Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5896. 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 20-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercise 1\opt_mp6_butadiene.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 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=3900000,71=1,75=-5/1,2,3; 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=3900000,71=1,75=-5,135=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 -0.81465 -1.37085 0.00003 C 0.56662 1.17361 -0.00157 C -0.78811 1.13803 -0.00141 C -1.52283 -0.21541 -0.00056 H -1.32513 -2.31123 0.00061 H 1.0771 2.11398 -0.00216 H -1.34726 2.05031 -0.00188 H -2.59246 -0.24351 -0.00044 H 1.12577 0.26133 -0.0011 H 0.25498 -1.34276 -0.00009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3552 estimate D2E/DX2 ! ! R2 R(1,5) 1.07 estimate D2E/DX2 ! ! R3 R(1,10) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3552 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,7) 1.07 estimate D2E/DX2 ! ! R9 R(4,8) 1.07 estimate D2E/DX2 ! ! A1 A(4,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(4,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(3,2,6) 120.0 estimate D2E/DX2 ! ! A5 A(3,2,9) 120.0 estimate D2E/DX2 ! ! A6 A(6,2,9) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.0 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,8) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -179.9998 estimate D2E/DX2 ! ! D2 D(5,1,4,8) 0.0002 estimate D2E/DX2 ! ! D3 D(10,1,4,3) 0.0001 estimate D2E/DX2 ! ! D4 D(10,1,4,8) -179.9998 estimate D2E/DX2 ! ! D5 D(6,2,3,4) 180.0 estimate D2E/DX2 ! ! D6 D(6,2,3,7) -0.0001 estimate D2E/DX2 ! ! D7 D(9,2,3,4) -0.0001 estimate D2E/DX2 ! ! D8 D(9,2,3,7) 179.9999 estimate D2E/DX2 ! ! D9 D(2,3,4,1) 0.0 estimate D2E/DX2 ! ! D10 D(2,3,4,8) 180.0 estimate D2E/DX2 ! ! D11 D(7,3,4,1) -179.9999 estimate D2E/DX2 ! ! D12 D(7,3,4,8) 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 -0.814647 -1.370853 0.000028 2 6 0 0.566618 1.173609 -0.001566 3 6 0 -0.788115 1.138025 -0.001410 4 6 0 -1.522830 -0.215412 -0.000563 5 1 0 -1.325131 -2.311228 0.000614 6 1 0 1.077102 2.113984 -0.002155 7 1 0 -1.347262 2.050305 -0.001875 8 1 0 -2.592461 -0.243507 -0.000439 9 1 0 1.125765 0.261329 -0.001099 10 1 0 0.254984 -1.342757 -0.000093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.895200 0.000000 3 C 2.509019 1.355200 0.000000 4 C 1.355200 2.509019 1.540000 0.000000 5 H 1.070000 3.965200 3.490808 2.105120 0.000000 6 H 3.965200 1.070000 2.105120 3.490808 5.035200 7 H 3.462370 2.105120 1.070000 2.272510 4.361590 8 H 2.105120 3.462370 2.272510 1.070000 2.425200 9 H 2.535590 1.070000 2.105120 2.691159 3.553160 10 H 1.070000 2.535590 2.691159 2.105120 1.853294 6 7 8 9 10 6 H 0.000000 7 H 2.425200 0.000000 8 H 4.361590 2.610000 0.000000 9 H 1.853294 3.052261 3.752342 0.000000 10 H 3.553160 3.752342 3.052261 1.825200 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447600 -0.547698 0.000000 2 6 0 1.447600 -0.547698 0.000000 3 6 0 0.770000 0.625940 0.000000 4 6 0 -0.770000 0.625940 0.000000 5 1 0 -2.517600 -0.547698 -0.000002 6 1 0 2.517600 -0.547698 -0.000001 7 1 0 1.305000 1.552587 0.000001 8 1 0 -1.305000 1.552587 0.000001 9 1 0 0.912600 -1.474345 0.000001 10 1 0 -0.912600 -1.474345 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204517 6.1325016 4.6432668 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7741855224 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.558669226759E-01 A.U. after 12 cycles NFock= 11 Conv=0.16D-08 -V/T= 1.0043 ********************************************************************** 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 -- -1.03039 -0.93471 -0.79724 -0.67835 -0.62927 Alpha occ. eigenvalues -- -0.54396 -0.52106 -0.46237 -0.44610 -0.42804 Alpha occ. eigenvalues -- -0.35268 Alpha virt. eigenvalues -- 0.01112 0.06528 0.14705 0.18984 0.20944 Alpha virt. eigenvalues -- 0.21605 0.21832 0.22617 0.23490 0.23693 Alpha virt. eigenvalues -- 0.24999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.332310 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.332310 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.109057 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.109057 