Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14660. 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 01-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\CIS Butadiene Opt PM6. chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq 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 -0.00002 -1.46286 -1.11847 H -0.00001 -1.04021 -2.11302 H -0.00004 -2.54359 -1.11843 C 0. -0.73442 0. H -0.00001 -1.20955 0.98506 C 0.00003 0.73448 0. H 0.00004 1.20959 0.98507 C 0.00005 1.46282 -1.11852 H 0.00004 1.04008 -2.11304 H 0.00007 2.54355 -1.11858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0806 estimate D2E/DX2 ! ! R2 R(1,3) 1.0807 estimate D2E/DX2 ! ! R3 R(1,4) 1.3348 estimate D2E/DX2 ! ! R4 R(4,5) 1.0937 estimate D2E/DX2 ! ! R5 R(4,6) 1.4689 estimate D2E/DX2 ! ! R6 R(6,7) 1.0937 estimate D2E/DX2 ! ! R7 R(6,8) 1.3348 estimate D2E/DX2 ! ! R8 R(8,9) 1.0806 estimate D2E/DX2 ! ! R9 R(8,10) 1.0807 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.0255 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.9008 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.0737 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.1746 estimate D2E/DX2 ! ! A5 A(1,4,6) 123.0756 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.7497 estimate D2E/DX2 ! ! A7 A(4,6,7) 115.7485 estimate D2E/DX2 ! ! A8 A(4,6,8) 123.0709 estimate D2E/DX2 ! ! A9 A(7,6,8) 121.1806 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.8998 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.0739 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.0263 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 -0.000016 -1.462861 -1.118468 2 1 0 -0.000007 -1.040214 -2.113024 3 1 0 -0.000041 -2.543593 -1.118432 4 6 0 0.000000 -0.734418 0.000000 5 1 0 -0.000011 -1.209549 0.985061 6 6 0 0.000033 0.734477 0.000000 7 1 0 0.000044 1.209585 0.985065 8 6 0 0.000049 1.462825 -1.118524 9 1 0 0.000040 1.040079 -2.113039 10 1 0 0.000074 2.543555 -1.118581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080635 0.000000 3 H 1.080732 1.802599 0.000000 4 C 1.334766 2.135036 2.126970 0.000000 5 H 2.118727 3.102710 2.490854 1.093661 0.000000 6 C 2.465617 2.759420 3.463615 1.468895 2.179354 7 H 3.401003 3.828805 4.302446 2.179335 2.419134 8 C 2.925686 2.693368 4.006418 2.465557 3.400979 9 H 2.693302 2.080292 3.719132 2.759306 3.828714 10 H 4.006416 3.719182 5.087148 3.463572 4.302453 6 7 8 9 10 6 C 0.000000 7 H 1.093655 0.000000 8 C 1.334761 2.118778 0.000000 9 H 2.135024 3.102738 1.080636 0.000000 10 H 2.126966 2.490944 1.080730 1.802606 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 1.327358 0.806127 0.000000 2 1 0 1.832377 -0.149240 0.000000 3 1 0 2.009140 1.644671 0.000000 4 6 0 0.000000 0.946559 0.000000 5 1 0 -0.464541 1.936658 0.000000 6 6 0 -0.926694 -0.193130 0.000000 7 1 0 -1.990724 0.059699 0.000000 8 6 0 -0.518350 -1.463894 0.000000 9 1 0 0.519977 -1.763311 0.000000 10 1 0 -1.200115 -2.302449 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9818396 6.1277174 4.6895880 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 70.9328995621 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=2.36D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.473735462486E-01 A.U. after 12 cycles NFock= 11 Conv=0.17D-08 -V/T= 1.0036 ********************************************************************** 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 -- -1.03873 -0.93680 -0.80921 -0.67653 -0.62223 Alpha occ. eigenvalues -- -0.55217 -0.51731 -0.45662 -0.44023 -0.43773 Alpha occ. eigenvalues -- -0.35146 Alpha virt. eigenvalues -- 0.01162 0.07367 0.16129 0.19016 0.21330 Alpha virt. eigenvalues -- 0.21541 0.21690 0.22919 0.23280 0.23396 Alpha virt. eigenvalues -- 0.24597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.325694 