Entering Link 1 = C:\G09W\l1.exe PID= 4500. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 13-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\jm3109\compmod3\DA\butadiene4.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.21005 1.16438 0. H -2.28005 1.16438 0. C -0.53477 2.33936 0. H -1.06794 3.26707 0. H 0.53523 2.33936 0. C -0.44269 -0.17082 0. C 1.09731 -0.17082 0. H 1.63048 -1.09852 0. H -0.97585 -1.09852 0. H 1.63598 0.7537 0. 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,9) 1.07 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(1,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(1,6,9) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,9) 119.8865 estimate D2E/DX2 ! ! A10 A(6,7,8) 119.8865 estimate D2E/DX2 ! ! A11 A(6,7,10) 120.2269 estimate D2E/DX2 ! ! A12 A(8,7,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,6,9) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,6,9) 180.0 estimate D2E/DX2 ! ! D9 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D10 D(1,6,7,10) 0.0 estimate D2E/DX2 ! ! D11 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D12 D(9,6,7,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210046 1.164384 0.000000 2 1 0 -2.280046 1.164384 0.000000 3 6 0 -0.534771 2.339361 0.000000 4 1 0 -1.067935 3.267066 0.000000 5 1 0 0.535229 2.339361 0.000000 6 6 0 -0.442688 -0.170818 0.000000 7 6 0 1.097312 -0.170818 0.000000 8 1 0 1.630475 -1.098523 0.000000 9 1 0 -0.975852 -1.098523 0.000000 10 1 0 1.635978 0.753703 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 H 2.103938 3.050630 1.070000 1.852234 0.000000 6 C 1.540000 2.271265 2.511867 3.494278 2.693941 7 C 2.665832 3.631708 2.994110 4.062922 2.572340 8 H 3.631708 4.518066 4.062922 5.132230 3.608131 9 H 2.274993 2.611832 3.466064 4.366560 3.755318 10 H 2.875501 3.937499 2.688208 3.691631 1.930275 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 2.271265 1.070000 0.000000 9 H 1.070000 2.271265 2.606327 0.000000 10 H 2.274993 1.070000 1.852234 3.201936 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026810 -0.145242 0.000000 2 1 0 -2.073695 0.075961 0.000000 3 6 0 -0.609029 -1.434438 0.000000 4 1 0 -1.322462 -2.231880 0.000000 5 1 0 0.437856 -1.655642 0.000000 6 6 0 0.000000 1.002478 0.000000 7 6 0 1.506732 0.684110 0.000000 8 1 0 2.220165 1.481552 0.000000 9 1 0 -0.329859 2.020364 0.000000 10 1 0 1.842633 -0.331799 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3107224 5.8245123 4.3581367 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.0492499769 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 14 Cut=1.00D-07 Err=2.30D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.104110652677 A.U. after 12 cycles Convg = 0.2848D-08 -V/T = 1.0079 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.27478 -1.07567 -0.88740 -0.72006 -0.60998 Alpha occ. eigenvalues -- -0.53700 -0.50525 -0.46240 -0.44659 -0.41339 Alpha occ. eigenvalues -- -0.32215 Alpha virt. eigenvalues -- 0.00360 0.06825 0.13617 0.15586 0.16140 Alpha virt. eigenvalues -- 0.17119 0.18553 0.18688 0.19739 0.20730 Alpha virt. eigenvalues -- 0.21516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136582 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872329 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.215537 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.886206 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.885257 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148129 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.224182 0.000000 0.000000 0.000000 8 H 0.000000 0.882549 0.000000 0.000000 9 H 0.000000 0.000000 0.866348 0.000000 10 H 0.000000 0.000000 0.000000 0.882882 Mulliken atomic charges: 1 1 C -0.136582 2 H 0.127671 3 C -0.215537 4 H 0.113794 5 H 0.114743 6 C -0.148129 7 C -0.224182 8 H 0.117451 9 H 0.133652 10 H 0.117118 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008911 3 C 0.013000 6 C -0.014477 7 C 0.010387 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0062 Y= 0.0011 Z= 0.0000 Tot= 0.0063 N-N= 6.904924997689D+01 E-N=-1.101269899731D+02 