Entering Link 1 = C:\G03W\l1.exe PID= 1440. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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=BUTADIENE_OPTFREQ1.chk -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 1/14=-1,18=50,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1,18=50/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------ BUTADIENE_OPTFREQ1 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.22841 0.40449 -1.17531 H -3.69188 0.40449 -2.10107 H -5.29841 0.40449 -1.17709 C -3.55276 0.40449 -0.00055 H -4.0893 0.40449 0.92521 C -2.01276 0.40449 0.002 H -1.4793 0.40449 0.92954 C -1.33322 0.40449 -1.17051 H -1.86668 0.40449 -2.09804 H -0.26322 0.40449 -1.16873 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 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 -4.228412 0.404486 -1.175312 2 1 0 -3.691876 0.404486 -2.101070 3 1 0 -5.298411 0.404486 -1.177086 4 6 0 -3.552760 0.404486 -0.000552 5 1 0 -4.089296 0.404486 0.925207 6 6 0 -2.012762 0.404486 0.002003 7 1 0 -1.479300 0.404486 0.929536 8 6 0 -1.333216 0.404486 -1.170509 9 1 0 -1.866678 0.404486 -2.098042 10 1 0 -0.263218 0.404486 -1.168734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.462370 3.752342 4.361590 2.272510 2.610000 8 C 2.895200 2.535590 3.965200 2.509019 3.462370 9 H 2.535590 1.825200 3.553160 2.691159 3.752342 10 H 3.965200 3.553160 5.035200 3.490808 4.361590 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.105120 0.000000 9 H 2.105120 3.052261 1.070000 0.000000 10 H 2.105120 2.425200 1.070000 1.853294 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.447600 -0.547698 2 1 0 0.000000 -0.912600 -1.474345 3 1 0 0.000000 -2.517600 -0.547698 4 6 0 0.000000 -0.770000 0.625940 5 1 0 0.000000 -1.305000 1.552587 6 6 0 0.000000 0.770000 0.625940 7 1 0 0.000000 1.305000 1.552587 8 6 0 0.000000 1.447600 -0.547698 9 1 0 0.000000 0.912600 -1.474345 10 1 0 0.000000 2.517600 -0.547698 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204516 6.1325016 4.6432668 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 56.9524442413 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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= 5.593361 Diff= 0.126D+01 RMSDP= 0.302D+00. It= 2 PL= 0.536D-01 DiagD=T ESCF= 2.014475 Diff=-0.358D+01 RMSDP= 0.784D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 1.753675 Diff=-0.261D+00 RMSDP= 0.333D-02. It= 4 PL= 0.739D-03 DiagD=F ESCF= 1.720078 Diff=-0.336D-01 RMSDP= 0.330D-03. It= 5 PL= 0.349D-03 DiagD=F ESCF= 1.728997 Diff= 0.892D-02 RMSDP= 0.155D-03. 3-point extrapolation. It= 6 PL= 0.164D-03 DiagD=F ESCF= 1.728942 Diff=-0.556D-04 RMSDP= 0.134D-03. It= 7 PL= 0.887D-03 DiagD=F ESCF= 1.728094 Diff=-0.847D-03 RMSDP= 0.442D-03. It= 8 PL= 0.470D-03 DiagD=F ESCF= 1.729059 Diff= 0.965D-03 RMSDP= 0.212D-03. It= 9 PL= 0.218D-03 DiagD=F ESCF= 1.728957 Diff=-0.103D-03 RMSDP= 0.187D-03. It= 10 PL= 0.128D-04 DiagD=F ESCF= 1.728902 Diff=-0.548D-04 RMSDP= 0.752D-05. It= 11 PL= 0.536D-05 DiagD=F ESCF= 1.728926 Diff= 0.238D-04 RMSDP= 0.361D-05. 3-point extrapolation. It= 12 PL= 0.272D-05 DiagD=F ESCF= 1.728926 Diff=-0.283D-07 RMSDP= 0.342D-05. It= 13 PL= 0.477D-04 DiagD=F ESCF= 1.728922 Diff=-0.329D-05 RMSDP= 0.320D-04. It= 14 PL= 0.242D-04 DiagD=F ESCF= 1.728926 Diff= 0.398D-05 RMSDP= 0.157D-04. It= 15 PL= 0.117D-04 DiagD=F ESCF= 1.728926 Diff=-0.530D-06 RMSDP= 0.149D-04. It= 16 PL= 0.721D-06 DiagD=F ESCF= 1.728925 Diff=-0.323D-06 RMSDP= 0.237D-06. It= 17 PL= 0.289D-06 DiagD=F ESCF= 1.728925 Diff= 0.154D-06 RMSDP= 0.102D-06. It= 18 PL= 0.122D-06 DiagD=F ESCF= 1.728925 Diff=-0.301D-10 RMSDP= 0.890D-07. Energy= 0.063538086215 NIter= 19. Dipole moment= 0.000000 0.000000 0.001507 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.31392 -1.12236 -0.87859 -0.71346 -0.62595 Alpha occ. eigenvalues -- -0.54527 -0.51586 -0.45694 -0.44342 -0.42844 Alpha occ. eigenvalues -- -0.34550 Alpha virt. eigenvalues -- 0.01874 0.07537 0.13919 0.15423 0.16407 Alpha virt. eigenvalues -- 0.17265 0.18747 0.19459 0.20377 0.20879 Alpha virt. eigenvalues -- 0.21777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.218134 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.884898 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.885517 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138887 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872564 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138887 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 0.872564 0.000000 0.000000 0.000000 8 C 0.000000 4.218134 0.000000 0.000000 9 H 0.000000 0.000000 0.884898 0.000000 10 H 0.000000 0.000000 0.000000 0.885517 Mulliken atomic charges: 1 1 C -0.218134 2 H 0.115102 3 H 0.114483 4 C -0.138887 5 H 0.127436 6 C -0.138887 7 H 0.127436 8 C -0.218134 9 H 0.115102 10 H 0.114483 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011451 2 H 0.000000 3 H 0.000000 4 C -0.011451 5 H 0.000000 6 C -0.011451 7 H 0.000000 8 C 0.011451 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 0.023513696 0.000000000 0.045374178 2 1 0.000044638 0.000000000 -0.020842281 3 1 -0.019095424 0.000000000 -0.004708372 4 6 0.057103358 0.000000000 -0.039529366 5 1 -0.001567605 0.000000000 0.019805366 6 6 -0.056971903 0.000000000 -0.039718591 7 1 0.001501891 0.000000000 0.019810457 8 6 -0.023664098 0.000000000 0.045295920 9 1 0.000024507 0.000000000 -0.020842315 10 1 0.019110940 0.000000000 -0.004644996 ------------------------------------------------------------------- Cartesian Forces: Max 0.057103358 RMS 0.024015260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059998745 RMS 0.017145808 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= 5.28091776D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11074807 RMS(Int)= 0.00575962 Iteration 2 RMS(Cart)= 0.00800717 RMS(Int)= 0.00001829 Iteration 3 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01806 0.00000 0.04852 0.04852 2.07053 R2 2.02201 0.01910 0.00000 0.04999 0.04999 2.07200 R3 2.56096 -0.01941 0.00000 -0.03731 -0.03731 2.52365 R4 2.02201 0.01792 0.00000 0.04936 0.04936 2.07137 R5 2.91018 -0.06000 0.00000 -0.21119 -0.21119 2.69899 R6 2.02201 0.01792 0.00000 0.04936 0.04936 2.07137 R7 2.56096 -0.01941 0.00000 -0.03731 -0.03731 2.52365 R8 2.02201 0.01806 0.00000 0.04852 0.04852 2.07053 R9 2.02201 0.01910 0.00000 0.04999 0.04999 2.07200 A1 2.09440 -0.01017 0.00000 -0.06109 -0.06109 2.03330 A2 2.09440 0.01088 0.00000 0.05192 0.05192 2.14631 A3 2.09440 -0.00071 0.00000 0.00917 0.00917 2.10357 A4 2.09440 -0.00322 0.00000 0.00927 0.00927 2.10367 A5 2.09440 0.02378 0.00000 0.07548 0.07548 2.16987 A6 2.09440 -0.02056 0.00000 -0.08475 -0.08475 2.00965 A7 2.09440 -0.02056 0.00000 -0.08475 -0.08475 2.00965 A8 2.09440 0.02378 0.00000 0.07548 0.07548 2.16987 A9 2.09440 -0.00322 0.00000 0.00927 0.00927 2.10367 A10 2.09440 0.01088 0.00000 0.05192 0.05192 2.14631 A11 2.09440 -0.00071 0.00000 0.00917 0.00917 2.10357 A12 2.09440 -0.01017 0.00000 -0.06109 -0.06109 2.03330 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 0.059999 0.000450 NO RMS Force 0.017146 0.000300 NO Maximum Displacement 0.249120 0.001800 NO RMS Displacement 0.113674 0.001200 NO Predicted change in Energy=-1.547146D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.248001 0.404486 -1.157868 2 1 0 -3.823483 0.404486 -2.167963 3 1 0 -5.342165 0.404486 -1.087039 4 6 0 -3.496795 0.404486 -0.053723 5 1 0 -3.964181 0.404486 0.937756 6 6 0 -2.068551 0.404486 -0.051354 7 1 0 -1.604456 0.404486 0.941671 8 6 0 -1.313685 0.404486 -1.153000 9 1 0 -1.734850 0.404486 -2.164498 10 1 0 -0.219763 0.404486 -1.078542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095677 0.000000 3 H 1.096454 1.864079 0.000000 4 C 1.335458 2.139331 2.114978 0.000000 5 H 2.114757 3.108905 2.449211 1.096121 0.000000 6 C 2.444254 2.749513 3.433539 1.428246 2.138166 7 H 3.375854 3.820196 4.252778 2.138166 2.359728 8 C 2.934320 2.707256 4.029019 2.444254 3.375854 9 H 2.707256 2.088636 3.764789 2.749513 3.820196 10 H 4.029019 3.764789 5.122409 3.433539 4.252778 6 7 8 9 10 6 C 0.000000 7 H 1.096121 0.000000 8 C 1.335458 2.114757 0.000000 9 H 2.139331 3.108905 1.095677 0.000000 10 H 2.114978 2.449211 1.096454 1.864079 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.467160 -0.518292 2 1 0 0.000000 1.044318 -1.529090 3 1 0 0.000000 2.561204 -0.445648 4 6 0 0.000000 0.714123 0.584605 5 1 0 0.000000 1.179864 1.576859 6 6 0 0.000000 -0.714123 0.584605 7 1 0 0.000000 -1.179864 1.576859 8 6 0 0.000000 -1.467160 -0.518292 9 1 0 0.000000 -1.044318 -1.529090 10 1 0 0.000000 -2.561204 -0.445648 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4087665 6.1536187 4.7280305 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 57.3401905127 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) 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= 0.114D+01 DiagD=T ESCF= 59.494515 Diff= 0.552D+02 RMSDP= 0.302D+00. It= 2 PL= 0.374D+00 DiagD=T ESCF= 10.119489 Diff=-0.494D+02 RMSDP= 0.493D-01. It= 3 PL= 0.184D+00 DiagD=T ESCF= 2.824828 Diff=-0.729D+01 RMSDP= 0.388D-01. It= 4 PL= 0.299D-01 DiagD=T ESCF= -0.325205 Diff=-0.315D+01 RMSDP= 0.588D-02. It= 5 PL= 0.973D-02 DiagD=F ESCF= 1.363162 Diff= 0.169D+01 RMSDP= 0.132D-02. It= 6 PL= 0.363D-02 DiagD=F ESCF= 1.357588 Diff=-0.557D-02 RMSDP= 0.737D-03. It= 7 PL= 0.151D-03 DiagD=F ESCF= 1.356296 Diff=-0.129D-02 RMSDP= 0.391D-04. It= 8 PL= 0.869D-04 DiagD=F ESCF= 1.356767 Diff= 0.472D-03 RMSDP= 0.141D-04. It= 9 PL= 0.415D-04 DiagD=F ESCF= 1.356767 Diff=-0.673D-06 RMSDP= 0.110D-04. It= 10 PL= 0.288D-05 DiagD=F ESCF= 1.356766 Diff=-0.275D-06 RMSDP= 0.638D-06. It= 11 PL= 0.115D-05 DiagD=F ESCF= 1.356766 Diff= 0.125D-06 RMSDP= 0.220D-06. It= 12 PL= 0.499D-06 DiagD=F ESCF= 1.356766 Diff=-0.170D-09 RMSDP= 0.155D-06. It= 13 PL= 0.688D-07 DiagD=F ESCF= 1.356766 Diff=-0.557D-10 RMSDP= 0.157D-07. Energy= 0.049861225013 NIter= 14. Dipole moment= 0.000000 0.000000 -0.021620 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005113804 0.000000000 0.002428084 2 1 -0.001663516 0.000000000 -0.001307552 3 1 -0.001341138 0.000000000 -0.002683819 4 6 -0.015352168 0.000000000 -0.003729876 5 1 -0.003752009 0.000000000 0.005248007 6 6 0.015364457 0.000000000 -0.003678924 7 1 0.003734578 0.000000000 0.005260426 8 6 0.005105721 0.000000000 0.002445036 9 1 0.001667845 0.000000000 -0.001302026 10 1 0.001350034 0.000000000 -0.002679356 ------------------------------------------------------------------- Cartesian Forces: Max 0.015364457 RMS 0.004738110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027222672 RMS 0.006129850 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 0.5274019E-02 0.1002309E-01 0.5261868 Update second derivatives using D2CorL and points 1 2 Trust test= 8.84D-01 RLast= 3.18D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 5.00892245D-04. Quartic linear search produced a step of -0.08826. Iteration 1 RMS(Cart)= 0.06882618 RMS(Int)= 0.00074962 Iteration 2 RMS(Cart)= 0.00091267 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07053 0.00056 -0.00428 0.00744 0.00316 2.07368 R2 2.07200 0.00116 -0.00441 0.00895 0.00454 2.07653 R3 2.52365 0.00586 0.00329 0.00350 0.00679 2.53044 R4 2.07137 0.00635 -0.00436 0.01869 0.01433 2.08570 R5 2.69899 0.02722 0.01864 0.04205 0.06069 2.75968 R6 2.07137 0.00635 -0.00436 0.01869 0.01433 2.08570 R7 2.52365 0.00586 0.00329 0.00350 0.00679 2.53044 R8 2.07053 0.00056 -0.00428 0.00744 0.00316 2.07368 R9 2.07200 0.00116 -0.00441 0.00895 0.00454 2.07653 A1 2.03330 -0.00332 0.00539 -0.02446 -0.01906 2.01424 A2 2.14631 0.00091 -0.00458 0.01474 0.01016 2.15647 A3 2.10357 0.00241 -0.00081 0.00972 0.00891 2.11248 A4 2.10367 -0.00520 -0.00082 -0.01858 -0.01940 2.08427 A5 2.16987 0.00801 -0.00666 0.04326 0.03660 2.20648 A6 2.00965 -0.00281 0.00748 -0.02468 -0.01720 1.99244 A7 2.00965 -0.00281 0.00748 -0.02468 -0.01720 1.99244 A8 2.16987 0.00801 -0.00666 0.04326 0.03660 2.20648 A9 2.10367 -0.00520 -0.00082 -0.01858 -0.01940 2.08427 A10 2.14631 0.00091 -0.00458 0.01474 0.01016 2.15647 A11 2.10357 0.00241 -0.00081 0.00972 0.00891 2.11248 A12 2.03330 -0.00332 0.00539 -0.02446 -0.01906 2.01424 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 0.027223 0.000450 NO RMS Force 0.006130 0.000300 NO Maximum Displacement 0.198814 0.001800 NO RMS Displacement 0.069044 0.001200 NO Predicted change in Energy=-1.538712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.306055 0.404486 -1.152812 2 1 0 -3.928641 0.404486 -2.183214 3 1 0 -5.400229 0.404486 -1.051489 4 6 0 -3.512818 0.404486 -0.074003 5 1 0 -3.966195 0.404486 0.932284 6 6 0 -2.052460 0.404486 -0.071580 7 1 0 -1.602424 0.404486 0.936205 8 6 0 -1.255648 0.404486 -1.147752 9 1 0 -1.629642 0.404486 -2.179400 10 1 0 -0.161817 0.404486 -1.042800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097346 0.000000 3 H 1.098855 1.856440 0.000000 4 C 1.339050 2.149809 2.125512 0.000000 5 H 2.112612 3.115724 2.447817 1.103705 0.000000 6 C 2.499550 2.824721 3.488233 1.460359 2.161047 7 H 3.416667 3.891280 4.286520 2.161047 2.363775 8 C 3.050411 2.866543 4.145698 2.499550 3.416667 9 H 2.866543 2.299002 3.935671 2.824721 3.891280 10 H 4.145698 3.935671 5.238419 3.488233 4.286520 6 7 8 9 10 6 C 0.000000 7 H 1.103705 0.000000 8 C 1.339050 2.112612 0.000000 9 H 2.149809 3.115724 1.097346 0.000000 10 H 2.125512 2.447817 1.098855 1.856440 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.525206 -0.508106 2 1 0 0.000000 1.149501 -1.539132 3 1 0 0.000000 2.619209 -0.404968 4 6 0 0.000000 0.730180 0.569386 5 1 0 0.000000 1.181887 1.576423 6 6 0 0.000000 -0.730180 0.569386 7 1 0 0.000000 -1.181887 1.576423 8 6 0 0.000000 -1.525206 -0.508106 9 1 0 0.000000 -1.149501 -1.539132 10 1 0 0.000000 -2.619209 -0.404968 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9860313 5.7473328 4.5117294 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 56.5983697703 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) 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= 5.084412 Diff= 0.748D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.600324 Diff=-0.348D+01 RMSDP= 0.738D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 1.359032 Diff=-0.241D+00 RMSDP= 0.309D-02. It= 4 PL= 0.111D-02 DiagD=F ESCF= 1.328325 Diff=-0.307D-01 RMSDP= 0.236D-03. It= 5 PL= 0.474D-03 DiagD=F ESCF= 1.336640 Diff= 0.831D-02 RMSDP= 0.975D-04. It= 6 PL= 0.205D-03 DiagD=F ESCF= 1.336611 Diff=-0.283D-04 RMSDP= 0.739D-04. It= 7 PL= 0.150D-04 DiagD=F ESCF= 1.336600 Diff=-0.111D-04 RMSDP= 0.411D-05. It= 8 PL= 0.652D-05 DiagD=F ESCF= 1.336605 Diff= 0.460D-05 RMSDP= 0.189D-05. It= 9 PL= 0.292D-05 DiagD=F ESCF= 1.336605 Diff=-0.915D-08 RMSDP= 0.172D-05. It= 10 PL= 0.277D-06 DiagD=F ESCF= 1.336605 Diff=-0.501D-08 RMSDP= 0.607D-07. Energy= 0.049120284849 NIter= 11. Dipole moment= 0.000000 0.000000 -0.013266 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004756214 0.000000000 0.005639477 2 1 0.000271295 0.000000000 0.000618938 3 1 0.000567130 0.000000000 -0.001032657 4 6 0.007314793 0.000000000 -0.006121688 5 1 0.000027516 0.000000000 0.000917389 6 6 -0.007294444 0.000000000 -0.006145921 7 1 -0.000030559 0.000000000 0.000917292 8 6 -0.004774897 0.000000000 0.005623668 9 1 -0.000273347 