Entering Link 1 = C:\G09W\l1.exe PID= 1832. 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 07-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\Exercise\butadiene_opt_a m1.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; ----------------- butadiene_opt_am1 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.06557 2.07662 1.17498 H -3.53241 2.07662 2.10268 H -5.13557 2.07662 1.17498 C -3.3903 2.07662 0. H -3.92346 2.07662 -0.9277 C -1.8503 2.07662 0. H -1.31714 2.07662 -0.9277 C -1.16806 2.07662 1.17094 H -1.6957 2.07662 2.1018 H -0.09807 2.07662 1.16459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 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 -4.065574 2.076617 1.174977 2 1 0 -3.532410 2.076617 2.102682 3 1 0 -5.135574 2.076617 1.174977 4 6 0 -3.390299 2.076617 0.000000 5 1 0 -3.923463 2.076617 -0.927705 6 6 0 -1.850299 2.076617 0.000000 7 1 0 -1.317136 2.076617 -0.927705 8 6 0 -1.168056 2.076617 1.170944 9 1 0 -1.695698 2.076617 2.101801 10 1 0 -0.098075 2.076617 1.164587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.460518 3.753756 4.359099 2.271265 2.606328 8 C 2.897521 2.541320 3.967520 2.511867 3.463611 9 H 2.544663 1.836712 3.562547 2.699859 3.760431 10 H 3.967512 3.560152 5.037510 3.492135 4.360193 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS 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 -0.487923 -1.469221 0.000000 2 1 0 0.568088 -1.641676 0.000000 3 1 0 -1.163637 -2.298866 0.000000 4 6 0 -0.972523 -0.203627 0.000000 5 1 0 -2.028534 -0.031172 0.000000 6 6 0 0.000000 0.990442 0.000000 7 1 0 -0.382616 1.989694 0.000000 8 6 0 1.338757 0.779971 0.000000 9 1 0 1.727303 -0.216990 0.000000 10 1 0 2.009529 1.613616 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1267026 6.1247705 4.6392012 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 70.0901296527 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= 15 Cut=1.00D-07 Err=1.07D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.632938530836E-01 A.U. after 11 cycles Convg = 0.5369D-08 -V/T = 1.0047 ********************************************************************** 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 -- -1.31352 -1.12256 -0.87865 -0.71357 -0.62561 Alpha occ. eigenvalues -- -0.54541 -0.51580 -0.45731 -0.44313 -0.42842 Alpha occ. eigenvalues -- -0.34550 Alpha virt. eigenvalues -- 0.01876 0.07540 0.13926 0.15428 0.16393 Alpha virt. eigenvalues -- 0.17278 0.18751 0.19449 0.20389 0.20887 Alpha virt. eigenvalues -- 0.21773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217758 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.884655 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.885972 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138646 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872213 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139102 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 0.872967 0.000000 0.000000 0.000000 8 C 0.000000 4.217986 0.000000 0.000000 9 H 0.000000 0.000000 0.884907 0.000000 10 H 0.000000 0.000000 0.000000 0.885793 Mulliken atomic charges: 1 1 C -0.217758 2 H 0.115345 3 H 0.114028 4 C -0.138646 5 H 0.127787 6 C -0.139102 7 H 0.127033 8 C -0.217986 9 H 0.115093 10 H 0.114207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011614 4 C -0.010859 6 C -0.012069 8 C 0.011313 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0042 Y= 0.0012 Z= 0.0000 Tot= 0.0044 N-N= 7.009012965272D+01 E-N=-1.118820599637D+02 KE=-1.339261962825D+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 0.023091753 0.000000000 -0.045572220 2 1 0.000482022 0.000000000 0.020546958 3 1 -0.019252780 0.000000000 0.004728917 4 6 0.057752935 0.000000000 0.040276120 5 1 -0.001744149 0.000000000 -0.019559863 6 6 -0.056773764 0.000000000 0.039473906 7 1 0.001587556 0.000000000 -0.019926122 8 6 -0.024033734 0.000000000 -0.045136233 9 1 -0.000365804 0.000000000 0.020581754 10 1 0.019255964 