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848086 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852241 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113009 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860979 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113005 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 0.860974 0.000000 0.000000 0.000000 8 C 0.000000 4.325687 0.000000 0.000000 9 H 0.000000 0.000000 0.848083 0.000000 10 H 0.000000 0.000000 0.000000 0.852242 Mulliken charges: 1 1 C -0.325694 2 H 0.151914 3 H 0.147759 4 C -0.113009 5 H 0.139021 6 C -0.113005 7 H 0.139026 8 C -0.325687 9 H 0.151917 10 H 0.147758 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026021 4 C 0.026012 6 C 0.026021 8 C -0.026012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0386 Y= 0.0314 Z= 0.0000 Tot= 0.0497 N-N= 7.093289956212D+01 E-N=-1.149715064532D+02 KE=-1.312149267694D+01 Symmetry A' KE=-1.164599890903D+01 Symmetry A" KE=-1.475493767912D+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 -0.000000115 -0.005135450 0.000437669 2 1 -0.000000002 -0.000079530 -0.000289221 3 1 0.000000001 0.000033763 -0.000026974 4 6 0.000000024 0.001073580 0.000404080 5 1 0.000000020 0.000888697 -0.000521290 6 6 -0.000000025 -0.001090954 0.000399921 7 1 -0.000000020 -0.000883103 -0.000523952 8 6 0.000000116 0.005144659 0.000437325 9 1 0.000000002 0.000080863 -0.000289844 10 1 -0.000000001 -0.000032525 -0.000027714 ------------------------------------------------------------------- Cartesian Forces: Max 0.005144659 RMS 0.001392711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008036645 RMS 0.002592953 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 --- 0.01177 0.02110 0.02110 0.02952 0.02952 Eigenvalues --- 0.02952 0.02952 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34393 0.34394 0.35873 0.35906 0.35906 Eigenvalues --- 0.35918 0.35918 0.58394 0.58395 RFO step: Lambda=-9.44203872D-04 EMin= 1.17740695D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05409501 RMS(Int)= 0.00065007 Iteration 2 RMS(Cart)= 0.00083429 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.58D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04210 0.00024 0.00000 0.00065 0.00065 2.04276 R2 2.04229 -0.00003 0.00000 -0.00009 -0.00009 2.04219 R3 2.52234 0.00273 0.00000 0.00466 0.00466 2.52700 R4 2.06672 -0.00086 0.00000 -0.00248 -0.00248 2.06424 R5 2.77581 0.00322 0.00000 0.00895 0.00895 2.78476 R6 2.06671 -0.00086 0.00000 -0.00248 -0.00248 2.06423 R7 2.52233 0.00273 0.00000 0.00467 0.00467 2.52701 R8 2.04211 0.00024 0.00000 0.00065 0.00065 2.04276 R9 2.04228 -0.00003 0.00000 -0.00009 -0.00009 2.04219 A1 1.97267 -0.00015 0.00000 -0.00090 -0.00090 1.97177 A2 2.16248 0.00024 0.00000 0.00146 0.00146 2.16394 A3 2.14804 -0.00009 0.00000 -0.00056 -0.00056 2.14748 A4 2.11490 -0.00342 0.00000 -0.01447 -0.01447 2.10042 A5 2.14808 0.00802 0.00000 0.03632 0.03632 2.18439 A6 2.02021 -0.00461 0.00000 -0.02184 -0.02184 1.99837 A7 2.02019 -0.00461 0.00000 -0.02183 -0.02183 1.99836 A8 2.14799 0.00804 0.00000 0.03637 0.03637 2.18437 A9 2.11500 -0.00343 0.00000 -0.01454 -0.01454 2.10046 A10 2.16246 0.00024 0.00000 0.00147 0.00147 2.16393 A11 2.14804 -0.00009 0.00000 -0.00056 -0.00056 2.14748 A12 1.97268 -0.00015 0.00000 -0.00091 -0.00091 1.97177 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 0.008037 0.000450 NO RMS Force 0.002593 0.000300 NO Maximum Displacement 0.154477 0.001800 NO RMS Displacement 0.054145 0.001200 NO Predicted change in Energy=-4.740660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000017 -1.506816 -1.115033 2 1 0 -0.000009 -1.121928 -2.125172 3 1 0 -0.000042 -2.586761 -1.075135 4 6 0 0.000000 -0.736804 -0.021748 5 1 0 -0.000010 -1.189746 