Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6004. 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 13-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\alkene 1. 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 -1.25229 0.39801 1.17498 H -0.71912 0.39801 2.10268 H -2.32229 0.39801 1.17498 C -0.57701 0.39801 0. H -1.11017 0.39801 -0.9277 C 0.96299 0.39801 0. H 1.49615 0.39801 -0.9277 C 1.64523 0.39801 1.17094 H 1.11759 0.39801 2.1018 H 2.71521 0.39801 1.16459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252285 0.398012 1.174977 2 1 0 -0.719121 0.398012 2.102682 3 1 0 -2.322285 0.398012 1.174977 4 6 0 -0.577011 0.398012 0.000000 5 1 0 -1.110175 0.398012 -0.927705 6 6 0 0.962989 0.398012 0.000000 7 1 0 1.496153 0.398012 -0.927705 8 6 0 1.645233 0.398012 1.170944 9 1 0 1.117590 0.398012 2.101801 10 1 0 2.715214 0.398012 1.164587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.460518 3.753756 4.359099 2.271265 2.606328 8 C 2.897521 2.541320 3.967520 2.511867 3.463611 9 H 2.544663 1.836712 3.562547 2.699859 3.760431 10 H 3.967512 3.560152 5.037510 3.492135 4.360193 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487923 -1.469221 0.000000 2 1 0 0.568088 -1.641676 0.000000 3 1 0 -1.163637 -2.298866 0.000000 4 6 0 -0.972523 -0.203627 0.000000 5 1 0 -2.028534 -0.031172 0.000000 6 6 0 0.000000 0.990442 0.000000 7 1 0 -0.382616 1.989694 0.000000 8 6 0 1.338757 0.779971 0.000000 9 1 0 1.727303 -0.216990 0.000000 10 1 0 2.009529 1.613616 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1267026 6.1247705 4.6392012 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.7616648507 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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= 19 J= 6 Cut=1.00D-07 Err=2.20D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.557003689275E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-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 -- -1.03000 -0.93484 -0.79729 -0.67850 -0.62892 Alpha occ. eigenvalues -- -0.54410 -0.52098 -0.46273 -0.44578 -0.42800 Alpha occ. eigenvalues -- -0.35265 Alpha virt. eigenvalues -- 0.01115 0.06532 0.14709 0.19007 0.20946 Alpha virt. eigenvalues -- 0.21591 0.21829 0.22638 0.23492 0.23698 Alpha virt. eigenvalues -- 0.24982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331839 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845607 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850461 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.108900 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862645 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.109187 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.863009 0.000000 0.000000 0.000000 8 C 0.000000 4.332246 0.000000 0.000000 9 H 0.000000 0.000000 0.845753 0.000000 10 H 0.000000 0.000000 0.000000 0.850352 Mulliken charges: 1 1 C -0.331839 2 H 0.154393 3 H 0.149539 4 C -0.108900 5 H 0.137355 6 C -0.109187 7 H 0.136991 8 C -0.332246 9 H 0.154247 10 H 0.149648 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027907 4 C 0.028455 6 C 0.027804 8 C -0.028352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1069 Y= 0.0857 Z= 0.0000 Tot= 0.1370 N-N= 7.076166485070D+01 E-N=-1.146701006252D+02 KE=-1.309425356112D+01 Symmetry A' KE=-1.163314800588D+01 Symmetry A" KE=-1.461105555237D+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 0.013814744 0.000000000 -0.033276549 2 1 -0.004179347 0.000000000 0.008752935 3 1 -0.004219558 0.000000000 0.006623623 4 6 0.034327516 0.000000000 0.027400111 5 1 0.003934385 0.000000000 -0.009127687 6 6 -0.033481420 0.000000000 0.026670876 7 1 -0.004084130 0.000000000 -0.009499565 8 6 -0.014558307 0.000000000 -0.032851145 9 1 0.004213509 0.000000000 0.008726178 10 1 0.004232608 0.000000000 0.006581223 ------------------------------------------------------------------- Cartesian Forces: Max 0.034327516 RMS 0.015129887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043677741 RMS 0.010861839 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01463 