0.000000000 0.004586784 ------------------------------------------------------------------- Cartesian Forces: Max 0.057752935 RMS 0.024069475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060329781 RMS 0.016237173 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 0.01459 0.01463 0.02681 0.02681 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 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.80010771D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.12210678 RMS(Int)= 0.00587651 Iteration 2 RMS(Cart)= 0.00814216 RMS(Int)= 0.00002579 Iteration 3 RMS(Cart)= 0.00004114 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.76D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01805 0.00000 0.04347 0.04347 2.06548 R2 2.02201 0.01925 0.00000 0.04636 0.04636 2.06836 R3 2.56096 -0.01975 0.00000 -0.03356 -0.03356 2.52740 R4 2.02201 0.01783 0.00000 0.04292 0.04292 2.06493 R5 2.91018 -0.06033 0.00000 -0.18566 -0.18566 2.72452 R6 2.02201 0.01807 0.00000 0.04350 0.04350 2.06551 R7 2.56096 -0.01984 0.00000 -0.03371 -0.03371 2.52725 R8 2.02201 0.01809 0.00000 0.04355 0.04355 2.06555 R9 2.02201 0.01923 0.00000 0.04630 0.04630 2.06830 A1 2.09241 -0.00981 0.00000 -0.05027 -0.05027 2.04214 A2 2.09836 0.01005 0.00000 0.05153 0.05153 2.14988 A3 2.09241 -0.00024 0.00000 -0.00125 -0.00125 2.09116 A4 2.09836 -0.00332 0.00000 -0.00257 -0.00257 2.09579 A5 2.09241 0.02328 0.00000 0.09049 0.09049 2.18290 A6 2.09241 -0.01997 0.00000 -0.08792 -0.08792 2.00449 A7 2.09241 -0.01977 0.00000 -0.08757 -0.08757 2.00484 A8 2.09836 0.02225 0.00000 0.08649 0.08649 2.18484 A9 2.09241 -0.00248 0.00000 0.00108 0.00108 2.09350 A10 2.09836 0.01008 0.00000 0.05170 0.05170 2.15005 A11 2.09241 -0.00029 0.00000 -0.00148 -0.00148 2.09093 A12 2.09241 -0.00979 0.00000 -0.05021 -0.05021 2.04220 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.060330 0.000450 NO RMS Force 0.016237 0.000300 NO Maximum Displacement 0.319056 0.001800 NO RMS Displacement 0.126148 0.001200 NO Predicted change in Energy=-1.524226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.107378 2.076617 1.158892 2 1 0 -3.701247 2.076617 2.173641 3 1 0 -5.197416 2.076617 1.059818 4 6 0 -3.340097 2.076617 0.063432 5 1 0 -3.800374 2.076617 -0.927613 6 6 0 -1.898345 2.076617 0.061848 7 1 0 -1.439769 2.076617 -0.930322 8 6 0 -1.126584 2.076617 1.154056 9 1 0 -1.528353 2.076617 2.170582 10 1 0 -0.037021 2.076617 1.050225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093004 0.000000 3 H 1.094530 1.865240 0.000000 4 C 1.337443 2.140890 2.107705 0.000000 5 H 2.108970 3.102837 2.429322 1.092715 0.000000 6 C 2.466442 2.776711 3.446710 1.441753 2.144003 7 H 3.388355 3.840425 4.252124 2.144479 2.360607 8 C 2.980799 2.769195 4.071922 2.467611 3.388584 9 H 2.770359 2.172896 3.833512 2.778938 3.841991 10 H 4.071808 3.832573 5.160404 3.447328 4.251432 6 7 8 9 10 6 C 0.000000 7 H 1.093020 0.000000 8 C 1.337361 2.107776 0.000000 9 H 2.140947 3.102169 1.093043 0.000000 10 H 2.107467 2.426988 1.094499 1.865281 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 -0.530092 -1.485177 0.000000 2 1 0 0.515109 -1.804886 0.000000 3 1 0 -1.290610 -2.272329 0.000000 4 6 0 -0.902580 -0.200651 0.000000 5 1 0 -1.963255 0.062013 0.000000 6 6 0 0.000000 0.923627 0.000000 7 1 0 -0.485537 1.902885 0.000000 8 6 0 1.334758 0.840226 0.000000 9 1 0 1.874881 -0.110043 0.000000 10 1 0 1.936893 1.754207 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6836801 5.9886697 4.6440501 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 70.1773379015 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=1.35D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.494027420607E-01 A.U. after 11 cycles Convg = 0.2044D-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 0.000386085 0.000000000 -0.007107638 2 1 -0.000687856 0.000000000 0.002556757 3 1 -0.002994700 0.000000000 0.003429825 4 6 -0.002646344 0.000000000 0.008792682 5 1 -0.003919229 