Entering Link 1 = C:\G03W\l1.exe PID= 2728. 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 22-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\Tues Mod 3\cis buta opt.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=50,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1,18=50/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------ cis buta opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.16393 2.66678 -1.17498 H -1.63077 2.66678 -2.10268 H -3.23393 2.66678 -1.17498 C -1.48866 2.66678 0. H -2.02182 2.66678 0.9277 C 0.05134 2.66678 0. H 0.5845 2.66678 0.9277 C 0.73358 2.66678 -1.17094 H 0.20594 2.66678 -2.1018 H 1.80356 2.66678 -1.16459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D6 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D7 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D8 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D9 D(7,6,8,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -2.163934 2.666781 -1.174977 2 1 0 -1.630771 2.666781 -2.102682 3 1 0 -3.233934 2.666781 -1.174977 4 6 0 -1.488660 2.666781 0.000000 5 1 0 -2.021824 2.666781 0.927705 6 6 0 0.051340 2.666781 0.000000 7 1 0 0.584504 2.666781 0.927705 8 6 0 0.733583 2.666781 -1.170944 9 1 0 0.205941 2.666781 -2.101801 10 1 0 1.803564 2.666781 -1.164587 --------------------------------------------------------------------- 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 H 3.460518 3.753756 4.359099 2.271265 2.606327 8 C 2.897521 2.541320 3.967520 2.511867 3.463611 9 H 2.544663 1.836712 3.562547 2.699859 3.760431 10 H 3.967512 3.560152 5.037510 3.492135 4.360193 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487923 -1.469221 0.000000 2 1 0 0.568088 -1.641676 0.000000 3 1 0 -1.163637 -2.298866 0.000000 4 6 0 -0.972523 -0.203627 0.000000 5 1 0 -2.028534 -0.031172 0.000000 6 6 0 0.000000 0.990442 0.000000 7 1 0 -0.382616 1.989694 0.000000 8 6 0 1.338757 0.779971 0.000000 9 1 0 1.727303 -0.216990 0.000000 10 1 0 2.009529 1.613616 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1267026 6.1247706 4.6392012 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 56.9369936138 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 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= 5.585488 Diff= 0.125D+01 RMSDP= 0.302D+00. It= 2 PL= 0.536D-01 DiagD=T ESCF= 2.007849 Diff=-0.358D+01 RMSDP= 0.784D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 1.747099 Diff=-0.261D+00 RMSDP= 0.333D-02. It= 4 PL= 0.761D-03 DiagD=F ESCF= 1.713546 Diff=-0.336D-01 RMSDP= 0.332D-03. It= 5 PL= 0.358D-03 DiagD=F ESCF= 1.722419 Diff= 0.887D-02 RMSDP= 0.155D-03. 3-point extrapolation. It= 6 PL= 0.168D-03 DiagD=F ESCF= 1.722363 Diff=-0.559D-04 RMSDP= 0.133D-03. It= 7 PL= 0.854D-03 DiagD=F ESCF= 1.721594 Diff=-0.769D-03 RMSDP= 0.415D-03. It= 8 PL= 0.451D-03 DiagD=F ESCF= 1.722465 Diff= 0.871D-03 RMSDP= 0.200D-03. It= 9 PL= 0.209D-03 DiagD=F ESCF= 1.722374 Diff=-0.908D-04 RMSDP= 0.175D-03. It= 10 PL= 0.118D-04 DiagD=F ESCF= 1.722326 Diff=-0.480D-04 RMSDP= 0.748D-05. It= 11 PL= 0.503D-05 DiagD=F ESCF= 1.722347 Diff= 0.206D-04 RMSDP= 0.360D-05. 3-point extrapolation. It= 12 PL= 0.258D-05 DiagD=F ESCF= 1.722347 Diff=-0.281D-07 RMSDP= 0.337D-05. It= 13 PL= 0.364D-04 DiagD=F ESCF= 1.722345 Diff=-0.217D-05 RMSDP= 0.255D-04. It= 14 PL= 0.183D-04 DiagD=F ESCF= 1.722347 Diff= 0.260D-05 RMSDP= 0.125D-04. It= 15 PL= 0.892D-05 DiagD=F ESCF= 1.722347 Diff=-0.336D-06 RMSDP= 0.119D-04. It= 16 PL= 0.742D-06 DiagD=F ESCF= 1.722347 Diff=-0.205D-06 RMSDP= 0.182D-06. It= 17 PL= 0.297D-06 DiagD=F ESCF= 1.722347 Diff= 0.978D-07 RMSDP= 0.787D-07. Energy= 0.063296317630 NIter= 18. Dipole moment= -0.001675 0.000477 0.000000 ********************************************************************** 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 -- -1.31356 -1.12253 -0.87865 -0.71359 -0.62562 Alpha occ. eigenvalues -- -0.54542 -0.51580 -0.45731 -0.44312 -0.42842 Alpha occ. eigenvalues -- -0.34550 Alpha virt. eigenvalues -- 0.01875 0.07540 0.13926 0.15428 0.16391 Alpha virt. eigenvalues -- 0.17277 0.18751 0.19450 0.20388 0.20887 Alpha virt. eigenvalues -- 0.21772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217739 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.884659 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.885981 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138652 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872213 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139108 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.872968 0.000000 0.000000 0.000000 8 C 0.000000 4.217968 0.000000 0.000000 9 H 0.000000 0.000000 0.884910 0.000000 10 H 0.000000 0.000000 0.000000 0.885802 Mulliken atomic charges: 1 1 C -0.217739 2 H 0.115341 3 H 0.114019 4 C -0.138652 5 H 0.127787 6 C -0.139108 7 H 0.127032 8 C -0.217968 9 H 0.115090 10 H 0.114198 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011621 2 H 0.000000 3 H 0.000000 4 C -0.010865 5 H 0.000000 6 C -0.012075 7 H 0.000000 8 C 0.011320 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023091024 