657 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.9985 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.4247 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.5753 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 125.425 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 114.575 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.9985 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 121.9656 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.0312 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 115.0028 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.4942 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0403 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.2602 calculate D2E/DX2 analytically ! ! D4 D(1,4,6,7) -14.0243 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,8) 166.4191 calculate D2E/DX2 analytically ! ! D6 D(5,4,6,7) 166.419 calculate D2E/DX2 analytically ! ! D7 D(4,6,7,9) -179.7949 calculate D2E/DX2 analytically ! ! D8 D(4,6,7,10) -0.0402 calculate D2E/DX2 analytically ! ! D9 D(8,6,7,9) -0.2605 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153495 0.801877 0.010729 2 1 0 -0.726913 -0.207320 0.078171 3 1 0 -2.249567 0.840235 -0.033728 4 6 0 -0.405808 1.907313 -0.020510 5 1 0 -0.888143 2.898586 -0.097441 6 6 0 1.042776 1.943808 0.029259 7 6 0 1.831072 0.923479 0.374974 8 1 0 1.487560 2.918267 -0.242385 9 1 0 2.924658 1.015341 0.396335 10 1 0 1.442609 -0.062473 0.661323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097724 0.000000 3 H 1.097643 1.851585 0.000000 4 C 1.334916 2.141149 2.130323 0.000000 5 H 2.116200 3.115042 2.468672 1.105073 0.000000 6 C 2.475471 2.785954 3.472947 1.449898 2.157800 7 C 3.009170 2.812487 4.101899 2.475474 3.393869 8 H 3.393869 3.843949 4.281107 2.157800 2.380202 9 H 4.101901 3.863949 5.195018 3.472950 4.281107 10 H 2.812495 2.251194 3.863954 2.785965 3.843956 6 7 8 9 10 6 C 0.000000 7 C 1.334915 0.000000 8 H 1.105077 2.116202 0.000000 9 H 2.130323 1.097646 2.468671 0.000000 10 H 2.141153 1.097726 3.115048 1.851586 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.504158 -0.507253 0.035811 2 1 0 1.109975 -1.520567 0.186850 3 1 0 2.597205 -0.441118 -0.039653 4 6 0 0.723439 0.572403 -0.046780 5 1 0 1.174649 1.570777 -0.191162 6 6 0 -0.723437 0.572402 0.046780 7 6 0 -1.504159 -0.507251 -0.035811 8 1 0 -1.174646 1.570780 0.191162 9 1 0 -2.597208 -0.441110 0.039656 10 1 0 -1.109984 -1.520570 -0.186850 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8116653 5.8797713 4.6037322 Standard basis: VSTO-3G (5D, 7F) There are 22 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. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8690355066 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: H:\Lab Reports\Year 3\Computational\Module 3\new diels alder\optfreq_nonplanarbu tadiene_am1.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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: 11 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= 0.688D+00 DiagD=T ESCF= 5.020065 Diff= 0.684D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.584743 Diff=-0.344D+01 RMSDP= 0.727D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.348926 Diff=-0.236D+00 RMSDP= 0.299D-02. It= 4 PL= 0.109D-02 DiagD=F ESCF= 1.319700 Diff=-0.292D-01 RMSDP= 0.203D-03. It= 5 PL= 0.466D-03 DiagD=F ESCF= 1.327631 Diff= 0.793D-02 RMSDP= 0.806D-04. It= 6 PL= 0.201D-03 DiagD=F ESCF= 1.327611 Diff=-0.203D-04 RMSDP= 0.602D-04. It= 7 PL= 0.156D-04 DiagD=F ESCF= 1.327603 Diff=-0.776D-05 RMSDP= 0.354D-05. It= 8 PL= 0.678D-05 