KE=-1.325394902091D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.073854462 -0.039399619 0.000000000 2 1 -0.018010969 -0.009064274 0.000000000 3 6 -0.024726023 -0.042978227 0.000000000 4 1 -0.005734155 0.018686929 0.000000000 5 1 0.018608720 0.008289479 0.000000000 6 6 0.146336688 0.075060236 0.000000000 7 6 -0.192832421 -0.000162244 0.000000000 8 1 0.002798776 -0.011747196 0.000000000 9 1 -0.005744767 -0.008372407 0.000000000 10 1 0.005449690 0.009687324 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.192832421 RMS 0.050091337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.184583955 RMS 0.035985725 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01459 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.53930 RFO step: Lambda=-1.08235515D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.05999968 RMS(Int)= 0.01194715 Iteration 2 RMS(Cart)= 0.01644553 RMS(Int)= 0.00003395 Iteration 3 RMS(Cart)= 0.00005018 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.29D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01801 0.00000 0.02143 0.02143 2.04343 R2 2.56096 -0.01978 0.00000 -0.01746 -0.01746 2.54350 R3 2.91018 -0.07781 0.00000 -0.11306 -0.11306 2.79712 R4 2.02201 0.01906 0.00000 0.02267 0.02267 2.04468 R5 2.02201 0.01861 0.00000 0.02214 0.02214 2.04414 R6 2.91018 -0.18458 0.00000 -0.26820 -0.26820 2.64198 R7 2.02201 0.01012 0.00000 0.01204 0.01204 2.03405 R8 2.02201 0.01158 0.00000 0.01377 0.01377 2.03578 R9 2.02201 0.01111 0.00000 0.01322 0.01322 2.03523 A1 2.09241 0.00148 0.00000 0.00615 0.00615 2.09857 A2 2.09241 -0.01685 0.00000 -0.03291 -0.03291 2.05951 A3 2.09836 0.01536 0.00000 0.02676 0.02676 2.12511 A4 2.09836 0.00026 0.00000 0.00056 0.00056 2.09892 A5 2.09241 0.00825 0.00000 0.01758 0.01758 2.10999 A6 2.09241 -0.00851 0.00000 -0.01814 -0.01814 2.07427 A7 2.09241 0.00925 0.00000 0.01611 0.01611 2.10852 A8 2.09836 -0.00544 0.00000 -0.00980 -0.00980 2.08856 A9 2.09241 -0.00381 0.00000 -0.00631 -0.00631 2.08610 A10 2.09241 -0.00451 0.00000 -0.00960 -0.00960 2.08281 A11 2.09836 0.00208 0.00000 0.00444 0.00444 2.10280 A12 2.09241 0.00242 0.00000 0.00516 0.00516 2.09758 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.184584 0.000450 NO RMS Force 0.035986 0.000300 NO Maximum Displacement 0.198014 0.001800 NO RMS Displacement 0.074217 0.001200 NO Predicted change in Energy=-4.905826D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139886 1.136409 0.000000 2 1 0 -2.220328 1.092384 0.000000 3 6 0 -0.509954 2.325860 0.000000 4 1 0 -1.080685 3.245090 0.000000 5 1 0 0.570290 2.382249 0.000000 6 6 0 -0.392333 -0.141116 0.000000 7 6 0 1.005694 -0.152709 0.000000 8 1 0 1.525691 -1.096189 0.000000 9 1 0 -0.930519 -1.073281 0.000000 10 1 0 1.559686 0.770879 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081338 0.000000 3 C 1.345960 2.108753 0.000000 4 H 2.109513 2.435760 1.081998 0.000000 5 H 2.115849 3.074296 1.081714 1.862851 0.000000 6 C 1.480170 2.205241 2.469778 3.455462 2.700743 7 C 2.503066 3.457958 2.905252 3.987232 2.572078 8 H 3.477038 4.338491 3.981742 5.063586 3.607260 9 H 2.219586 2.520657 3.425059 4.320981 3.767374 10 H 2.724206 3.793661 2.588701 3.618463 1.890877 6 7 8 9 10 6 C 0.000000 7 C 1.398075 0.000000 8 H 2.142657 1.077289 0.000000 9 H 1.076372 2.143916 2.456317 0.000000 10 H 2.154556 1.076996 1.867378 3.098717 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955674 -0.163796 0.000000 2 1 0 -2.012537 0.064967 0.000000 3 6 0 -0.539180 -1.443695 0.000000 4 1 0 -1.259176 -2.251361 0.000000 5 1 0 0.515366 -1.684604 0.000000 6 6 0 0.000000 0.966510 0.000000 7 6 0 1.379282 0.738046 0.000000 8 1 0 2.053457 1.578308 0.000000 9 1 0 -0.370256 1.977196 0.000000 10 1 0 1.766580 -0.266902 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9985969 6.1845502 4.6657305 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0819008013 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 3 Cut=1.00D-07 Err=5.12D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.584823257149E-01 A.U. after 11 cycles Convg = 0.1490D-08 -V/T = 1.