0.000000000 0.045571521 2 1 0.000476784 0.000000000 -0.020535080 3 1 -0.019241358 0.000000000 -0.004729760 4 6 0.057758658 0.000000000 -0.040275055 5 1 -0.001737755 0.000000000 0.019548526 6 6 -0.056779544 0.000000000 -0.039472876 7 1 0.001581156 0.000000000 0.019914799 8 6 -0.024032889 0.000000000 0.045135438 9 1 -0.000360630 0.000000000 -0.020569809 10 1 0.019244555 0.000000000 -0.004587704 ------------------------------------------------------------------- Cartesian Forces: Max 0.057758658 RMS 0.024068196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060347352 RMS 0.017029553 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 -- first step. RFO step: Lambda= 5.19251865D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10643687 RMS(Int)= 0.00546851 Iteration 2 RMS(Cart)= 0.00774063 RMS(Int)= 0.00001530 Iteration 3 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01804 0.00000 0.04844 0.04844 2.07045 R2 2.02201 0.01924 0.00000 0.05045 0.05045 2.07246 R3 2.56096 -0.01976 0.00000 -0.03785 -0.03785 2.52311 R4 2.02201 0.01781 0.00000 0.04907 0.04907 2.07108 R5 2.91018 -0.06035 0.00000 -0.21195 -0.21195 2.69823 R6 2.02201 0.01805 0.00000 0.04964 0.04964 2.07164 R7 2.56096 -0.01985 0.00000 -0.03797 -0.03797 2.52298 R8 2.02201 0.01807 0.00000 0.04853 0.04853 2.07054 R9 2.02201 0.01922 0.00000 0.05040 0.05040 2.07240 A1 2.09241 -0.00981 0.00000 -0.05901 -0.05901 2.03340 A2 2.09836 0.01005 0.00000 0.04777 0.04777 2.14613 A3 2.09241 -0.00024 0.00000 0.01124 0.01124 2.10366 A4 2.09836 -0.00332 0.00000 0.00738 0.00738 2.10573 A5 2.09241 0.02328 0.00000 0.07543 0.07543 2.16784 A6 2.09241 -0.01997 0.00000 -0.08280 -0.08280 2.00961 A7 2.09241 -0.01977 0.00000 -0.08258 -0.08258 2.00983 A8 2.09836 0.02225 0.00000 0.07108 0.07108 2.16944 A9 2.09241 -0.00248 0.00000 0.01150 0.01150 2.10392 A10 2.09836 0.01008 0.00000 0.04823 0.04823 2.14659 A11 2.09241 -0.00029 0.00000 0.01077 0.01077 2.10319 A12 2.09241 -0.00979 0.00000 -0.05900 -0.05900 2.03341 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.060347 0.000450 NO RMS Force 0.017030 0.000300 NO Maximum Displacement 0.233896 0.001800 NO RMS Displacement 0.109137 0.001200 NO Predicted change in Energy=-1.513436D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.180785 2.666781 -1.157898 2 1 0 -1.754543 2.666781 -2.167219 3 1 0 -3.275305 2.666781 -1.088833 4 6 0 -1.431438 2.666781 -0.052835 5 1 0 -1.898235 2.666781 0.938752 6 6 0 -0.003597 2.666781 -0.051170 7 1 0 0.461232 2.666781 0.941671 8 6 0 0.750045 2.666781 -1.153227 9 1 0 0.328214 2.666781 -2.164451 10 1 0 1.844222 2.666781 -1.079350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095632 0.000000 3 H 1.096697 1.864305 0.000000 4 C 1.335172 2.138928 2.114979 0.000000 5 H 2.115603 3.109293 2.451004 1.095967 0.000000 6 C 2.442333 2.746538 3.432319 1.427842 2.137662 7 H 3.374677 3.817703 4.252605 2.138046 2.359469 8 C 2.930834 2.702062 4.025865 2.443303 3.374872 9 H 2.703372 2.082758 3.760625 2.748690 3.819286 10 H 4.025774 3.759597 5.119536 3.432737 4.251909 6 7 8 9 10 6 C 0.000000 7 H 1.096266 0.000000 8 C 1.335105 2.114713 0.000000 9 H 2.139171 3.108969 1.095681 0.000000 10 H 2.114614 2.448916 1.096669 1.864330 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527549 -1.462097 0.000000 2 1 0 0.522827 -1.773737 0.000000 3 1 0 -1.275922 -2.263772 0.000000 4 6 0 -0.905391 -0.181504 0.000000 5 1 0 -1.967821 0.087546 0.000000 6 6 0 0.000000 0.922580 0.000000 7 1 0 -0.471817 1.912119 0.000000 8 6 0 1.329915 0.804974 0.000000 9 1 0 1.843237 -0.163023 0.000000 10 1 0 1.967646 1.697152 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3914310 6.1654352 4.7340693 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 57.3583836848 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= 5.068437 Diff= 0.732D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.615684 Diff=-0.345D+01 RMSDP= 0.727D-02. It= 3 PL= 0.133D-01 DiagD=F ESCF= 1.380334 Diff=-0.235D+00 RMSDP= 0.302D-02. It= 4 PL= 0.144D-02 DiagD=F ESCF= 1.350646 Diff=-0.297D-01 RMSDP= 0.241D-03. It= 5 PL= 0.627D-03 DiagD=F ESCF= 1.358506 Diff= 0.786D-02 RMSDP= 0.994D-04. It= 6 PL= 0.274D-03 DiagD=F ESCF= 1.358474 Diff=-0.323D-04 RMSDP= 0.753D-04. It= 7 PL= 0.220D-04 DiagD=F ESCF= 1.358461 Diff=-0.128D-04 RMSDP= 0.333D-05. It= 8 PL= 0.956D-05 DiagD=F ESCF= 1.358467 Diff= 0.547D-05 RMSDP= 0.148D-05. It= 9 PL= 0.416D-05 DiagD=F ESCF= 1.358467 Diff=-0.675D-08 RMSDP= 0.129D-05. It= 10 PL= 0.336D-06 DiagD=F ESCF= 1.358467 Diff=-0.344D-08 RMSDP= 0.587D-07. Energy= 0.049923714777 NIter= 11. Dipole moment= 0.016752 -0.013819 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005835575 0.000000000 0.002215274 2 1 -0.001720032 0.000000000 -0.001365307 3 1 -0.001187126 0.000000000 -0.002712987 4 6 -0.015405016 0.000000000 -0.003514662 5 1 -0.003896936 0.000000000 0.005249847 6 6 0.015668133 0.000000000 -0.003089322 7 1 0.003724408 0.000000000 0.005179445 8 6 0.005692882 0.000000000 0.002083667 9 1 0.001725752 0.000000000 -0.001312242 10 1 0.001233512 0.000000000 -0.002733713 ------------------------------------------------------------------- Cartesian Forces: Max 0.015668133 RMS 0.004799811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028044817 RMS 0.006356149 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 0.5304312E-02 0.1026635E-01 0.5166699 Update second derivatives using D2CorL and points 1 2 Trust test= 8.84D-01 RLast= 3.14D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 5.17621914D-04. Quartic linear search produced a step of -0.09429. Iteration 1 RMS(Cart)= 0.07020236 RMS(Int)= 0.00079024 Iteration 2 RMS(Cart)= 0.00097062 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07045 0.00059 -0.00457 0.00801 0.00344 2.07389 R2 2.07246 0.00101 -0.00476 0.00921 0.00446 2.07691 R3 2.52311 0.00645 0.00357 0.00363 0.00720 2.53031 R4 2.07108 0.00641 -0.00463 0.01904 0.01441 2.08549 R5 2.69823 0.02804 0.01999 0.03997 0.05995 2.75818 R6 2.07164 0.00627 -0.00468 0.01887 0.01419 2.08583 R7 2.52298 0.00650 0.00358 0.00368 0.00726 2.53024 R8 2.07054 0.00055 -0.00458 0.00794 0.00336 2.07390 R9 2.07240 0.00105 -0.00475 0.00927 0.00451 2.07692 A1 2.03340 -0.00338 0.00556 -0.02488 -0.01931 2.01409 A2 2.14613 0.00100 -0.00450 0.01498 0.01048 2.15661 A3 2.10366 0.00238 -0.00106 0.00989 0.00883 2.11249 A4 2.10573 -0.00563 -0.00070 -0.01975 -0.02045 2.08529 A5 2.16784 0.00860 -0.00711 0.04529 0.03818 2.20602 A6 2.00961 -0.00296 0.00781 -0.02554 -0.01774 1.99187 A7 2.00983 -0.00296 0.00779 -0.02562 -0.01783 1.99200 A8 2.16944 0.00835 -0.00670 0.04375 0.03704 2.20648 A9 2.10392 -0.00539 -0.00108 -0.01813 -0.01922 2.08470 A10 2.14659 0.00095 -0.00455 0.01480 0.01025 2.15684 A11 2.10319 0.00244 -0.00102 0.01009 0.00908 2.11227 A12 2.03341 -0.00339 0.00556 -0.02489 -0.01933 2.01408 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.028045 0.000450 NO RMS Force 0.006356 0.000300 NO Maximum Displacement 0.203468 0.001800 NO RMS Displacement 0.070456 0.001200 NO Predicted change in Energy=-1.603943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.239846 2.666781 -1.152835 2 1 0 -1.862214 2.666781 -2.183272 3 1 0 -3.334252 2.666781 -1.051853 4 6 0 -1.446987 2.666781 -0.073832 5 1 0 -1.899606 2.666781 0.932675 6 6 0 0.012580 2.666781 -0.071612 7 1 0 0.462338 2.666781 0.936373 8 6 0 0.809187 2.666781 -1.147806 9 1 0 0.435396 2.666781 -2.179649 10 1 0 1.903211 2.666781 -1.042748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097454 0.000000 3 H 1.099055 1.856611 0.000000 4 C 1.338983 2.149919 2.125628 0.000000 5 H 2.113082 3.116171 2.448787 1.103594 0.000000 6 C 2.498493 2.823819 3.487428 1.459569 2.159873 7 H 3.415639 3.890465 4.285690 2.160101 2.361947 8 C 3.049037 2.865060 4.144549 2.498748 3.415547 9 H 2.865530 2.297612 3.934738 2.824506 3.890861 10 H 4.144519 3.934363 5.237471 3.487495 4.285291 6 7 8 9 10 6 C 0.000000 7 H 1.103773 0.000000 8 C 1.338946 2.112843 0.000000 9 H 2.150021 3.116138 1.097461 0.000000 10 H 2.125462 2.448067 1.099057 1.856617 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537170 -1.514522 0.000000 2 1 0 0.506979 -1.852394 0.000000 3 1 0 -1.291333 -2.313997 0.000000 4 6 0 -0.898008 -0.225076 0.000000 5 1 0 -1.969541 0.039000 0.000000 6 6 0 0.000000 0.925543 0.000000 7 1 0 -0.516423 1.901054 0.000000 8 6 0 1.338457 0.889360 0.000000 9 1 0 1.920496 -0.041043 0.000000 10 1 0 1.930150 1.815549 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9809622 5.7523518 4.5145872 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 56.6077096661 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= 5.091075 Diff= 0.755D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.600735 Diff=-0.349D+01 RMSDP= 0.740D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 1.358575 Diff=-0.242D+00 RMSDP= 0.310D-02. It= 4 PL= 0.131D-02 DiagD=F ESCF= 1.327711 Diff=-0.309D-01 RMSDP= 0.240D-03. It= 5 PL= 0.554D-03 DiagD=F ESCF= 1.336017 Diff= 0.831D-02 RMSDP= 0.992D-04. It= 6 PL= 0.237D-03 DiagD=F ESCF= 1.335987 Diff=-0.294D-04 RMSDP= 0.745D-04. It= 7 PL= 0.191D-04 DiagD=F ESCF= 1.335976 Diff=-0.114D-04 RMSDP= 0.430D-05. It= 8 PL= 0.835D-05 DiagD=F ESCF= 1.335981 Diff= 0.463D-05 RMSDP= 0.201D-05. 3-point extrapolation. It= 9 PL= 0.371D-05 DiagD=F ESCF= 1.335981 Diff=-0.103D-07 RMSDP= 0.185D-05. It= 10 PL= 0.414D-04 DiagD=F ESCF= 1.335980 Diff=-0.573D-06 RMSDP= 0.123D-04. It= 11 PL= 0.222D-04 DiagD=F ESCF= 1.335981 Diff= 0.683D-06 RMSDP= 0.588D-05. It= 12 PL= 0.102D-04 DiagD=F ESCF= 1.335981 Diff=-0.865D-07 RMSDP= 0.556D-05. It= 13 PL= 0.517D-06 DiagD=F ESCF= 1.335981 Diff=-0.519D-07 RMSDP= 0.113D-06. It= 14 PL= 0.223D-06 DiagD=F ESCF= 1.335981 Diff= 0.252D-07 RMSDP= 0.421D-07. Energy= 0.049097344507 NIter= 15. Dipole moment= 0.010643 -0.008325 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004440781 0.000000000 0.005536666 2 1 0.000252115 0.000000000 0.000697108 3 1 0.000697143 0.000000000 -0.001044864 4 6 0.006825361 0.000000000 -0.006131784 5 1 -0.000132280 0.000000000 0.000946572 6 6 -0.006729312 0.000000000 -0.005990852 7 1 0.000051826 0.000000000 0.000872355 8 6 -0.004461372 0.000000000 0.005467297 9 1 -0.000259488 