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850201 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850201 7 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.862765 0.000000 0.000000 0.000000 8 H 0.000000 0.862765 0.000000 0.000000 9 H 0.000000 0.000000 0.845667 0.000000 10 H 0.000000 0.000000 0.000000 0.845667 Mulliken charges: 1 1 C -0.332310 2 C -0.332310 3 C -0.109057 4 C -0.109057 5 H 0.149799 6 H 0.149799 7 H 0.137235 8 H 0.137235 9 H 0.154333 10 H 0.154333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028178 2 C -0.028178 3 C 0.028178 4 C 0.028178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1363 Z= 0.0000 Tot= 0.1363 N-N= 7.077418552243D+01 E-N=-1.146937794723D+02 KE=-1.309452846870D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.022274086 0.028278484 -0.000014000 2 6 -0.035848191 0.003273281 0.000001715 3 6 0.007488460 -0.042398562 0.000023628 4 6 0.039634235 0.016817937 -0.000013512 5 1 0.003822243 -0.006726573 0.000003539 6 1 0.007723047 0.000459195 -0.000001017 7 1 -0.010237593 0.000845671 0.000000472 8 1 -0.006286342 0.008124370 -0.000004096 9 1 0.010078804 -0.000487430 -0.000000774 10 1 0.005899423 -0.008186373 0.000004044 ------------------------------------------------------------------- Cartesian Forces: Max 0.042398562 RMS 0.015092433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043588339 RMS 0.010909952 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=-1.40153911D-02 EMin= 2.36824170D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08684577 RMS(Int)= 0.00323284 Iteration 2 RMS(Cart)= 0.00365166 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.01795 0.00000 -0.03245 -0.03245 2.52851 R2 2.02201 0.00409 0.00000 0.01058 0.01058 2.03259 R3 2.02201 0.00568 0.00000 0.01471 0.01471 2.03672 R4 2.56096 -0.01795 0.00000 -0.03245 -0.03245 2.52851 R5 2.02201 0.00409 0.00000 0.01058 0.01058 2.03259 R6 2.02201 0.00568 0.00000 0.01471 0.01471 2.03672 R7 2.91018 -0.04359 0.00000 -0.14568 -0.14568 2.76450 R8 2.02201 0.00607 0.00000 0.01571 0.01571 2.03772 R9 2.02201 0.00607 0.00000 0.01571 0.01571 2.03772 A1 2.09440 0.00323 0.00000 0.01858 0.01858 2.11298 A2 2.09440 0.00681 0.00000 0.03915 0.03915 2.13355 A3 2.09440 -0.01005 0.00000 -0.05774 -0.05774 2.03666 A4 2.09440 0.00323 0.00000 0.01858 0.01858 2.11298 A5 2.09440 0.00681 0.00000 0.03915 0.03915 2.13355 A6 2.09440 -0.01005 0.00000 -0.05774 -0.05774 2.03666 A7 2.09440 0.01432 0.00000 0.06119 0.06119 2.15558 A8 2.09440 0.00122 0.00000 0.01755 0.01755 2.11195 A9 2.09440 -0.01554 0.00000 -0.07874 -0.07874 2.01566 A10 2.09440 0.01432 0.00000 0.06119 0.06119 2.15558 A11 2.09440 0.00122 0.00000 0.01755 0.01755 2.11195 A12 2.09440 -0.01554 0.00000 -0.07874 -0.07874 2.01566 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 0.043588 0.000450 NO RMS Force 0.010910 0.000300 NO Maximum Displacement 0.226841 0.001800 NO RMS Displacement 0.087476 0.001200 NO Predicted change in Energy=-7.395962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839325 -1.383028 0.000037 2 6 0 0.563384 1.200937 -0.001581 3 6 0 -0.769532 1.084079 -0.001381 4 6 0 -1.467468 -0.201607 -0.000576 5 1 0 -1.392275 -2.305612 0.000618 6 1 0 1.035815 2.167231 -0.002182 7 1 0 -1.403593 1.956278 -0.001816 8 1 0 -2.544299 -0.145046 -0.000501 9 1 0 1.215815 0.343060 -0.001155 10 1 0 0.235503 -1.462796 -0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.940148 0.000000 3 C 2.468094 1.338028 0.000000 4 C 1.338028 2.468094 1.462909 0.000000 5 H 1.075600 4.015033 3.446421 2.105349 0.000000 6 H 4.015033 1.075600 2.105349 3.446421 5.089396 7 H 3.386645 2.107021 1.078316 2.158830 4.261906 8 H 2.107021 3.386645 2.158830 1.078316 2.448512 9 H 2.683837 1.077784 2.119129 2.738004 3.717203 10 H 1.077784 2.683837 2.738004 2.119129 1.833030 6 7 8 9 10 6 H 0.000000 7 H 2.448512 0.000000 8 H 4.261906 2.390978 0.000000 9 H 1.833030 3.076323 3.791663 0.000000 10 H 3.717203 3.791663 3.076323 2.054782 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470074 -0.523088 0.000000 2 6 0 1.470074 -0.523088 0.000000 3 6 0 0.731455 0.592601 0.000000 4 6 0 -0.731455 0.592601 0.000000 5 1 0 -2.544698 -0.477279 -0.000001 6 1 0 2.544698 -0.477279 -0.000001 7 1 0 1.195489 1.565965 0.000000 8 1 0 -1.195489 1.565965 0.000000 9 1 0 1.027391 -1.505763 0.000000 10 1 0 -1.027391 -1.505763 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2519406 6.1059648 4.6914819 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.0490875675 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercise 1\opt_mp6_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.480177286846E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.005475397 0.003890777 -0.000001680 2 6 -0.006245593 0.002471979 -0.000000812 3 6 0.006027685 -0.002528132 0.000000864 4 6 0.005403775 -0.003677453 0.000001604 5 1 0.002374495 -0.004324402 0.000002267 6 1 0.004919932 0.000364612 -0.000000671 7 1 -0.004714953 0.005927469 -0.000002932 8 1 -0.007539259 0.000724747 0.000000299 9 1 0.004083295 0.001262194 -0.000001140 10 1 0.001166020 -0.004111792 0.000002201 ------------------------------------------------------------------- Cartesian Forces: Max 0.007539259 RMS 0.003538487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008531691 RMS 0.003653403 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= -7.85D-03 DEPred=-7.40D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D-01 7.0616D-01 Trust test= 1.06D+00 RLast= 2.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01522 0.01522 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.12859 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16359 0.19950 0.22000 Eigenvalues --- 0.33461 0.36990 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39217 0.53930 0.57558 RFO step: Lambda=-1.91613323D-03 EMin= 2.36824170D-03 Quartic linear search produced a step of 0.07292. Iteration 1 RMS(Cart)= 0.06082027 RMS(Int)= 0.00099808 Iteration 2 RMS(Cart)= 0.00114764 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52851 0.00311 -0.00237 0.00435 0.00198 2.53049 R2 2.03259 0.00249 0.00077 0.00768 0.00845 2.04104 R3 2.03672 0.00147 0.00107 0.00497 0.00604 2.04276 R4 2.52851 0.00311 -0.00237 0.00435 0.00198 2.53049 R5 2.03259 0.00249 0.00077 0.00768 0.00845 2.04104 R6 2.03672 0.00147 0.00107 0.00497 0.00604 2.04276 R7 2.76450 0.00853 -0.01062 0.02463 0.01401 2.77851 R8 2.03772 0.00757 0.00115 0.02249 0.02363 2.06135 R9 2.03772 0.00757 0.00115 0.02249 0.02363 2.06135 A1 2.11298 0.00305 0.00136 0.02089 0.02225 2.13523 A2 2.13355 0.00256 0.00285 0.01851 0.02137 2.15491 A3 2.03666 -0.00561 -0.00421 -0.03940 -0.04361 1.99304 A4 2.11298 0.00305 0.00136 0.02089 0.02225 2.13523 A5 2.13355 0.00256 0.00285 0.01851 0.02137 2.15491 A6 2.03666 -0.00561 -0.00421 -0.03940 -0.04361 1.99304 A7 2.15558 0.00638 0.00446 0.03358 0.03804 2.19363 A8 2.11195 -0.00285 0.00128 -0.01268 -0.01140 2.10055 A9 2.01566 -0.00352 -0.00574 -0.02090 -0.02664 1.98901 A10 2.15558 0.00638 0.00446 0.03358 0.03804 2.19363 A11 2.11195 -0.00285 0.00128 -0.01268 -0.01140 2.10055 A12 2.01566 -0.00352 -0.00574 -0.02090 -0.02664 1.98901 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 0.008532 0.000450 NO RMS Force 0.003653 0.000300 NO Maximum Displacement 0.190148 0.001800 NO RMS Displacement 0.061164 0.001200 NO Predicted change in Energy=-1.040651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868928 -1.419548 0.000061 2 6 0 0.577882 1.245656 -0.001608 3 6 0 -0.750663 1.078055 -0.001380 4 6 0 -1.452137 -0.214147 -0.000571 5 1 0 -1.438739 -2.337082 0.000642 6 1 0 1.036892 2.223339 -0.002213 7 1 0 -1.415355 1.942969 -0.001808 8 1 0 -2.539546 -0.127931 -0.000512 9 1 0 1.282182 0.425604 -0.001209 10 1 0 0.202438 -1.563418 0.000037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.032585 0.000000 3 C 2.500401 1.339076 0.000000 4 C 1.339076 2.500401 1.470324 0.000000 5 H 1.080072 4.111299 3.483764 2.122977 0.000000 6 H 4.111299 1.080072 2.122977 3.483764 5.189046 7 H 3.406626 2.111692 1.090822 2.157430 4.280115 8 H 2.111692 3.406626 2.157430 1.090822 2.468223 9 H 2.834053 1.080982 2.134983 2.808164 3.877609 10 H 1.080982 2.834053 2.808164 2.134983 1.814392 6 7 8 9 10 6 H 0.000000 7 H 2.468223 0.000000 8 H 4.280115 2.356360 0.000000 9 H 1.814392 3.095012 3.861607 0.000000 10 H 3.877609 3.861607 3.095012 2.263197 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516292 -0.510874 0.000000 2 