0.000000000 -0.007555882 6 6 0.002990854 0.000000000 0.008323558 7 1 0.003714454 0.000000000 -0.007508325 8 6 -0.000592012 0.000000000 -0.006893623 9 1 0.000713380 0.000000000 0.002532894 10 1 0.003035368 0.000000000 0.003429751 ------------------------------------------------------------------- Cartesian Forces: Max 0.008792682 RMS 0.003913005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009862165 RMS 0.003212794 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= -1.39D-02 DEPred=-1.52D-02 R= 9.11D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.11D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15377 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16500 0.21584 0.22001 Eigenvalues --- 0.33796 0.35058 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38681 0.53930 0.54657 RFO step: Lambda=-1.23932855D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.00512. Iteration 1 RMS(Cart)= 0.02525266 RMS(Int)= 0.00009906 Iteration 2 RMS(Cart)= 0.00011351 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.49D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06548 0.00212 0.00022 0.00741 0.00763 2.07311 R2 2.06836 0.00267 0.00024 0.00901 0.00925 2.07761 R3 2.52740 0.00097 -0.00017 0.00048 0.00031 2.52771 R4 2.06493 0.00850 0.00022 0.02456 0.02478 2.08972 R5 2.72452 0.00986 -0.00095 0.02735 0.02640 2.75092 R6 2.06551 0.00837 0.00022 0.02424 0.02446 2.08997 R7 2.52725 0.00106 -0.00017 0.00064 0.00047 2.52771 R8 2.06555 0.00209 0.00022 0.00734 0.00757 2.07312 R9 2.06830 0.00270 0.00024 0.00907 0.00931 2.07761 A1 2.04214 -0.00364 -0.00026 -0.02458 -0.02484 2.01730 A2 2.14988 -0.00035 0.00026 -0.00024 0.00003 2.14991 A3 2.09116 0.00399 -0.00001 0.02482 0.02481 2.11598 A4 2.09579 -0.00162 -0.00001 -0.00815 -0.00816 2.08763 A5 2.18290 0.00248 0.00046 0.01477 0.01524 2.19814 A6 2.00449 -0.00086 -0.00045 -0.00663 -0.00708 1.99742 A7 2.00484 -0.00086 -0.00045 -0.00691 -0.00736 1.99748 A8 2.18484 0.00219 0.00044 0.01328 0.01373 2.19857 A9 2.09350 -0.00132 0.00001 -0.00637 -0.00637 2.08713 A10 2.15005 -0.00036 0.00026 -0.00025 0.00002 2.15007 A11 2.09093 0.00401 -0.00001 0.02492 0.02491 2.11584 A12 2.04220 -0.00365 -0.00026 -0.02467 -0.02493 2.01727 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009862 0.000450 NO RMS Force 0.003213 0.000300 NO Maximum Displacement 0.068922 0.001800 NO RMS Displacement 0.025206 0.001200 NO Predicted change in Energy=-6.238346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.130208 2.076617 1.153480 2 1 0 -3.737719 2.076617 2.177907 3 1 0 -5.226060 2.076617 1.064933 4 6 0 -3.346704 2.076617 0.069361 5 1 0 -3.805839 2.076617 -0.936648 6 6 0 -1.890984 2.076617 0.067122 7 1 0 -1.434821 2.076617 -0.940386 8 6 0 -1.103682 2.076617 1.148487 9 1 0 -1.492411 2.076617 2.174354 10 1 0 -0.008157 2.076617 1.055951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097041 0.000000 3 H 1.099424 1.858460 0.000000 4 C 1.337607 2.144495 2.126769 0.000000 5 H 2.115148 3.115300 2.454252 1.105830 0.000000 6 C 2.488835 2.804611 3.481144 1.455722 2.161996 7 H 3.413119 3.876479 4.288916 2.162148 2.371021 8 C 3.026530 2.828048 4.123225 2.489109 3.413128 9 H 2.828455 2.245311 3.894991 2.805244 3.876891 10 H 4.123205 3.894665 5.217912 3.481272 4.288688 6 7 8 9 10 6 C 0.000000 7 H 1.105964 0.000000 8 C 1.337608 2.114957 0.000000 9 H 2.144594 3.115272 1.097047 0.000000 10 H 2.126692 2.453718 1.099426 1.858449 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 -0.534770 -1.504691 0.000000 2 1 0 0.512501 -1.831376 0.000000 3 1 0 -1.283279 -2.309967 0.000000 4 6 0 -0.900230 -0.217978 0.000000 5 1 0 -1.974339 0.044983 0.000000 6 6 0 0.000000 0.926012 0.000000 7 1 0 -0.508153 1.908324 0.000000 8 6 0 1.336594 0.873939 0.000000 9 1 0 1.900939 -0.066819 0.000000 10 1 0 1.942766 1.791159 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8503099 5.8245396 4.5527326 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 69.9008784671 