0.972269 6 6 0 0.000033 0.736827 -0.021770 7 1 0 0.000043 1.189787 0.972232 8 6 0 0.000050 1.506777 -1.115100 9 1 0 0.000042 1.121824 -2.125215 10 1 0 0.000075 2.586725 -1.075268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080980 0.000000 3 H 1.080682 1.802308 0.000000 4 C 1.337232 2.138390 2.128841 0.000000 5 H 2.111247 3.098183 2.478611 1.092349 0.000000 6 C 2.495828 2.807004 3.486519 1.473631 2.167901 7 H 3.410035 3.864962 4.295815 2.167891 2.379533 8 C 3.013593 2.816085 4.093733 2.495812 3.410036 9 H 2.816064 2.243753 3.854384 2.806969 3.864940 10 H 4.093734 3.854401 5.173486 3.486510 4.295828 6 7 8 9 10 6 C 0.000000 7 H 1.092342 0.000000 8 C 1.337234 2.111264 0.000000 9 H 2.138389 3.098192 1.080981 0.000000 10 H 2.128845 2.478647 1.080682 1.802310 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 1.335244 0.865735 0.000000 2 1 0 1.889712 -0.062210 0.000000 3 1 0 1.972996 1.738172 0.000000 4 6 0 0.000000 0.938639 0.000000 5 1 0 -0.499651 1.910016 0.000000 6 6 0 -0.912958 -0.218122 0.000000 7 1 0 -1.973841 0.042145 0.000000 8 6 0 -0.531748 -1.499869 0.000000 9 1 0 0.499649 -1.823503 0.000000 10 1 0 -1.232088 -2.322911 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6188841 5.8494751 4.5567483 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 70.6503553988 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\CIS Butadiene Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000000 0.000000 -0.007264 Ang= -0.83 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=2.74D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469542928645E-01 A.U. after 11 cycles NFock= 10 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 0.000000032 0.001433059 0.001916258 2 1 0.000000005 0.000219837 0.000409276 3 1 0.000000005 0.000224926 0.000191765 4 6 0.000000055 0.002448017 -0.003314641 5 1 0.000000001 0.000056458 0.000798226 6 6 -0.000000055 -0.002451968 -0.003320858 7 1 -0.000000001 -0.000053420 0.000798961 8 6 -0.000000032 -0.001432552 0.001919529 9 1 -0.000000005 -0.000219308 0.000409638 10 1 -0.000000005 -0.000225050 0.000191846 ------------------------------------------------------------------- Cartesian Forces: Max 0.003320858 RMS 0.001256589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004382298 RMS 0.001119539 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.19D-04 DEPred=-4.74D-04 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 6.45D-02 DXNew= 5.0454D-01 1.9350D-01 Trust test= 8.84D-01 RLast= 6.45D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01177 0.02112 0.02112 0.02952 0.02952 Eigenvalues --- 0.02952 0.02952 0.15411 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.19385 0.22000 Eigenvalues --- 0.34393 0.34458 0.35904 0.35906 0.35917 Eigenvalues --- 0.35918 0.40668 0.58395 0.65719 RFO step: Lambda=-7.68982939D-05 EMin= 1.17740695D-02 Quartic linear search produced a step of -0.08209. Iteration 1 RMS(Cart)= 0.00404000 RMS(Int)= 0.00000503 Iteration 2 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.29D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04276 -0.00030 -0.00005 -0.00067 -0.00073 2.04203 R2 2.04219 -0.00022 0.00001 -0.00057 -0.00056 2.04163 R3 2.52700 -0.00314 -0.00038 -0.00418 -0.00456 2.52244 R4 2.06424 0.00070 0.00020 0.00148 0.00168 2.06592 R5 2.78476 -0.00438 -0.00073 -0.00978 -0.01051 2.77425 R6 2.06423 0.00070 0.00020 0.00148 0.00169 2.06592 R7 2.52701 -0.00314 -0.00038 -0.00418 -0.00457 2.52244 R8 2.04276 -0.00030 -0.00005 -0.00067 -0.00073 2.04203 R9 2.04219 -0.00022 0.00001 -0.00057 -0.00056 2.04163 A1 1.97177 0.00038 0.00007 0.00201 0.00209 1.97385 A2 2.16394 -0.00034 -0.00012 -0.00173 -0.00185 2.16208 A3 2.14748 -0.00003 0.00005 -0.00028 -0.00023 2.14725 A4 2.10042 0.00044 0.00119 0.00015 0.00134 2.10177 A5 