6 0 1.516292 -0.510874 0.000000 3 6 0 0.735162 0.576765 0.000000 4 6 0 -0.735162 0.576765 0.000000 5 1 0 -2.594523 -0.447836 -0.000001 6 1 0 2.594523 -0.447836 0.000000 7 1 0 1.178180 1.573574 0.000000 8 1 0 -1.178180 1.573574 0.000000 9 1 0 1.131598 -1.521088 0.000000 10 1 0 -1.131598 -1.521088 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8016664 5.8024181 4.5368960 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6295441898 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercise 1\opt_mp6_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.470247274631E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001975058 0.005853049 -0.000003152 2 6 -0.005984227 -0.001532340 0.000001494 3 6 0.004484483 -0.002500552 0.000001009 4 6 0.004539950 -0.002398374 0.000000909 5 1 0.001008606 -0.000603219 0.000000257 6 1 0.001055312 -0.000517181 0.000000186 7 1 -0.000865893 0.001680936 -0.000000888 8 1 -0.001881320 -0.000189607 0.000000289 9 1 0.000249037 0.000914114 -0.000000563 10 1 -0.000630891 -0.000706824 0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.005984227 RMS 0.002166048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004785186 RMS 0.001488345 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= -9.93D-04 DEPred=-1.04D-03 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.4853D-01 3.2614D-01 Trust test= 9.54D-01 RLast= 1.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01529 0.01529 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10580 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16512 0.22000 0.22529 Eigenvalues --- 0.33187 0.37104 0.37230 0.37230 0.37230 Eigenvalues --- 0.37268 0.38162 0.53930 0.63002 RFO step: Lambda=-2.09781110D-04 EMin= 2.36824170D-03 Quartic linear search produced a step of 0.00238. Iteration 1 RMS(Cart)= 0.00763970 RMS(Int)= 0.00004012 Iteration 2 RMS(Cart)= 0.00003704 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53049 -0.00479 0.00000 -0.00902 -0.00901 2.52147 R2 2.04104 -0.00002 0.00002 0.00109 0.00111 2.04215 R3 2.04276 -0.00053 0.00001 -0.00063 -0.00062 2.04214 R4 2.53049 -0.00479 0.00000 -0.00902 -0.00901 2.52147 R5 2.04104 -0.00002 0.00002 0.00109 0.00111 2.04215 R6 2.04276 -0.00053 0.00001 -0.00063 -0.00062 2.04214 R7 2.77851 -0.00222 0.00003 -0.00658 -0.00655 2.77196 R8 2.06135 0.00186 0.00006 0.00833 0.00838 2.06974 R9 2.06135 0.00186 0.00006 0.00833 0.00838 2.06974 A1 2.13523 0.00106 0.00005 0.00983 0.00988 2.14511 A2 2.15491 0.00027 0.00005 0.00460 0.00465 2.15956 A3 1.99304 -0.00133 -0.00010 -0.01443 -0.01453 1.97851 A4 2.13523 0.00106 0.00005 0.00983 0.00988 2.14511 A5 2.15491 0.00027 0.00005 0.00460 0.00465 2.15956 A6 1.99304 -0.00133 -0.00010 -0.01443 -0.01453 1.97851 A7 2.19363 -0.00167 0.00009 -0.00271 -0.00262 2.19100 A8 2.10055 0.00049 -0.00003 0.00017 0.00015 2.10069 A9 1.98901 0.00119 -0.00006 0.00254 0.00248 1.99149 A10 2.19363 -0.00167 0.00009 -0.00271 -0.00262 2.19100 A11 2.10055 0.00049 -0.00003 0.00017 0.00015 2.10069 A12 1.98901 0.00119 -0.00006 0.00254 0.00248 1.99149 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 0.004785 0.000450 NO RMS Force 0.001488 0.000300 NO Maximum Displacement 0.022957 0.001800 NO RMS Displacement 0.007652 0.001200 NO Predicted change in Energy=-1.049592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867991 -1.411680 0.000056 2 6 0 0.571795 1.240585 -0.001604 3 6 0 -0.752452 1.077054 -0.001379 4 6 0 -1.452273 -0.212102 -0.000572 5 1 0 -1.426591 -2.336771 0.000641 6 1 0 1.043250 2.212982 -0.002207 7 1 0 -1.417695 1.947136 -0.001810 8 1 0 -2.544316 -0.128240 -0.000512 9 1 0 1.277542 0.422211 -0.001207 10 1 0 0.202756 -1.557679 0.000034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.017863 0.000000 3 C 2.491415 1.334306 0.000000 4 C 1.334306 2.491415 1.466858 0.000000 5 H 1.080661 4.097685 3.479751 2.124825 0.000000 6 H 4.097685 1.080661 2.124825 3.479751 5.176908 7 H 3.403502 2.111228 1.095259 2.159516 4.283918 8 H 2.111228 3.403502 2.159516 1.095259 2.475262 9 H 2.822494 1.080655 2.133002 2.802542 3.863201 10 H 1.080655 2.822494 2.802542 2.133002 1.806034 6 7 8 9 10 6 H 0.000000 7 H 2.475262 0.000000 8 H 4.283918 2.361454 0.000000 9 H 1.806034 3.096724 3.861295 0.000000 