0.000000000 0.000618034 10 1 -0.000563702 0.000000000 -0.001034533 ------------------------------------------------------------------- Cartesian Forces: Max 0.007314793 RMS 0.003142118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012936965 RMS 0.003385146 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 0.1385127E-02 0.1947909E-02 0.7110839 Update second derivatives using D2CorL and points 2 3 Trust test= 4.82D-01 RLast= 9.68D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 2.18654232D-05. Quartic linear search produced a step of -0.33605. Iteration 1 RMS(Cart)= 0.02758370 RMS(Int)= 0.00015919 Iteration 2 RMS(Cart)= 0.00017874 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 2.07368 -0.00049 -0.00106 -0.00023 -0.00129 2.07240 R2 2.07653 -0.00066 -0.00152 0.00002 -0.00150 2.07503 R3 2.53044 -0.00752 -0.00228 -0.00498 -0.00726 2.52318 R4 2.08570 0.00083 -0.00482 0.00656 0.00175 2.08745 R5 2.75968 -0.01294 -0.02039 0.00090 -0.01949 2.74019 R6 2.08570 0.00083 -0.00482 0.00656 0.00175 2.08745 R7 2.53044 -0.00752 -0.00228 -0.00498 -0.00726 2.52318 R8 2.07368 -0.00049 -0.00106 -0.00023 -0.00129 2.07240 R9 2.07653 -0.00066 -0.00152 0.00002 -0.00150 2.07503 A1 2.01424 -0.00035 0.00641 -0.00665 -0.00025 2.01399 A2 2.15647 -0.00132 -0.00341 -0.00347 -0.00688 2.14959 A3 2.11248 0.00167 -0.00299 0.01012 0.00713 2.11961 A4 2.08427 0.00247 0.00652 -0.00032 0.00620 2.09046 A5 2.20648 -0.00410 -0.01230 -0.00048 -0.01278 2.19369 A6 1.99244 0.00163 0.00578 0.00080 0.00658 1.99903 A7 1.99244 0.00163 0.00578 0.00080 0.00658 1.99903 A8 2.20648 -0.00410 -0.01230 -0.00048 -0.01278 2.19369 A9 2.08427 0.00247 0.00652 -0.00032 0.00620 2.09046 A10 2.15647 -0.00132 -0.00341 -0.00347 -0.00688 2.14959 A11 2.11248 0.00167 -0.00299 0.01012 0.00713 2.11961 A12 2.01424 -0.00035 0.00641 -0.00665 -0.00025 2.01399 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 0.012937 0.000450 NO RMS Force 0.003385 0.000300 NO Maximum Displacement 0.077871 0.001800 NO RMS Displacement 0.027609 0.001200 NO Predicted change in Energy=-2.635079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.284820 0.404486 -1.152400 2 1 0 -3.887462 0.404486 -2.174545 3 1 0 -5.380002 0.404486 -1.072942 4 6 0 -3.507673 0.404486 -0.066662 5 1 0 -3.968052 0.404486 0.937459 6 6 0 -2.057629 0.404486 -0.064256 7 1 0 -1.600584 0.404486 0.941386 8 6 0 -1.276885 0.404486 -1.147410 9 1 0 -1.670850 0.404486 -2.170868 10 1 0 -0.181972 0.404486 -1.064320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096665 0.000000 3 H 1.098061 1.855049 0.000000 4 C 1.335210 2.141825 2.125610 0.000000 5 H 2.113729 3.113047 2.456687 1.104630 0.000000 6 C 2.478797 2.793135 3.472118 1.450045 2.157116 7 H 3.404271 3.865079 4.282700 2.157116 2.367472 8 C 3.007940 2.805373 4.103793 2.478797 3.404271 9 H 2.805373 2.216615 3.868236 2.793135 3.865079 10 H 4.103793 3.868236 5.198037 3.472118 4.282700 6 7 8 9 10 6 C 0.000000 7 H 1.104630 0.000000 8 C 1.335210 2.113729 0.000000 9 H 2.141825 3.113047 1.096665 0.000000 10 H 2.125610 2.456687 1.098061 1.855049 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.503970 -0.510299 2 1 0 0.000000 1.108308 -1.533102 3 1 0 0.000000 2.599018 -0.429025 4 6 0 0.000000 0.725023 0.574149 5 1 0 0.000000 1.183736 1.579031 6 6 0 0.000000 -0.725023 0.574149 7 1 0 0.000000 -1.183736 1.579031 8 6 0 0.000000 -1.503970 -0.510299 9 1 0 0.000000 -1.108308 -1.533102 10 1 0 0.000000 -2.599018 -0.429025 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8104683 5.8889754 4.5900708 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 56.8682424984 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) 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= 5.003124 Diff= 0.667D+00 RMSDP= 0.302D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 1.583609 Diff=-0.342D+01 RMSDP= 0.724D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 1.349410 Diff=-0.234D+00 RMSDP= 0.297D-02. It= 4 PL= 0.107D-02 DiagD=F ESCF= 1.320497 Diff=-0.289D-01 RMSDP= 0.197D-03. It= 5 PL= 0.459D-03 DiagD=F ESCF= 1.328358 Diff= 0.786D-02 RMSDP= 0.777D-04. It= 6 PL= 0.197D-03 DiagD=F ESCF= 1.328339 Diff=-0.192D-04 RMSDP= 0.577D-04. It= 7 PL= 0.152D-04 DiagD=F ESCF= 1.328332 Diff=-0.725D-05 RMSDP= 0.334D-05. It= 8 PL= 0.649D-05 DiagD=F ESCF= 1.328335 Diff= 0.307D-05 RMSDP= 0.143D-05. It= 9 PL= 0.282D-05 DiagD=F ESCF= 1.328335 Diff=-0.581D-08 RMSDP= 0.121D-05. It= 10 PL= 0.321D-06 DiagD=F ESCF= 1.328335 Diff=-0.279D-08 RMSDP= 0.621D-07. Energy= 0.048816363281 NIter= 11. Dipole moment= 0.000000 0.000000 -0.015223 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208329 0.000000000 0.001299779 2 1 -0.000150095 0.000000000 -0.000497608 3 1 0.000075016 0.000000000 -0.000798849 4 6 0.000992182 0.000000000 -0.000410782 5 1 -0.000078991 0.000000000 0.000408506 6 6 -0.000990814 0.000000000 -0.000414072 7 1 0.000077635 0.000000000 0.000408765 8 6 0.000204015 0.000000000 0.001300464 9 1 0.000151745 0.000000000 -0.000497108 10 1 -0.000072365 0.000000000 -0.000799094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300464 RMS 0.000514655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000873495 RMS 0.000366502 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 -0.7186980E-04 0.8596804E-04 0.8360061 Update second derivatives using D2CorL and points 3 4 Trust test= 1.15D+00 RLast= 3.44D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 4.12805588D-06. Quartic linear search produced a step of 0.05732. Iteration 1 RMS(Cart)= 0.00412953 RMS(Int)= 0.00001368 Iteration 2 RMS(Cart)= 0.00001401 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 2.07240 0.00041 -0.00007 0.00154 0.00147 2.07387 R2 2.07503 -0.00013 -0.00009 -0.00028 -0.00036 2.07467 R3 2.52318 0.00016 -0.00042 0.00118 0.00077 2.52395 R4 2.08745 0.00040 0.00010 0.00116 0.00126 2.08870 R5 2.74019 -0.00063 -0.00112 -0.00100 -0.00212 2.73807 R6 2.08745 0.00040 0.00010 0.00116 0.00126 2.08870 R7 2.52318 0.00016 -0.00042 0.00118 0.00077 2.52395 R8 2.07240 0.00041 -0.00007 0.00154 0.00147 2.07387 R9 2.07503 -0.00013 -0.00009 -0.00028 -0.00036 2.07467 A1 2.01399 -0.00077 -0.00001 -0.00565 -0.00567 2.00832 A2 2.14959 -0.00010 -0.00039 -0.00026 -0.00066 2.14893 A3 2.11961 0.00087 0.00041 0.00591 0.00632 2.12593 A4 2.09046 0.00020 0.00036 0.00085 0.00120 2.09167 A5 2.19369 -0.00019 -0.00073 -0.00008 -0.00082 2.19288 A6 1.99903 -0.00001 0.00038 -0.00076 -0.00039 1.99864 A7 1.99903 -0.00001 0.00038 -0.00076 -0.00039 1.99864 A8 2.19369 -0.00019 -0.00073 -0.00008 -0.00082 2.19288 A9 2.09046 0.00020 0.00036 0.00085 0.00120 2.09167 A10 2.14959 -0.00010 -0.00039 -0.00026 -0.00066 2.14893 A11 2.11961 0.00087 0.00041 0.00591 0.00632 2.12593 A12 2.01399 -0.00077 -0.00001 -0.00565 -0.00567 2.00832 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 0.000873 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.012814 0.001800 NO RMS Displacement 0.004132 0.001200 NO Predicted change in Energy=-1.241163D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.283614 0.404486 -1.151346 2 1 0 -3.884470 0.404486 -2.173630 3 1 0 -5.379144 0.404486 -1.079720 4 6 0 -3.507116 0.404486 -0.064644 5 1 0 -3.967383 0.404486 0.940260 6 6 0 -2.058193 0.404486 -0.062240 7 1 0 -1.601262 0.404486 0.944185 8 6 0 -1.278094 0.404486 -1.146360 9 1 0 -1.673845 0.404486 -2.169964 10 1 0 -0.182808 0.404486 -1.071100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097443 0.000000 3 H 1.097869 1.852212 0.000000 4 C 1.335616 2.142480 2.129523 0.000000 5 H 2.115376 3.114994 2.464424 1.105295 0.000000 6 C 2.477630 2.791640 3.473324 1.448925 2.156389 7 H 3.403860 3.864429 4.285858 2.156389 