2.18439 -0.00009 -0.00298 0.00536 0.00238 2.18677 A6 1.99837 -0.00035 0.00179 -0.00551 -0.00372 1.99465 A7 1.99836 -0.00035 0.00179 -0.00551 -0.00371 1.99465 A8 2.18437 -0.00008 -0.00299 0.00538 0.00240 2.18676 A9 2.10046 0.00043 0.00119 0.00012 0.00132 2.10177 A10 2.16393 -0.00034 -0.00012 -0.00173 -0.00185 2.16208 A11 2.14748 -0.00003 0.00005 -0.00028 -0.00023 2.14725 A12 1.97177 0.00038 0.00007 0.00201 0.00208 1.97385 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 0.004382 0.000450 NO RMS Force 0.001120 0.000300 NO Maximum Displacement 0.011560 0.001800 NO RMS Displacement 0.004044 0.001200 NO Predicted change in Energy=-4.211712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000017 -1.505248 -1.114600 2 1 0 -0.000009 -1.121032 -2.124582 3 1 0 -0.000042 -2.584788 -1.071891 4 6 0 0.000000 -0.734028 -0.025124 5 1 0 -0.000010 -1.183629 0.971385 6 6 0 0.000033 0.734040 -0.025153 7 1 0 0.000043 1.183679 0.971335 8 6 0 0.000050 1.505207 -1.114667 9 1 0 0.000042 1.120937 -2.124630 10 1 0 0.000075 2.584748 -1.072013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080596 0.000000 3 H 1.080384 1.802982 0.000000 4 C 1.334818 2.134830 2.126272 0.000000 5 H 2.110633 3.096600 2.477544 1.093239 0.000000 6 C 2.490242 2.801588 3.479982 1.468068 2.161144 7 H 3.403153 3.859585 4.286737 2.161141 2.367308 8 C 3.010455 2.813726 4.090218 2.490237 3.403153 9 H 2.813718 2.241968 3.852357 2.801575 3.859577 10 H 4.090218 3.852364 5.169536 3.479979 4.286740 6 7 8 9 10 6 C 0.000000 7 H 1.093235 0.000000 8 C 1.334818 2.110636 0.000000 9 H 2.134828 3.096600 1.080596 0.000000 10 H 2.126273 2.477552 1.080384 1.802983 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 1.333014 0.865605 0.000000 2 1 0 1.887932 -0.061624 0.000000 3 1 0 1.968160 1.739572 0.000000 4 6 0 0.000000 0.934975 0.000000 5 1 0 -0.503842 1.905189 0.000000 6 6 0 -0.909311 -0.217578 0.000000 7 1 0 -1.970133 0.046658 0.000000 8 6 0 -0.531635 -1.497851 0.000000 9 1 0 0.499275 -1.821753 0.000000 10 1 0 -1.233799 -2.318945 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7188014 5.8675031 4.5725660 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 70.7144479127 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\CIS Butadiene Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000084 Ang= -0.01 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=1.15D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469171184453E-01 A.U. after 9 cycles NFock= 8 Conv=0.84D-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 -0.000000011 -0.000510175 -0.000511691 2 1 0.000000002 0.000088323 -0.000041887 3 1 -0.000000001 -0.000051343 -0.000000451 4 6 0.000000007 0.000327122 -0.000089144 5 1 -0.000000008 -0.000360509 0.000643585 6 6 -0.000000007 -0.000328613 -0.000091542 7 1 0.000000008 0.000361577 0.000644682 8 6 0.000000011 0.000510326 -0.000511250 9 1 -0.000000002 -0.000088071 -0.000041851 10 1 0.000000001 0.000051364 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644682 RMS 0.000282259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000736344 RMS 0.000272647 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.72D-05 DEPred=-4.21D-05 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 5.0454D-01 4.4272D-02 Trust test= 8.83D-01 RLast= 1.48D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01177 0.02114 0.02114 0.02952 0.02952 Eigenvalues --- 0.02952 0.02952 0.15143 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16094 0.19602 0.22000 Eigenvalues --- 0.33815 0.34393 0.35906 0.35909 0.35915 Eigenvalues --- 0.35918 0.41011 0.58395 0.75623 RFO step: Lambda=-3.73506084D-06 EMin= 1.17740695D-02 Quartic linear search produced a step of -0.10526. Iteration 1 RMS(Cart)= 0.00080373 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04203 