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.37842775D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08371012 RMS(Int)= 0.00300865 Iteration 2 RMS(Cart)= 0.00340594 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.51D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00551 0.00000 0.01426 0.01426 2.03627 R2 2.02201 0.00422 0.00000 0.01093 0.01093 2.03294 R3 2.56096 -0.01822 0.00000 -0.03294 -0.03294 2.52802 R4 2.02201 0.00595 0.00000 0.01542 0.01542 2.03743 R5 2.91018 -0.04368 0.00000 -0.14609 -0.14609 2.76409 R6 2.02201 0.00620 0.00000 0.01606 0.01606 2.03807 R7 2.56096 -0.01824 0.00000 -0.03297 -0.03297 2.52799 R8 2.02201 0.00551 0.00000 0.01428 0.01428 2.03629 R9 2.02201 0.00419 0.00000 0.01086 0.01086 2.03287 A1 2.09241 -0.00985 0.00000 -0.05666 -0.05666 2.03576 A2 2.09836 0.00630 0.00000 0.03625 0.03625 2.13460 A3 2.09241 0.00355 0.00000 0.02041 0.02041 2.11282 A4 2.09836 0.00084 0.00000 0.01548 0.01548 2.11384 A5 2.09241 0.01441 0.00000 0.06164 0.06164 2.15406 A6 2.09241 -0.01525 0.00000 -0.07712 -0.07712 2.01529 A7 2.09241 -0.01510 0.00000 -0.07696 -0.07696 2.01546 A8 2.09836 0.01348 0.00000 0.05764 0.05764 2.15600 A9 2.09241 0.00163 0.00000 0.01932 0.01932 2.11173 A10 2.09836 0.00629 0.00000 0.03619 0.03619 2.13455 A11 2.09241 0.00353 0.00000 0.02034 0.02034 2.11275 A12 2.09241 -0.00982 0.00000 -0.05653 -0.05653 2.03589 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 0.043678 0.000450 NO RMS Force 0.010862 0.000300 NO Maximum Displacement 0.207064 0.001800 NO RMS Displacement 0.084266 0.001200 NO Predicted change in Energy=-7.265144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272833 0.398012 1.159415 2 1 0 -0.828695 0.398012 2.141173 3 1 0 -2.347751 0.398012 1.116266 4 6 0 -0.537302 0.398012 0.041998 5 1 0 -1.001993 0.398012 -0.930879 6 6 0 0.925389 0.398012 0.040372 7 1 0 1.388223 0.398012 -0.933767 8 6 0 1.665560 0.398012 1.154700 9 1 0 1.225454 0.398012 2.138284 10 1 0 2.740249 0.398012 1.106998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077547 0.000000 3 H 1.075783 1.832475 0.000000 4 C 1.337769 2.119303 2.105178 0.000000 5 H 2.107768 3.076937 2.449870 1.078160 0.000000 6 C 2.466665 2.736819 3.445430 1.462691 2.158270 7 H 3.385650 3.790776 4.261471 2.158648 2.390218 8 C 2.938397 2.682245 4.013495 2.467935 3.386072 9 H 2.683211 2.054151 3.716492 2.738927 3.792266 10 H 4.013425 3.715762 5.088009 3.446239 4.261141 6 7 8 9 10 6 C 0.000000 7 H 1.078500 0.000000 8 C 1.337753 2.106801 0.000000 9 H 2.119263 3.076359 1.077557 0.000000 10 H 2.105092 2.447998 1.075748 1.832527 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518409 -1.470703 0.000000 2 1 0 0.523534 -1.745407 0.000000 3 1 0 -1.229978 -2.277536 0.000000 4 6 0 -0.921444 -0.195090 0.000000 5 1 0 -1.969462 0.058064 0.000000 6 6 0 0.000000 0.940871 0.000000 7 1 0 -0.463887 1.914508 0.000000 8 6 0 1.331554 0.812237 0.000000 9 1 0 1.817107 -0.149724 0.000000 10 1 0 1.972485 1.676204 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2454663 6.1115641 4.6944388 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 71.0564334746 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\alkene 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000473 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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= 19 J= 9 Cut=1.00D-07 Err=5.75D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.480210415782E-01 A.U. after 13 cycles NFock= 12 Conv=0.15D-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 0.000219922 0.000000000 -0.006576072 2 1 -0.002943455 0.000000000 0.003061049 3 1 -0.002615561 0.000000000 0.004143021 4 6 -0.000446392 0.000000000 0.006436269 5 1 -0.003102989 0.000000000 -0.006950841 6 6 0.000780422 0.000000000 0.006076652 7 1 0.002938092 0.000000000 -0.006923557 8 6 -0.000438135 0.000000000 -0.006455008 9 1 0.002964436 0.000000000 0.003051282 10 1 0.002643662 0.000000000 0.004137204 ------------------------------------------------------------------- Cartesian Forces: Max 0.006950841 RMS 0.003478821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008888596 RMS 0.003716174 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= -7.68D-03 DEPred=-7.27D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 5.0454D-01 6.9792D-01 Trust test= 1.06D+00 RLast= 2.