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=1.51D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.489064574666E-01 A.U. after 10 cycles Convg = 0.1711D-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 0.002209180 0.000000000 -0.004250866 2 1 -0.000280210 0.000000000 0.000020037 3 1 0.001072861 0.000000000 0.001091231 4 6 0.003945922 0.000000000 0.002747168 5 1 0.000572797 0.000000000 0.000401415 6 6 -0.003842079 0.000000000 0.002653774 7 1 -0.000628496 0.000000000 0.000455928 8 6 -0.002259421 0.000000000 -0.004227328 9 1 0.000275426 0.000000000 0.000008462 10 1 -0.001065980 0.000000000 0.001100179 ------------------------------------------------------------------- Cartesian Forces: Max 0.004250866 RMS 0.001796129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007520527 RMS 0.001843845 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= -4.96D-04 DEPred=-6.24D-04 R= 7.96D-01 SS= 1.41D+00 RLast= 7.28D-02 DXNew= 8.4853D-01 2.1848D-01 Trust test= 7.96D-01 RLast= 7.28D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01515 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11574 0.16000 0.16000 Eigenvalues --- 0.16000 0.16042 0.16488 0.21997 0.24305 Eigenvalues --- 0.31408 0.37078 0.37230 0.37230 0.37230 Eigenvalues --- 0.37824 0.43014 0.53930 0.65458 RFO step: Lambda=-2.14069045D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.16148. Iteration 1 RMS(Cart)= 0.01421204 RMS(Int)= 0.00007157 Iteration 2 RMS(Cart)= 0.00007031 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.04D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07311 -0.00008 -0.00123 0.00244 0.00121 2.07432 R2 2.07761 -0.00116 -0.00149 0.00051 -0.00098 2.07663 R3 2.52771 -0.00430 -0.00005 -0.00671 -0.00676 2.52095 R4 2.08972 -0.00060 -0.00400 0.00765 0.00365 2.09337 R5 2.75092 -0.00752 -0.00426 -0.01204 -0.01631 2.73461 R6 2.08997 -0.00067 -0.00395 0.00736 0.00341 2.09338 R7 2.52771 -0.00432 -0.00008 -0.00667 -0.00675 2.52096 R8 2.07312 -0.00009 -0.00122 0.00240 0.00118 2.07430 R9 2.07761 -0.00115 -0.00150 0.00054 -0.00096 2.07665 A1 2.01730 -0.00088 0.00401 -0.01355 -0.00954 2.00776 A2 2.14991 -0.00032 0.00000 -0.00221 -0.00221 2.14769 A3 2.11598 0.00120 -0.00401 0.01576 0.01175 2.12773 A4 2.08763 0.00125 0.00132 0.00243 0.00375 2.09138 A5 2.19814 -0.00177 -0.00246 -0.00199 -0.00445 2.19369 A6 1.99742 0.00051 0.00114 -0.00044 0.00070 1.99812 A7 1.99748 0.00051 0.00119 -0.00060 0.00059 1.99807 A8 2.19857 -0.00183 -0.00222 -0.00276 -0.00498 2.19359 A9 2.08713 0.00132 0.00103 0.00336 0.00439 2.09152 A10 2.15007 -0.00034 0.00000 -0.00230 -0.00230 2.14777 A11 2.11584 0.00121 -0.00402 0.01587 0.01185 2.12769 A12 2.01727 -0.00088 0.00403 -0.01357 -0.00955 2.00773 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007521 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.035922 0.001800 NO RMS Displacement 0.014231 0.001200 NO Predicted change in Energy=-1.271471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.118667 2.076617 1.150890 2 1 0 -3.718961 2.076617 2.173212 3 1 0 -5.215303 2.076617 1.080322 4 6 0 -3.342254 2.076617 0.066079 5 1 0 -3.803059 2.076617 -0.941292 6 6 0 -1.895163 2.076617 0.063626 7 1 0 -1.437819 2.076617 -0.945329 8 6 0 -1.115172 2.076617 1.145876 9 1 0 -1.511420 2.076617 2.169530 10 1 0 -0.018765 2.076617 1.071646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097682 0.000000 3 H 1.098904 1.852957 0.000000 4 C 1.334029 2.140541 2.130023 0.000000 5 H 2.115853 3.115639 2.466040 1.107762 0.000000 6 C 2.475099 2.788654 3.472319 1.447093 2.156369 7 H 3.403099 3.863794 4.286333 2.156344 2.365244 8 C 3.003500 2.799132 4.100656 2.475047 3.403088 9 H 2.799172 2.207544 3.860716 2.788631 3.863784 10 H 4.100668 3.860686 5.196545 3.472282 4.286350 6 7 8 9 10 6 C 0.000000 7 H 1.107769 0.000000 8 C 1.334036 2.115948 0.000000 9 H 2.140582 3.115728 1.097671 0.000000 10 H 2.130017 2.466151 1.098916 1.852935 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 