Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10196. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Mar-2014 ****************************************** %rwf=Opt butadiene (semi empirical).rwf %nosave %chk=H:\Physicial computaional\Opt butadiene (semi empirical).chk Default route: MaxDisk=10GB --------------------------- # 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=15,26=1/3(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=15,26=1/3(-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 0. -0.77 -0.62594 C 0. -1.4476 0.5477 H 0. -1.305 -1.55259 H 0. -2.5176 0.5477 H 0. -0.9126 1.47434 C 0. 0.77 -0.62594 C 0. 1.4476 0.5477 H 0. 0.9126 1.47434 H 0. 2.5176 0.5477 H 0. 1.305 -1.55259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.3552 estimate D2E/DX2 ! ! R7 R(6,10) 1.07 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(1,6,10) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,10) 120.0 estimate D2E/DX2 ! ! A10 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A11 A(6,7,9) 120.0 estimate D2E/DX2 ! ! A12 A(8,7,9) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,10) 0.0 estimate D2E/DX2 ! ! D9 D(1,6,7,8) 0.0 estimate D2E/DX2 ! ! D10 D(1,6,7,9) 180.0 estimate D2E/DX2 ! ! D11 D(10,6,7,8) 180.0 estimate D2E/DX2 ! ! D12 D(10,6,7,9) 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 0.000000 -0.770000 -0.625940 2 6 0 0.000000 -1.447600 0.547698 3 1 0 0.000000 -1.305000 -1.552587 4 1 0 0.000000 -2.517600 0.547698 5 1 0 0.000000 -0.912600 1.474345 6 6 0 0.000000 0.770000 -0.625940 7 6 0 0.000000 1.447600 0.547698 8 1 0 0.000000 0.912600 1.474345 9 1 0 0.000000 2.517600 0.547698 10 1 0 0.000000 1.305000 -1.552587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 2.105120 1.070000 2.425200 0.000000 5 H 2.105120 1.070000 3.052261 1.853294 0.000000 6 C 1.540000 2.509019 2.272510 3.490808 2.691159 7 C 2.509019 2.895200 3.462370 3.965200 2.535590 8 H 2.691159 2.535590 3.752342 3.553160 1.825200 9 H 3.490808 3.965200 4.361590 5.035200 3.553160 10 H 2.272510 3.462370 2.610000 4.361590 3.752342 6 7 8 9 10 6 C 0.000000 7 C 1.355200 0.000000 8 H 2.105120 1.070000 0.000000 9 H 2.105120 1.070000 1.853294 0.000000 10 H 1.070000 2.105120 3.052261 2.425200 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.770000 0.625940 2 6 0 0.000000 1.447600 -0.547698 3 1 0 0.000000 1.305000 1.552587 4 1 0 0.000000 2.517600 -0.547698 5 1 0 0.000000 0.912600 -1.474345 6 6 0 0.000000 -0.770000 0.625940 7 6 0 0.000000 -1.447600 -0.547698 8 1 0 0.000000 -0.912600 -1.474345 9 1 0 0.000000 -2.517600 -0.547698 10 1 0 0.000000 -1.305000 1.552587 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204517 6.1325016 4.6432668 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1021267520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=2.76D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.635356580234E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.31388 -1.12239 -0.87859 -0.71345 -0.62594 Alpha occ. eigenvalues -- -0.54526 -0.51585 -0.45695 -0.44344 -0.42844 Alpha occ. eigenvalues -- -0.34550 Alpha virt. eigenvalues -- 0.01875 0.07538 0.13920 0.15423 0.16409 Alpha virt. eigenvalues -- 0.17266 0.18747 0.19458 0.20378 0.20880 Alpha virt. eigenvalues -- 0.21778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138881 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.218153 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.872564 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.885508 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.884894 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138881 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 C 0.000000 0.000000 0.000000 0.000000 3 H 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 4.218153 0.000000 0.000000 0.000000 8 H 0.000000 0.884894 0.000000 0.000000 9 H 0.000000 0.000000 0.885508 0.000000 10 H 0.000000 0.000000 0.000000 0.872564 Mulliken charges: 1 1 C -0.138881 2 C -0.218153 3 H 0.127436 4 H 0.114492 5 H 0.115106 6 C -0.138881 7 C -0.218153 8 H 0.115106 9 H 0.114492 10 H 0.127436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011444 2 C 0.011444 6 C -0.011444 7 C 0.011444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0038 Tot= 0.0038 N-N= 7.010212675201D+01 E-N=-1.119049541746D+02 KE=-1.339283482232D+01 Symmetry A1 KE=-6.882769556525D+00 Symmetry A2 KE=-6.311990984362D-01 Symmetry B1 KE=-7.622110897271D-01 Symmetry B2 KE=-5.116655077628D+00 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 0.000000000 0.057032014 0.039625102 2 6 0.000000000 0.023589703 -0.045335864 3 1 0.000000000 -0.001541169 -0.019819290 4 1 0.000000000 -0.019114625 0.004675852 5 1 0.000000000 0.000015293 0.020854200 6 6 0.000000000 -0.057032014 0.039625102 7 6 0.000000000 -0.023589703 -0.045335864 8 1 0.000000000 -0.000015293 0.020854200 9 1 0.000000000 0.019114625 0.004675852 10 1 0.000000000 0.001541169 -0.019819290 ------------------------------------------------------------------- Cartesian Forces: Max 0.057032014 RMS 0.024016555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059981217 RMS 0.016348077 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 0.01459 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=-2.86228106D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.12637616 RMS(Int)= 0.00625365 Iteration 2 RMS(Cart)= 0.00876064 RMS(Int)= 0.00003017 Iteration 3 RMS(Cart)= 0.00004869 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.39D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R2 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447 R3 2.91018 -0.05998 0.00000 -0.18144 -0.18144 2.72874 R4 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726 R5 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479 R6 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R7 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447 R8 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479 R9 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726 A1 2.09440 -0.00322 0.00000 -0.00177 -0.00177 2.09262 A2 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520 A3 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537 A4 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079 A5 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918 A6 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321 A7 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520 A8 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537 A9 2.09440 -0.00322 0.00000 -0.00177 -0.00177 2.09262 A10 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918 A11 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079 A12 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.059981 0.000450 NO RMS Force 0.016348 0.000300 NO Maximum Displacement 0.335369 0.001800 NO RMS Displacement 0.130858 0.001200 NO Predicted change in Energy=-1.556256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.721994 -0.562053 2 6 0 0.000000 -1.493334 0.531289 3 1 0 0.000000 -1.181947 -1.552979 4 1 0 0.000000 -2.582411 0.428169 5 1 0 0.000000 -1.090070 1.546786 6 6 0 0.000000 0.721994 -0.562053 7 6 0 0.000000 1.493334 0.531289 8 1 0 0.000000 1.090070 1.546786 9 1 0 0.000000 2.582411 0.428169 10 1 0 0.000000 1.181947 -1.552979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338043 0.000000 3 H 1.092470 2.107400 0.000000 4 H 2.107532 1.093949 2.426159 0.000000 5 H 2.140719 1.092637 3.101126 1.865043 0.000000 6 C 1.443988 2.470440 2.146375 3.449585 2.780427 7 C 2.470440 2.986667 3.391356 4.077049 2.775826 8 H 2.780427 2.775826 3.843254 3.839065 2.180140 9 H 3.449585 4.077049 4.253861 5.164822 3.839065 10 H 2.146375 3.391356 2.363893 4.253861 3.843254 6 7 8 9 10 6 C 0.000000 7 C 1.338043 0.000000 8 H 2.140719 1.092637 0.000000 9 H 2.107532 1.093949 1.865043 0.000000 10 H 1.092470 2.107400 3.101126 2.426159 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.721994 0.577879 2 6 0 0.000000 1.493334 -0.515463 3 1 0 0.000000 1.181947 1.568805 4 1 0 0.000000 2.582411 -0.412343 5 1 0 0.000000 1.090070 -1.530960 6 6 0 0.000000 -0.721994 0.577879 7 6 0 0.000000 -1.493334 -0.515463 8 1 0 0.000000 -1.090070 -1.530960 9 1 0 0.000000 -2.582411 -0.412343 10 1 0 0.000000 -1.181947 1.568805 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7044802 5.9677711 4.6325148 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1509404451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "H:\Physicial computaional\Opt butadiene (semi empirical).chk" 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=1.92D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.493878246560E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-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 0.000000000 -0.001228276 0.009514475 2 6 0.000000000 0.001807084 -0.007900469 3 1 0.000000000 -0.003667636 -0.007821902 4 1 0.000000000 -0.003369334 0.003407780 5 1 0.000000000 -0.000625206 0.002800115 6 6 0.000000000 0.001228276 0.009514475 7 6 0.000000000 -0.001807084 -0.007900469 8 1 0.000000000 0.000625206 0.002800115 9 1 0.000000000 0.003369334 0.003407780 10 1 0.000000000 0.003667636 -0.007821902 ------------------------------------------------------------------- Cartesian Forces: Max 0.009514475 RMS 0.004191638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008639015 RMS 0.003002066 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= -1.41D-02 DEPred=-1.56D-02 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.09D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01514 0.01514 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15409 