2.366125 8 C 3.005524 2.801514 4.101591 2.477630 3.403860 9 H 2.801514 2.210628 3.862366 2.791640 3.864429 10 H 4.101591 3.862366 5.196343 3.473324 4.285858 6 7 8 9 10 6 C 0.000000 7 H 1.105295 0.000000 8 C 1.335616 2.115376 0.000000 9 H 2.142480 3.114994 1.097443 0.000000 10 H 2.129523 2.464424 1.097869 1.852212 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.502762 -0.510270 2 1 0 0.000000 1.105314 -1.533216 3 1 0 0.000000 2.598172 -0.436827 4 6 0 0.000000 0.724462 0.575143 5 1 0 0.000000 1.183062 1.580808 6 6 0 0.000000 -0.724462 0.575143 7 1 0 0.000000 -1.183062 1.580808 8 6 0 0.000000 -1.502762 -0.510270 9 1 0 0.000000 -1.105314 -1.533216 10 1 0 0.000000 -2.598172 -0.436827 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7660067 5.8980543 4.5934127 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 56.8684149427 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) 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= 5.019732 Diff= 0.683D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.584756 Diff=-0.343D+01 RMSDP= 0.726D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.349248 Diff=-0.236D+00 RMSDP= 0.299D-02. It= 4 PL= 0.109D-02 DiagD=F ESCF= 1.320065 Diff=-0.292D-01 RMSDP= 0.202D-03. It= 5 PL= 0.465D-03 DiagD=F ESCF= 1.328000 Diff= 0.794D-02 RMSDP= 0.803D-04. It= 6 PL= 0.200D-03 DiagD=F ESCF= 1.327980 Diff=-0.202D-04 RMSDP= 0.599D-04. It= 7 PL= 0.152D-04 DiagD=F ESCF= 1.327972 Diff=-0.769D-05 RMSDP= 0.347D-05. It= 8 PL= 0.647D-05 DiagD=F ESCF= 1.327976 Diff= 0.325D-05 RMSDP= 0.151D-05. It= 9 PL= 0.282D-05 DiagD=F ESCF= 1.327976 Diff=-0.636D-08 RMSDP= 0.131D-05. It= 10 PL= 0.317D-06 DiagD=F ESCF= 1.327976 Diff=-0.317D-08 RMSDP= 0.632D-07. Energy= 0.048803162987 NIter= 11. Dipole moment= 0.000000 0.000000 -0.016156 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234869 0.000000000 0.000859606 2 1 -0.000073249 0.000000000 -0.000070957 3 1 0.000108860 0.000000000 -0.000177336 4 6 -0.000714752 0.000000000 -0.000539736 5 1 -0.000049683 0.000000000 -0.000072397 6 6 0.000716538 0.000000000 -0.000537362 7 1 0.000049923 0.000000000 -0.000072231 8 6 -0.000237719 0.000000000 0.000858822 9 1 0.000073484 0.000000000 -0.000070713 10 1 -0.000108271 0.000000000 -0.000177697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859606 RMS 0.000332433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000654636 RMS 0.000208281 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 -0.1587334E-05 0.1458348E-04 0.1088446 Update second derivatives using D2CorL and points 4 5 Trust test= 1.06D+00 RLast= 1.28D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 9.01273078D-07. Quartic linear search produced a step of 0.07988. Iteration 1 RMS(Cart)= 0.00099769 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000134 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 2.07387 0.00004 0.00012 0.00032 0.00044 2.07430 R2 2.07467 -0.00012 -0.00003 -0.00046 -0.00048 2.07419 R3 2.52395 -0.00065 0.00006 -0.00176 -0.00169 2.52225 R4 2.08870 -0.00005 0.00010 -0.00009 0.00001 2.08872 R5 2.73807 0.00049 -0.00017 0.00159 0.00142 2.73949 R6 2.08870 -0.00005 0.00010 -0.00009 0.00001 2.08872 R7 2.52395 -0.00065 0.00006 -0.00176 -0.00169 2.52225 R8 2.07387 0.00004 0.00012 0.00032 0.00044 2.07430 R9 2.07467 -0.00012 -0.00003 -0.00046 -0.00048 2.07419 A1 2.00832 -0.00018 -0.00045 -0.00214 -0.00259 2.00573 A2 2.14893 0.00001 -0.00005 0.00018 0.00013 2.14906 A3 2.12593 0.00017 0.00051 0.00196 0.00247 2.12840 A4 2.09167 -0.00011 0.00010 -0.00073 -0.00064 2.09103 A5 2.19288 0.00007 -0.00007 0.00048 0.00041 2.19329 A6 1.99864 0.00004 -0.00003 0.00026 0.00023 1.99887 A7 1.99864 0.00004 -0.00003 0.00026 0.00023 1.99887 A8 2.19288 0.00007 -0.00007 0.00048 0.00041 2.19329 A9 2.09167 -0.00011 0.00010 -0.00073 -0.00064 2.09103 A10 2.14893 0.00001 -0.00005 0.00018 0.00013 2.14906 A11 2.12593 0.00017 0.00051 0.00196 0.00247 2.12840 A12 2.00832 -0.00018 -0.00045 -0.00214 -0.00259 2.00573 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 0.000655 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.002434 0.001800 NO RMS Displacement 0.000997 0.001200 YES Predicted change in Energy=-2.540057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.283917 0.404486 -1.150368 2 1 0 -3.885239 0.404486 -2.173083 3 1 0 -5.379336 0.404486 -1.081008 4 6 0 -3.507492 0.404486 -0.064715 5 1 0 -3.967990 0.404486 0.940091 6 6 0 -2.057817 0.404486 -0.062311 7 1 0 -1.600655 0.404486 0.944017 8 6 0 -1.277794 0.404486 -1.145381 9 1 0 -1.673077 0.404486 -2.169413 10 1 0 -0.182612 0.404486 -1.072388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097675 0.000000 3 H 1.097612 1.850662 0.000000 4 C 1.334720 2.141940 2.129941 0.000000 5 H 2.114196 3.114273 2.465104 1.105302 0.000000 6 C 2.477780 2.791923 3.474224 1.449678 2.157213 7 H 3.403872 3.864665 4.287091 2.157213 2.367337 8 C 3.006127 2.802667 4.102046 2.477780 3.403872 9 H 2.802667 2.212166 3.862768 2.791923 3.864665 10 H 4.102046 3.862768 5.196731 3.474224 4.287091 6 7 8 9 10 6 C 0.000000 7 H 1.105302 0.000000 8 C 1.334720 2.114196 0.000000 9 H 2.141940 3.114273 1.097675 0.000000 10 H 2.129941 2.465104 1.097612 1.850662 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.503063 -0.509594 2 1 0 0.000000 1.106083 -1.532969 3 1 0 0.000000 2.598365 -0.438417 4 6 0 0.000000 0.724839 0.574769 5 1 0 0.000000 1.183669 1.580337 6 6 0 0.000000 -0.724839 0.574769 7 1 0 0.000000 -1.183669 1.580337 8 6 0 0.000000 -1.503063 -0.509594 9 1 0 0.000000 -1.106083 -1.532969 10 1 0 0.000000 -2.598365 -0.438417 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7905065 5.8950831 4.5928070 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 56.8722829138 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) 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= 5.018010 Diff= 0.682D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.584743 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= 0.109D-02 DiagD=F ESCF= 1.320024 Diff=-0.292D-01 RMSDP= 0.204D-03. It= 5 PL= 0.466D-03 DiagD=F ESCF= 1.327966 Diff= 0.794D-02 RMSDP= 0.811D-04. It= 6 PL= 0.201D-03 DiagD=F ESCF= 1.327945 Diff=-0.205D-04 RMSDP= 0.607D-04. It= 7 PL= 0.151D-04 DiagD=F ESCF= 1.327937 Diff=-0.785D-05 RMSDP= 0.352D-05. It= 8 PL= 0.645D-05 DiagD=F ESCF= 1.327941 Diff= 0.331D-05 RMSDP= 0.154D-05. It= 9 PL= 0.281D-05 DiagD=F ESCF= 1.327941 Diff=-0.657D-08 RMSDP= 0.134D-05. It= 10 PL= 0.317D-06 DiagD=F ESCF= 1.327941 Diff=-0.330D-08 RMSDP= 0.636D-07. Energy= 0.048801870991 NIter= 11. Dipole moment= 0.000000 0.000000 -0.016318 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141192 0.000000000 -0.000473555 2 1 0.000000916 0.000000000 -0.000004128 3 1 -0.000067624 0.000000000 0.000050915 4 6 0.000319346 0.000000000 0.000424591 5 1 0.000056262 0.000000000 0.000002455 6 6 -0.000320754 0.000000000 0.000423529 7 1 -0.000056269 0.000000000 0.000002268 8 6 0.000142763 0.000000000 -0.000473083 9 1 -0.000000902 0.000000000 -0.000004131 10 1 0.000067454 0.000000000 0.000051139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473555 RMS 0.000189174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000468068 RMS 0.000129703 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 0.2498262E-05 0.4246343E-05 0.5883326 Update second derivatives using D2CorL and points 5 6 Trust test= 5.09D-01 RLast= 5.96D-03 DXMaxT set to 4.24D-01 RFO step: Lambda= 1.23255873D-08. Quartic linear search produced a step of -0.32951. Iteration 1 RMS(Cart)= 0.00027852 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07430 0.00000 -0.00014 0.00005 -0.00009 2.07421 R2 2.07419 