0.00007 0.00008 0.00006 0.00013 2.04216 R2 2.04163 0.00005 0.00006 0.00004 0.00010 2.04173 R3 2.52244 0.00073 0.00048 0.00036 0.00084 2.52328 R4 2.06592 0.00073 -0.00018 0.00218 0.00200 2.06792 R5 2.77425 0.00051 0.00111 -0.00045 0.00065 2.77490 R6 2.06592 0.00074 -0.00018 0.00218 0.00201 2.06792 R7 2.52244 0.00073 0.00048 0.00036 0.00084 2.52328 R8 2.04203 0.00007 0.00008 0.00006 0.00013 2.04216 R9 2.04163 0.00005 0.00006 0.00004 0.00010 2.04173 A1 1.97385 0.00004 -0.00022 0.00058 0.00036 1.97422 A2 2.16208 -0.00009 0.00020 -0.00082 -0.00063 2.16145 A3 2.14725 0.00005 0.00002 0.00024 0.00026 2.14751 A4 2.10177 -0.00005 -0.00014 -0.00003 -0.00017 2.10159 A5 2.18677 -0.00003 -0.00025 0.00011 -0.00014 2.18663 A6 1.99465 0.00008 0.00039 -0.00008 0.00031 1.99496 A7 1.99465 0.00008 0.00039 -0.00008 0.00031 1.99496 A8 2.18676 -0.00003 -0.00025 0.00012 -0.00013 2.18663 A9 2.10177 -0.00005 -0.00014 -0.00004 -0.00018 2.10160 A10 2.16208 -0.00009 0.00019 -0.00082 -0.00063 2.16145 A11 2.14725 0.00005 0.00002 0.00024 0.00026 2.14752 A12 1.97385 0.00004 -0.00022 0.00058 0.00036 1.97422 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 0.000736 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.001857 0.001800 NO RMS Displacement 0.000804 0.001200 YES Predicted change in Energy=-2.391681D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000017 -1.505531 -1.114912 2 1 0 -0.000009 -1.120516 -2.124666 3 1 0 -0.000042 -2.585139 -1.072633 4 6 0 0.000000 -0.734203 -0.024967 5 1 0 -0.000010 -1.184548 0.972368 6 6 0 0.000033 0.734211 -0.024999 7 1 0 0.000043 1.184600 0.972315 8 6 0 0.000050 1.505489 -1.114980 9 1 0 0.000042 1.120424 -2.124715 10 1 0 0.000075 2.585098 -1.072753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080666 0.000000 3 H 1.080436 1.803301 0.000000 4 C 1.335263 2.134941 2.126869 0.000000 5 H 2.111816 3.097696 2.478646 1.094298 0.000000 6 C 2.490855 2.801538 3.480751 1.468414 2.162493 7 H 3.404897 3.860680 4.288677 2.162493 2.369148 8 C 3.011020 2.813426 4.090847 2.490852 3.404896 9 H 2.813422 2.240940 3.852023 2.801532 3.860676 10 H 4.090847 3.852025 5.170238 3.480749 4.288677 6 7 8 9 10 6 C 0.000000 7 H 1.094297 0.000000 8 C 1.335263 2.111817 0.000000 9 H 2.134940 3.097695 1.080666 0.000000 10 H 2.126869 2.478649 1.080435 1.803301 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 1.333445 0.865585 0.000000 2 1 0 1.887633 -0.062162 0.000000 3 1 0 1.969025 1.739301 0.000000 4 6 0 0.000000 0.935241 0.000000 5 1 0 -0.503970 1.906581 0.000000 6 6 0 -0.909593 -0.217530 0.000000 7 1 0 -1.971512 0.046693 0.000000 8 6 0 -0.531696 -1.498202 0.000000 9 1 0 0.499508 -1.821401 0.000000 10 1 0 -1.233617 -2.319572 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7016282 5.8653091 4.5703969 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 70.7025719515 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\CIS Butadiene Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000030 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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=3.57D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469143508421E-01 A.U. after 8 cycles NFock= 7 Conv=0.59D-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 -0.000000003 -0.000112335 -0.000006486 2 1 0.000000001 0.000045513 -0.000006265 3 1 0.000000001 0.000025031 0.000017985 4 6 0.000000003 0.000115516 -0.000121162 5 1 -0.000000002 -0.000097078 0.000116149 6 6 -0.000000003 -0.000116118 -0.000122174 7 1 0.000000002 0.000097423 0.000116652 8 6 0.000000003 0.000112402 -0.000006418 9 1 -0.000000001 -0.000045390 -0.000006253 10 1 -0.000000001 -0.000024964 0.000017972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122174 RMS 0.000066806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146411 