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16544 0.22000 0.22023 Eigenvalues --- 0.33248 0.35067 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38494 0.53930 0.54305 RFO step: Lambda=-1.09518386D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.02570. Iteration 1 RMS(Cart)= 0.01992407 RMS(Int)= 0.00008432 Iteration 2 RMS(Cart)= 0.00010118 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.23D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711 R2 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 R3 2.72874 0.00708 -0.00466 0.02370 0.01903 2.74778 R4 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722 R5 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283 R6 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711 R7 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 R8 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283 R9 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722 A1 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821 A2 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635 A3 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862 A4 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616 A5 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880 A6 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823 A7 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635 A8 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862 A9 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821 A10 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880 A11 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616 A12 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.008639 0.000450 NO RMS Force 0.003002 0.000300 NO Maximum Displacement 0.049460 0.001800 NO RMS Displacement 0.019877 0.001200 NO Predicted change in Energy=-5.610426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.727030 -0.558099 2 6 0 0.000000 -1.510075 0.525959 3 1 0 0.000000 -1.185832 -1.564264 4 1 0 0.000000 -2.605759 0.437901 5 1 0 0.000000 -1.116243 1.549716 6 6 0 0.000000 0.727030 -0.558099 7 6 0 0.000000 1.510075 0.525959 8 1 0 0.000000 1.116243 1.549716 9 1 0 0.000000 2.605759 0.437901 10 1 0 0.000000 1.185832 -1.564264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337289 0.000000 3 H 1.105833 2.115222 0.000000 4 H 2.126414 1.099217 2.454558 0.000000 5 H 2.143448 1.096897 3.114757 1.858706 0.000000 6 C 1.454060 2.485925 2.161344 3.478433 2.800096 7 C 2.485925 3.020150 3.411296 4.116776 2.818798 8 H 2.800096 2.818798 3.872520 3.884511 2.232485 9 H 3.478433 4.116776 4.287753 5.211518 3.884511 10 H 2.161344 3.411296 2.371664 4.287753 3.872520 6 7 8 9 10 6 C 0.000000 7 C 1.337289 0.000000 8 H 2.143448 1.096897 0.000000 9 H 2.126414 1.099217 1.858706 0.000000 10 H 1.105833 2.115222 3.114757 2.454558 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.727030 0.573466 2 6 0 0.000000 1.510075 -0.510591 3 1 0 0.000000 1.185832 1.579631 4 1 0 0.000000 2.605759 -0.422534 5 1 0 0.000000 1.116243 -1.534348 6 6 0 0.000000 -0.727030 0.573466 7 6 0 0.000000 -1.510075 -0.510591 8 1 0 0.000000 -1.116243 -1.534348 9 1 0 0.000000 -2.605759 -0.422534 10 1 0 0.000000 -1.185832 1.579631 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8198343 5.8462013 4.5644933 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9308057276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "H:\Physicial computaional\Opt butadiene (semi empirical).chk" 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=5.86D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488720674982E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-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 0.000000000 0.002775791 0.002212116 2 6 0.000000000 0.001724761 -0.003935901 3 1 0.000000000 0.000536251 0.000389078 4 1 0.000000000 0.000935081 0.001136040 5 1 0.000000000 -0.000382798 0.000198667 6 6 0.000000000 -0.002775791 0.002212116 7 6 0.000000000 -0.001724761 -0.003935901 8 1 0.000000000 0.000382798 0.000198667 9 1 0.000000000 -0.000935081 0.001136040 10 1 0.000000000 -0.000536251 0.000389078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003935901 RMS 0.001502321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005589086 RMS 0.001427872 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= -5.16D-04 DEPred=-5.61D-04 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 6.99D-02 DXNew= 8.4853D-01 2.0963D-01 Trust test= 9.19D-01 RLast= 6.99D-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 0.11517 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16524 0.22000 0.24217 Eigenvalues --- 0.31171 0.36992 0.37230 0.37230 0.37230 Eigenvalues --- 0.37825 0.42626 0.53930 0.61155 RFO step: Lambda=-1.84523059D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.06278. Iteration 1 RMS(Cart)= 0.01199576 RMS(Int)= 0.00006181 