10 H 3.863201 3.861295 3.096724 2.252805 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508931 -0.509285 0.000000 2 6 0 1.508931 -0.509285 0.000000 3 6 0 0.733429 0.576518 0.000000 4 6 0 -0.733429 0.576518 0.000000 5 1 0 -2.588454 -0.459706 0.000000 6 1 0 2.588454 -0.459706 0.000000 7 1 0 1.180727 1.576276 0.000001 8 1 0 -1.180727 1.576276 -0.000001 9 1 0 1.126402 -1.519972 -0.000001 10 1 0 -1.126402 -1.519972 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8138156 5.8474319 4.5649541 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7023973983 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercise 1\opt_mp6_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.469255163979E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000519279 -0.000870552 0.000000450 2 6 0.001012920 0.000038795 -0.000000135 3 6 -0.001116477 0.000987400 -0.000000473 4 6 -0.001436245 0.000398349 -0.000000074 5 1 0.000311535 -0.000075718 0.000000011 6 1 0.000233212 -0.000219999 0.000000110 7 1 0.000199183 0.000078484 -0.000000057 8 1 0.000042695 -0.000209787 0.000000113 9 1 0.000218274 0.000123167 -0.000000084 10 1 0.000015624 -0.000250139 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436245 RMS 0.000480307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001446253 RMS 0.000470664 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= -9.92D-05 DEPred=-1.05D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 8.4853D-01 9.6568D-02 Trust test= 9.45D-01 RLast= 3.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01528 0.01528 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09766 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16137 0.21727 0.22000 Eigenvalues --- 0.33854 0.36561 0.37230 0.37230 0.37230 Eigenvalues --- 0.37265 0.37399 0.53930 0.75437 RFO step: Lambda=-1.73101235D-05 EMin= 2.36824170D-03 Quartic linear search produced a step of -0.05344. Iteration 1 RMS(Cart)= 0.00436219 RMS(Int)= 0.00000737 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52147 0.00145 0.00048 0.00130 0.00178 2.52325 R2 2.04215 -0.00010 -0.00006 -0.00023 -0.00029 2.04187 R3 2.04214 0.00005 0.00003 0.00000 0.00003 2.04218 R4 2.52147 0.00145 0.00048 0.00130 0.00178 2.52325 R5 2.04215 -0.00010 -0.00006 -0.00023 -0.00029 2.04187 R6 2.04214 0.00005 0.00003 0.00000 0.00003 2.04218 R7 2.77196 0.00115 0.00035 0.00207 0.00242 2.77438 R8 2.06974 -0.00006 -0.00045 0.00043 -0.00002 2.06972 R9 2.06974 -0.00006 -0.00045 0.00043 -0.00002 2.06972 A1 2.14511 0.00025 -0.00053 0.00224 0.00171 2.14682 A2 2.15956 0.00013 -0.00025 0.00106 0.00081 2.16038 A3 1.97851 -0.00038 0.00078 -0.00330 -0.00252 1.97599 A4 2.14511 0.00025 -0.00053 0.00224 0.00171 2.14682 A5 2.15956 0.00013 -0.00025 0.00106 0.00081 2.16038 A6 1.97851 -0.00038 0.00078 -0.00330 -0.00252 1.97599 A7 2.19100 -0.00062 0.00014 -0.00334 -0.00320 2.18780 A8 2.10069 0.00010 -0.00001 0.00041 0.00041 2.10110 A9 1.99149 0.00052 -0.00013 0.00293 0.00280 1.99429 A10 2.19100 -0.00062 0.00014 -0.00334 -0.00320 2.18780 A11 2.10069 0.00010 -0.00001 0.00041 0.00041 2.10110 A12 1.99149 0.00052 -0.00013 0.00293 0.00280 1.99429 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 0.001446 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.011099 0.001800 NO RMS Displacement 0.004367 0.001200 NO Predicted change in Energy=-8.962884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866752 -1.409737 0.000055 2 6 0 0.570841 1.238486 -0.001603 3 6 0 -0.754857 1.079088 -0.001380 4 6 0 -1.455288 -0.211193 -0.000572 5 1 0 -1.420718 -2.337433 0.000641 6 1 0 1.047005 2.208418 -0.002205 7 1 0 -1.417656 1.951019 -0.001812 8 1 0 -2.547551 -0.130388 -0.000510 9 1 0 1.274640 0.418412 -0.001204 10 1 0 0.204360 -1.553176 0.000031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.013264 0.000000 3 C 2.491339 1.335247 0.000000 4 C 1.335247 2.491339 1.468138 0.000000 5 H 1.080509 4.093106 3.480803 2.126522 0.000000 6 H 4.093106 1.080509 2.126522 3.480803 5.172468 7 H 3.405611 2.112302 1.095247 2.162540 4.288455 8 H 2.112302 3.405611 2.162540 1.095247 2.478065 9 H 2.815615 1.080673 2.134327 2.801591 3.854821 10 H 1.080673 2.815615 2.801591 2.134327 1.804422 6 7 8 9 10 6 H 0.000000 7 H 2.478065 