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01522 0.01524 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.12850 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16350 0.19896 0.22000 Eigenvalues --- 0.33551 0.37005 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39233 0.53930 0.57987 RFO step: Lambda=-1.96158949D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.06492. Iteration 1 RMS(Cart)= 0.06149141 RMS(Int)= 0.00100425 Iteration 2 RMS(Cart)= 0.00116611 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.38D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03627 0.00158 0.00093 0.00543 0.00635 2.04262 R2 2.03294 0.00245 0.00071 0.00768 0.00839 2.04133 R3 2.52802 0.00346 -0.00214 0.00451 0.00237 2.53039 R4 2.03743 0.00761 0.00100 0.02265 0.02365 2.06107 R5 2.76409 0.00889 -0.00948 0.02358 0.01409 2.77818 R6 2.03807 0.00751 0.00104 0.02242 0.02346 2.06153 R7 2.52799 0.00347 -0.00214 0.00453 0.00239 2.53037 R8 2.03629 0.00157 0.00093 0.00542 0.00635 2.04264 R9 2.03287 0.00246 0.00071 0.00771 0.00841 2.04128 A1 2.03576 -0.00555 -0.00368 -0.03955 -0.04323 1.99253 A2 2.13460 0.00248 0.00235 0.01824 0.02060 2.15520 A3 2.11282 0.00308 0.00132 0.02131 0.02263 2.13546 A4 2.11384 -0.00313 0.00101 -0.01399 -0.01298 2.10085 A5 2.15406 0.00667 0.00400 0.03566 0.03966 2.19372 A6 2.01529 -0.00353 -0.00501 -0.02167 -0.02668 1.98861 A7 2.01546 -0.00352 -0.00500 -0.02181 -0.02681 1.98865 A8 2.15600 0.00639 0.00374 0.03411 0.03785 2.19385 A9 2.11173 -0.00287 0.00125 -0.01230 -0.01105 2.10068 A10 2.13455 0.00248 0.00235 0.01829 0.02064 2.15519 A11 2.11275 0.00308 0.00132 0.02132 0.02264 2.13539 A12 2.03589 -0.00556 -0.00367 -0.03961 -0.04328 1.99261 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 0.008889 0.000450 NO RMS Force 0.003716 0.000300 NO Maximum Displacement 0.199104 0.001800 NO RMS Displacement 0.061850 0.001200 NO Predicted change in Energy=-1.052832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319983 0.398012 1.150894 2 1 0 -0.934056 0.398012 2.160560 3 1 0 -2.398475 0.398012 1.089749 4 6 0 -0.540553 0.398012 0.062101 5 1 0 -0.984731 0.398012 -0.934028 6 6 0 0.929594 0.398012 0.059707 7 1 0 1.370662 0.398012 -0.938067 8 6 0 1.712705 0.398012 1.145848 9 1 0 1.330184 0.398012 2.156819 10 1 0 2.790954 0.398012 1.080976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080909 0.000000 3 H 1.080224 1.814155 0.000000 4 C 1.339023 2.135035 2.123190 0.000000 5 H 2.111704 3.095003 2.468673 1.090673 0.000000 6 C 2.500258 2.808340 3.483824 1.470149 2.156884 7 H 3.406367 3.861764 4.280004 2.157100 2.355396 8 C 3.032693 2.834606 4.111563 2.500336 3.406177 9 H 2.834655 2.264243 3.878342 2.808468 3.861627 10 H 4.111532 3.878299 5.189437 3.483826 4.279724 6 7 8 9 10 6 C 0.000000 7 H 1.090915 0.000000 8 C 1.339016 2.111799 0.000000 9 H 2.135029 3.095150 1.080918 0.000000 10 H 2.123123 2.468555 1.080199 1.814190 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534047 -1.508307 0.000000 2 1 0 0.498013 -1.829581 0.000000 3 1 0 -1.249181 -2.317916 0.000000 4 6 0 -0.907462 -0.222405 0.000000 5 1 0 -1.964916 0.044725 0.000000 6 6 0 0.000000 0.934249 0.000000 7 1 0 -0.511188 1.897983 0.000000 8 6 0 1.337824 0.877762 0.000000 9 1 0 1.895594 -0.048131 0.000000 10 1 0 1.953790 1.765126 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8051525 5.8022188 4.5369400 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.6301023515 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\alkene 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000000 0.000000 -0.007881 Ang= -0.90 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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= 19 J= 9 Cut=1.00D-07 Err=3.21D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.470225707730E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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 0.004048900 0.000000000 -0.004492653 2 