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033662484 -0.014302874 0.000000000 2 1 -0.012704825 -0.004826587 0.000000000 3 6 -0.015868672 -0.021368499 0.000000000 4 1 -0.002033035 0.011094834 0.000000000 5 1 0.009422008 0.008288766 0.000000000 6 6 0.068051488 0.036808013 0.000000000 7 6 -0.090253026 -0.003394693 0.000000000 8 1 0.008900028 -0.008444329 0.000000000 9 1 -0.010491960 -0.009565003 0.000000000 10 1 0.011315510 0.005710371 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.090253026 RMS 0.023924382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.069984262 RMS 0.015292487 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.56D-02 DEPred=-4.91D-02 R= 9.30D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.30D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01486 Eigenvalues --- 0.02681 0.02681 0.15535 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16084 0.20339 0.22007 Eigenvalues --- 0.28447 0.35887 0.37107 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47402 0.54670 RFO step: Lambda=-8.63749825D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.40646. Iteration 1 RMS(Cart)= 0.13956864 RMS(Int)= 0.00660438 Iteration 2 RMS(Cart)= 0.00782219 RMS(Int)= 0.00002233 Iteration 3 RMS(Cart)= 0.00003288 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.78D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04343 0.01289 0.00871 0.02592 0.03463 2.07806 R2 2.54350 -0.00572 -0.00710 0.00047 -0.00663 2.53686 R3 2.79712 -0.02453 -0.04596 0.01208 -0.03388 2.76324 R4 2.04468 0.01050 0.00922 0.01585 0.02507 2.06975 R5 2.04414 0.00984 0.00900 0.01397 0.02297 2.06711 R6 2.64198 -0.06998 -0.10901 -0.02772 -0.13674 2.50524 R7 2.03405 0.01353 0.00489 0.03771 0.04261 2.07665 R8 2.03578 0.01169 0.00560 0.02920 0.03480 2.07058 R9 2.03523 0.01072 0.00537 0.02617 0.03154 2.06677 A1 2.09857 -0.00513 0.00250 -0.03526 -0.03276 2.06581 A2 2.05951 -0.01392 -0.01338 -0.04652 -0.05989 1.99961 A3 2.12511 0.01905 0.01088 0.08178 0.09265 2.21777 A4 2.09892 0.00032 0.00023 0.00175 0.00198 2.10090 A5 2.10999 0.00780 0.00715 0.03701 0.04416 2.15415 A6 2.07427 -0.00812 -0.00737 -0.03876 -0.04614 2.02814 A7 2.10852 0.01887 0.00655 0.09463 0.10118 2.20970 A8 2.08856 -0.01381 -0.00398 -0.08097 -0.08495 2.00361 A9 2.08610 -0.00506 -0.00257 -0.01367 -0.01623 2.06987 A10 2.08281 0.00046 -0.00390 0.01902 0.01512 2.09793 A11 2.10280 0.00666 0.00180 0.04834 0.05015 2.15294 A12 2.09758 -0.00711 0.00210 -0.06737 -0.06527 2.03231 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.069984 0.000450 NO RMS Force 0.015292 0.000300 NO Maximum Displacement 0.433722 0.001800 NO RMS Displacement 0.140985 0.001200 NO Predicted change in Energy=-1.297822D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066793 1.152585 0.000000 2 1 0 -2.159850 1.032240 0.000000 3 6 0 -0.562186 2.396588 0.000000 4 1 0 -1.229674 3.264956 0.000000 5 1 0 0.510311 2.611764 0.000000 6 6 0 -0.316918 -0.102739 0.000000 7 6 0 1.002119 -0.235662 0.000000 8 1 0 1.455597 -1.233120 0.000000 9 1 0 -0.936967 -1.010020 0.000000 10 1 0 1.692015 0.612982 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099662 0.000000 3 C 1.342450 2.100947 0.000000 4 H 2.118641 2.418728 1.095263 0.000000 5 H 2.148595 3.102363 1.093869 1.858549 0.000000 6 C 1.462242 2.164388 2.511333 3.489196 2.837751 7 C 2.491511 3.406703 3.061991 4.151532 2.889587 8 H 3.471893 4.266534 4.152858 5.238641 3.959381 9 H 2.166498 2.380392 3.427162 4.284984 3.900248 10 H 2.811085 3.874615 2.874487 3.945786 2.321972 6 7 8 9 10 6 C 0.000000 7 C 1.325717 0.000000 8 H 2.102278 1.095703 0.000000 9 H 1.098918 2.087986 2.402944 0.000000 10 H 2.132620 1.093688 1.861179 3.089609 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.918794 0.000000 2 1 0 -0.509995 1.893043 0.000000 3 6 0 1.342341 0.901666 0.000000 4 1 0 1.908140 1.839469 0.000000 5 1 0 1.933176 -0.018912 0.000000 6 6 0 -0.896213 -0.236608 0.000000 7 6 0 -0.539844 -1.513529 0.000000 8 1 0 -1.303783 -2.299000 0.000000 9 1 0 -1.966960 0.010619 0.000000 10 1 0 0.501716 -1.847156 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3593782 