Iteration 2 RMS(Cart)= 0.00005999 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.19D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071 R2 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303 R3 2.74778 -0.00559 -0.00119 -0.01345 -0.01464 2.73313 R4 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638 R5 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441 R6 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071 R7 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303 R8 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441 R9 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638 A1 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197 A2 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288 A3 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833 A4 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816 A5 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754 A6 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748 A7 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288 A8 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833 A9 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197 A10 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754 A11 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816 A12 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.005589 0.000450 NO RMS Force 0.001428 0.000300 NO Maximum Displacement 0.027873 0.001800 NO RMS Displacement 0.012013 0.001200 NO Predicted change in Energy=-9.505959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.723156 -0.560908 2 6 0 0.000000 -1.500462 0.523107 3 1 0 0.000000 -1.182394 -1.568800 4 1 0 0.000000 -2.596933 0.452043 5 1 0 0.000000 -1.101493 1.545770 6 6 0 0.000000 0.723156 -0.560908 7 6 0 0.000000 1.500462 0.523107 8 1 0 0.000000 1.101493 1.545770 9 1 0 0.000000 2.596933 0.452043 10 1 0 0.000000 1.182394 -1.568800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333902 0.000000 3 H 1.107585 2.115949 0.000000 4 H 2.130049 1.098771 2.466723 0.000000 5 H 2.140382 1.097733 3.115621 1.852723 0.000000 6 C 1.446313 2.473776 2.155682 3.471176 2.787013 7 C 2.473776 3.000924 3.402028 4.098011 2.795713 8 H 2.787013 2.795713 3.862213 3.856759 2.202985 9 H 3.471176 4.098011 4.285687 5.193866 3.856759 10 H 2.155682 3.402028 2.364788 4.285687 3.862213 6 7 8 9 10 6 C 0.000000 7 C 1.333902 0.000000 8 H 2.140382 1.097733 0.000000 9 H 2.130049 1.098771 1.852723 0.000000 10 H 1.107585 2.115949 3.115621 2.466723 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.723156 0.574389 2 6 0 0.000000 1.500462 -0.509627 3 1 0 0.000000 1.182394 1.582280 4 1 0 0.000000 2.596933 -0.438562 5 1 0 0.000000 1.101493 -1.532290 6 6 0 0.000000 -0.723156 0.574389 7 6 0 0.000000 -1.500462 -0.509627 8 1 0 0.000000 -1.101493 -1.532290 9 1 0 0.000000 -2.596933 -0.438562 10 1 0 0.000000 -1.182394 1.582280 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7914517 5.9149183 4.6048841 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0372546614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "H:\Physicial computaional\Opt butadiene (semi empirical).chk" 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=1.53D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488204752357E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-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 0.000000000 -0.002425850 -0.002813168 2 6 0.000000000 -0.001846286 0.001297299 3 1 0.000000000 0.000416580 0.001304839 4 1 0.000000000 0.000708606 0.000131964 5 1 0.000000000 -0.000252638 0.000079066 6 6 0.000000000 0.002425850 -0.002813168 7 6 0.000000000 0.001846286 0.001297299 8 1 0.000000000 0.000252638 0.000079066 9 1 0.000000000 -0.000708606 0.000131964 10 1 0.000000000 -0.000416580 0.001304839 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813168 RMS 0.001193208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003399588 RMS 0.000886321 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= -5.16D-05 DEPred=-9.51D-05 R= 5.43D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 8.4853D-01 8.9976D-02 Trust test= 5.43D-01 RLast= 3.00D-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 0.10209 0.16000 0.16000 Eigenvalues --- 0.16000 0.16115 0.16495 0.22000 0.23309 Eigenvalues --- 0.36373 0.37230 0.37230 0.37230 0.37354 Eigenvalues --- 0.40396 0.42630 0.53930 0.75446 RFO step: Lambda=-1.57721728D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.31328. Iteration 1 RMS(Cart)= 0.00360077 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.02D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284 R2 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958 R3 2.73313 0.00340 0.00459 0.00105 0.00564 2.73877 R4 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459 R5 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413 