0.00007 0.00016 0.00000 0.00016 2.07435 R3 2.52225 0.00047 0.00056 0.00010 0.00065 2.52291 R4 2.08872 -0.00002 0.00000 -0.00008 -0.00008 2.08863 R5 2.73949 -0.00017 -0.00047 0.00009 -0.00038 2.73911 R6 2.08872 -0.00002 0.00000 -0.00008 -0.00008 2.08863 R7 2.52225 0.00047 0.00056 0.00010 0.00065 2.52291 R8 2.07430 0.00000 -0.00014 0.00005 -0.00009 2.07421 R9 2.07419 0.00007 0.00016 0.00000 0.00016 2.07435 A1 2.00573 0.00003 0.00085 -0.00030 0.00055 2.00628 A2 2.14906 0.00003 -0.00004 0.00015 0.00011 2.14917 A3 2.12840 -0.00006 -0.00081 0.00015 -0.00066 2.12773 A4 2.09103 0.00007 0.00021 0.00007 0.00028 2.09131 A5 2.19329 -0.00003 -0.00014 -0.00002 -0.00015 2.19313 A6 1.99887 -0.00004 -0.00007 -0.00005 -0.00013 1.99874 A7 1.99887 -0.00004 -0.00007 -0.00005 -0.00013 1.99874 A8 2.19329 -0.00003 -0.00014 -0.00002 -0.00015 2.19313 A9 2.09103 0.00007 0.00021 0.00007 0.00028 2.09131 A10 2.14906 0.00003 -0.00004 0.00015 0.00011 2.14917 A11 2.12840 -0.00006 -0.00081 0.00015 -0.00066 2.12773 A12 2.00573 0.00003 0.00085 -0.00030 0.00055 2.00628 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 0.000468 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.000547 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-4.456416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.283850 0.404486 -1.150657 2 1 0 -3.885147 0.404486 -2.173310 3 1 0 -5.379319 0.404486 -1.080734 4 6 0 -3.507391 0.404486 -0.064603 5 1 0 -3.967740 0.404486 0.940222 6 6 0 -2.057918 0.404486 -0.062199 7 1 0 -1.600905 0.404486 0.944148 8 6 0 -1.277861 0.404486 -1.145671 9 1 0 -1.673169 0.404486 -2.169641 10 1 0 -0.182629 0.404486 -1.072114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097626 0.000000 3 H 1.097699 1.851020 0.000000 4 C 1.335066 2.142275 2.129939 0.000000 5 H 2.114639 3.114627 2.465120 1.105258 0.000000 6 C 2.477804 2.792052 3.474064 1.449475 2.156912 7 H 3.403880 3.864751 4.286789 2.156912 2.366839 8 C 3.005993 2.802495 4.101973 2.477804 3.403880 9 H 2.802495 2.211981 3.862806 2.792052 3.864751 10 H 4.101973 3.862806 5.196697 3.474064 4.286789 6 7 8 9 10 6 C 0.000000 7 H 1.105258 0.000000 8 C 1.335066 2.114639 0.000000 9 H 2.142275 3.114627 1.097626 0.000000 10 H 2.129939 2.465120 1.097699 1.851020 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.502996 -0.509824 2 1 0 0.000000 1.105990 -1.533137 3 1 0 0.000000 2.598349 -0.438084 4 6 0 0.000000 0.724737 0.574940 5 1 0 0.000000 1.183419 1.580527 6 6 0 0.000000 -0.724737 0.574940 7 1 0 0.000000 -1.183419 1.580527 8 6 0 0.000000 -1.502996 -0.509824 9 1 0 0.000000 -1.105990 -1.533137 10 1 0 0.000000 -2.598349 -0.438084 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7802144 5.8957804 4.5927277 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 56.8694541813 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) 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= 5.019747 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= 0.109D-02 DiagD=F ESCF= 1.320005 Diff=-0.292D-01 RMSDP= 0.203D-03. It= 5 PL= 0.468D-03 DiagD=F ESCF= 1.327953 Diff= 0.795D-02 RMSDP= 0.806D-04. It= 6 PL= 0.202D-03 DiagD=F ESCF= 1.327933 Diff=-0.204D-04 RMSDP= 0.602D-04. It= 7 PL= 0.152D-04 DiagD=F ESCF= 1.327925 Diff=-0.776D-05 RMSDP= 0.349D-05. It= 8 PL= 0.652D-05 DiagD=F ESCF= 1.327928 Diff= 0.328D-05 RMSDP= 0.152D-05. It= 9 PL= 0.284D-05 DiagD=F ESCF= 1.327928 Diff=-0.646D-08 RMSDP= 0.133D-05. It= 10 PL= 0.317D-06 DiagD=F ESCF= 1.327928 Diff=-0.323D-08 RMSDP= 0.634D-07. Energy= 0.048801423097 NIter= 11. Dipole moment= 0.000000 0.000000 -0.016319 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019734 0.000000000 -0.000003866 2 1 -0.000005755 0.000000000 0.000000833 3 1 -0.000005971 0.000000000 -0.000000308 4 6 -0.000014652 0.000000000 0.000008842 5 1 0.000003936 0.000000000 -0.000005505 6 6 0.000014623 0.000000000 0.000008891 7 1 -0.000003917 0.000000000 -0.000005518 8 6 -0.000019721 0.000000000 -0.000003932 9 1 0.000005753 0.000000000 0.000000852 10 1 0.000005972 0.000000000 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019734 RMS 0.000007360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007284 RMS 0.000004025 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 -0.4571384E-08 0.3819318E-07 0.1196911 Update second derivatives using D2CorL and points 6 7 Trust test= 1.01D+00 RLast= 1.69D-03 DXMaxT set to 4.24D-01 RFO step: Lambda= 4.00595760D-10. Quartic linear search produced a step of 0.00560. Iteration 1 RMS(Cart)= 0.00002969 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 2.00628 0.00000 0.00000 -0.00003 -0.00003 2.00626 A2 2.14917 0.00001 0.00000 0.00004 0.00004 2.14921 A3 2.12773 0.00000 0.00000 -0.00001 -0.00002 2.12772 A4 2.09131 0.00000 0.00000 0.00002 0.00003 2.09134 A5 2.19313 -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 -0.00004 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 -0.00002 2.12772 A12 2.00628 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 0.000066 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.110940D-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) 114.9516 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1383 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9101 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8233 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6574 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5193 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5193 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6574 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8233 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1383 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9101 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9516 -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 -4.283850 0.404486 -1.150657 2 1 0 -3.885147 0.404486 -2.173310 3 1 0 -5.379319 0.404486 -1.080734 4 6 0 -3.507391 0.404486 -0.064603 5 1 0 -3.967740 0.404486 0.940222 6 6 0 -2.057918 0.404486 -0.062199 7 1 0 -1.600905 0.404486 0.944148 8 6 0 -1.277861 0.404486 -1.145671 9 1 0 -1.673169 0.404486 -2.169641 10 1 0 -0.182629 0.404486 -1.072114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097626 0.000000 3 H 1.097699 1.851020 0.000000 4 C 1.335066 2.142275 2.129939 0.000000 5 H 2.114639 3.114627 2.465120 1.105258 0.000000 6 C 2.477804 2.792052 3.474064 1.449475 2.156912 7 H 3.403880 3.864751 4.286789 2.156912 2.366839 8 C 3.005993 2.802495 4.101973 2.477804 3.403880 9 H 2.802495 2.211981 3.862806 2.792052 3.864751 10 H 4.101973 3.862806 5.196697 3.474064 4.286789 6 7 8 9 10 6 C 0.000000 7 H 1.105258 0.000000 8 C 1.335066 2.114639 0.000000 9 H 2.142275 3.114627 1.097626 0.000000 10 H 2.129939 2.465120 1.097699 1.851020 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.502996 -0.509824 2 1 0 0.000000 1.105990 -1.533137 3 1 0 0.000000 2.598349 -0.438084 4 6 0 0.000000 0.724737 0.574940 5 1 0 0.000000 1.183419 1.580527 6 6 0 0.000000 -0.724737 0.574940 7 1 0 0.000000 -1.183419 1.580527 8 6 0 0.000000 -1.502996 -0.509824 9 1 0 0.000000 -1.105990 -1.533137 10 1 0 0.000000 -2.598349 -0.438084 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7802144 5.8957804 4.5927277 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. 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 -0.016668 5 H 0.000000 6 C -0.016668 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|23-Mar-2011|0||# opt freq am1 g eom=connectivity||BUTADIENE_OPTFREQ1||0,1|C,-4.2838495746,0.40448551,- 1.1506572523|H,-3.8851465715,0.40448551,-2.1733098444|H,-5.3793193867, 0.40448551,-1.0807341092|C,-3.5073909617,0.40448551,-0.0646031476|H,-3 .9677404572,0.40448551,0.9402216105|C,-2.0579182918,0.40448551,-0.0621 987863|H,-1.6009048939,0.40448551,0.9441476782|C,-1.2778609046,0.40448 551,-1.1456709679|H,-1.6731690043,0.40448551,-2.1696406525|H,-0.182629 095,0.40448551,-1.0721139251||Version=IA32W-G03RevE.01|State=1-A1|HF=0 .0488014|RMSD=0.000e+000|RMSF=7.360e-006|Thermal=0.