5.7113115 4.5063522 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.8652787463 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 7 Cut=1.00D-07 Err=4.49D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.496627531885E-01 A.U. after 13 cycles Convg = 0.2914D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011494147 0.000349646 0.000000000 2 1 -0.003571479 -0.002343197 0.000000000 3 6 -0.003546051 -0.014906001 0.000000000 4 1 0.000529217 0.002639665 0.000000000 5 1 0.001573257 0.000442363 0.000000000 6 6 -0.016176347 0.015657438 0.000000000 7 6 0.008461884 0.000112314 0.000000000 8 1 0.003926097 -0.000784613 0.000000000 9 1 -0.005105019 -0.002389469 0.000000000 10 1 0.002414292 0.001221854 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016176347 RMS 0.005855863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015184888 RMS 0.004882471 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.82D-03 DEPred=-1.30D-02 R= 6.80D-01 SS= 1.41D+00 RLast= 2.61D-01 DXNew= 8.4853D-01 7.8410D-01 Trust test= 6.80D-01 RLast= 2.61D-01 DXMaxT set to 7.84D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01499 Eigenvalues --- 0.02681 0.02681 0.14913 0.16000 0.16000 Eigenvalues --- 0.16000 0.16070 0.16167 0.21911 0.23005 Eigenvalues --- 0.30217 0.35317 0.37169 0.37230 0.37230 Eigenvalues --- 0.37230 0.37260 0.53685 0.66064 RFO step: Lambda=-2.05948687D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.09355. Iteration 1 RMS(Cart)= 0.04022631 RMS(Int)= 0.00033851 Iteration 2 RMS(Cart)= 0.00042730 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.72D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07806 0.00381 -0.00324 0.01539 0.01215 2.09021 R2 2.53686 -0.01150 0.00062 -0.02108 -0.02046 2.51640 R3 2.76324 -0.01518 0.00317 -0.06014 -0.05697 2.70627 R4 2.06975 0.00177 -0.00235 0.00915 0.00680 2.07655 R5 2.06711 0.00163 -0.00215 0.00848 0.00633 2.07344 R6 2.50524 0.01467 0.01279 0.00977 0.02256 2.52780 R7 2.07665 0.00485 -0.00399 0.01856 0.01457 2.09122 R8 2.07058 0.00234 -0.00326 0.01143 0.00817 2.07875 R9 2.06677 0.00247 -0.00295 0.01125 0.00830 2.07507 A1 2.06581 0.00528 0.00306 0.02088 0.02395 2.08975 A2 1.99961 0.00126 0.00560 -0.00909 -0.00349 1.99613 A3 2.21777 -0.00654 -0.00867 -0.01179 -0.02046 2.19731 A4 2.10090 0.00271 -0.00019 0.01554 0.01536 2.11625 A5 2.15415 -0.00123 -0.00413 0.00080 -0.00334 2.15081 A6 2.02814 -0.00148 0.00432 -0.01634 -0.01202 2.01612 A7 2.20970 -0.00437 -0.00947 -0.00254 -0.01201 2.19769 A8 2.00361 -0.00079 0.00795 -0.02028 -0.01233 1.99128 A9 2.06987 0.00516 0.00152 0.02282 0.02434 2.09421 A10 2.09793 0.00373 -0.00141 0.02206 0.02064 2.11857 A11 2.15294 -0.00072 -0.00469 0.00321 -0.00148 2.15146 A12 2.03231 -0.00300 0.00611 -0.02527 -0.01916 2.01315 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015185 0.000450 NO RMS Force 0.004882 0.000300 NO Maximum Displacement 0.110378 0.001800 NO RMS Displacement 0.040469 0.001200 NO Predicted change in Energy=-1.134451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073788 1.138387 0.000000 2 1 0 -2.172705 1.012603 0.000000 3 6 0 -0.549114 2.362290 0.000000 4 1 0 -1.187905 3.256408 0.000000 5 1 0 0.531340 2.553355 0.000000 6 6 0 -0.338361 -0.090452 0.000000 7 6 0 0.994164 -0.207483 0.000000 8 1 0 1.482694 -1.193080 0.000000 9 1 0 -0.973235 -0.996852 0.000000 10 1 0 1.674564 0.654398 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106093 0.000000 3 C 1.331624 2.111328 0.000000 4 H 2.121093 2.450407 1.098863 0.000000 5 H 2.139759 3.112198 1.097218 1.857441 0.000000 6 C 1.432095 2.140455 2.461780 3.452998 2.783180 7 C 2.467345 3.393769 2.997573 4.093894 2.799362 8 H 3.459962 4.269307 4.094985 5.189417 3.865339 9 H 2.137605 2.340222 3.385811 4.258674 3.855867 10 H 2.790641 3.863908 2.803861 3.868357 2.216528 6 7 8 9 10 6 C 0.000000 7 C 1.337655 0.000000 8 H 2.128857 1.100029 0.000000 9 H 1.106628 2.119850 2.463755 0.000000 10 H 2.146315 1.098081 1.857414 3.120490 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894377 -0.202889 0.000000 2 1 0 -1.966305 0.069896 0.000000 3 6 0 -0.539492 -1.486352 