1.332504 0.859818 0.000000 2 1 0 1.886546 -0.087781 0.000000 3 1 0 1.957294 1.763824 0.000000 4 6 0 0.000000 0.923585 0.000000 5 1 0 -0.504420 1.909839 0.000000 6 6 0 -0.899427 -0.210042 0.000000 7 1 0 -1.974536 0.056967 0.000000 8 6 0 -0.534232 -1.493118 0.000000 9 1 0 0.514516 -1.817169 0.000000 10 1 0 -1.272465 -2.307139 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8040474 5.9058223 4.5999853 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 70.0246542123 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=4.29D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488155421654E-01 A.U. after 13 cycles Convg = 0.3119D-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 -0.001645852 0.000000000 0.001076784 2 1 -0.000232154 0.000000000 0.000086986 3 1 0.000797347 0.000000000 0.000161275 4 6 -0.001882718 0.000000000 -0.002723360 5 1 0.000523060 0.000000000 0.001398442 6 6 0.001860044 0.000000000 -0.002712372 7 1 -0.000512234 0.000000000 0.001413028 8 6 0.001670614 0.000000000 0.001046226 9 1 0.000224370 0.000000000 0.000088377 10 1 -0.000802477 0.000000000 0.000164614 ------------------------------------------------------------------- Cartesian Forces: Max 0.002723360 RMS 0.001087391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002440313 RMS 0.000740533 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.09D-05 DEPred=-1.27D-04 R= 7.15D-01 SS= 1.41D+00 RLast= 3.06D-02 DXNew= 8.4853D-01 9.1806D-02 Trust test= 7.15D-01 RLast= 3.06D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01518 0.01518 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10954 0.16000 0.16000 Eigenvalues --- 0.16000 0.16109 0.16481 0.21998 0.23265 Eigenvalues --- 0.36279 0.37230 0.37230 0.37230 0.37354 Eigenvalues --- 0.39684 0.42719 0.53930 0.75806 RFO step: Lambda=-1.63320600D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.22187. Iteration 1 RMS(Cart)= 0.00211983 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.97D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07432 0.00000 -0.00027 0.00001 -0.00026 2.07406 R2 2.07663 -0.00081 0.00022 -0.00225 -0.00203 2.07460 R3 2.52095 0.00171 0.00150 0.00046 0.00196 2.52291 R4 2.09337 -0.00149 -0.00081 -0.00305 -0.00386 2.08951 R5 2.73461 0.00244 0.00362 0.00039 0.00400 2.73862 R6 2.09338 -0.00150 -0.00076 -0.00311 -0.00387 2.08951 R7 2.52096 0.00169 0.00150 0.00043 0.00193 2.52289 R8 2.07430 0.00000 -0.00026 0.00001 -0.00025 2.07404 R9 2.07665 -0.00081 0.00021 -0.00226 -0.00204 2.07461 A1 2.00776 -0.00025 0.00212 -0.00281 -0.00069 2.00707 A2 2.14769 0.00027 0.00049 0.00074 0.00123 2.14892 A3 2.12773 -0.00002 -0.00261 0.00207 -0.00054 2.12719 A4 2.09138 -0.00026 -0.00083 0.00043 -0.00040 2.09098 A5 2.19369 0.00030 0.00099 -0.00077 0.00021 2.19390 A6 1.99812 -0.00004 -0.00016 0.00034 0.00018 1.99830 A7 1.99807 -0.00003 -0.00013 0.00035 0.00021 1.99829 A8 2.19359 0.00031 0.00110 -0.00081 0.00030 2.19389 A9 2.09152 -0.00028 -0.00097 0.00046 -0.00051 2.09101 A10 2.14777 0.00026 0.00051 0.00067 0.00118 2.14895 A11 2.12769 -0.00001 -0.00263 0.00211 -0.00052 2.12717 A12 2.00773 -0.00024 0.00212 -0.00278 -0.00066 2.00706 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002440 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.006581 0.001800 NO RMS Displacement 0.002120 0.001200 NO Predicted change in Energy=-1.637784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.120602 2.076617 1.150833 2 1 0 -3.722444 2.076617 2.173609 3 1 0 -5.216111 2.076617 1.079484 4 6 0 -3.343332 2.076617 0.065361 5 1 0 -3.803453 2.076617 -0.940079 6 6 0 -1.894122 2.076617 0.062933 7 1 0 -1.437387 2.076617 -0.944049 8 6 0 -1.113232 2.076617 1.145796 9 1 0 -1.507938 2.076617 2.169903 10 1 0 -0.017964 2.076617 1.070768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097543 0.000000 3 H 1.097829 1.851526 0.000000 4 C 1.335065 2.142063 2.129729 0.000000 5 H 2.114828 3.114741 2.464597 1.105722 0.000000 6 C 