DiagD=F ESCF= 1.327606 Diff= 0.327D-05 RMSDP= 0.156D-05. It= 9 PL= 0.299D-05 DiagD=F ESCF= 1.327606 Diff=-0.680D-08 RMSDP= 0.138D-05. It= 10 PL= 0.321D-06 DiagD=F ESCF= 1.327606 Diff=-0.353D-08 RMSDP= 0.742D-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. Maximum difference in off-diagonal FC elements: I= 10 J= 2 Difference= 7.0330201567D-05 Max difference between analytic and numerical forces: I= 16 Difference= 7.4070149986D-05 Energy= 0.048789593258 NIter= 11. Dipole moment= -0.000001 -0.013928 0.000001 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32754 -1.12526 -0.88744 -0.70176 -0.61902 Alpha occ. eigenvalues -- -0.55059 -0.51616 -0.45259 -0.43703 -0.43596 Alpha occ. eigenvalues -- -0.34455 Alpha virt. eigenvalues -- 0.01796 0.08356 0.14490 0.14595 0.15713 Alpha virt. eigenvalues -- 0.16973 0.18688 0.18993 0.20823 0.21068 Alpha virt. eigenvalues -- 0.21955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208313 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887843 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887347 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136764 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.879733 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136764 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.208313 0.000000 0.000000 0.000000 8 H 0.000000 0.879733 0.000000 0.000000 9 H 0.000000 0.000000 0.887347 0.000000 10 H 0.000000 0.000000 0.000000 0.887843 Mulliken atomic charges: 1 1 C -0.208313 2 H 0.112157 3 H 0.112653 4 C -0.136764 5 H 0.120267 6 C -0.136764 7 C -0.208313 8 H 0.120267 9 H 0.112653 10 H 0.112157 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016497 2 H 0.000000 3 H 0.000000 4 C -0.016496 5 H 0.000000 6 C -0.016497 7 C 0.016497 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.194371 2 H 0.082548 3 H 0.104432 4 C -0.086215 5 H 0.093625 6 C -0.086196 7 C -0.194373 8 H 0.093616 9 H 0.104435 10 H 0.082554 Sum of APT charges= 0.00005 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007391 2 H 0.000000 3 H 0.000000 4 C 0.007410 5 H 0.000000 6 C 0.007419 7 C -0.007384 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00005 Full mass-weighted force constant matrix: Low frequencies --- -8.1036 -0.0457 -0.0103 0.0326 4.6189 8.7491 Low frequencies --- 54.9693 304.2718 480.4734 Diagonal vibrational polarizability: 0.2598953 0.4933385 4.3060065 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 -- 54.9681 304.2718 480.4734 Red. masses -- 1.4976 2.5658 1.1705 Frc consts -- 0.0027 0.1400 0.1592 IR Inten -- 0.0253 0.0412 7.6820 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.08 0.23 0.07 0.00 -0.01 0.01 0.04 2 1 0.03 0.06 0.46 0.48 -0.03 -0.05 -0.11 -0.02 -0.37 3 1 0.00 -0.01 -0.11 0.22 0.36 0.03 0.02 0.00 0.54 4 6 -0.01 -0.01 -0.12 0.00 -0.10 0.01 0.02 0.03 -0.07 5 1 -0.05 -0.05 -0.49 -0.11 -0.03 0.04 0.04 0.06 0.21 6 6 0.01 -0.01 0.12 0.00 -0.10 -0.01 0.02 -0.03 -0.07 7 6 -0.01 0.01 -0.08 -0.23 0.07 0.00 -0.01 -0.01 0.04 8 1 0.05 -0.05 0.49 0.11 -0.03 -0.04 0.04 -0.06 0.21 9 1 0.00 -0.01 0.11 -0.22 0.36 -0.03 0.02 0.00 0.54 10 1 -0.03 0.06 -0.46 -0.48 -0.03 0.05 -0.11 0.02 -0.37 4 5 6 A A A Frequencies -- 593.5267 696.6460 942.6756 Red. masses -- 2.0383 1.3089 1.1504 Frc consts -- 0.4231 0.3743 0.6023 IR Inten -- 0.6062 0.2140 39.3156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.02 2 1 -0.45 0.21 0.13 0.05 0.04 0.39 -0.05 -0.02 -0.27 3 1 -0.06 -0.36 -0.14 -0.03 -0.05 -0.56 0.02 -0.01 0.19 4 6 0.11 0.17 0.01 0.01 0.01 0.12 0.00 0.01 0.08 5 1 0.01 0.19 -0.04 0.03 0.00 0.14 -0.06 -0.06 -0.61 6 6 0.11 -0.17 0.01 -0.01 0.01 -0.12 0.00 -0.01 0.08 7 6 -0.07 -0.05 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.02 8 1 0.01 -0.19 -0.04 -0.03 0.00 -0.14 -0.06 0.06 -0.61 9 1 -0.06 0.36 -0.14 0.03 -0.05 0.56 0.02 0.01 0.19 10 1 -0.45 -0.21 0.13 -0.05 0.04 -0.39 -0.05 0.02 -0.27 7 8 9 A A A Frequencies -- 957.6543 996.8057 1052.2083 Red. masses -- 1.3897 1.4289 1.3790 Frc consts -- 0.7509 0.8365 0.8996 IR Inten -- 0.0123 0.6001 1.2010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 0.01 0.01 0.00 -0.01 0.01 0.01 0.12 2 1 0.36 -0.18 -0.02 -0.03 -0.02 -0.23 -0.03 -0.06 -0.50 3 1 -0.13 0.54 -0.05 0.02 -0.04 0.03 -0.03 -0.06 -0.48 4 6 -0.06 0.00 0.01 0.02 0.02 0.14 0.00 0.00 -0.05 5 1 0.07 -0.07 -0.06 -0.03 -0.08 -0.65 0.00 0.00 0.02 6 6 0.06 0.00 -0.01 -0.02 0.02 -0.14 0.00 0.00 0.05 7 6 0.11 -0.02 -0.01 -0.01 0.00 0.01 -0.01 0.01 -0.12 8 1 -0.07 -0.07 0.06 0.03 -0.08 0.65 0.00 0.00 -0.02 9 1 0.13 0.54 0.05 -0.02 -0.04 -0.03 0.03 -0.06 0.48 10 1 -0.36 -0.18 0.02 0.03 -0.02 0.23 0.03 -0.06 0.50 10 11 12 A A A Frequencies -- 1054.7184 1084.9907 1186.2251 Red. masses -- 1.3376 1.6533 1.4396 Frc consts -- 0.8767 1.1467 1.1935 IR Inten -- 91.6939 2.7988 0.0441 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.12 -0.12 -0.03 0.01 0.04 -0.05 0.00 2 1 -0.02 -0.07 -0.49 0.35 -0.18 0.00 0.21 -0.10 0.00 3 1 -0.03 -0.05 -0.48 -0.13 0.48 -0.04 0.05 -0.05 0.02 4 6 0.00 0.00 -0.03 0.08 0.09 0.00 0.10 0.07 -0.03 5 1 0.01 0.00 -0.02 0.25 -0.01 -0.06 0.63 -0.17 -0.01 6 6 0.00 0.00 -0.03 0.08 -0.09 0.00 -0.10 0.07 0.03 7 6 0.01 -0.01 0.12 -0.12 0.03 0.01 -0.04 -0.05 0.00 8 1 0.01 0.00 -0.02 0.25 0.01 -0.06 -0.63 -0.17 0.01 9 1 -0.03 0.05 -0.48 -0.13 -0.48 -0.04 -0.05 -0.05 -0.02 10 1 -0.02 0.07 -0.50 0.35 0.18 0.00 -0.21 -0.10 0.00 13 14 15 A A A Frequencies -- 1287.9918 1354.8863 1401.6739 Red. masses -- 1.1440 1.4215 1.0908 Frc consts -- 1.1181 1.5375 1.2626 IR Inten -- 0.0458 0.0001 0.8621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.01 -0.01 -0.07 0.01 0.02 -0.03 0.00 2 1 -0.17 0.13 -0.01 0.37 -0.21 0.01 -0.45 0.16 0.01 3 1 0.00 0.03 -0.01 0.02 -0.15 0.02 -0.03 0.50 -0.06 4 6 -0.04 -0.02 0.01 0.09 0.07 -0.01 0.03 -0.04 0.00 5 1 0.60 -0.30 -0.01 -0.43 0.30 0.00 -0.12 0.03 0.01 6 6 -0.04 0.02 0.01 -0.09 0.07 0.01 0.03 0.04 0.00 7 6 0.00 -0.06 -0.01 0.01 -0.07 -0.01 0.02 0.03 0.00 8 1 0.60 0.30 -0.01 0.43 0.30 0.00 -0.12 -0.03 0.01 9 1 0.00 -0.03 -0.01 -0.02 -0.15 -0.02 -0.03 -0.50 -0.06 10 1 -0.17 -0.13 -0.01 -0.37 -0.21 -0.01 -0.45 -0.16 0.01 16 17 18 A A A Frequencies -- 1449.5400 1836.1659 1867.7294 Red. masses -- 1.4063 7.6950 9.5354 Frc consts -- 1.7410 15.2856 19.5982 IR Inten -- 4.1015 0.7191 0.3929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.01 -0.22 0.30 -0.02 0.22 -0.29 0.02 2 1 0.42 -0.11 -0.01 0.16 0.16 -0.03 -0.16 -0.16 0.02 3 1 0.01 -0.52 0.06 -0.20 -0.10 0.03 0.20 0.01 -0.01 4 6 -0.10 -0.02 0.01 0.25 -0.33 0.02 -0.42 0.29 -0.01 5 1 0.09 -0.10 0.00 -0.29 -0.06 0.03 0.01 0.15 -0.03 6 6 0.10 -0.02 -0.01 0.25 0.33 0.02 0.42 0.29 0.01 7 6 0.04 0.08 0.01 -0.22 -0.30 -0.02 -0.22 -0.29 -0.02 8 1 -0.09 -0.10 0.00 -0.29 0.06 0.03 -0.01 0.15 0.03 9 1 -0.01 -0.52 -0.06 -0.20 0.10 0.03 -0.20 0.01 0.01 10 1 -0.42 -0.11 0.01 0.16 -0.16 -0.03 0.16 -0.16 -0.02 19 20 21 A A A Frequencies -- 3142.4277 3150.0240 3178.6518 Red. masses -- 1.0756 1.0807 1.1033 Frc consts -- 6.2580 6.3179 6.5680 IR Inten -- 0.3532 15.3851 9.0843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.02 0.02 0.00 -0.05 -0.04 0.01 2 1 0.07 0.18 -0.03 -0.08 -0.23 0.03 0.15 0.44 -0.06 3 1 0.14 0.00 -0.01 -0.20 0.00 0.01 0.46 0.01 -0.03 4 6 0.02 0.05 -0.01 -0.02 -0.05 0.01 -0.01 -0.02 0.00 5 1 -0.27 -0.60 0.09 0.26 0.57 -0.08 0.09 0.21 -0.03 6 6 0.02 -0.05 -0.01 0.02 -0.05 -0.01 -0.01 0.02 0.00 7 6 -0.02 0.01 0.00 -0.02 0.02 0.00 -0.05 0.04 0.01 8 1 -0.27 0.60 0.09 -0.26 0.57 0.08 0.09 -0.22 -0.03 9 1 0.14 0.00 -0.01 0.20 0.00 -0.01 0.47 -0.01 -0.03 10 1 0.07 -0.18 -0.03 0.08 -0.23 -0.03 0.15 -0.44 -0.07 22 23 24 A A A Frequencies -- 3180.5442 3214.2992 3215.6963 Red. masses -- 1.1038 1.0541 1.0533 Frc consts -- 6.5790 6.4163 6.4173 IR Inten -- 20.1573 41.3973 17.8053 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.01 -0.03 0.04 0.00 0.03 -0.03 0.00 2 1 -0.15 -0.43 0.06 -0.18 -0.44 0.07 0.18 0.44 -0.07 3 1 -0.43 -0.01 0.03 0.50 0.04 -0.04 -0.52 -0.04 0.04 4 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.13 -0.29 0.04 -0.01 -0.03 0.00 0.01 0.02 0.00 6 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.04 0.01 -0.03 -0.04 0.00 -0.03 -0.03 0.00 8 1 0.13 -0.29 -0.04 -0.01 0.03 0.00 -0.01 0.02 0.00 9 1 0.42 -0.01 -0.03 0.51 -0.04 -0.04 0.51 -0.04 -0.04 10 1 0.15 -0.43 -0.06 -0.18 0.45 0.07 -0.18 0.43 0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 86.71777 306.94071 392.01698 X 1.00000 0.00000 -0.00279 Y 0.00000 1.00000 0.00000 Z 0.00279 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99880 0.28218 0.22094 Rotational constants (GHZ): 20.81167 5.87977 4.60373 Zero-point vibrational energy 225405.1 (Joules/Mol) 53.87312 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.09 437.78 691.29 853.95 1002.32 (Kelvin) 1356.30 1377.85 1434.18 1513.89 1517.50 1561.06 1706.71 1853.13 1949.38 2016.69 2085.56 2641.83 2687.24 4521.25 4532.18 4573.37 4576.09 4624.65 4626.66 Zero-point correction= 0.085852 (Hartree/Particle) Thermal correction to Energy= 0.090708 Thermal correction to Enthalpy= 0.091652 Thermal correction to Gibbs Free Energy= 0.058431 Sum of electronic and zero-point Energies= 0.134642 Sum of electronic and thermal Energies= 0.139497 Sum of electronic and thermal Enthalpies= 0.140441 Sum of electronic and thermal Free Energies= 0.107220 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.920 15.694 69.920 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.860 Vibrational 55.142 9.733 8.175 Vibration 1 0.596 1.976 4.630 Vibration 2 0.695 1.666 1.393 Vibration 3 0.837 1.293 0.709 Vibration 4 0.951 1.046 0.461 Q Log10(Q) Ln(Q) Total Bot 0.132968D-26 -26.876253 -61.884860 Total V=0 0.410177D+13 12.612971 29.042439 Vib (Bot) 0.232838D-38 -38.632945 -88.955644 Vib (Bot) 1 0.375888D+01 0.575059 1.324122 Vib (Bot) 2 0.623512D+00 -0.205155 -0.472388 Vib (Bot) 3 0.347946D+00 -0.458488 -1.055708 Vib (Bot) 4 0.253254D+00 -0.596444 -1.373362 Vib (V=0) 0.718255D+01 0.856279 1.971655 Vib (V=0) 1 0.429199D+01 0.632659 1.456751 Vib (V=0) 2 0.129923D+01 0.113686 0.261771 Vib (V=0) 3 0.110915D+01 0.044991 0.103596 Vib (V=0) 4 0.106048D+01 0.025502 0.058721 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.365662D+05 4.563080 10.506880 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002141 0.000001312 -0.000000321 2 1 0.000000129 -0.000000971 0.000000304 3 1 -0.000001592 0.000000120 0.000000060 4 6 -0.000000431 -0.000002995 0.000000260 5 1 -0.000000766 0.000002155 -0.000000208 6 6 0.000001072 0.000000011 0.000000239 7 6 -0.000000439 0.000000227 -0.000000191 8 1 -0.000000022 0.000000107 -0.000000036 9 1 0.000000004 0.000000033 0.000000032 10 1 -0.000000095 0.000000000 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002995 RMS 0.000000932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002282 RMS 0.000000604 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00055 0.02435 0.02527 0.03001 0.03810 Eigenvalues --- 0.09812 0.09993 0.10649 0.11316 0.11624 Eigenvalues --- 0.12273 0.12495 0.14354 0.15973 0.19645 Eigenvalues --- 0.35403 0.35420 0.35922 0.35955 0.37612 Eigenvalues --- 0.37619 0.52606 0.81959 0.841611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 83.