0.000000 4 1 0 -1.292990 -2.286190 0.000000 5 1 0 0.505341 -1.821332 0.000000 6 6 0 0.000000 0.915586 0.000000 7 6 0 1.336139 0.851907 0.000000 8 1 0 1.953080 1.762646 0.000000 9 1 0 -0.506882 1.899302 0.000000 10 1 0 1.894133 -0.093833 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8807660 5.9439473 4.6268592 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1126877560 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 16 Cut=1.00D-07 Err=4.49D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.491509925433E-01 A.U. after 13 cycles Convg = 0.3010D-08 -V/T = 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009804381 0.007596561 0.000000000 2 1 -0.000612859 0.000676747 0.000000000 3 6 0.000349849 0.006592208 0.000000000 4 1 0.001321923 0.000409829 0.000000000 5 1 0.000003089 0.000530693 0.000000000 6 6 0.009684585 -0.013791968 0.000000000 7 6 -0.001908200 -0.002258174 0.000000000 8 1 -0.000019292 0.001731186 0.000000000 9 1 0.001396123 -0.000828453 0.000000000 10 1 -0.000410838 -0.000658629 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013791968 RMS 0.004080153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018052185 RMS 0.003503568 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.12D-04 DEPred=-1.13D-03 R= 4.51D-01 Trust test= 4.51D-01 RLast= 8.85D-02 DXMaxT set to 7.84D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01518 Eigenvalues --- 0.02681 0.02681 0.13803 0.16000 0.16000 Eigenvalues --- 0.16038 0.16142 0.16312 0.21972 0.23472 Eigenvalues --- 0.33618 0.37151 0.37188 0.37230 0.37230 Eigenvalues --- 0.37231 0.44922 0.62444 0.67682 RFO step: Lambda=-2.26658522D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.35237. Iteration 1 RMS(Cart)= 0.00981075 RMS(Int)= 0.00001947 Iteration 2 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.94D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09021 0.00053 -0.00428 0.00565 0.00137 2.09158 R2 2.51640 0.00758 0.00721 -0.00049 0.00672 2.52313 R3 2.70627 0.01805 0.02007 0.01141 0.03149 2.73775 R4 2.07655 -0.00043 -0.00240 0.00203 -0.00037 2.07618 R5 2.07344 0.00010 -0.00223 0.00272 0.00049 2.07393 R6 2.52780 -0.00223 -0.00795 0.00332 -0.00463 2.52317 R7 2.09122 -0.00012 -0.00513 0.00527 0.00014 2.09136 R8 2.07875 -0.00156 -0.00288 0.00040 -0.00248 2.07627 R9 2.07507 -0.00077 -0.00293 0.00180 -0.00113 2.07395 A1 2.08975 -0.00117 -0.00844 0.00792 -0.00052 2.08923 A2 1.99613 0.00038 0.00123 0.00076 0.00198 1.99811 A3 2.19731 0.00078 0.00721 -0.00867 -0.00146 2.19584 A4 2.11625 0.00146 -0.00541 0.01246 0.00705 2.12331 A5 2.15081 -0.00019 0.00118 -0.00278 -0.00160 2.14921 A6 2.01612 -0.00127 0.00424 -0.00969 -0.00545 2.01067 A7 2.19769 0.00028 0.00423 -0.00670 -0.00247 2.19523 A8 1.99128 0.00155 0.00434 0.00203 0.00637 1.99765 A9 2.09421 -0.00183 -0.00858 0.00467 -0.00391 2.09030 A10 2.11857 0.00098 -0.00727 0.01254 0.00527 2.12384 A11 2.15146 -0.00040 0.00052 -0.00321 -0.00269 2.14877 A12 2.01315 -0.00058 0.00675 -0.00933 -0.00257 2.01058 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018052 0.000450 NO RMS Force 0.003504 0.000300 NO Maximum Displacement 0.026207 0.001800 NO RMS Displacement 0.009804 0.001200 NO Predicted change in Energy=-3.437377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079947 1.142898 0.000000 2 1 0 -2.179826 1.019165 0.000000 3 6 0 -0.552130 2.369322 0.000000 4 1 0 -1.183210 3.268662 0.000000 5 1 0 0.529153 2.557165 0.000000 6 6 0 -0.335909 -0.100206 0.000000 7 6 0 0.994464 -0.213683 0.000000 8 1 0 1.490050 -1.194281 0.000000 9 1 0 -0.964994 -1.010720 0.000000 10 1 0 1.670005 0.651255 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106816 0.000000 3 C 1.335181 2.114785 0.000000 4 H 2.128271 2.460382 1.098669 0.000000 5 H 2.142278 3.115126 1.097478 1.854296 0.000000 6 C 1.448757 2.157085 2.478975 3.473785 2.794629 7 C 2.478607 3.405294 3.010626 4.107187 2.809647 8 H 3.473801 4.285712 4.107282 5.202324 3.872553 9 H 2.156683 2.365639 3.405164 4.284942 3.868110 10 H 2.793555 3.867370 2.808850 3.871906 2.221269 6 7 8 9 10 6 C 0.000000 7 C 1.335204 0.000000 8 H 2.128645 