2.478052 2.792439 3.474045 1.449213 2.156752 7 H 3.404141 3.865394 4.286425 2.156742 2.366069 8 C 3.007375 2.804351 4.103415 2.478041 3.404139 9 H 2.804375 2.214509 3.865173 2.792449 3.865408 10 H 4.103420 3.865156 5.198154 3.474035 4.286424 6 7 8 9 10 6 C 0.000000 7 H 1.105721 0.000000 8 C 1.335059 2.114835 0.000000 9 H 2.142069 3.114751 1.097537 0.000000 10 H 2.129718 2.464599 1.097835 1.851518 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 1.333574 0.861647 0.000000 2 1 0 1.889244 -0.084837 0.000000 3 1 0 1.956755 1.765458 0.000000 4 6 0 0.000000 0.924712 0.000000 5 1 0 -0.503655 1.909066 0.000000 6 6 0 -0.900348 -0.210890 0.000000 7 1 0 -1.973619 0.055020 0.000000 8 6 0 -0.534807 -1.494931 0.000000 9 1 0 0.513447 -1.820127 0.000000 10 1 0 -1.272691 -2.307807 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7953170 5.8918802 4.5910972 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 70.0047990933 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=7.68D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487977225912E-01 A.U. after 8 cycles Convg = 0.5949D-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 -0.000000722 0.000000000 -0.000089086 2 1 -0.000027826 0.000000000 0.000064265 3 1 0.000071846 0.000000000 0.000066599 4 6 -0.000293284 0.000000000 -0.000293482 5 1 0.000098457 0.000000000 0.000251638 6 6 0.000282442 0.000000000 -0.000298572 7 1 -0.000095733 0.000000000 0.000252268 8 6 0.000013672 0.000000000 -0.000087580 9 1 0.000025069 0.000000000 0.000066469 10 1 -0.000073922 0.000000000 0.000067482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298572 RMS 0.000133197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000269786 RMS 0.000087686 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.78D-05 DEPred=-1.64D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 8.18D-03 DXNew= 8.4853D-01 2.4538D-02 Trust test= 1.09D+00 RLast= 8.18D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10711 0.15999 0.16000 Eigenvalues --- 0.16000 0.16040 0.16641 0.21997 0.23258 Eigenvalues --- 0.35288 0.36801 0.37230 0.37230 0.37230 Eigenvalues --- 0.37653 0.43491 0.53931 0.77056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.99874335D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10351 -0.10351 Iteration 1 RMS(Cart)= 0.00092508 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.30D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07406 0.00005 -0.00003 0.00019 0.00017 2.07422 R2 2.07460 -0.00008 -0.00021 -0.00007 -0.00028 2.07432 R3 2.52291 0.00001 0.00020 -0.00021 -0.00001 2.52290 R4 2.08951 -0.00027 -0.00040 -0.00045 -0.00085 2.08866 R5 2.73862 0.00015 0.00041 0.00008 0.00050 2.73911 R6 2.08951 -0.00027 -0.00040 -0.00045 -0.00085 2.08865 R7 2.52289 0.00002 0.00020 -0.00019 0.00001 2.52290 R8 2.07404 0.00005 -0.00003 0.00020 0.00018 2.07422 R9 2.07461 -0.00008 -0.00021 -0.00007 -0.00028 2.07432 A1 2.00707 -0.00008 -0.00007 -0.00063 -0.00070 2.00638 A2 2.14892 0.00003 0.00013 0.00008 0.00021 2.14913 A3 2.12719 0.00005 -0.00006 0.00054 0.00049 2.12768 A4 2.09098 0.00005 -0.00004 0.00029 0.00025 2.09123 A5 2.19390 -0.00013 0.00002 -0.00069 -0.00067 2.19323 A6 1.99830 0.00008 0.00002 0.00040 0.00042 1.99872 A7 1.99829 0.00008 0.00002 0.00040 0.00042 1.99871 A8 2.19389 -0.00013 0.00003 -0.00069 -0.00066 2.19323 A9 2.09101 0.00005 -0.00005 0.00029 0.00024 2.09125 A10 2.14895 0.00002 0.00012 0.00006 0.00019 2.14914 A11 2.12717 0.00005 -0.00005 0.00056 0.00050 2.12767 A12 2.00706 -0.00008 -0.00007 -0.00062 -0.00069 2.00637 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.002146 0.001800 NO RMS Displacement 0.000925 0.001200 YES Predicted change in Energy=-5.117816D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.120009 2.076617 1.150684 2 1 0 -3.721346 2.076617 2.173358 3 1 0 -5.215453 2.076617 1.080612 4 6 0 -3.343468 2.076617 0.064695 5 1 0 -3.803820 2.076617 -0.940142 6 6 0 -1.893994 2.076617 0.062263 7 1 0 -1.437022 2.076617 -0.944114 8 6 0 -1.113817 2.076617 1.145646 9 1 0 -1.509043 2.076617 2.169653 10 1 0 -0.018611 2.076617 1.071904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097631 0.000000 3 H 1.097683 1.851067 0.000000 4 C 1.335061 2.142254 2.129887 0.000000 5 H 2.114599 3.114593 2.464986 1.105270 0.000000 6 C 2.477862 2.792121 3.474065 1.449476 2.156908 7 H 3.403909 3.864812 4.286731 2.156903 2.366802 8 C 3.006196 2.802749 4.102152 2.477862 3.403914 9 H 2.802755 2.212306 3.863092 2.792124 3.864819 10 H 4.102154 3.863088 5.196849 3.474067 4.286740 6 7 8 9 10 6 C 0.000000 7 H 1.105269 0.000000 8 C 1.335064 2.114606 0.000000 9 H 2.142260 3.114600 1.097631 0.000000 10 H 2.129891 2.464998 1.097685 1.851065 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 1.333512 0.860780 0.000000 2 1 0 1.888561 -0.086171 0.000000 3 1 0 1.957875 1.763598 0.000000 4 6 0 0.000000 0.925062 0.000000 5 1 0 -0.502798 1.909347 0.000000 6 6 0 -0.900790 -0.210525 0.000000 7 1 0 -1.973669 0.055085 0.000000 8 6 0 -0.534711 -1.494418 0.000000 9 1 0 0.513708 -1.819398 0.000000 10 1 0 -1.271745 -2.307863 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823927 5.8951755 4.5924670 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 70.0077706315 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=1.04D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971831853E-01 A.U. after 8 cycles Convg = 0.2417D-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 0.000038311 0.000000000 0.000013066 2 1 -0.000009161 0.000000000 0.000007104 3 1 -0.000025691 0.000000000 0.000005903 4 6 -0.000007784 0.000000000 -0.000026211 5 1 0.000006167 0.000000000 0.000000260 6 6 0.000008417 0.000000000 -0.000021689 7 1 -0.000004888 0.000000000 0.000000026 8 6 -0.000038400 0.000000000 0.000009176 9 1 0.000008471 0.000000000 0.000006858 10 1 0.000024558 0.000000000 0.000005507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038400 RMS 0.000014294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025262 RMS 0.000010744 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= -5.39D-07 DEPred=-5.12D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.19D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10309 0.15915 0.16000 Eigenvalues --- 0.16000 0.16004 0.16412 0.21989 0.22223 Eigenvalues --- 0.35722 0.37128 0.37230 0.37230 0.37231 Eigenvalues --- 0.39416 0.43939 0.53937 0.76097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.60097503D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07998 -0.08734 0.00736 Iteration 1 RMS(Cart)= 0.00012784 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.70D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07422 0.00000 0.00002 0.00000 0.00002 2.07424 R2 2.07432 0.00003 -0.00001 0.00007 0.00006 2.07438 R3 2.52290 0.00002 -0.00001 0.00006 0.00004 2.52294 R4 2.08866 0.00000 -0.00004 0.00002 -0.00002 2.08863 R5 2.73911 0.00000 0.00001 0.00000 0.00001 2.73912 R6 2.08865 0.00000 -0.00004 0.00002 -0.00002 2.08863 R7 2.52290 0.00001 -0.00001 0.00005 0.00003 2.52294 R8 2.07422 0.00000 0.00002 0.00000 0.00002 2.07424 R9 2.07432 0.00002 -0.00001 0.00007 0.00006 2.07438 A1 2.00638 -0.00001 -0.00005 -0.00007 -0.00012 2.00626 A2 2.14913 0.00001 0.00001 0.00007 0.00008 2.14921 A3 2.12768 0.00000 0.00004 0.00000 0.00004 2.12772 A4 2.09123 0.00002 0.00002 0.00007 0.00009 2.09133 A5 2.19323 -0.00002 -0.00005 -0.00005 -0.00011 2.19312 A6 1.99872 0.00000 0.00003 -0.00002 0.00001 1.99873 A7 1.99871 0.00001 0.00003 -0.00001 0.00002 1.99873 A8 2.19323 -0.00002 -0.00006 -0.00005 -0.00011 2.19312 A9 2.09125 0.00002 0.00002 0.00006 0.00008 2.09133 A10 2.14914 0.00001 0.00001 0.00007 0.00007 2.14921 A11 2.12767 0.00000 0.00004 0.00000 0.00004 2.12772 A12 2.00637 -0.00001 -0.00005 -0.00006 -0.00011 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-8.152964D-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) 114.957 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1362 