|Dipole=0.0000271,0 .,-0.0163188|PG=C02V [SGV(C4H6)]||@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 12:33:45 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; ------------------ BUTADIENE_OPTFREQ1 ------------------ Redundant internal coordinates taken from checkpoint file: BUTADIENE_OPTFREQ1.chk Charge = 0 Multiplicity = 1 C,0,-4.2838495746,0.40448551,-1.1506572523 H,0,-3.8851465715,0.40448551,-2.1733098444 H,0,-5.3793193867,0.40448551,-1.0807341092 C,0,-3.5073909617,0.40448551,-0.0646031476 H,0,-3.9677404572,0.40448551,0.9402216105 C,0,-2.0579182918,0.40448551,-0.0621987863 H,0,-1.6009048939,0.40448551,0.9441476782 C,0,-1.2778609046,0.40448551,-1.1456709679 H,0,-1.6731690043,0.40448551,-2.1696406525 H,0,-0.182629095,0.40448551,-1.0721139251 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0977 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3351 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.1053 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4495 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1053 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3351 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0976 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.9516 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.1383 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.9101 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.8233 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.6574 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.5193 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.5193 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.6574 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.8233 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.1383 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 121.9101 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.9516 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) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D6 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D7 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D8 D(4,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D9 D(7,6,8,9) 180.0 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 -4.283850 0.404486 -1.150657 2 1 0 -3.885147 0.404486 -2.173310 3 1 0 -5.379319 0.404486 -1.080734 4 6 0 -3.507391 0.404486 -0.064603 5 1 0 -3.967740 0.404486 0.940222 6 6 0 -2.057918 0.404486 -0.062199 7 1 0 -1.600905 0.404486 0.944148 8 6 0 -1.277861 0.404486 -1.145671 9 1 0 -1.673169 0.404486 -2.169641 10 1 0 -0.182629 0.404486 -1.072114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097626 0.000000 3 H 1.097699 1.851020 0.000000 4 C 1.335066 2.142275 2.129939 0.000000 5 H 2.114639 3.114627 2.465120 1.105258 0.000000 6 C 2.477804 2.792052 3.474064 1.449475 2.156912 7 H 3.403880 3.864751 4.286789 2.156912 2.366839 8 C 3.005993 2.802495 4.101973 2.477804 3.403880 9 H 2.802495 2.211981 3.862806 2.792052 3.864751 10 H 4.101973 3.862806 5.196697 3.474064 4.286789 6 7 8 9 10 6 C 0.000000 7 H 1.105258 0.000000 8 C 1.335066 2.114639 0.000000 9 H 2.142275 3.114627 1.097626 0.000000 10 H 2.129939 2.465120 1.097699 1.851020 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.502996 -0.509824 2 1 0 0.000000 1.105990 -1.533137 3 1 0 0.000000 2.598349 -0.438084 4 6 0 0.000000 0.724737 0.574940 5 1 0 0.000000 1.183419 1.580527 6 6 0 0.000000 -0.724737 0.574940 7 1 0 0.000000 -1.183419 1.580527 8 6 0 0.000000 -1.502996 -0.509824 9 1 0 0.000000 -1.105990 -1.533137 10 1 0 0.000000 -2.598349 -0.438084 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7802144 5.8957804 4.5927277 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 56.8694541813 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: BUTADIENE_OPTFREQ1.chk Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) 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= 5.019172 Diff= 0.683D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.584863 Diff=-0.343D+01 RMSDP= 0.726D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.349234 Diff=-0.236D+00 RMSDP= 0.299D-02. It= 4 PL= 0.109D-02 DiagD=F ESCF= 1.320007 Diff=-0.292D-01 RMSDP= 0.203D-03. It= 5 PL= 0.467D-03 DiagD=F ESCF= 1.327953 Diff= 0.795D-02 RMSDP= 0.807D-04. It= 6 PL= 0.201D-03 DiagD=F ESCF= 1.327933 Diff=-0.204D-04 RMSDP= 0.603D-04. It= 7 PL= 0.152D-04 DiagD=F ESCF= 1.327925 Diff=-0.778D-05 RMSDP= 0.350D-05. It= 8 PL= 0.651D-05 DiagD=F ESCF= 1.327928 Diff= 0.328D-05 RMSDP= 0.153D-05. It= 9 PL= 0.283D-05 DiagD=F ESCF= 1.327928 Diff=-0.649D-08 RMSDP= 0.133D-05. It= 10 PL= 0.317D-06 DiagD=F ESCF= 1.327928 Diff=-0.325D-08 RMSDP= 0.634D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. Skip step-back as it is equivalent to step-up. 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. Skip step-back as it is equivalent to step-up. 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. Skip step-back as it is equivalent to step-up. 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. Skip step-back as it is equivalent to step-up. 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. Skip step-back as it is equivalent to step-up. 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. Maximum difference in off-diagonal FC elements: I= 24 J= 17 Difference= 7.1249898296D-05 Max difference between analytic and numerical forces: I= 17 Difference= 7.4597632111D-05 Energy= 0.048801423097 NIter= 11. Dipole moment= 0.000000 0.000000 -0.016319 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. 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 -0.016668 5 H 0.000000 6 C -0.016668 7 H 0.000000 8 C 0.016668 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.194272 2 H 0.082122 3 H 0.104439 4 C -0.085608 5 H 0.093351 6 C -0.085608 7 H 0.093351 8 C -0.194272 9 H 0.082122 10 H 0.104439 Sum of APT charges= 0.00006 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007712 2 H 0.000000 3 H 0.000000 4 C 0.007743 5 H 0.000000 6 C 0.007743 7 H 0.000000 8 C -0.007712 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00006 Full mass-weighted force constant matrix: Low frequencies --- -36.9902 -8.0319 -0.0182 -0.0071 0.0664 5.1441 Low frequencies --- 10.1082 312.4309 485.5450 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.3379166 0.2426671 0.2085684 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 A2 A1 B1 Frequencies -- -36.9819 312.4309 485.5449 Red. masses -- 1.4873 2.6022 1.1394 Frc consts -- 0.0012 0.1497 0.1583 IR Inten -- 0.0000 0.0338 7.9334 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.24 0.08 0.04 0.00 0.00 2 1 0.47 0.00 0.00 0.00 0.48 -0.02 -0.38 0.00 0.00 3 1 -0.12 0.00 0.00 0.00 0.22 0.36 0.55 0.00 0.00 4 6 -0.12 0.00 0.00 0.00 0.00 -0.10 -0.07 0.00 0.00 5 1 -0.49 0.00 0.00 0.00 -0.12 -0.04 0.22 0.00 0.00 6 6 0.12 0.00 0.00 0.00 0.00 -0.10 -0.07 0.00 0.00 7 1 0.49 0.00 0.00 0.00 0.12 -0.04 0.22 0.00 0.00 8 6 -0.08 0.00 0.00 0.00 -0.24 0.08 0.04 0.00 0.00 9 1 -0.47 0.00 0.00 0.00 -0.48 -0.02 -0.38 0.00 0.00 10 1 0.12 0.00 0.00 0.00 -0.22 0.36 0.55 0.00 0.00 4 5 6 B2 A2 B1 Frequencies -- 587.7049 695.6405 942.7919 Red. masses -- 2.1430 1.3095 1.1496 Frc consts -- 0.4361 0.3733 0.6021 IR Inten -- 0.2946 0.0000 