R6 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284 R7 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958 R8 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413 R9 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459 A1 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096 A2 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396 A3 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 A4 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744 A5 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892 A6 2.00748 -0.00024 0.00337 -0.00403 -0.00066 2.00682 A7 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396 A8 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 A9 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096 A10 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892 A11 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744 A12 2.00748 -0.00024 0.00337 -0.00403 -0.00066 2.00682 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.003400 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.011105 0.001800 NO RMS Displacement 0.003601 0.001200 NO Predicted change in Energy=-2.167326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.724648 -0.561071 2 6 0 0.000000 -1.503776 0.523026 3 1 0 0.000000 -1.183070 -1.567326 4 1 0 0.000000 -2.599173 0.450061 5 1 0 0.000000 -1.107369 1.546523 6 6 0 0.000000 0.724648 -0.561071 7 6 0 0.000000 1.503776 0.523026 8 1 0 0.000000 1.107369 1.546523 9 1 0 0.000000 2.599173 0.450061 10 1 0 0.000000 1.183070 -1.567326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335031 0.000000 3 H 1.105758 2.114811 0.000000 4 H 2.129844 1.097825 2.464792 0.000000 5 H 2.142062 1.097581 3.114770 1.851407 0.000000 6 C 1.449296 2.478132 2.156835 3.474216 2.792533 7 C 2.478132 3.007552 3.404220 4.103598 2.804572 8 H 2.792533 2.804572 3.865510 3.865318 2.214738 9 H 3.474216 4.103598 4.286632 5.198347 3.865318 10 H 2.156835 3.404220 2.366140 4.286632 3.865510 6 7 8 9 10 6 C 0.000000 7 C 1.335031 0.000000 8 H 2.142062 1.097581 0.000000 9 H 2.129844 1.097825 1.851407 0.000000 10 H 1.105758 2.114811 3.114770 2.464792 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724648 0.574470 2 6 0 0.000000 1.503776 -0.509627 3 1 0 0.000000 1.183070 1.580726 4 1 0 0.000000 2.599173 -0.436662 5 1 0 0.000000 1.107369 -1.533124 6 6 0 0.000000 -0.724648 0.574470 7 6 0 0.000000 -1.503776 -0.509627 8 1 0 0.000000 -1.107369 -1.533124 9 1 0 0.000000 -2.599173 -0.436662 10 1 0 0.000000 -1.183070 1.580726 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7964930 5.8912254 4.5907569 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0038918243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "H:\Physicial computaional\Opt butadiene (semi empirical).chk" 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=4.67D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487977118989E-01 A.U. after 8 cycles NFock= 7 Conv=0.74D-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 0.000000000 -0.000224688 -0.000344345 2 6 0.000000000 0.000001385 -0.000013932 3 1 0.000000000 0.000113098 0.000271466 4 1 0.000000000 0.000072483 0.000042398 5 1 0.000000000 -0.000024160 0.000044413 6 6 0.000000000 0.000224688 -0.000344345 7 6 0.000000000 -0.000001385 -0.000013932 8 1 0.000000000 0.000024160 0.000044413 9 1 0.000000000 -0.000072483 0.000042398 10 1 0.000000000 -0.000113098 0.000271466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344345 RMS 0.000133003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293926 RMS 0.000089330 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.28D-05 DEPred=-2.17D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-03 DXNew= 8.4853D-01 2.7057D-02 Trust test= 1.05D+00 RLast= 9.02D-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 0.10115 0.16000 0.16000 Eigenvalues --- 0.16000 0.16060 0.16650 0.22000 0.24622 Eigenvalues --- 0.35882 0.36929 0.37230 0.37230 0.37230 Eigenvalues --- 0.37566 0.43031 0.53930 0.76858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.95894518D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05935 -0.05935 Iteration 1 RMS(Cart)= 0.00088900 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.15D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292 R2 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870 R3 2.73877 0.00006 0.00033 -0.00002 0.00032 2.73909 R4 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433 R5 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424 R6 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292 R7 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870 R8 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424 R9 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433 A1 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124 