0.000000000 0.000708304 10 1 -0.000684774 0.000000000 -0.001060803 ------------------------------------------------------------------- Cartesian Forces: Max 0.006825361 RMS 0.003008302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012083112 RMS 0.003242110 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 0.1335439E-02 0.1904324E-02 0.7012669 Update second derivatives using D2CorL and points 2 3 Trust test= 5.15D-01 RLast= 9.77D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 2.14216091D-05. Quartic linear search produced a step of -0.31856. Iteration 1 RMS(Cart)= 0.02712216 RMS(Int)= 0.00015833 Iteration 2 RMS(Cart)= 0.00017779 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07389 -0.00057 -0.00110 -0.00041 -0.00150 2.07239 R2 2.07691 -0.00079 -0.00142 -0.00041 -0.00183 2.07508 R3 2.53031 -0.00737 -0.00229 -0.00491 -0.00720 2.52311 R4 2.08549 0.00092 -0.00459 0.00649 0.00189 2.08738 R5 2.75818 -0.01208 -0.01910 0.00121 -0.01789 2.74030 R6 2.08583 0.00082 -0.00452 0.00622 0.00170 2.08753 R7 2.53024 -0.00733 -0.00231 -0.00483 -0.00714 2.52310 R8 2.07390 -0.00058 -0.00107 -0.00045 -0.00152 2.07238 R9 2.07692 -0.00078 -0.00144 -0.00037 -0.00181 2.07511 A1 2.01409 -0.00035 0.00615 -0.00638 -0.00022 2.01386 A2 2.15661 -0.00133 -0.00334 -0.00365 -0.00699 2.14962 A3 2.11249 0.00168 -0.00281 0.01003 0.00721 2.11970 A4 2.08529 0.00226 0.00651 -0.00098 0.00553 2.09082 A5 2.20602 -0.00397 -0.01216 -0.00040 -0.01257 2.19346 A6 1.99187 0.00171 0.00565 0.00139 0.00704 1.99891 A7 1.99200 0.00169 0.00568 0.00128 0.00696 1.99896 A8 2.20648 -0.00402 -0.01180 -0.00086 -0.01266 2.19382 A9 2.08470 0.00233 0.00612 -0.00042 0.00570 2.09040 A10 2.15684 -0.00136 -0.00327 -0.00380 -0.00707 2.14977 A11 2.11227 0.00171 -0.00289 0.01020 0.00731 2.11958 A12 2.01408 -0.00035 0.00616 -0.00640 -0.00024 2.01384 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012083 0.000450 NO RMS Force 0.003242 0.000300 NO Maximum Displacement 0.076583 0.001800 NO RMS Displacement 0.027146 0.001200 NO Predicted change in Energy=-2.425455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219221 2.666781 -1.152381 2 1 0 -1.821763 2.666781 -2.174481 3 1 0 -3.314448 2.666781 -1.073173 4 6 0 -1.442240 2.666781 -0.066570 5 1 0 -1.902386 2.666781 0.937621 6 6 0 0.007862 2.666781 -0.064315 7 1 0 0.464961 2.666781 0.941349 8 6 0 0.788614 2.666781 -1.147413 9 1 0 0.394870 2.666781 -2.170943 10 1 0 1.883559 2.666781 -1.064255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096659 0.000000 3 H 1.098087 1.854990 0.000000 4 C 1.335172 2.141804 2.125655 0.000000 5 H 2.113881 3.113146 2.457074 1.104597 0.000000 6 C 2.478667 2.792907 3.472108 1.450104 2.157063 7 H 3.404194 3.864906 4.282783 2.157155 2.367349 8 C 3.007839 2.805162 4.103733 2.478897 3.404239 9 H 2.805520 2.216636 3.868351 2.793450 3.865302 10 H 4.103727 3.868076 5.198015 3.472221 4.282626 6 7 8 9 10 6 C 0.000000 7 H 1.104671 0.000000 8 C 1.335169 2.113688 0.000000 9 H 2.141882 3.113082 1.096654 0.000000 10 H 2.125587 2.456597 1.098099 1.854981 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533556 -1.495802 0.000000 2 1 0 0.513947 -1.820455 0.000000 3 1 0 -1.276903 -2.304029 0.000000 4 6 0 -0.900331 -0.211996 0.000000 5 1 0 -1.972810 0.052435 0.000000 6 6 0 0.000000 0.924757 0.000000 7 1 0 -0.503021 1.908255 0.000000 8 6 0 1.333705 0.862255 0.000000 9 1 0 1.890127 -0.082755 0.000000 10 1 0 1.949754 1.771268 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8097693 5.8891791 4.5901605 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 56.8683571590 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= 5.004407 Diff= 0.668D+00 RMSDP= 0.302D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 1.583771 Diff=-0.342D+01 RMSDP= 0.724D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 1.349430 Diff=-0.234D+00 RMSDP= 0.297D-02. It= 4 PL= 0.134D-02 DiagD=F ESCF= 1.320543 Diff=-0.289D-01 RMSDP= 0.199D-03. It= 5 PL= 0.574D-03 DiagD=F ESCF= 1.328354 Diff= 0.781D-02 RMSDP= 0.785D-04. It= 6 PL= 0.248D-03 DiagD=F ESCF= 1.328334 Diff=-0.196D-04 RMSDP= 0.577D-04. It= 7 PL= 0.183D-04 DiagD=F ESCF= 1.328327 Diff=-0.729D-05 RMSDP= 0.340D-05. It= 8 PL= 0.761D-05 DiagD=F ESCF= 1.328330 Diff= 0.303D-05 RMSDP= 0.150D-05. It= 9 PL= 0.326D-05 DiagD=F ESCF= 1.328330 Diff=-0.634D-08 RMSDP= 0.132D-05. It= 10 PL= 0.332D-06 DiagD=F ESCF= 1.328330 Diff=-0.324D-08 RMSDP= 0.594D-07. Energy= 0.048816172373 NIter= 11. Dipole moment= 0.011925 -0.009461 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281770 0.000000000 0.001275929 2 1 -0.000141193 0.000000000 -0.000501365 3 1 0.000091057 0.000000000 -0.000790447 4 6 0.001098625 0.000000000 -0.000412111 5 1 -0.000105041 0.000000000 0.000409437 6 6 -0.001032005 0.000000000 -0.000340173 7 1 0.000066750 0.000000000 0.000388187 8 6 0.000258657 0.000000000 0.001264697 9 1 0.000136385 0.000000000 -0.000497994 10 1 -0.000091464 0.000000000 -0.000796160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275929 RMS 0.000518921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000877221 RMS 