1.098716 0.000000 9 H 1.106700 2.115359 2.461897 0.000000 10 H 2.142052 1.097485 1.854289 3.115346 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.923711 0.000000 2 1 0 -0.504921 1.908646 0.000000 3 6 0 1.333846 0.864015 0.000000 4 1 0 1.951691 1.772498 0.000000 5 1 0 1.892149 -0.080842 0.000000 6 6 0 -0.899397 -0.212063 0.000000 7 6 0 -0.534779 -1.496517 0.000000 8 1 0 -1.276570 -2.307026 0.000000 9 1 0 -1.973606 0.054135 0.000000 10 1 0 0.513241 -1.822292 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8282355 5.8819083 4.5866384 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9928771896 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 7 Cut=1.00D-07 Err=4.28D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488063124508E-01 A.U. after 13 cycles Convg = 0.3439D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001100407 0.000294891 0.000000000 2 1 0.000914842 0.000047814 0.000000000 3 6 -0.000592090 -0.000048144 0.000000000 4 1 0.000708244 -0.000256139 0.000000000 5 1 -0.000071666 0.000176860 0.000000000 6 6 -0.000231413 -0.000970591 0.000000000 7 6 -0.000339479 -0.000560085 0.000000000 8 1 0.000053579 0.000773027 0.000000000 9 1 0.000517762 0.000692051 0.000000000 10 1 0.000140629 -0.000149686 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100407 RMS 0.000443763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000914452 RMS 0.000338663 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.45D-04 DEPred=-3.44D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 3.55D-02 DXNew= 1.3187D+00 1.0648D-01 Trust test= 1.00D+00 RLast= 3.55D-02 DXMaxT set to 7.84D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01516 Eigenvalues --- 0.02681 0.02681 0.12860 0.15993 0.16000 Eigenvalues --- 0.16007 0.16145 0.16237 0.21968 0.22229 Eigenvalues --- 0.35189 0.37100 0.37152 0.37229 0.37230 Eigenvalues --- 0.37282 0.45113 0.63695 0.69684 RFO step: Lambda=-1.46844416D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.03189. Iteration 1 RMS(Cart)= 0.00388578 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.91D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09158 -0.00091 0.00004 -0.00246 -0.00241 2.08916 R2 2.52313 -0.00010 0.00021 -0.00039 -0.00017 2.52295 R3 2.73775 0.00026 0.00100 0.00029 0.00129 2.73905 R4 2.07618 -0.00062 -0.00001 -0.00167 -0.00169 2.07450 R5 2.07393 -0.00004 0.00002 -0.00005 -0.00004 2.07390 R6 2.52317 -0.00015 -0.00015 -0.00047 -0.00062 2.52255 R7 2.09136 -0.00086 0.00000 -0.00228 -0.00228 2.08908 R8 2.07627 -0.00067 -0.00008 -0.00179 -0.00187 2.07440 R9 2.07395 -0.00003 -0.00004 0.00000 -0.00004 2.07391 A1 2.08923 0.00029 -0.00002 0.00177 0.00175 2.09098 A2 1.99811 0.00017 0.00006 0.00057 0.00063 1.99874 A3 2.19584 -0.00046 -0.00005 -0.00233 -0.00238 2.19346 A4 2.12331 0.00047 0.00022 0.00328 0.00351 2.12681 A5 2.14921 -0.00004 -0.00005 -0.00024 -0.00029 2.14892 A6 2.01067 -0.00043 -0.00017 -0.00304 -0.00322 2.00745 A7 2.19523 -0.00038 -0.00008 -0.00187 -0.00195 2.19328 A8 1.99765 0.00022 0.00020 0.00093 0.00114 1.99879 A9 2.09030 0.00015 -0.00012 0.00094 0.00081 2.09112 A10 2.12384 0.00041 0.00017 0.00291 0.00308 2.12692 A11 2.14877 0.00001 -0.00009 0.00006 -0.00003 2.14874 A12 2.01058 -0.00041 -0.00008 -0.00297 -0.00305 2.00752 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000914 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.011553 0.001800 NO RMS Displacement 0.003887 0.001200 NO Predicted change in Energy=-7.599318D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082196 1.142076 0.000000 2 1 0 -2.180863 1.019008 0.000000 3 6 0 -0.551689 2.367240 0.000000 4 1 0 -1.177097 3.269448 0.000000 5 1 0 0.530044 2.552363 0.000000 6 6 0 -0.337613 -0.101500 0.000000 7 6 0 0.992669 -0.212151 0.000000 8 1 0 1.492881 -1.189285 0.000000 9 1 0 -0.964837 -1.011831 0.000000 10 1 0 1.666355 0.654209 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105538 0.000000 3 C 1.335090 2.114695 0.000000 4 H 2.129488 2.464148 1.097777 0.000000 5 H 2.142015 3.114513 1.097459 1.851632 0.000000 6 C 1.449442 2.157106 2.478004 3.473905 2.792098 7 C 