A2 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327 A3 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 A4 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771 A5 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914 A6 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633 A7 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327 A8 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 A9 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124 A10 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914 A11 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771 A12 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000294 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.002124 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-4.807171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.724732 -0.561715 2 6 0 0.000000 -1.503144 0.522946 3 1 0 0.000000 -1.183360 -1.567366 4 1 0 0.000000 -2.598476 0.451034 5 1 0 0.000000 -1.106245 1.546313 6 6 0 0.000000 0.724732 -0.561715 7 6 0 0.000000 1.503144 0.522946 8 1 0 0.000000 1.106245 1.546313 9 1 0 0.000000 2.598476 0.451034 10 1 0 0.000000 1.183360 -1.567366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 H 1.105294 2.114632 0.000000 4 H 2.129925 1.097690 2.465054 0.000000 5 H 2.142274 1.097638 3.114634 1.851051 0.000000 6 C 1.449464 2.477886 2.156884 3.474100 2.792179 7 C 2.477886 3.006288 3.403925 4.102251 2.802890 8 H 2.792179 2.802890 3.864879 3.863237 2.212491 9 H 3.474100 4.102251 4.286750 5.196953 3.863237 10 H 2.156884 3.403925 2.366720 4.286750 3.864879 6 7 8 9 10 6 C 0.000000 7 C 1.335071 0.000000 8 H 2.142274 1.097638 0.000000 9 H 2.129925 1.097690 1.851051 0.000000 10 H 1.105294 2.114632 3.114634 2.465054 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724732 0.574873 2 6 0 0.000000 1.503144 -0.509788 3 1 0 0.000000 1.183360 1.580524 4 1 0 0.000000 2.598476 -0.437876 5 1 0 0.000000 1.106245 -1.533155 6 6 0 0.000000 -0.724732 0.574873 7 6 0 0.000000 -1.503144 -0.509788 8 1 0 0.000000 -1.106245 -1.533155 9 1 0 0.000000 -2.598476 -0.437876 10 1 0 0.000000 -1.183360 1.580524 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0073641343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "H:\Physicial computaional\Opt butadiene (semi empirical).chk" 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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. Fock symm off for IB=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=7.82D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971853442E-01 A.U. after 8 cycles NFock= 7 Conv=0.18D-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 0.000000000 -0.000030970 -0.000025289 2 6 0.000000000 0.000046792 0.000006900 3 1 0.000000000 0.000008089 0.000015028 4 1 0.000000000 -0.000019635 0.000001352 5 1 0.000000000 -0.000007129 0.000002009 6 6 0.000000000 0.000030970 -0.000025289 7 6 0.000000000 -0.000046792 0.000006900 8 1 0.000000000 0.000007129 0.000002009 9 1 0.000000000 0.000019635 0.000001352 10 1 0.000000000 -0.000008089 0.000015028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046792 RMS 0.000017453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030097 RMS 0.000011462 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.27D-07 DEPred=-4.81D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.99D-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 0.10174 0.15818 0.16000 Eigenvalues --- 0.16000 0.16000 0.16365 0.22000 0.22678 Eigenvalues --- 0.35749 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.39121 0.43319 0.53930 0.76611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.99383989D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12486 -0.13201 0.00715 Iteration 1 RMS(Cart)= 0.00016184 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.72D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292 R2 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863 R3 2.73909 0.00000 0.00000 0.00004 0.00004 2.73913 R4 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438 R5 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424 R6 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292 R7 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863 R8 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424 R9 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438 A1 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132 A2 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313 A3 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873 A4 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771 A5 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921 A6 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626 A7 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313 A8 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873 