0.000000 8 H 4.288455 2.368316 0.000000 9 H 1.804422 3.097957 3.861389 0.000000 10 H 3.854821 3.861389 3.097957 2.243359 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506632 -0.510421 0.000000 2 6 0 1.506632 -0.510421 0.000000 3 6 0 0.734069 0.578629 0.000000 4 6 0 -0.734069 0.578629 0.000000 5 1 0 -2.586234 -0.466158 0.000000 6 1 0 2.586234 -0.466158 0.000000 7 1 0 1.184158 1.577121 0.000001 8 1 0 -1.184158 1.577121 0.000000 9 1 0 1.121680 -1.520207 0.000000 10 1 0 -1.121680 -1.520207 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7243517 5.8590958 4.5677282 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6961511508 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercise 1\opt_mp6_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.469150804670E-01 A.U. after 9 cycles NFock= 8 Conv=0.13D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000042354 0.000043290 -0.000000022 2 6 -0.000059375 0.000011934 0.000000007 3 6 -0.000235994 0.000307509 -0.000000138 4 6 -0.000386435 0.000030377 0.000000010 5 1 0.000111271 0.000025219 -0.000000024 6 1 0.000039470 -0.000107048 0.000000053 7 1 0.000217067 -0.000189203 0.000000081 8 1 0.000276915 -0.000078955 0.000000019 9 1 0.000072504 0.000038835 -0.000000035 10 1 0.000006932 -0.000081957 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386435 RMS 0.000130798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281985 RMS 0.000095070 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= -1.04D-05 DEPred=-8.96D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.29D-03 DXNew= 8.4853D-01 2.4882D-02 Trust test= 1.16D+00 RLast= 8.29D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01527 0.01527 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09309 0.15210 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.18972 0.22000 Eigenvalues --- 0.33967 0.37118 0.37230 0.37230 0.37230 Eigenvalues --- 0.37259 0.39300 0.53930 0.78413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.43585024D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19651 -0.19651 Iteration 1 RMS(Cart)= 0.00136515 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52325 0.00005 0.00035 -0.00024 0.00011 2.52336 R2 2.04187 -0.00008 -0.00006 -0.00021 -0.00027 2.04160 R3 2.04218 0.00002 0.00001 0.00004 0.00004 2.04222 R4 2.52325 0.00005 0.00035 -0.00024 0.00011 2.52336 R5 2.04187 -0.00008 -0.00006 -0.00021 -0.00027 2.04160 R6 2.04218 0.00002 0.00001 0.00004 0.00004 2.04222 R7 2.77438 0.00007 0.00048 -0.00007 0.00040 2.77478 R8 2.06972 -0.00028 0.00000 -0.00086 -0.00086 2.06886 R9 2.06972 -0.00028 0.00000 -0.00086 -0.00086 2.06886 A1 2.14682 0.00006 0.00034 0.00023 0.00057 2.14739 A2 2.16038 0.00005 0.00016 0.00029 0.00045 2.16082 A3 1.97599 -0.00011 -0.00050 -0.00052 -0.00102 1.97497 A4 2.14682 0.00006 0.00034 0.00023 0.00057 2.14739 A5 2.16038 0.00005 0.00016 0.00029 0.00045 2.16082 A6 1.97599 -0.00011 -0.00050 -0.00052 -0.00102 1.97497 A7 2.18780 -0.00015 -0.00063 -0.00037 -0.00100 2.18680 A8 2.10110 0.00001 0.00008 -0.00011 -0.00003 2.10107 A9 1.99429 0.00013 0.00055 0.00048 0.00103 1.99532 A10 2.18780 -0.00015 -0.00063 -0.00037 -0.00100 2.18680 A11 2.10110 0.00001 0.00008 -0.00011 -0.00003 2.10107 A12 1.99429 0.00013 0.00055 0.00048 0.00103 1.99532 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 0.000282 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.003493 0.001800 NO RMS Displacement 0.001365 0.001200 NO Predicted change in Energy=-7.383490D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866430 -1.408834 0.000055 2 6 0 0.570258 1.237725 -0.001603 3 6 0 -0.755658 1.079643 -0.001380 4 6 0 -1.456191 -0.210824 -0.000572 5 1 0 -1.418870 -2.337276 0.000640 6 1 0 1.047880 2.206782 -0.002204 7 1 0 -1.417285 1.951893 -0.001812 8 1 0 -2.548082 -0.131175 -0.000510 9 1 0 1.273620 0.417246 -0.001204 10 1 0 0.204783 -1.551685 0.000031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011370 0.000000 3 C 2.490942 1.335307 0.000000 4 C 1.335307 2.490942 1.468351 0.000000 5 H 1.080368 4.091121 3.480689 2.126780 0.000000 6 H 4.091121 1.080368 2.126780 3.480689 5.170429 7 H 3.405573 2.111957 1.094792 2.163068 4.289171 8 H 2.111957 3.405573 2.163068 1.094792 2.478307 9 H 