39.9585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.05 -0.01 0.00 0.00 -0.02 0.00 0.00 2 1 0.00 -0.48 0.20 0.39 0.00 0.00 -0.27 0.00 0.00 3 1 0.00 -0.06 -0.36 -0.56 0.00 0.00 0.19 0.00 0.00 4 6 0.00 0.11 0.18 0.12 0.00 0.00 0.08 0.00 0.00 5 1 0.00 0.02 0.20 0.14 0.00 0.00 -0.62 0.00 0.00 6 6 0.00 0.11 -0.18 -0.12 0.00 0.00 0.08 0.00 0.00 7 1 0.00 0.02 -0.20 -0.14 0.00 0.00 -0.62 0.00 0.00 8 6 0.00 -0.07 -0.05 0.01 0.00 0.00 -0.02 0.00 0.00 9 1 0.00 -0.48 -0.20 -0.39 0.00 0.00 -0.27 0.00 0.00 10 1 0.00 -0.06 0.36 0.56 0.00 0.00 0.19 0.00 0.00 7 8 9 A1 A2 A2 Frequencies -- 958.8592 997.6646 1051.2622 Red. masses -- 1.3900 1.4270 1.3833 Frc consts -- 0.7530 0.8369 0.9007 IR Inten -- 0.0231 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.02 -0.01 0.00 0.00 0.12 0.00 0.00 2 1 0.00 -0.36 0.18 -0.23 0.00 0.00 -0.50 0.00 0.00 3 1 0.00 0.13 -0.54 0.02 0.00 0.00 -0.48 0.00 0.00 4 6 0.00 0.06 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 5 1 0.00 -0.07 0.06 -0.65 0.00 0.00 0.02 0.00 0.00 6 6 0.00 -0.06 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 7 1 0.00 0.07 0.06 0.65 0.00 0.00 -0.02 0.00 0.00 8 6 0.00 -0.12 0.02 0.01 0.00 0.00 -0.12 0.00 0.00 9 1 0.00 0.36 0.18 0.23 0.00 0.00 0.50 0.00 0.00 10 1 0.00 -0.13 -0.54 -0.02 0.00 0.00 0.48 0.00 0.00 10 11 12 B1 B2 A1 Frequencies -- 1055.1302 1085.5424 1187.8092 Red. masses -- 1.3388 1.6554 1.4569 Frc consts -- 0.8782 1.1493 1.2111 IR Inten -- 91.9446 2.8781 0.0545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 0.00 -0.12 -0.03 0.00 0.04 -0.05 2 1 0.50 0.00 0.00 0.00 0.35 -0.19 0.00 0.21 -0.11 3 1 0.48 0.00 0.00 0.00 -0.13 0.48 0.00 0.05 -0.04 4 6 0.03 0.00 0.00 0.00 0.08 0.09 0.00 0.10 0.08 5 1 0.02 0.00 0.00 0.00 0.25 0.00 0.00 0.62 -0.17 6 6 0.03 0.00 0.00 0.00 0.08 -0.09 0.00 -0.10 0.08 7 1 0.02 0.00 0.00 0.00 0.25 0.00 0.00 -0.62 -0.17 8 6 -0.12 0.00 0.00 0.00 -0.12 0.03 0.00 -0.04 -0.05 9 1 0.50 0.00 0.00 0.00 0.35 0.19 0.00 -0.21 -0.11 10 1 0.48 0.00 0.00 0.00 -0.13 -0.48 0.00 -0.05 -0.04 13 14 15 B2 A1 B2 Frequencies -- 1289.1695 1357.4773 1401.8438 Red. masses -- 1.1414 1.4169 1.0915 Frc consts -- 1.1177 1.5384 1.2638 IR Inten -- 0.0499 0.0004 0.9395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 -0.01 -0.07 0.00 0.02 -0.03 2 1 0.00 -0.17 0.13 0.00 0.37 -0.21 0.00 -0.45 0.16 3 1 0.00 0.00 0.04 0.00 0.02 -0.14 0.00 -0.02 0.50 4 6 0.00 -0.04 -0.02 0.00 0.09 0.07 0.00 0.03 -0.04 5 1 0.00 0.60 -0.30 0.00 -0.44 0.31 0.00 -0.12 0.03 6 6 0.00 -0.04 0.02 0.00 -0.09 0.07 0.00 0.03 0.04 7 1 0.00 0.60 0.30 0.00 0.44 0.31 0.00 -0.12 -0.03 8 6 0.00 0.00 -0.07 0.00 0.01 -0.07 0.00 0.02 0.03 9 1 0.00 -0.17 -0.13 0.00 -0.37 -0.21 0.00 -0.45 -0.16 10 1 0.00 0.00 -0.04 0.00 -0.02 -0.14 0.00 -0.02 -0.50 16 17 18 A1 B2 A1 Frequencies -- 1451.4430 1836.4156 1867.0288 Red. masses -- 1.3881 7.6712 9.5409 Frc consts -- 1.7230 15.2424 19.5947 IR Inten -- 4.1942 0.9023 0.4520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.08 0.00 -0.22 0.30 0.00 0.22 -0.29 2 1 0.00 0.42 -0.12 0.00 0.16 0.17 0.00 -0.16 -0.16 3 1 0.00 0.01 -0.52 0.00 -0.20 -0.10 0.00 0.20 0.01 4 6 0.00 -0.10 -0.02 0.00 0.25 -0.33 0.00 -0.42 0.29 5 1 0.00 0.09 -0.09 0.00 -0.30 -0.06 0.00 0.01 0.15 6 6 0.00 0.10 -0.02 0.00 0.25 0.33 0.00 0.42 0.29 7 1 0.00 -0.09 -0.09 0.00 -0.30 0.06 0.00 -0.01 0.15 8 6 0.00 0.04 0.08 0.00 -0.22 -0.30 0.00 -0.22 -0.29 9 1 0.00 -0.42 -0.12 0.00 0.16 -0.17 0.00 0.16 -0.16 10 1 0.00 -0.01 -0.52 0.00 -0.20 0.10 0.00 -0.20 0.01 19 20 21 B2 A1 B2 Frequencies -- 3141.2323 3149.3590 3178.4559 Red. masses -- 1.0754 1.0806 1.1034 Frc consts -- 6.2521 6.3147 6.5677 IR Inten -- 0.1741 15.6804 9.2953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 0.05 0.04 2 1 0.00 0.06 0.17 0.00 -0.08 -0.22 0.00 -0.15 -0.44 3 1 0.00 0.13 0.00 0.00 -0.20 0.00 0.00 -0.47 -0.01 4 6 0.00 0.02 0.05 0.00 -0.02 -0.05 0.00 0.01 0.02 5 1 0.00 -0.27 -0.61 0.00 0.26 0.57 0.00 -0.09 -0.21 6 6 0.00 0.02 -0.05 0.00 0.02 -0.05 0.00 0.01 -0.02 7 1 0.00 -0.27 0.61 0.00 -0.26 0.57 0.00 -0.09 0.21 8 6 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 0.05 -0.04 9 1 0.00 0.06 -0.17 0.00 0.08 -0.22 0.00 -0.15 0.44 10 1 0.00 0.13 0.00 0.00 0.20 0.00 0.00 -0.47 0.01 22 23 24 A1 B2 A1 Frequencies -- 3180.3561 3214.4719 3216.0485 Red. masses -- 1.1040 1.0541 1.0532 Frc consts -- 6.5791 6.4173 6.4183 IR Inten -- 19.3967 41.4205 17.7987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.04 0.00 0.03 -0.04 0.00 -0.03 0.04 2 1 0.00 0.15 0.43 0.00 0.19 0.45 0.00 -0.19 -0.45 3 1 0.00 0.44 0.01 0.00 -0.50 -0.04 0.00 0.51 0.04 4 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.13 0.29 0.00 0.01 0.03 0.00 -0.01 -0.02 6 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.13 0.29 0.00 0.01 -0.03 0.00 0.01 -0.02 8 6 0.00 0.05 -0.04 0.00 0.03 0.04 0.00 0.03 0.04 9 1 0.00 -0.15 0.43 0.00 0.19 -0.45 0.00 0.19 -0.45 10 1 0.00 -0.44 0.01 0.00 -0.50 0.04 0.00 -0.51 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 86.84902 306.10726 392.95628 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.99729 0.28295 0.22042 Rotational constants (GHZ): 20.78021 5.89578 4.59273 1 imaginary frequencies ignored. Zero-point vibrational energy 225159.2 (Joules/Mol) 53.81435 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 449.52 698.59 845.58 1000.87 1356.47 (Kelvin) 1379.58 1435.42 1512.53 1518.10 1561.85 1708.99 1854.83 1953.10 2016.94 2088.30 2642.19 2686.23 4519.53 4531.22 4573.08 4575.82 4624.90 4627.17 Zero-point correction= 0.085759 (Hartree/Particle) Thermal correction to Energy= 0.089779 Thermal correction to Enthalpy= 0.090723 Thermal correction to Gibbs Free Energy= 0.060378 Sum of electronic and zero-point Energies= 0.134560 Sum of electronic and thermal Energies= 0.138580 Sum of electronic and thermal Enthalpies= 0.139524 Sum of electronic and thermal Free Energies= 0.109180 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.337 13.700 63.866 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.484 Vibrational 54.559 7.739 3.498 Vibration 1 0.701 1.650 1.349 Vibration 2 0.842 1.282 0.695 Vibration 3 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.169051D-27 -27.771981 -63.947350 Total V=0 0.472240D+12 11.674163 26.880753 Vib (Bot) 0.591697D-39 -39.227901 -90.325580 Vib (Bot) 1 0.604375D+00 -0.218694 -0.503561 Vib (Bot) 2 0.342809D+00 -0.464947 -1.070581 Vib (Bot) 3 0.257280D+00 -0.589594 -1.357590 Vib (V=0) 0.165289D+01 0.218243 0.502523 Vib (V=0) 1 0.128439D+01 0.108697 0.250285 Vib (V=0) 2 0.110623D+01 0.043847 0.100960 Vib (V=0) 3 0.106231D+01 0.026251 0.060446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.182940D+05 4.262308 9.814326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019735 0.000000000 -0.000003866 2 1 -0.000005756 0.000000000 0.000000833 3 1 -0.000005971 0.000000000 -0.000000308 4 6 -0.000014652 0.000000000 0.000008843 5 1 0.000003936 0.000000000 -0.000005505 6 6 0.000014622 0.000000000 0.000008892 7 1 -0.000003917 0.000000000 -0.000005518 8 6 -0.000019721 0.000000000 -0.000003932 9 1 0.000005753 0.000000000 0.000000852 10 1 0.000005972 0.000000000 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019735 RMS 0.000007360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007285 RMS 0.000004026 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 --- -0.00026 0.02305 0.02561 0.03146 0.04579 Eigenvalues --- 0.09198 0.09809 0.10008 0.11303 0.11706 Eigenvalues --- 0.12306 0.12544 0.13229 0.15946 0.20748 Eigenvalues --- 0.35397 0.35416 0.35900 0.36025 0.37615 Eigenvalues --- 0.37631 0.52736 0.81883 0.841831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000257 Eigenvector: 1 R1 0.00000 R2 0.00000 R3 0.00000 R4 0.00000 R5 0.00000 R6 0.00000 R7 0.00000 R8 0.00000 R9 0.00000 A1 0.00000 A2 0.00000 A3 0.00000 A4 0.00000 A5 0.00000 A6 0.00000 A7 0.00000 A8 0.00000 A9 0.00000 A10 0.00000 A11 0.00000 A12 0.00000 D1 0.02472 D2 0.00415 D3 0.01267 D4 0.57581 D5 0.59796 D6 0.55619 D7 0.00255 D8 -0.00902 D9 0.02578 Angle between quadratic step and forces= 22.