A9 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132 A10 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921 A11 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771 A12 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-9.691189D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1053 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4495 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0976 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3351 -DE/DX = 0.0 ! ! R7 R(6,10) 1.1053 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0976 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.8193 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.6653 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.5154 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.909 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.1366 -DE/DX = 0.0 ! ! A6 A(4,2,5) 114.9544 -DE/DX = 0.0 ! ! A7 A(1,6,7) 125.6653 -DE/DX = 0.0 ! ! A8 A(1,6,10) 114.5154 -DE/DX = 0.0 ! ! A9 A(7,6,10) 119.8193 -DE/DX = 0.0 ! ! A10 A(6,7,8) 123.1366 -DE/DX = 0.0 ! ! A11 A(6,7,9) 121.909 -DE/DX = 0.0 ! ! A12 A(8,7,9) 114.9544 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,6,7,8) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,7,9) 180.0 -DE/DX = 0.0 ! ! D11 D(10,6,7,8) 180.0 -DE/DX = 0.0 ! ! D12 D(10,6,7,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.724732 -0.561715 2 6 0 0.000000 -1.503144 0.522946 3 1 0 0.000000 -1.183360 -1.567366 4 1 0 0.000000 -2.598476 0.451034 5 1 0 0.000000 -1.106245 1.546313 6 6 0 0.000000 0.724732 -0.561715 7 6 0 0.000000 1.503144 0.522946 8 1 0 0.000000 1.106245 1.546313 9 1 0 0.000000 2.598476 0.451034 10 1 0 0.000000 1.183360 -1.567366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 H 1.105294 2.114632 0.000000 4 H 2.129925 1.097690 2.465054 0.000000 5 H 2.142274 1.097638 3.114634 1.851051 0.000000 6 C 1.449464 2.477886 2.156884 3.474100 2.792179 7 C 2.477886 3.006288 3.403925 4.102251 2.802890 8 H 2.792179 2.802890 3.864879 3.863237 2.212491 9 H 3.474100 4.102251 4.286750 5.196953 3.863237 10 H 2.156884 3.403925 2.366720 4.286750 3.864879 6 7 8 9 10 6 C 0.000000 7 C 1.335071 0.000000 8 H 2.142274 1.097638 0.000000 9 H 2.129925 1.097690 1.851051 0.000000 10 H 1.105294 2.114632 3.114634 2.465054 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724732 0.574873 2 6 0 0.000000 1.503144 -0.509788 3 1 0 0.000000 1.183360 1.580524 4 1 0 0.000000 2.598476 -0.437876 5 1 0 0.000000 1.106245 -1.533155 6 6 0 0.000000 -0.724732 0.574873 7 6 0 0.000000 -1.503144 -0.509788 8 1 0 0.000000 -1.106245 -1.533155 9 1 0 0.000000 -2.598476 -0.437876 10 1 0 0.000000 -1.183360 1.580524 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.32733 -1.12531 -0.88834 -0.70104 -0.61967 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44831 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14520 0.15733 Alpha virt. eigenvalues -- 0.16931 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 4.136325 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207979 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.880349 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887322 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888025 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136325 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 C 0.000000 0.000000 0.000000 0.000000 3 H 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 4.207979 0.000000 0.000000 0.000000 8 H 0.000000 0.888025 0.000000 0.000000 9 H 0.000000 0.000000 0.887322 0.000000 10 H 0.000000 0.000000 0.000000 0.880349 Mulliken charges: 1 1 C -0.136325 2 C -0.207979 3 H 0.119651 4 H 0.112678 5 H 0.111975 6 C -0.136325 7 C -0.207979 8 H 0.111975 9 H 0.112678 10 H 0.119651 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016674 2 C 0.016674 6 C -0.016674 7 C 0.016674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0414 Tot= 0.0414 N-N= 7.000736413426D+01 E-N=-1.117213006924D+02 KE=-1.339903652533D+01 Symmetry A1 KE=-6.891244459994D+00 Symmetry A2 KE=-6.295779179560D-01 Symmetry B1 KE=-7.796133109667D-01 Symmetry B2 KE=-5.098600836409D+00 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RAM1|ZDO|C4H6|KWL11|17-Mar-2014| 0||# opt am1 geom=connectivity||Title Card Required||0,1|C,0.,-0.72473 17814,-0.5617149446|C,0.,-1.5031440164,0.5229461981|H,0.,-1.1833597893 ,-1.5673661014|H,0.,-2.5984762513,0.4510339956|H,0.,-1.1062453757,1.54 63134124|C,0.,0.7247317814,-0.5617149446|C,0.,1.5031440164,0.522946198 1|H,0.,1.1062453757,1.5463134124|H,0.,2.5984762513,0.4510339956|H,0.,1 .1833597893,-1.5673661014||Version=EM64W-G09RevD.01|State=1-A1|HF=0.04 87972|RMSD=1.789e-009|RMSF=1.745e-005|Dipole=0.,0.,0.0162964|PG=C02V [ SGV(C4H6)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 19:14:20 2014.