2.813251 1.080696 2.134652 2.801131 3.851869 10 H 1.080696 2.813251 2.801131 2.134652 1.803719 6 7 8 9 10 6 H 0.000000 7 H 2.478307 0.000000 8 H 4.289171 2.370206 0.000000 9 H 1.803719 3.097759 3.860850 0.000000 10 H 3.851869 3.860850 3.097759 2.240335 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505685 -0.510645 0.000000 2 6 0 1.505685 -0.510645 0.000000 3 6 0 0.734175 0.579225 0.000000 4 6 0 -0.734175 0.579225 0.000000 5 1 0 -2.585214 -0.468080 0.000000 6 1 0 2.585214 -0.468080 0.000000 7 1 0 1.185103 1.576839 0.000001 8 1 0 -1.185103 1.576839 -0.000001 9 1 0 1.120168 -1.520239 -0.000001 10 1 0 -1.120168 -1.520239 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7040083 5.8643774 4.5699472 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7005873026 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercise 1\opt_mp6_butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.469142394854E-01 A.U. after 8 cycles NFock= 7 Conv=0.56D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000028536 0.000036455 -0.000000013 2 6 -0.000046116 0.000004070 -0.000000010 3 6 -0.000060434 0.000055649 -0.000000046 4 6 -0.000079589 0.000020363 0.000000007 5 1 0.000017174 -0.000002078 -0.000000003 6 1 0.000011098 -0.000013269 0.000000014 7 1 0.000051987 -0.000082449 0.000000052 8 1 0.000097461 0.000001321 -0.000000013 9 1 0.000024914 0.000001826 0.000000003 10 1 0.000012041 -0.000021887 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097461 RMS 0.000035885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097107 RMS 0.000026586 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= -8.41D-07 DEPred=-7.38D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.01D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01526 0.01526 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.08808 0.15700 0.16000 Eigenvalues --- 0.16000 0.16000 0.16172 0.18630 0.22000 Eigenvalues --- 0.32357 0.37108 0.37230 0.37230 0.37230 Eigenvalues --- 0.37317 0.37587 0.53930 0.78548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.26986080D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27751 -0.32771 0.05020 Iteration 1 RMS(Cart)= 0.00010693 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52336 -0.00001 -0.00006 0.00006 0.00000 2.52337 R2 2.04160 -0.00001 -0.00006 0.00003 -0.00003 2.04157 R3 2.04222 0.00001 0.00001 0.00004 0.00005 2.04227 R4 2.52336 -0.00001 -0.00006 0.00006 0.00000 2.52337 R5 2.04160 -0.00001 -0.00006 0.00003 -0.00003 2.04157 R6 2.04222 0.00001 0.00001 0.00004 0.00005 2.04227 R7 2.77478 -0.00004 -0.00001 -0.00006 -0.00007 2.77471 R8 2.06886 -0.00010 -0.00024 -0.00009 -0.00033 2.06853 R9 2.06886 -0.00010 -0.00024 -0.00009 -0.00033 2.06853 A1 2.14739 0.00001 0.00007 0.00004 0.00012 2.14751 A2 2.16082 0.00002 0.00008 0.00007 0.00016 2.16098 A3 1.97497 -0.00002 -0.00016 -0.00012 -0.00027 1.97470 A4 2.14739 0.00001 0.00007 0.00004 0.00012 2.14751 A5 2.16082 0.00002 0.00008 0.00007 0.00016 2.16098 A6 1.97497 -0.00002 -0.00016 -0.00012 -0.00027 1.97470 A7 2.18680 0.00000 -0.00012 0.00006 -0.00005 2.18675 A8 2.10107 0.00001 -0.00003 0.00008 0.00005 2.10112 A9 1.99532 -0.00001 0.00014 -0.00015 0.00000 1.99532 A10 2.18680 0.00000 -0.00012 0.00006 -0.00005 2.18675 A11 2.10107 0.00001 -0.00003 0.00008 0.00005 2.10112 A12 1.99532 -0.00001 0.00014 -0.00015 0.00000 1.99532 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 0.000097 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000269 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-4.173041D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3353 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0804 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0807 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4684 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0948 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0948 -DE/DX = -0.0001 ! ! A1 A(4,1,5) 123.0364 -DE/DX = 0.0 ! ! A2 A(4,1,10) 123.8061 -DE/DX = 0.0 ! ! A3 A(5,1,10) 113.1575 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.0364 -DE/DX = 0.0 ! ! A5 A(3,2,9) 123.8061 -DE/DX = 0.0 ! ! A6 A(6,2,9) 113.1575 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.2943 