2.477700 3.403977 3.006376 4.102367 2.802955 8 H 3.473653 4.286368 4.102333 5.197026 3.863545 9 H 2.157102 2.367071 3.404235 4.286538 3.864990 10 H 2.791514 3.864475 2.802534 3.863249 2.212282 6 7 8 9 10 6 C 0.000000 7 C 1.334876 0.000000 8 H 2.129316 1.097726 0.000000 9 H 1.105493 2.114550 2.464117 0.000000 10 H 2.141725 1.097466 1.851637 3.114300 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.924854 0.000000 2 1 0 -0.502980 1.909346 0.000000 3 6 0 1.333561 0.860991 0.000000 4 1 0 1.956914 1.764620 0.000000 5 1 0 1.888625 -0.085752 0.000000 6 6 0 -0.900673 -0.210783 0.000000 7 6 0 -0.534603 -1.494484 0.000000 8 1 0 -1.272252 -2.307426 0.000000 9 1 0 -1.973813 0.054709 0.000000 10 1 0 0.513796 -1.818968 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7890559 5.8946647 4.5924823 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0084584095 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 18 4 NBsUse= 22 1.00D-04 NBFU= 18 4 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=4.08D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487976206667E-01 A.U. after 8 cycles Convg = 0.7424D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217978 -0.000015976 0.000000000 2 1 0.000173657 -0.000000990 0.000000000 3 6 -0.000162675 -0.000106735 0.000000000 4 1 0.000100851 0.000028145 0.000000000 5 1 0.000081596 0.000089101 0.000000000 6 6 -0.000387823 -0.000097740 0.000000000 7 6 0.000117678 -0.000095195 0.000000000 8 1 0.000098106 0.000043816 0.000000000 9 1 0.000055904 0.000129778 0.000000000 10 1 0.000140684 0.000025794 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387823 RMS 0.000111980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000357362 RMS 0.000088198 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.69D-06 DEPred=-7.60D-06 R= 1.14D+00 SS= 1.41D+00 RLast= 8.71D-03 DXNew= 1.3187D+00 2.6135D-02 Trust test= 1.14D+00 RLast= 8.71D-03 DXMaxT set to 7.84D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01517 Eigenvalues --- 0.02681 0.02681 0.10977 0.15949 0.16000 Eigenvalues --- 0.16006 0.16052 0.16376 0.21964 0.22634 Eigenvalues --- 0.33356 0.36662 0.37203 0.37229 0.37231 Eigenvalues --- 0.37786 0.45706 0.65345 0.69347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.62611378D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15909 -0.15909 Iteration 1 RMS(Cart)= 0.00055955 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.16D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08916 -0.00017 -0.00038 -0.00020 -0.00059 2.08858 R2 2.52295 0.00002 -0.00003 0.00010 0.00007 2.52302 R3 2.73905 0.00001 0.00021 -0.00006 0.00015 2.73919 R4 2.07450 -0.00003 -0.00027 0.00013 -0.00014 2.07436 R5 2.07390 0.00010 -0.00001 0.00036 0.00036 2.07426 R6 2.52255 0.00036 -0.00010 0.00066 0.00056 2.52311 R7 2.08908 -0.00014 -0.00036 -0.00016 -0.00052 2.08856 R8 2.07440 0.00001 -0.00030 0.00022 -0.00008 2.07432 R9 2.07391 0.00011 -0.00001 0.00035 0.00034 2.07425 A1 2.09098 0.00004 0.00028 0.00012 0.00040 2.09138 A2 1.99874 0.00000 0.00010 -0.00018 -0.00008 1.99866 A3 2.19346 -0.00004 -0.00038 0.00006 -0.00032 2.19314 A4 2.12681 0.00009 0.00056 0.00033 0.00089 2.12770 A5 2.14892 0.00003 -0.00005 0.00030 0.00026 2.14918 A6 2.00745 -0.00012 -0.00051 -0.00063 -0.00114 2.00630 A7 2.19328 0.00000 -0.00031 0.00016 -0.00015 2.19313 A8 1.99879 -0.00003 0.00018 -0.00023 -0.00005 1.99874 A9 2.09112 0.00003 0.00013 0.00007 0.00020 2.09131 A10 2.12692 0.00008 0.00049 0.00028 0.00077 2.12769 A11 2.14874 0.00006 0.00000 0.00037 0.00037 2.14911 A12 2.00752 -0.00014 -0.00049 -0.00065 -0.00114 2.00638 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.001719 0.001800 YES RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-4.782557D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.3351 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4494 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0978 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0975 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.3349 -DE/DX = 0.0004 ! ! R7 R(6,9) 1.1055 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0975 