1 -0.000881117 0.000000000 -0.000193348 3 1 0.000024867 0.000000000 0.001144437 4 6 0.000010047 0.000000000 0.005159327 5 1 -0.001146918 0.000000000 -0.001622640 6 6 0.000066906 0.000000000 0.005054286 7 1 0.001083653 0.000000000 -0.001523023 8 6 -0.004084267 0.000000000 -0.004477951 9 1 0.000885391 0.000000000 -0.000199928 10 1 -0.000007461 0.000000000 0.001151493 ------------------------------------------------------------------- Cartesian Forces: Max 0.005159327 RMS 0.002138505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004738141 RMS 0.001473622 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= -9.98D-04 DEPred=-1.05D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.4853D-01 3.2706D-01 Trust test= 9.48D-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 0.10658 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16503 0.21997 0.22448 Eigenvalues --- 0.33256 0.37119 0.37230 0.37230 0.37230 Eigenvalues --- 0.37271 0.38147 0.53930 0.63455 RFO step: Lambda=-2.01708701D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.00490. Iteration 1 RMS(Cart)= 0.00779195 RMS(Int)= 0.00003978 Iteration 2 RMS(Cart)= 0.00003679 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.18D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04262 -0.00050 -0.00003 -0.00048 -0.00051 2.04211 R2 2.04133 -0.00009 -0.00004 0.00090 0.00086 2.04218 R3 2.53039 -0.00474 -0.00001 -0.00878 -0.00879 2.52159 R4 2.06107 0.00195 -0.00012 0.00855 0.00843 2.06951 R5 2.77818 -0.00206 -0.00007 -0.00582 -0.00589 2.77229 R6 2.06153 0.00183 -0.00011 0.00820 0.00808 2.06961 R7 2.53037 -0.00474 -0.00001 -0.00878 -0.00879 2.52159 R8 2.04264 -0.00050 -0.00003 -0.00050 -0.00053 2.04211 R9 2.04128 -0.00008 -0.00004 0.00094 0.00089 2.04217 A1 1.99253 -0.00129 0.00021 -0.01404 -0.01383 1.97870 A2 2.15520 0.00025 -0.00010 0.00437 0.00427 2.15947 A3 2.13546 0.00104 -0.00011 0.00967 0.00956 2.14502 A4 2.10085 0.00045 0.00006 -0.00035 -0.00028 2.10057 A5 2.19372 -0.00169 -0.00019 -0.00251 -0.00271 2.19102 A6 1.98861 0.00125 0.00013 0.00286 0.00299 1.99160 A7 1.98865 0.00124 0.00013 0.00278 0.00291 1.99156 A8 2.19385 -0.00170 -0.00019 -0.00278 -0.00297 2.19089 A9 2.10068 0.00046 0.00005 0.00000 0.00006 2.10074 A10 2.15519 0.00025 -0.00010 0.00437 0.00427 2.15945 A11 2.13539 0.00105 -0.00011 0.00973 0.00962 2.14501 A12 1.99261 -0.00130 0.00021 -0.01410 -0.01388 1.97873 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 0.004738 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.020100 0.001800 NO RMS Displacement 0.007803 0.001200 NO Predicted change in Energy=-1.010672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312624 0.398012 1.148067 2 1 0 -0.928292 0.398012 2.158050 3 1 0 -2.392241 0.398012 1.100221 4 6 0 -0.538924 0.398012 0.060901 5 1 0 -0.987983 0.398012 -0.937932 6 6 0 0.928105 0.398012 0.058399 7 1 0 1.373739 0.398012 -0.942030 8 6 0 1.705367 0.398012 1.143017 9 1 0 1.324337 0.398012 2.154253 10 1 0 2.784815 0.398012 1.091613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080638 0.000000 3 H 1.080676 1.806142 0.000000 4 C 1.334369 2.132989 2.124846 0.000000 5 H 2.111109 3.096557 2.475077 1.095135 0.000000 6 C 2.491635 2.802632 3.479956 1.467032 2.159645 7 H 3.403682 3.861327 4.284086 2.159665 2.361725 8 C 3.017995 2.822490 4.097831 2.491549 3.403598 9 H 2.822406 2.252632 3.863151 2.802475 3.861144 10 H 4.097828 3.863218 5.177063 3.479886 4.284046 6 7 8 9 10 6 C 0.000000 7 H 1.095193 0.000000 8 C 1.334366 2.111255 0.000000 9 H 2.132980 3.096677 1.080640 0.000000 10 H 2.124830 2.475245 1.080672 1.806156 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332959 -0.871632 0.000000 2 1 0 1.891050 0.053740 0.000000 3 1 0 1.961046 -1.751045 0.000000 4 6 0 0.000000 -0.932958 0.000000 5 1 0 -0.509399 -1.902408 0.000000 6 6 0 -0.906623 0.220392 0.000000 7 1 0 -1.968996 -0.045712 0.000000 8 6 0 -0.532080 1.501114 0.000000 9 1 0 0.498962 1.824741 0.000000 10 1 0 -1.238196 2.319192 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8123963 5.8468286 4.5645181 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.7011033991 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\alkene 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.786492 0.000000 0.000000 -0.617600 Ang= -76.