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003326 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 0.00000 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 0.00002 2.73913 R6 2.08863 -0.00001 0.00000 -0.00002 -0.00002 2.08861 R7 2.52291 0.00000 0.00000 0.00000 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 2.00628 0.00000 0.00000 -0.00004 -0.00004 2.00624 A2 2.14917 0.00001 0.00000 0.00006 0.00006 2.14923 A3 2.12773 0.00000 0.00000 -0.00002 -0.00002 2.12771 A4 2.09131 0.00000 0.00000 0.00003 0.00003 2.09134 A5 2.19313 -0.00001 0.00000 -0.00004 -0.00004 2.19309 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 -0.00004 -0.00004 2.19309 A9 2.09131 0.00000 0.00000 0.00003 0.00003 2.09134 A10 2.14917 0.00001 0.00000 0.00006 0.00006 2.14923 A11 2.12773 0.00000 0.00000 -0.00002 -0.00002 2.12771 A12 2.00628 0.00000 0.00000 -0.00004 -0.00004 2.00624 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 0.000079 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-1.507221D-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) 114.9516 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1383 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9101 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8233 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6574 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5193 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5193 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6574 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8233 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1383 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9101 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9516 -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 1|1|UNPC-UNK|Freq|RAM1|ZDO|C4H6|PCUSER|23-Mar-2011|0||#N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq||BUTADIENE_OPTFREQ1||0,1|C ,-4.2838495746,0.40448551,-1.1506572523|H,-3.8851465715,0.40448551,-2. 1733098444|H,-5.3793193867,0.40448551,-1.0807341092|C,-3.5073909617,0. 40448551,-0.0646031476|H,-3.9677404572,0.40448551,0.9402216105|C,-2.05 79182918,0.40448551,-0.0621987863|H,-1.6009048939,0.40448551,0.9441476 782|C,-1.2778609046,0.40448551,-1.1456709679|H,-1.6731690043,0.4044855 1,-2.1696406525|H,-0.182629095,0.40448551,-1.0721139251||Version=IA32W -G03RevE.01|State=1-A1|HF=0.0488014|RMSD=0.000e+000|RMSF=7.360e-006|Ze roPoint=0.0857586|Thermal=0.0897786|Dipole=0.0000271,0.,-0.0163188|Dip oleDeriv=-0.1740717,0.,-0.0105477,0.,-0.2941204,0.,-0.0138078,0.,-0.11 46245,-0.0031073,0.,-0.0164696,0.,0.1531873,0.,0.0590789,0.,0.0962847, 0.1447209,0.,0.0351233,0.,0.1408718,0.,-0.0122352,0.,0.0277231,0.00868 72,0.,-0.0621606,0.,-0.1415071,0.,-0.1152332,0.,-0.1240035,0.0241768,0 .,-0.0497111,0.,0.1415073,0.,-0.0053481,0.,0.1143685,0.0080972,0.,0.06 25989,0.,-0.1415071,0.,0.1156714,0.,-0.1234136,0.0239951,0.,0.0494112, 0.,0.1415073,0.,0.0050483,0.,0.1145501,-0.1741519,0.,0.0103502,0.,-0.2 941204,0.,0.0136103,0.,-0.1145443,-0.0029648,0.,0.0161404,0.,0.1531873 ,0.,-0.0594082,0.,0.0961422,0.1447955,0.,-0.0347349,0.,0.1408718,0.,0. 0126236,0.,0.0276485|PG=C02V [SGV(C4H6)]|NImag=1||0.71310340,0.,0.1316 4002,0.18966147,0.,0.82618337,-0.07695544,0.,0.09708335,0.08931545,0., -0.04402557,0.,0.,0.02256406,0.09358825,0.,-0.27847192,-0.10248990,0., 0.32467651,-0.31575938,0.,0.01809904,-0.01665268,0.,0.00896262,0.36285 677,0.,-0.04189880,0.,0.,0.00876067,0.,0.,0.02252905,0.02281140,0.,-0. 04058596,0.02589265,0.,-0.00562770,-0.01535498,0.,0.05088369,-0.264918 23,0.,-0.26106173,0.00781108,0.,0.00237051,-0.02995496,0.,-0.03099726, 0.80369217,0.,-0.05973022,0.,0.,0.00760910,0.,0.,0.00573135,0.,0.,0.14 485296,-0.27032844,0.,-0.46208345,-0.01884408,0.,-0.03938549,-0.009349 87,0.,-0.00196373,0.17788317,0.,0.83887374,0.00745021,0.,-0.01572218,- 0.00127892,0.,-0.00158214,0.00015186,0.,-0.00069464,-0.08291500,0.,0.1 0115353,0.10918893,0.,0.00704361,0.,0.,0.00917346,0.,0.,-0.00391254,0. ,0.,-0.04458063,0.,0.,0.02362251,0.00262019,0.,-0.04154881,-0.00168035 ,0.,-0.00138674,-0.00053019,0.,-0.00016406,0.10060641,0.,-0.25747322,- 0.11135740,0.,0.30360987,-0.05781518,0.,-0.03330849,0.00022278,0.,-0.0 0028545,-0.00051039,0.,-0.00116125,-0.34804356,0.,0.01136021,-0.027463 49,0.,0.01101344,0.80487283,0.,0.00578780,0.,0.,-0.00479040,0.,0.,0.00 985898,0.,0.,-0.07274628,0.,0.,0.00800549,0.,0.,0.14485296,-0.03488134 ,0.,0.00016001,-0.00000621,0.,-0.00014953,-0.00181416,0.,-0.00257962,- 0.01227709,0.,-0.07167186,0.02831315,0.,-0.00383338,-0.17799597,0.,0.8 3769309,-0.00356686,0.,0.00090304,0.00009113,0.,0.00012309,-0.00033696 ,0.,-0.00061861,-0.02733276,0.,-0.02839111,-0.00132242,0.,-0.00031715, -0.08224757,0.,-0.10057221,0.10845221,0.,0.00087936,0.,0.,0.00014408,0 .,0.,-0.00045051,0.,0.,0.00800549,0.,0.,0.00007702,0.,0.,-0.04458063,0 .,0.,0.02362251,0.00029533,0.,0.00030865,0.00004604,0.,-0.00002197,-0. 00000023,0.,0.00005864,-0.01109140,0.,-0.00396411,0.00031125,0.,0.0004 5511,-0.10002509,0.,-0.25814065,0.11070995,0.,0.30434659,-0.00091633,0 .,0.00366451,-0.00080571,0.,-0.00006907,0.00018248,0.,0.00017889,-0.05 804077,0.,0.03468825,-0.00356284,0.,-0.00030817,-0.26668330,0.,0.27097 670,0.00740620,0.,-0.00245778,0.71436306,0.,0.00052426,0.,0.,0.0000729 6,0.,0.,-0.00029688,0.,0.,0.00578780,0.,0.,0.00087936,0.,0.,-0.0597302 2,0.,0.,0.00704361,0.,0.,0.13164002,-0.00365383,0.,-0.00413549,-0.0006 0806,0.,0.00019694,-0.00007368,0.,-0.00002846,0.03311541,0.,0.00038560 ,-0.00091588,0.,0.00030463,0.26170999,0.,-0.46031837,0.01588460,0.,-0. 04150480,-0.19003244,0.,0.82492370,-0.00080795,0.,0.00060473,-0.001863 75,0.,-0.00051199,0.00011690,0.,-0.00010118,0.00022181,0.,0.00000744,0 .00009169,0.,-0.00004566,0.00775591,0.,0.01900047,-0.00128975,0.,0.001 68068,-0.07632510,0.,-0.09641272,0.08863802,0.,0.00007296,0.,0.,0.0001 1089,0.,0.,0.00038262,0.,0.,-0.00479040,0.,0.,0.00014408,0.,0.,0.00760 910,0.,0.,0.00917346,0.,0.,-0.04402557,0.,0.,0.02256406,0.00006574,0., 0.00019917,0.00050508,0.,0.00021946,0.00010678,0.,-0.00004779,0.000286 68,0.,-0.00014856,-0.00012271,0.,-0.00002253,-0.00221411,0.,-0.0393303 2,0.00158246,0.,-0.00137591,-0.09291761,0.,-0.27910226,0.10170682,0.,0 .32535394,0.00018283,0.,0.00007438,0.00011692,0.,-0.00010623,-0.000092 09,0.,0.00004556,-0.00052028,0.,0.00182099,-0.00033901,0.,-0.00000109, -0.03008851,0.,0.00925657,0.00014779,0.,0.00053122,-0.31562063,0.,-0.0 1901149,-0.01653692,0.,-0.00899881,0.36275145,0.,-0.00029688,0.,0.,0.0 0038262,0.,0.,-0.00070232,0.,0.,0.00985898,0.,0.,-0.00045051,0.,0.,0.0 0573135,0.,0.,-0.00391254,0.,0.,-0.04189880,0.,0.,0.00876067,0.,0.,0.0 2252905,-0.00017819,0.,-0.00002881,0.00010173,0.,-0.00004781,-0.000046 05,0.,0.00005574,0.00116808,0.,-0.00256972,0.00061730,0.,0.00006069,0. 03090395,0.,-0.00183019,0.00069567,0.,-0.00016000,-0.02372385,0.,-0.04 072471,-0.02592884,0.,-0.00574346,0.01638963,0.,0.05098901||-0.0000197 4,0.,0.00000387,0.00000576,0.,-0.00000083,0.00000597,0.,0.00000031,0.0 0001465,0.,-0.00000884,-0.00000394,0.,0.00000551,-0.00001462,0.,-0.000 00889,0.00000392,0.,0.00000552,0.00001972,0.,0.00000393,-0.00000575,0. ,-0.00000085,-0.00000597,0.,0.00000029|||@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 12:33:47 2011.