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9068 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8189 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.663 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5181 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5178 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6627 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8195 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1365 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9068 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9567 -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(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.120009 2.076617 1.150684 2 1 0 -3.721346 2.076617 2.173358 3 1 0 -5.215453 2.076617 1.080612 4 6 0 -3.343468 2.076617 0.064695 5 1 0 -3.803820 2.076617 -0.940142 6 6 0 -1.893994 2.076617 0.062263 7 1 0 -1.437022 2.076617 -0.944114 8 6 0 -1.113817 2.076617 1.145646 9 1 0 -1.509043 2.076617 2.169653 10 1 0 -0.018611 2.076617 1.071904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097631 0.000000 3 H 1.097683 1.851067 0.000000 4 C 1.335061 2.142254 2.129887 0.000000 5 H 2.114599 3.114593 2.464986 1.105270 0.000000 6 C 2.477862 2.792121 3.474065 1.449476 2.156908 7 H 3.403909 3.864812 4.286731 2.156903 2.366802 8 C 3.006196 2.802749 4.102152 2.477862 3.403914 9 H 2.802755 2.212306 3.863092 2.792124 3.864819 10 H 4.102154 3.863088 5.196849 3.474067 4.286740 6 7 8 9 10 6 C 0.000000 7 H 1.105269 0.000000 8 C 1.335064 2.114606 0.000000 9 H 2.142260 3.114600 1.097631 0.000000 10 H 2.129891 2.464998 1.097685 1.851065 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 1.333512 0.860780 0.000000 2 1 0 1.888561 -0.086171 0.000000 3 1 0 1.957875 1.763598 0.000000 4 6 0 0.000000 0.925062 0.000000 5 1 0 -0.502798 1.909347 0.000000 6 6 0 -0.900790 -0.210525 0.000000 7 1 0 -1.973669 0.055085 0.000000 8 6 0 -0.534711 -1.494418 0.000000 9 1 0 0.513708 -1.819398 0.000000 10 1 0 -1.271745 -2.307863 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823927 5.8951755 4.5924670 ********************************************************************** 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 -- -1.32734 -1.12532 -0.88834 -0.70104 -0.61968 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14489 0.14521 0.15733 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207981 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887323 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 0.880348 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136326 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 0.880347 0.000000 0.000000 0.000000 8 C 0.000000 4.207981 0.000000 0.000000 9 H 0.000000 0.000000 0.888022 0.000000 10 H 0.000000 0.000000 0.000000 0.887324 Mulliken atomic charges: 1 1 C -0.207981 2 H 0.111978 3 H 0.112677 4 C -0.136327 5 H 0.119652 6 C -0.136326 7 H 0.119653 8 C -0.207981 9 H 0.111978 10 H 0.112676 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 4 C -0.016675 6 C -0.016673 8 C 0.016674 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0325 Y= -0.0257 Z= 0.0000 Tot= 0.0414 N-N= 7.000777063146D+01 E-N=-1.117220018979D+02 KE=-1.339907637524D+01 1|1|UNPC-CHWS-106|FOpt|RAM1|ZDO|C4H6|YY2809|07-Nov-2011|0||# opt am1 g eom=connectivity||butadiene_opt_am1||0,1|C,-4.1200087504,2.07661663,1. 1506839382|H,-3.7213464078,2.07661663,2.1733584793|H,-5.2154532757,2.0 7661663,1.08061238|C,-3.3434677765,2.07661663,0.0646951967|H,-3.803820 318,2.07661663,-0.9401421267|C,-1.8939938492,2.07661663,0.0622631187|H ,-1.437021886,2.07661663,-0.9441142169|C,-1.1138166565,2.07661663,1.14 56461134|H,-1.5090434572,2.07661663,2.1696527379|H,-0.0186113628,2.076 61663,1.0719037895||Version=IA32W-G09RevB.01|State=1-A'|HF=0.0487972|R MSD=2.417e-009|RMSF=1.429e-005|Dipole=0.0000282,0.,0.0162986|PG=CS [SG (C4H6)]||@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 07 17:19:42 2011.