0.000367744 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 -0.6919645E-04 0.8410834E-04 0.8227063 Update second derivatives using D2CorL and points 3 4 Trust test= 1.16D+00 RLast= 3.35D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 4.15072495D-06. Quartic linear search produced a step of 0.05981. Iteration 1 RMS(Cart)= 0.00420198 RMS(Int)= 0.00001394 Iteration 2 RMS(Cart)= 0.00001431 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07239 0.00042 -0.00009 0.00159 0.00150 2.07389 R2 2.07508 -0.00015 -0.00011 -0.00030 -0.00041 2.07467 R3 2.52311 0.00021 -0.00043 0.00131 0.00088 2.52399 R4 2.08738 0.00042 0.00011 0.00119 0.00131 2.08869 R5 2.74030 -0.00066 -0.00107 -0.00120 -0.00227 2.73803 R6 2.08753 0.00038 0.00010 0.00109 0.00120 2.08872 R7 2.52310 0.00020 -0.00043 0.00129 0.00086 2.52397 R8 2.07238 0.00042 -0.00009 0.00160 0.00150 2.07388 R9 2.07511 -0.00015 -0.00011 -0.00032 -0.00043 2.07468 A1 2.01386 -0.00076 -0.00001 -0.00560 -0.00561 2.00825 A2 2.14962 -0.00011 -0.00042 -0.00030 -0.00072 2.14890 A3 2.11970 0.00087 0.00043 0.00590 0.00633 2.12603 A4 2.09082 0.00016 0.00033 0.00063 0.00096 2.09178 A5 2.19346 -0.00016 -0.00075 0.00006 -0.00069 2.19277 A6 1.99891 0.00000 0.00042 -0.00069 -0.00027 1.99864 A7 1.99896 0.00000 0.00042 -0.00073 -0.00031 1.99865 A8 2.19382 -0.00021 -0.00076 -0.00022 -0.00098 2.19285 A9 2.09040 0.00021 0.00034 0.00095 0.00129 2.09169 A10 2.14977 -0.00012 -0.00042 -0.00039 -0.00082 2.14895 A11 2.11958 0.00088 0.00044 0.00598 0.00641 2.12599 A12 2.01384 -0.00076 -0.00001 -0.00558 -0.00560 2.00824 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.013104 0.001800 NO RMS Displacement 0.004204 0.001200 NO Predicted change in Energy=-1.247542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.217966 2.666781 -1.151362 2 1 0 -1.818688 2.666781 -2.173607 3 1 0 -3.313511 2.666781 -1.079953 4 6 0 -1.441562 2.666781 -0.064567 5 1 0 -1.901812 2.666781 0.940336 6 6 0 0.007337 2.666781 -0.062181 7 1 0 0.464288 2.666781 0.944245 8 6 0 0.787398 2.666781 -1.146340 9 1 0 0.391627 2.666781 -2.169942 10 1 0 1.882697 2.666781 -1.071189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097455 0.000000 3 H 1.097869 1.852181 0.000000 4 C 1.335637 2.142492 2.129601 0.000000 5 H 2.115456 3.115052 2.464642 1.105287 0.000000 6 C 2.477557 2.791502 3.473311 1.448901 2.156360 7 H 3.403830 3.864321 4.285924 2.156379 2.366104 8 C 3.005369 2.801243 4.101447 2.477599 3.403832 9 H 2.801336 2.210318 3.862140 2.791628 3.864414 10 H 4.101447 3.862068 5.196215 3.473325 4.285877 6 7 8 9 10 6 C 0.000000 7 H 1.105304 0.000000 8 C 1.335626 2.115407 0.000000 9 H 2.142507 3.115035 1.097450 0.000000 10 H 2.129571 2.464520 1.097874 1.852174 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534726 -1.494162 0.000000 2 1 0 0.513600 -1.818845 0.000000 3 1 0 -1.273223 -2.306528 0.000000 4 6 0 -0.900959 -0.209716 0.000000 5 1 0 -1.973714 0.056473 0.000000 6 6 0 0.000000 0.925003 0.000000 7 1 0 -0.502428 1.909515 0.000000 8 6 0 1.334022 0.859563 0.000000 9 1 0 1.888006 -0.087801 0.000000 10 1 0 1.957737 1.763060 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7639906 5.8985643 4.5936233 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 56.8687437838 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= 5.019741 Diff= 0.683D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.584758 Diff=-0.343D+01 RMSDP= 0.726D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.349249 Diff=-0.236D+00 RMSDP= 0.298D-02. It= 4 PL= 0.135D-02 DiagD=F ESCF= 1.320124 Diff=-0.291D-01 RMSDP= 0.203D-03. It= 5 PL= 0.576D-03 DiagD=F ESCF= 1.328002 Diff= 0.788D-02 RMSDP= 0.808D-04. It= 6 PL= 0.248D-03 DiagD=F ESCF= 1.327981 Diff=-0.205D-04 RMSDP= 0.595D-04. It= 7 PL= 0.188D-04 DiagD=F ESCF= 1.327973 Diff=-0.767D-05 RMSDP= 0.354D-05. It= 8 PL= 0.790D-05 DiagD=F ESCF= 1.327977 Diff= 0.317D-05 RMSDP= 0.158D-05. It= 9 PL= 0.341D-05 DiagD=F ESCF= 1.327977 Diff=-0.690D-08 RMSDP= 0.141D-05. It= 10 PL= 0.319D-06 DiagD=F ESCF= 1.327977 Diff=-0.363D-08 RMSDP= 0.603D-07. Energy= 0.048803198557 NIter= 11. Dipole moment= 0.012667 -0.010061 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240317 0.000000000 0.000873599 2 1 -0.000074018 0.000000000 -0.000064414 3 1 0.000112476 0.000000000 -0.000168187 4 6 -0.000746584 0.000000000 -0.000570611 5 1 -0.000058182 0.000000000 -0.000075153 6 6 0.000752572 0.000000000 -0.000541253 7 1 0.000050311 0.000000000 -0.000079625 8 6 -0.000235351 0.000000000 0.000861932 9 1 0.000071071 0.000000000 -0.000065667 10 1 -0.000112612 0.000000000 -0.000170620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873599 RMS 0.000340645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000683624 RMS 0.000215603 Search for a local minimum. Step number 5 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1006696E-05 0.1514071E-04 0.6648934E-01 Update second derivatives using D2CorL and points 4 5 Trust test= 1.04D+00 RLast= 1.28D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 9.33613908D-07. Quartic linear search produced a step of 0.05267. Iteration 