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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= 19 J= 6 Cut=1.00D-07 Err=5.14D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469249130232E-01 A.U. after 9 cycles NFock= 8 Conv=0.64D-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 -0.000453365 0.000000000 0.000798384 2 1 -0.000220554 0.000000000 0.000142091 3 1 0.000094571 0.000000000 0.000318113 4 6 -0.000254543 0.000000000 -0.001346341 5 1 -0.000167585 0.000000000 0.000082022 6 6 0.000238845 0.000000000 -0.001358919 7 1 0.000163745 0.000000000 0.000117977 8 6 0.000466727 0.000000000 0.000785241 9 1 0.000222526 0.000000000 0.000140674 10 1 -0.000090368 0.000000000 0.000320756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358919 RMS 0.000443223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001362185 RMS 0.000445701 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= -9.77D-05 DEPred=-1.01D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 8.4853D-01 9.3232D-02 Trust test= 9.66D-01 RLast= 3.11D-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 0.09800 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16110 0.21514 0.22000 Eigenvalues --- 0.33733 0.36658 0.37230 0.37230 0.37230 Eigenvalues --- 0.37263 0.37433 0.53930 0.75780 RFO step: Lambda=-1.68184037D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.03369. Iteration 1 RMS(Cart)= 0.00443664 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00001147 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.15D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04211 0.00005 0.00002 0.00005 0.00006 2.04217 R2 2.04218 -0.00011 -0.00003 -0.00028 -0.00031 2.04187 R3 2.52159 0.00136 0.00030 0.00138 0.00167 2.52327 R4 2.06951 -0.00001 -0.00028 0.00048 0.00019 2.06970 R5 2.77229 0.00100 0.00020 0.00189 0.00209 2.77438 R6 2.06961 -0.00004 -0.00027 0.00036 0.00009 2.06970 R7 2.52159 0.00136 0.00030 0.00138 0.00168 2.52326 R8 2.04211 0.00005 0.00002 0.00004 0.00006 2.04217 R9 2.04217 -0.00011 -0.00003 -0.00027 -0.00030 2.04187 A1 1.97870 -0.00039 0.00047 -0.00321 -0.00275 1.97595 A2 2.15947 0.00014 -0.00014 0.00106 0.00092 2.16039 A3 2.14502 0.00025 -0.00032 0.00215 0.00182 2.14685 A4 2.10057 0.00013 0.00001 0.00051 0.00052 2.10109 A5 2.19102 -0.00064 0.00009 -0.00336 -0.00327 2.18774 A6 1.99160 0.00051 -0.00010 0.00285 0.00275 1.99435 A7 1.99156 0.00051 -0.00010 0.00287 0.00277 1.99433 A8 2.19089 -0.00062 0.00010 -0.00328 -0.00318 2.18770 A9 2.10074 0.00010 0.00000 0.00041 0.00041 2.10115 A10 2.15945 0.00014 -0.00014 0.00106 0.00092 2.16037 A11 2.14501 0.00025 -0.00032 0.00217 0.00184 2.14685 A12 1.97873 -0.00039 0.00047 -0.00323 -0.00276 1.97596 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 0.001362 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.010604 0.001800 NO RMS Displacement 0.004441 0.001200 NO Predicted change in Energy=-8.521317D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310179 0.398012 1.148193 2 1 0 -0.923484 0.398012 2.157310 3 1 0 -2.389860 0.398012 1.105833 4 6 0 -0.539504 0.398012 0.057796 5 1 0 -0.991331 0.398012 -0.939899 6 6 0 0.928630 0.398012 0.055324 7 1 0 1.377076 0.398012 -0.943898 8 6 0 1.702924 0.398012 1.143152 9 1 0 1.319571 0.398012 2.153543 10 1 0 2.782458 0.398012 1.097205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080671 0.000000 3 H 1.080511 1.804401 0.000000 4 C 1.335255 2.134338 2.126545 0.000000 5 H 2.112296 3.097953 2.478084 1.095236 0.000000 6 C 2.491311 2.801548 3.480796 1.468137 2.162572 7 H 3.405611 3.861356 4.288496 2.162561 2.368410 8 C 3.013107 2.815410 4.092953 2.491281 3.405599 9 H 2.815371 2.243058 3.854552 2.801484 3.861301 10 H 4.092954 3.854585 5.172325 3.480776 4.288505 6 7 8 9 10 6 C 0.000000 7 H 1.095239 0.000000 8 C 1.335252 2.112333 0.000000 9 H 2.134328 3.097974 1.080671 0.000000 10 H 2.126545 2.478144 1.080512 1.804408 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333544 -0.867138 0.000000 2 1 0 1.888191 0.060341 0.000000 3 1 0 1.967220 -1.742328 0.000000 4 6 0 0.000000 -0.934715 0.000000 5 1 0 -0.505430 -1.906355 0.000000 6 6 0 -0.908904 0.218245 0.000000 7 1 0 -1.971690 -0.046396 0.000000 8 6 0 -0.531807 1.499142 0.000000 9 1 0 0.499550 1.821870 0.000000 10 1 0 -1.234835 2.319664 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7226874 5.8595655 4.5679328 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.6965096222 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\alkene 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000704 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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= 19 J= 9 Cut=1.00D-07 Err=2.40D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469150253064E-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 0.000015693 0.000000000 -0.000064351 2 1 -0.000066766 0.000000000 0.000045855 3 1 0.000077176 0.000000000 0.000082708 4 6 -0.000166953 0.000000000 -0.000342390 5 1 0.000064752 0.000000000 0.000276532 6 6 0.000157441 0.000000000 -0.000343480 7 1 -0.000061138 0.000000000 0.000281260 8 6 -0.000011015 0.000000000 -0.000066017 9 1 0.000067860 0.000000000 0.000046467 10 1 -0.000077050 0.000000000 0.000083417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343480 RMS 0.000129004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281635 RMS 0.000092574 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= -9.89D-06 DEPred=-8.52D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.39D-03 DXNew= 8.4853D-01 2.5160D-02 Trust test= 1.16D+00 RLast= 8.39D-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 0.09286 0.15193 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.18973 0.22000 Eigenvalues --- 0.34241 0.37103 0.37230 0.37230 0.37230 Eigenvalues --- 0.37261 0.39438 0.53930 0.78352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.04458940D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19081 -0.19081 Iteration 1 RMS(Cart)= 0.00126968 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.97D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04217 0.00002 0.00001 0.00004 0.00005 2.04222 R2 2.04187 -0.00008 -0.00006 -0.00021 -0.00027 2.04160 R3 2.52327 0.00004 0.00032 -0.00023 0.00009 2.52336 R4 2.06970 -0.00028 0.00004 -0.00087 -0.00083 2.06886 R5 2.77438 0.00008 0.00040 0.00001 0.00041 2.77478 R6 2.06970 -0.00028 0.00002 -0.00087 -0.00085 2.06885 R7 2.52326 0.00004 0.00032 -0.00022 0.00010 2.52336 R8 2.04217 0.00002 0.00001 0.00004 0.00005 2.04222 R9 2.04187 -0.00008 -0.00006 -0.00022 -0.00027 2.04160 A1 1.97595 -0.00011 -0.00052 -0.00047 -0.00099 1.97496 A2 2.16039 0.00005 0.00018 0.00027 0.00045 2.16083 A3 2.14685 0.00005 0.00035 0.00020 0.00054 2.14739 A4 2.10109 0.00001 0.00010 -0.00013 -0.00003 2.10106 A5 2.18774 -0.00014 -0.00062 -0.00033 -0.00095 2.18679 A6 1.99435 0.00013 0.00053 0.00045 0.00098 1.99533 A7 1.99433 0.00013 0.00053 0.00046 0.00099 1.99532 A8 2.18770 -0.00013 -0.00061 -0.00030 -0.00091 2.18679 A9 2.10115 0.00000 0.00008 -0.00016 -0.00008 2.10107 A10 2.16037 0.00005 0.00018 0.00028 0.00046 2.16083 A11 2.14685 0.00005 0.00035 0.00019 0.00054 2.14739 A12 1.97596 -0.00011 -0.00053 -0.00047 -0.00100 1.97496 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 0.000093 0.000300 YES Maximum Displacement 0.002743 0.001800 NO RMS Displacement 0.001270 0.001200 NO Predicted change in Energy=-6.890768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309303 0.398012 1.148036 2 1 0 -0.922101 0.398012 2.156986 3 1 0 -2.388901 0.398012 1.107284 4 6 0 -0.539626 0.398012 0.056876 5 1 0 -0.992233 0.398012 -0.939980 6 6 0 0.928724 0.398012 0.054418 7 1 0 1.377986 0.398012 -0.943943 8 6 0 1.702044 0.398012 1.143001 9 1 0 1.318211 0.398012 2.153237 10 1 0 2.781500 0.398012 1.098644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080696 0.000000 3 H 1.080367 1.803712 0.000000 4 C 1.335303 2.134654 2.126775 0.000000 5 H 2.111953 3.097760 2.478300 1.094795 0.000000 6 C 2.490937 2.801132 3.480684 1.468352 2.163077 7 H 3.405569 3.860849 4.289168 2.163070 2.370222 