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.3824 -DE/DX = 0.0 ! ! A9 A(4,3,7) 114.3233 -DE/DX = 0.0 ! ! A10 A(1,4,3) 125.2943 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.3824 -DE/DX = 0.0 ! ! A12 A(3,4,8) 114.3233 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -180.0 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.0 -DE/DX = 0.0 ! ! D3 D(10,1,4,3) 0.0 -DE/DX = 0.0 ! ! D4 D(10,1,4,8) 180.0 -DE/DX = 0.0 ! ! D5 D(6,2,3,4) -180.0 -DE/DX = 0.0 ! ! D6 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D7 D(9,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(9,2,3,7) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,1) 0.0001 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -179.9999 -DE/DX = 0.0 ! ! D11 D(7,3,4,1) -179.9999 -DE/DX = 0.0 ! ! D12 D(7,3,4,8) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866430 -1.408834 0.000055 2 6 0 0.570258 1.237725 -0.001603 3 6 0 -0.755658 1.079643 -0.001380 4 6 0 -1.456191 -0.210824 -0.000572 5 1 0 -1.418870 -2.337276 0.000640 6 1 0 1.047880 2.206782 -0.002204 7 1 0 -1.417285 1.951893 -0.001812 8 1 0 -2.548082 -0.131175 -0.000510 9 1 0 1.273620 0.417246 -0.001204 10 1 0 0.204783 -1.551685 0.000031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011370 0.000000 3 C 2.490942 1.335307 0.000000 4 C 1.335307 2.490942 1.468351 0.000000 5 H 1.080368 4.091121 3.480689 2.126780 0.000000 6 H 4.091121 1.080368 2.126780 3.480689 5.170429 7 H 3.405573 2.111957 1.094792 2.163068 4.289171 8 H 2.111957 3.405573 2.163068 1.094792 2.478307 9 H 2.813251 1.080696 2.134652 2.801131 3.851869 10 H 1.080696 2.813251 2.801131 2.134652 1.803719 6 7 8 9 10 6 H 0.000000 7 H 2.478307 0.000000 8 H 4.289171 2.370206 0.000000 9 H 1.803719 3.097759 3.860850 0.000000 10 H 3.851869 3.860850 3.097759 2.240335 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505685 -0.510645 0.000000 2 6 0 1.505685 -0.510645 0.000000 3 6 0 0.734175 0.579225 0.000000 4 6 0 -0.734175 0.579225 0.000000 5 1 0 -2.585214 -0.468080 0.000000 6 1 0 2.585214 -0.468080 0.000000 7 1 0 1.185103 1.576839 0.000001 8 1 0 -1.185103 1.576839 -0.000001 9 1 0 1.120168 -1.520239 -0.000001 10 1 0 -1.120168 -1.520239 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7040083 5.8643774 4.5699472 ********************************************************************** 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 -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55078 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323740 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.323740 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113730 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113730 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851730 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851730 7 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.862325 0.000000 0.000000 0.000000 8 H 0.000000 0.862325 0.000000 0.000000 9 H 0.000000 0.000000 0.848475 0.000000 10 H 0.000000 0.000000 0.000000 0.848475 Mulliken charges: 1 1 C -0.323740 2 C -0.323740 3 C -0.113730 4 C -0.113730 5 H 0.148270 6 H 0.148270 7 H 0.137675 8 H 0.137675 9 H 0.151525 10 H 0.151525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023946 2 C -0.023946 3 C 0.023946 4 C 0.023946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0732 Z= 0.0000 Tot= 0.0732 N-N= 7.070058730257D+01 E-N=-1.145166582013D+02 KE=-1.311494736691D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RPM6|ZDO|C4H6|XL6813|20-Jan-2017|0 ||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Requ ired||0,1|C,-0.866430246,-1.4088336871,0.0000546813|C,0.5702581185,1.2 377247697,-0.0016026227|C,-0.7556584386,1.0796434894,-0.0013796445|C,- 1.4561908902,-0.2108243188,-0.0005722997|H,-1.4188696817,-2.3372764779 ,0.0006403949|H,1.0478797818,2.2067824943,-0.0022042881|H,-1.417284955 2,1.9518933707,-0.0018120657|H,-2.5480817461,-0.1311748056,-0.00050987 85|H,1.2736195662,0.417245776,-0.0012042255|H,0.2047825313,-1.55168483 06,0.0000305685||Version=EM64W-G09RevD.01|State=1-A|HF=0.0469142|RMSD= 5.632e-009|RMSF=3.588e-005|Dipole=-0.0253042,0.0137364,-0.0000054|PG=C 01 [X(C4H6)]||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 20 13:11:55 2017.