1 RMS(Cart)= 0.00100471 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07389 0.00003 0.00008 0.00035 0.00043 2.07432 R2 2.07467 -0.00012 -0.00002 -0.00047 -0.00049 2.07418 R3 2.52399 -0.00068 0.00005 -0.00177 -0.00172 2.52226 R4 2.08869 -0.00004 0.00007 -0.00003 0.00004 2.08873 R5 2.73803 0.00053 -0.00012 0.00158 0.00146 2.73948 R6 2.08872 -0.00005 0.00006 -0.00007 -0.00001 2.08872 R7 2.52397 -0.00067 0.00005 -0.00174 -0.00169 2.52228 R8 2.07388 0.00004 0.00008 0.00036 0.00044 2.07432 R9 2.07468 -0.00012 -0.00002 -0.00048 -0.00050 2.07418 A1 2.00825 -0.00017 -0.00030 -0.00223 -0.00252 2.00573 A2 2.14890 0.00002 -0.00004 0.00018 0.00014 2.14904 A3 2.12603 0.00016 0.00033 0.00205 0.00238 2.12842 A4 2.09178 -0.00013 0.00005 -0.00085 -0.00080 2.09098 A5 2.19277 0.00009 -0.00004 0.00059 0.00055 2.19332 A6 1.99864 0.00004 -0.00001 0.00026 0.00024 1.99888 A7 1.99865 0.00004 -0.00002 0.00024 0.00022 1.99887 A8 2.19285 0.00008 -0.00005 0.00048 0.00043 2.19328 A9 2.09169 -0.00012 0.00007 -0.00072 -0.00065 2.09104 A10 2.14895 0.00001 -0.00004 0.00013 0.00008 2.14903 A11 2.12599 0.00016 0.00034 0.00210 0.00244 2.12843 A12 2.00824 -0.00017 -0.00029 -0.00222 -0.00252 2.00572 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.002230 0.001800 NO RMS Displacement 0.001004 0.001200 YES Predicted change in Energy=-2.588878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.218343 2.666781 -1.150391 2 1 0 -1.819648 2.666781 -2.173105 3 1 0 -3.313759 2.666781 -1.081053 4 6 0 -1.441916 2.666781 -0.064734 5 1 0 -1.902464 2.666781 0.940056 6 6 0 0.007753 2.666781 -0.062285 7 1 0 0.464884 2.666781 0.944056 8 6 0 0.787803 2.666781 -1.145349 9 1 0 0.392516 2.666781 -2.169386 10 1 0 1.882983 2.666781 -1.072369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097681 0.000000 3 H 1.097608 1.850662 0.000000 4 C 1.334725 2.141941 2.129953 0.000000 5 H 2.114178 3.114263 2.465084 1.105309 0.000000 6 C 2.477797 2.791945 3.474238 1.449671 2.157224 7 H 3.403883 3.864684 4.287099 2.157208 2.367351 8 C 3.006150 2.802691 4.102066 2.477777 3.403888 9 H 2.802666 2.212166 3.862763 2.791899 3.864655 10 H 4.102069 3.862783 5.196750 3.474232 4.287128 6 7 8 9 10 6 C 0.000000 7 H 1.105302 0.000000 8 C 1.334731 2.114212 0.000000 9 H 2.141943 3.114284 1.097681 0.000000 10 H 2.129967 2.465152 1.097609 1.850659 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333192 0.861116 0.000000 2 1 0 1.888411 -0.085792 0.000000 3 1 0 1.957959 1.763563 0.000000 4 6 0 0.000000 0.925056 0.000000 5 1 0 -0.502808 1.909379 0.000000 6 6 0 -0.900732 -0.210826 0.000000 7 1 0 -1.973727 0.054453 0.000000 8 6 0 -0.534606 -1.494360 0.000000 9 1 0 0.513929 -1.819134 0.000000 10 1 0 -1.270889 -2.308383 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7904929 5.8950234 4.5927701 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 56.8721214642 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= 0.876D+00 DiagD=T ESCF= 61.668182 Diff= 0.573D+02 RMSDP= 0.302D+00. It= 2 PL= 0.208D+00 DiagD=T ESCF= 7.163705 Diff=-0.545D+02 RMSDP= 0.401D-01. It= 3 PL= 0.108D+00 DiagD=T ESCF= 2.180726 Diff=-0.498D+01 RMSDP= 0.291D-01. It= 4 PL= 0.110D-01 DiagD=T ESCF= 0.387389 Diff=-0.179D+01 RMSDP= 0.414D-02. It= 5 PL= 0.380D-02 DiagD=F ESCF= 1.331826 Diff= 0.944D+00 RMSDP= 0.104D-02. It= 6 PL= 0.144D-02 DiagD=F ESCF= 1.328412 Diff=-0.341D-02 RMSDP= 0.575D-03. It= 7 PL= 0.639D-04 DiagD=F ESCF= 1.327644 Diff=-0.768D-03 RMSDP= 0.345D-04. It= 8 PL= 0.364D-04 DiagD=F ESCF= 1.327941 Diff= 0.297D-03 RMSDP= 0.939D-05. It= 9 PL= 0.169D-04 DiagD=F ESCF= 1.327940 Diff=-0.295D-06 RMSDP= 0.584D-05. It= 10 PL= 0.144D-05 DiagD=F ESCF= 1.327940 Diff=-0.767D-07 RMSDP= 0.557D-06. It= 11 PL= 0.469D-06 DiagD=F ESCF= 1.327940 Diff= 0.336D-07 RMSDP= 0.151D-06. 4-point extrapolation. It= 12 PL= 0.206D-06 DiagD=F ESCF= 1.327940 Diff=-0.809D-10 RMSDP= 0.807D-07. Energy= 0.048801865074 NIter= 13. Dipole moment= 0.012776 -0.010134 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128456 0.000000000 -0.000475177 2 1 -0.000001042 0.000000000 -0.000000928 3 1 -0.000069189 0.000000000 0.000052181 4 6 0.000303048 0.000000000 0.000424915 5 1 0.000060656 0.000000000 0.000000764 6 6 -0.000307227 0.000000000 0.000409551 7 1 -0.000055695 0.000000000 0.000001251 8 6 0.000129569 0.000000000 -0.000465435 9 1 0.000000752 0.000000000 -0.000000609 10 1 0.000067584 0.000000000 0.000053487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475177 RMS 0.000185468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000460396 RMS 0.000126886 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 0.2506857E-05 0.4119102E-05 0.6085931 Update second derivatives using D2CorL and points 5 6 Trust test= 5.15D-01 RLast= 5.90D-03 DXMaxT set to 4.24D-01 RFO step: Lambda= 1.05173621D-08. Quartic linear search produced a step of -0.32658. Iteration 1 RMS(Cart)= 0.00028502 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07432 0.00000 -0.00014 0.00004 -0.00010 2.07421 R2 2.07418 0.00007 0.00016 0.00001 0.00017 2.07435 R3 2.52226 0.00046 0.00056 0.00008 0.00065 2.52291 R4 2.08873 -0.00002 -0.00001 -0.00008 -0.00010 2.08863 R5 2.73948 -0.00017 -0.00048 0.00010 -0.00037 2.73911 R6 2.08872 -0.00002 0.00000 -0.00009 -0.00008 2.08863 R7 2.52228 0.00045 0.00055 0.00008 0.00063 2.52291 R8 2.07432 0.00000 -0.00014 0.00004 -0.00011 2.07421 R9 2.07418 0.00007 0.00016 0.00001 0.00017 2.07435 A1 2.00573 0.00003 0.00082 -0.00026 0.00056 2.00629 A2 2.14904 0.00003 -0.00005 0.00017 0.00012 2.14916 A3 2.12842 -0.00007 -0.00078 0.00009 -0.00069 2.12773 A4 2.09098 0.00008 0.00026 0.00007 0.00033 2.09131 A5 2.19332 -0.00004 -0.00018 0.00000 -0.00018 2.19314 A6 1.99888 -0.00004 -0.00008 -0.00006 -0.00014 1.99874 A7 1.99887 -0.00004 -0.00007 -0.00006 -0.00013 1.99874 A8 2.19328 -0.00003 -0.00014 -0.00001 -0.00015 2.19313 A9 2.09104 0.00007 0.00021 0.00006 0.00027 2.09131 A10 2.14903 0.00004 -0.00003 0.00016 0.00013 2.14917 A11 2.12843 -0.00007 -0.00080 0.00010 -0.00070 2.12773 A12 2.00572 0.00003 0.00082 -0.00026 0.00057 2.00629 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-4.379192D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.218267 2.666781 -1.150685 2 1 0 -1.819542 2.666781 -2.173328 3 1 0 -3.313738 2.666781 -1.080778 4 6 0 -1.441828 2.666781 -0.064616 5 1 0 -1.902199 2.666781 0.940198 6 6 0 0.007645 2.666781 -0.062185 7 1 0 0.464642 2.666781 0.944168 8 6 0 0.787720 2.666781 -1.145645 9 1 0 0.392427 2.666781 -2.169620 10 1 0 1.882950 2.666781 -1.072067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097626 0.000000 3 H 1.097698 1.851023 0.000000 4 C 1.335067 2.142273 2.129937 0.000000 5 H 2.114637 3.114624 2.465114 1.105258 0.000000 6 C 2.477805 2.792049 3.474063 1.449475 2.156914 7 H 3.403881 3.864748 4.286788 2.156912 2.366844 8 C 3.005991 2.802489 4.101970 2.477802 3.403881 9 H 2.802490 2.211972 3.862801 2.792048 3.864748 10 H 4.101971 3.862800 5.196695 3.474062 4.286790 6 7 8 9 10 6 C 0.000000 7 H 1.105257 0.000000 8 C 1.335066 2.114639 0.000000 9 H 2.142274 3.114625 1.097625 0.000000 10 H 2.129936 2.465117 1.097699 1.851022 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333509 0.860623 0.000000 2 1 0 1.888451 -0.086383 0.000000 3 1 0 1.958058 1.763331 0.000000 4 6 0 0.000000 0.925094 0.000000 5 1 0 -0.502724 1.909402 0.000000 6 6 0 -0.900840 -0.210452 0.000000 7 1 0 -1.973704 0.055172 0.000000 8 6 0 -0.534695 -1.494328 0.000000 9 1 0 0.513725 -1.819285 0.000000 10 1 0 -1.271653 -2.307862 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7802131 5.8957853 4.5927306 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 56.8694683703 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= 5.019738 Diff= 0.683D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.584920 Diff=-0.343D+01 RMSDP= 0.726D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.349238 Diff=-0.236D+00 RMSDP= 0.299D-02. It= 4 PL= 0.135D-02 DiagD=F ESCF= 1.320063 Diff=-0.292D-01 RMSDP= 0.204D-03. It= 5 PL= 0.577D-03 DiagD=F ESCF= 1.327954 Diff= 0.789D-02 RMSDP= 0.811D-04. It= 6 PL= 0.248D-03 DiagD=F ESCF= 1.327933 Diff=-0.206D-04 RMSDP= 0.599D-04. It= 7 PL= 0.190D-04 DiagD=F ESCF= 1.327925 Diff=-0.774D-05 RMSDP= 0.356D-05. It= 8 PL= 0.801D-05 DiagD=F ESCF= 1.327928 Diff= 0.320D-05 RMSDP= 0.160D-05. It= 9 PL= 0.346D-05 DiagD=F ESCF= 1.327928 Diff=-0.703D-08 RMSDP= 0.143D-05. It= 10 PL= 0.322D-06 DiagD=F ESCF= 1.327928 Diff=-0.371D-08 RMSDP= 0.600D-07. Energy= 0.048801423151 NIter= 11. Dipole moment= 0.012784 -0.010142 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020945 0.000000000 -0.000003262 2 1 -0.000006245 0.000000000 0.000000563 3 1 -0.000006392 0.000000000 -0.000000725 4 6 -0.000014859 0.000000000 0.000008802 5 1 0.000004332 0.000000000 -0.000005246 6 6 0.000013281 0.000000000 0.000008790 7 1 -0.000003825 0.000000000 -0.000005022 8 6 -0.000019287 0.000000000 -0.000003611 9 1 0.000005919 0.000000000 0.000000395 10 1 0.000006130 0.000000000 -0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020945 RMS 0.000007363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007297 RMS 0.000004034 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 -0.6393470E-08 0.3882244E-07 0.1646849 Update second derivatives using D2CorL and points 6 7 Trust test= 1.01D+00 RLast= 1.72D-03 DXMaxT set to 4.24D-01 RFO step: Lambda= 4.09527898D-10. Quartic linear search produced a step of 0.00647. Iteration 1 RMS(Cart)= 0.00002851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07421 0.00000 0.00000 -0.00001 -0.00001 2.07420 R2 2.07435 0.00001 0.00000 0.00002 0.00002 2.07437 R3 2.52291 0.00000 0.00000 -0.00001 0.00000 2.52291 R4 2.08863 -0.00001 0.00000 -0.00002 -0.00002 2.08861 R5 2.73911 0.00000 0.00000 0.00002 0.00001 2.73912 R6 2.08863 -0.00001 0.00000 -0.00002 -0.00002 2.08861 R7 2.52291 0.00000 0.00000 -0.00001 0.00000 2.52291 R8 2.07421 0.00000 0.00000 -0.00001 -0.00001 2.07420 R9 2.07435 0.00001 0.00000 0.00002 0.00002 2.07437 A1 2.00629 0.00000 0.00000 -0.00004 -0.00003 2.00626 A2 2.14916 0.00001 0.00000 0.00005 0.00005 2.14921 A3 2.12773 0.00000 0.00000 -0.00001 -0.00001 2.12772 A4 2.09131 0.00001 0.00000 0.00003 0.00003 2.09134 A5 2.19314 -0.00001 0.00000 -0.00003 -0.00004 2.19310 A6 1.99874 0.00000 0.00000 0.00001 0.00001 1.99875 A7 1.99874 0.00000 0.00000 0.00001 0.00001 1.99875 A8 2.19313 -0.00001 0.00000 -0.00003 -0.00003 2.19310 A9 2.09131 0.00000 0.00000 0.00002 0.00003 2.09134 A10 2.14917 0.00001 0.00000 0.00004 0.00004 2.14921 A11 2.12773 0.00000 0.00000 -0.00001 -0.00001 2.12772 A12 2.00629 0.00000 0.00000 -0.00003 -0.00003 2.00626 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000065 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.140005D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1053 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1053 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.952 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1381 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.91 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8231 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6574 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5195 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5194 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6572 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8234 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1382 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9099 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9518 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D6 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D7 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D8 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D9 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.218267 2.666781 -1.150685 2 1 0 -1.819542 2.666781 -2.173328 3 1 0 -3.313738 2.666781 -1.080778 4 6 0 -1.441828 2.666781 -0.064616 5 1 0 -1.902199 2.666781 0.940198 6 6 0 0.007645 2.666781 -0.062185 7 1 0 0.464642 2.666781 0.944168 8 6 0 0.787720 2.666781 -1.145645 9 1 0 0.392427 2.666781 -2.169620 10 1 0 1.882950 2.666781 -1.072067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097626 0.000000 3 H 1.097698 1.851023 0.000000 4 C 1.335067 2.142273 2.129937 0.000000 5 H 2.114637 3.114624 2.465114 1.105258 0.000000 6 C 2.477805 2.792049 3.474063 1.449475 2.156914 7 H 3.403881 3.864748 4.286788 2.156912 2.366844 8 C 3.005991 2.802489 4.101970 2.477802 3.403881 9 H 2.802490 2.211972 3.862801 2.792048 3.864748 10 H 4.101971 3.862800 5.196695 3.474062 4.286790 6 7 8 9 10 6 C 0.000000 7 H 1.105257 0.000000 8 C 1.335066 2.114639 0.000000 9 H 2.142274 3.114625 1.097625 0.000000 10 H 2.129936 2.465117 1.097699 1.851022 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333509 0.860623 0.000000 2 1 0 1.888451 -0.086383 0.000000 3 1 0 1.958058 1.763331 0.000000 4 6 0 0.000000 0.925094 0.000000 5 1 0 -0.502724 1.909402 0.000000 6 6 0 -0.900840 -0.210452 0.000000 7 1 0 -1.973704 0.055172 0.000000 8 6 0 -0.534695 -1.494328 0.000000 9 1 0 0.513725 -1.819285 0.000000 10 1 0 -1.271653 -2.307862 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7802131 5.8957853 4.5927306 ********************************************************************** 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 -- -1.32739 -1.12527 -0.88835 -0.70106 -0.61968 Alpha occ. eigenvalues -- -0.55139 -0.51394 -0.44831 -0.44171 -0.43754 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14521 0.15732 Alpha virt. eigenvalues -- 0.16930 0.18712 0.18933 0.20811 0.21073 Alpha virt. eigenvalues -- 0.21979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207967 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888029 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887336 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136327 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880341 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136327 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.880341 0.000000 0.000000 0.000000 8 C 0.000000 4.207967 0.000000 0.000000 9 H 0.000000 0.000000 0.888029 0.000000 10 H 0.000000 0.000000 0.000000 0.887336 Mulliken atomic charges: 1 1 C -0.207967 2 H 0.111971 3 H 0.112664 4 C -0.136327 5 H 0.119659 6 C -0.136327 7 H 0.119659 8 C -0.207967 9 H 0.111971 10 H 0.112664 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016668 2 H 0.000000 3 H 0.000000 4 C -0.016669 5 H 0.000000 6 C -0.016667 7 H 0.000000 8 C 0.016668 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C4H6|PCUSER|22-Mar-2011|0||# opt am1 geom=c onnectivity||cis buta opt||0,1|C,-2.2182674126,2.66678055,-1.150684702 |H,-1.8195421751,2.66678055,-2.1733284568|H,-3.3137375481,2.66678055,- 1.0807780745|C,-1.4418278745,2.66678055,-0.0646164491|H,-1.9021992256, 2.66678055,0.9401981838|C,0.0076452312,2.66678055,-0.0621854961|H,0.46 46415047,2.66678055,0.9441677775|C,0.7877195742,2.66678055,-1.14564509 89|H,0.3924266342,2.66678055,-2.169619949|H,1.8829498416,2.66678055,-1 .0720671449||Version=IA32W-G03RevE.01|State=1-A'|HF=0.0488014|RMSD=0.0 00e+000|RMSF=7.363e-006|Thermal=0.|Dipole=0.0000277,0.,-0.0163182|PG=C S [SG(C4H6)]||@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 11:25:15 2011.