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 119.8044 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.5194 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.6761 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8574 -DE/DX = 0.0001 ! ! A5 A(1,3,5) 123.1243 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.0183 -DE/DX = -0.0001 ! ! A7 A(1,6,7) 125.6657 -DE/DX = 0.0 ! ! A8 A(1,6,9) 114.5221 -DE/DX = 0.0 ! ! A9 A(7,6,9) 119.8122 -DE/DX = 0.0 ! ! A10 A(6,7,8) 121.8636 -DE/DX = 0.0001 ! ! A11 A(6,7,10) 123.114 -DE/DX = 0.0001 ! ! A12 A(8,7,10) 115.0225 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,9) 180.0 -DE/DX = 0.0 ! ! D9 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082196 1.142076 0.000000 2 1 0 -2.180863 1.019008 0.000000 3 6 0 -0.551689 2.367240 0.000000 4 1 0 -1.177097 3.269448 0.000000 5 1 0 0.530044 2.552363 0.000000 6 6 0 -0.337613 -0.101500 0.000000 7 6 0 0.992669 -0.212151 0.000000 8 1 0 1.492881 -1.189285 0.000000 9 1 0 -0.964837 -1.011831 0.000000 10 1 0 1.666355 0.654209 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105538 0.000000 3 C 1.335090 2.114695 0.000000 4 H 2.129488 2.464148 1.097777 0.000000 5 H 2.142015 3.114513 1.097459 1.851632 0.000000 6 C 1.449442 2.157106 2.478004 3.473905 2.792098 7 C 2.477700 3.403977 3.006376 4.102367 2.802955 8 H 3.473653 4.286368 4.102333 5.197026 3.863545 9 H 2.157102 2.367071 3.404235 4.286538 3.864990 10 H 2.791514 3.864475 2.802534 3.863249 2.212282 6 7 8 9 10 6 C 0.000000 7 C 1.334876 0.000000 8 H 2.129316 1.097726 0.000000 9 H 1.105493 2.114550 2.464117 0.000000 10 H 2.141725 1.097466 1.851637 3.114300 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.924854 0.000000 2 1 0 -0.502980 1.909346 0.000000 3 6 0 1.333561 0.860991 0.000000 4 1 0 1.956914 1.764620 0.000000 5 1 0 1.888625 -0.085752 0.000000 6 6 0 -0.900673 -0.210783 0.000000 7 6 0 -0.534603 -1.494484 0.000000 8 1 0 -1.272252 -2.307426 0.000000 9 1 0 -1.973813 0.054709 0.000000 10 1 0 0.513796 -1.818968 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7890559 5.8946647 4.5924823 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.32738 -1.12539 -0.88829 -0.70096 -0.61972 Alpha occ. eigenvalues -- -0.55134 -0.51397 -0.44831 -0.44173 -0.43757 Alpha occ. eigenvalues -- -0.34383 Alpha virt. eigenvalues -- 0.01708 0.08503 0.14492 0.14519 0.15732 Alpha virt. eigenvalues -- 0.16930 0.18707 0.18933 0.20812 0.21077 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136414 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880366 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.207974 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887310 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.887962 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136378 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.207958 0.000000 0.000000 0.000000 8 H 0.000000 0.887307 0.000000 0.000000 9 H 0.000000 0.000000 0.880358 0.000000 10 H 0.000000 0.000000 0.000000 0.887974 Mulliken atomic charges: 1 1 C -0.136414 2 H 0.119634 3 C -0.207974 4 H 0.112690 5 H 0.112038 6 C -0.136378 7 C -0.207958 8 H 0.112693 9 H 0.119642 10 H 0.112026 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016780 3 C 0.016755 6 C -0.016736 7 C 0.016761 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0319 Y= -0.0253 Z= 0.0000 Tot= 0.0407 N-N= 7.000845840952D+01 E-N=-1.117232337469D+02 KE=-1.339910728498D+01 1|1|UNPC-CHWS-132|FOpt|RAM1|ZDO|C4H6|JM3109|13-Dec-2011|0||# opt am1 g eom=connectivity||Title Card Required||0,1|C,-1.0821960561,1.142075573 ,0.|H,-2.1808627937,1.0190079329,0.|C,-0.5516890837,2.3672396355,0.|H, -1.1770965043,3.269447964,0.|H,0.5300439179,2.5523627467,0.|C,-0.33761 30601,-0.1014995153,0.|C,0.9926693375,-0.2121511295,0.|H,1.4928812614, -1.1892846596,0.|H,-0.9648373965,-1.0118314514,0.|H,1.6663552976,0.654 2087437,0.||Version=IA32W-G09RevB.01|State=1-A'|HF=0.0487976|RMSD=7.42 4e-009|RMSF=1.120e-004|Dipole=0.0137253,0.0082302,0.|PG=CS [SG(C4H6)]| |@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 15:48:05 2011.