8 C 3.011351 2.813237 4.091101 2.490934 3.405575 9 H 2.813229 2.240315 3.851843 2.801123 3.860848 10 H 4.091101 3.851850 5.170408 3.480683 4.289178 6 7 8 9 10 6 C 0.000000 7 H 1.094788 0.000000 8 C 1.335304 2.111954 0.000000 9 H 2.134653 3.097757 1.080697 0.000000 10 H 2.126778 2.478308 1.080367 1.803714 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333500 -0.865792 0.000000 2 1 0 1.887333 0.062203 0.000000 3 1 0 1.968738 -1.739671 0.000000 4 6 0 0.000000 -0.935155 0.000000 5 1 0 -0.503901 -1.907092 0.000000 6 6 0 -0.909485 0.217621 0.000000 7 1 0 -1.971993 -0.046270 0.000000 8 6 0 -0.531702 1.498370 0.000000 9 1 0 0.499701 1.821035 0.000000 10 1 0 -1.233759 2.319533 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039360 5.8644294 4.5699752 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.7006594062 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\alkene 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000199 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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= 19 J= 9 Cut=1.00D-07 Err=6.69D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142387035E-01 A.U. after 8 cycles NFock= 7 Conv=0.52D-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 0.000015239 0.000000000 -0.000037660 2 1 -0.000012876 0.000000000 0.000020665 3 1 0.000005079 0.000000000 0.000015836 4 6 -0.000017855 0.000000000 -0.000084636 5 1 0.000049241 0.000000000 0.000085769 6 6 0.000016271 0.000000000 -0.000081200 7 1 -0.000047099 0.000000000 0.000083449 8 6 -0.000015863 0.000000000 -0.000038611 9 1 0.000013264 0.000000000 0.000020628 10 1 -0.000005401 0.000000000 0.000015761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085769 RMS 0.000035798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098453 RMS 0.000026417 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= -7.87D-07 DEPred=-6.89D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.90D-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 0.08788 0.15738 0.16000 Eigenvalues --- 0.16000 0.16001 0.16195 0.18665 0.22001 Eigenvalues --- 0.32293 0.37157 0.37229 0.37230 0.37230 Eigenvalues --- 0.37357 0.37708 0.53930 0.78627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.23707747D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27466 -0.32229 0.04763 Iteration 1 RMS(Cart)= 0.00010430 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.68D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04222 0.00001 0.00001 0.00004 0.00005 2.04227 R2 2.04160 -0.00001 -0.00006 0.00003 -0.00003 2.04157 R3 2.52336 -0.00001 -0.00005 0.00007 0.00001 2.52337 R4 2.06886 -0.00010 -0.00024 -0.00009 -0.00033 2.06853 R5 2.77478 -0.00004 0.00001 -0.00009 -0.00007 2.77471 R6 2.06885 -0.00010 -0.00024 -0.00009 -0.00032 2.06853 R7 2.52336 -0.00001 -0.00005 0.00006 0.00001 2.52337 R8 2.04222 0.00001 0.00001 0.00004 0.00005 2.04227 R9 2.04160 -0.00001 -0.00006 0.00003 -0.00003 2.04157 A1 1.97496 -0.00002 -0.00014 -0.00012 -0.00027 1.97470 A2 2.16083 0.00002 0.00008 0.00007 0.00015 2.16098 A3 2.14739 0.00001 0.00006 0.00005 0.00012 2.14751 A4 2.10106 0.00001 -0.00003 0.00009 0.00006 2.10112 A5 2.18679 0.00000 -0.00011 0.00006 -0.00005 2.18675 A6 1.99533 -0.00001 0.00014 -0.00015 -0.00001 1.99532 A7 1.99532 -0.00001 0.00014 -0.00015 -0.00001 1.99532 A8 2.18679 0.00000 -0.00010 0.00006 -0.00004 2.18675 A9 2.10107 0.00001 -0.00004 0.00009 0.00005 2.10112 A10 2.16083 0.00002 0.00008 0.00007 0.00015 2.16098 A11 2.14739 0.00001 0.00006 0.00005 0.00011 2.14751 A12 1.97496 -0.00002 -0.00014 -0.00012 -0.00027 1.97470 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 0.000098 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-4.139532D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0948 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4684 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0948 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3353 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1569 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8066 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0364 