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019251 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 R2 2.07424 0.00000 0.00000 0.00001 0.00001 2.07425 R3 2.52263 0.00000 0.00000 0.00000 0.00000 2.52262 R4 2.08829 0.00000 0.00000 0.00001 0.00001 2.08829 R5 2.73991 0.00000 0.00000 0.00000 0.00000 2.73991 R6 2.52262 0.00000 0.00000 0.00000 0.00000 2.52262 R7 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 R8 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 R9 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 A1 2.00718 0.00000 0.00000 0.00000 0.00000 2.00718 A2 2.14729 0.00000 0.00000 0.00001 0.00001 2.14730 A3 2.12870 0.00000 0.00000 0.00000 0.00000 2.12870 A4 2.09437 0.00000 0.00000 -0.00001 -0.00001 2.09436 A5 2.18907 0.00000 0.00000 0.00001 0.00001 2.18909 A6 1.99972 0.00000 0.00000 -0.00001 -0.00001 1.99971 A7 2.18908 0.00000 0.00000 0.00001 0.00001 2.18909 A8 1.99971 0.00000 0.00000 0.00000 0.00000 1.99971 A9 2.09437 0.00000 0.00000 -0.00001 -0.00001 2.09436 A10 2.12870 0.00000 0.00000 0.00000 0.00000 2.12870 A11 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A12 2.00718 0.00000 0.00000 0.00000 0.00000 2.00718 D1 3.13277 0.00000 0.00000 0.00001 0.00001 3.13278 D2 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D3 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D4 -0.24477 0.00000 0.00000 0.00035 0.00035 -0.24442 D5 2.90456 0.00000 0.00000 0.00034 0.00034 2.90490 D6 2.90456 0.00000 0.00000 0.00034 0.00034 2.90490 D7 -3.13801 0.00000 0.00000 0.00000 0.00000 -3.13802 D8 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D9 -0.00455 0.00000 0.00000 0.00001 0.00001 -0.00454 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000530 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-1.146285D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3349 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1051 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4499 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3349 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1051 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.003 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0309 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9657 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9985 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.4247 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5753 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.425 -DE/DX = 0.0 ! ! A8 A(4,6,8) 114.575 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.9985 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.9656 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.0312 -DE/DX = 0.0 ! ! A12 A(9,7,10) 115.0028 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4942 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0403 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2602 -DE/DX = 0.0 ! ! D4 D(1,4,6,7) -14.0243 -DE/DX = 0.0 ! ! D5 D(1,4,6,8) 166.4191 -DE/DX = 0.0 ! ! D6 D(5,4,6,7) 166.419 -DE/DX = 0.0 ! ! D7 D(4,6,7,9) -179.7949 -DE/DX = 0.0 ! ! D8 D(4,6,7,10) -0.0402 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 16:11:37 2011.