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3821 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2941 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3238 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3236 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2938 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3826 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8064 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0366 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1571 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309303 0.398012 1.148036 2 1 0 -0.922101 0.398012 2.156986 3 1 0 -2.388901 0.398012 1.107284 4 6 0 -0.539626 0.398012 0.056876 5 1 0 -0.992233 0.398012 -0.939980 6 6 0 0.928724 0.398012 0.054418 7 1 0 1.377986 0.398012 -0.943943 8 6 0 1.702044 0.398012 1.143001 9 1 0 1.318211 0.398012 2.153237 10 1 0 2.781500 0.398012 1.098644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080696 0.000000 3 H 1.080367 1.803712 0.000000 4 C 1.335303 2.134654 2.126775 0.000000 5 H 2.111953 3.097760 2.478300 1.094795 0.000000 6 C 2.490937 2.801132 3.480684 1.468352 2.163077 7 H 3.405569 3.860849 4.289168 2.163070 2.370222 8 C 3.011351 2.813237 4.091101 2.490934 3.405575 9 H 2.813229 2.240315 3.851843 2.801123 3.860848 10 H 4.091101 3.851850 5.170408 3.480683 4.289178 6 7 8 9 10 6 C 0.000000 7 H 1.094788 0.000000 8 C 1.335304 2.111954 0.000000 9 H 2.134653 3.097757 1.080697 0.000000 10 H 2.126778 2.478308 1.080367 1.803714 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333500 -0.865792 0.000000 2 1 0 1.887333 0.062203 0.000000 3 1 0 1.968738 -1.739671 0.000000 4 6 0 0.000000 -0.935155 0.000000 5 1 0 -0.503901 -1.907092 0.000000 6 6 0 -0.909485 0.217621 0.000000 7 1 0 -1.971993 -0.046270 0.000000 8 6 0 -0.531702 1.498370 0.000000 9 1 0 0.499701 1.821035 0.000000 10 1 0 -1.233759 2.319533 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039360 5.8644294 4.5699752 ********************************************************************** 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 -- -1.03444 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55079 -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 -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323742 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848475 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851730 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113729 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862324 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113728 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862325 0.000000 0.000000 0.000000 8 C 0.000000 4.323741 0.000000 0.000000 9 H 0.000000 0.000000 0.848475 0.000000 10 H 0.000000 0.000000 0.000000 0.851730 Mulliken charges: 1 1 C -0.323742 2 H 0.151525 3 H 0.148270 4 C -0.113729 5 H 0.137676 6 C -0.113728 7 H 0.137675 8 C -0.323741 9 H 0.151525 10 H 0.148270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023948 4 C 0.023947 6 C 0.023948 8 C -0.023947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0574 Y= -0.0453 Z= 0.0000 Tot= 0.0732 N-N= 7.070065940620D+01 E-N=-1.145167847191D+02 KE=-1.311495439623D+01 Symmetry A' KE=-1.164026556945D+01 Symmetry A" KE=-1.474688826784D+00 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C4H6|ZH3615|13-Nov-2017|0 ||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Requ ired||0,1|C,-1.3093030304,0.39801204,1.1480362849|H,-0.9221009009,0.39 801204,2.1569858254|H,-2.3889006638,0.39801204,1.1072837981|C,-0.53962 57905,0.39801204,0.0568761346|H,-0.9922328037,0.39801204,-0.9399802523 |C,0.9287239243,0.39801204,0.054418401|H,1.3779855542,0.39801204,-0.94 39429791|C,1.7020440591,0.39801204,1.1430010985|H,1.3182109797,0.39801 204,2.1532374798|H,2.781499942,0.39801204,1.098643619||Version=EM64W-G 09RevD.01|State=1-A'|HF=0.0469142|RMSD=5.170e-009|RMSF=3.580e-005|Dipo le=-0.00005,0.,-0.0287875|PG=CS [SG(C4H6)]||@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 2 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 13 19:55:02 2017.