RMS 0.000042687 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.77D-06 DEPred=-2.39D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-03 DXNew= 5.0454D-01 1.0134D-02 Trust test= 1.16D+00 RLast= 3.38D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01177 0.02113 0.02114 0.02952 0.02952 Eigenvalues --- 0.02952 0.02952 0.14273 0.15687 0.16000 Eigenvalues --- 0.16000 0.16000 0.16045 0.19480 0.22000 Eigenvalues --- 0.29493 0.34393 0.35906 0.35912 0.35918 Eigenvalues --- 0.36103 0.40692 0.58395 0.77305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.29147813D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18817 -0.18817 Iteration 1 RMS(Cart)= 0.00020431 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04216 0.00002 0.00003 0.00004 0.00007 2.04223 R2 2.04173 -0.00002 0.00002 -0.00010 -0.00009 2.04164 R3 2.52328 0.00002 0.00016 -0.00015 0.00001 2.52329 R4 2.06792 0.00015 0.00038 0.00022 0.00059 2.06852 R5 2.77490 0.00002 0.00012 -0.00015 -0.00003 2.77487 R6 2.06792 0.00015 0.00038 0.00022 0.00059 2.06852 R7 2.52328 0.00002 0.00016 -0.00015 0.00001 2.52329 R8 2.04216 0.00002 0.00002 0.00004 0.00007 2.04223 R9 2.04173 -0.00002 0.00002 -0.00010 -0.00009 2.04164 A1 1.97422 0.00004 0.00007 0.00027 0.00034 1.97456 A2 2.16145 -0.00004 -0.00012 -0.00024 -0.00036 2.16109 A3 2.14751 0.00000 0.00005 -0.00003 0.00002 2.14753 A4 2.10159 -0.00004 -0.00003 -0.00031 -0.00034 2.10125 A5 2.18663 0.00001 -0.00003 0.00013 0.00010 2.18673 A6 1.99496 0.00004 0.00006 0.00018 0.00024 1.99520 A7 1.99496 0.00004 0.00006 0.00018 0.00024 1.99520 A8 2.18663 0.00001 -0.00003 0.00013 0.00010 2.18673 A9 2.10160 -0.00005 -0.00003 -0.00031 -0.00034 2.10125 A10 2.16145 -0.00004 -0.00012 -0.00024 -0.00036 2.16109 A11 2.14752 0.00000 0.00005 -0.00003 0.00002 2.14753 A12 1.97422 0.00004 0.00007 0.00027 0.00034 1.97456 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 0.000146 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-1.442697D-07 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) 1.0943 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.4684 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0943 -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) 113.1143 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8422 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0435 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.4124 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2849 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3027 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3028 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2847 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.4125 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8421 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0436 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1143 -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 -0.000017 -1.505531 -1.114912 2 1 0 -0.000009 -1.120516 -2.124666 3 1 0 -0.000042 -2.585139 -1.072633 4 6 0 0.000000 -0.734203 -0.024967 5 1 0 -0.000010 -1.184548 0.972368 6 6 0 0.000033 0.734211 -0.024999 7 1 0 0.000043 1.184600 0.972315 8 6 0 0.000050 1.505489 -1.114980 9 1 0 0.000042 1.120424 -2.124715 10 1 0 0.000075 2.585098 -1.072753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080666 0.000000 3 H 1.080436 1.803301 0.000000 4 C 1.335263 2.134941 2.126869 0.000000 5 H 2.111816 3.097696 2.478646 1.094298 0.000000 6 C 2.490855 2.801538 3.480751 1.468414 2.162493 7 H 3.404897 3.860680 4.288677 2.162493 2.369148 8 C 3.011020 2.813426 4.090847 2.490852 3.404896 9 H 2.813422 2.240940 3.852023 2.801532 3.860676 10 H 4.090847 3.852025 5.170238 3.480749 4.288677 6 7 8 9 10 6 C 0.000000 7 H 1.094297 0.000000 8 C 1.335263 2.111817 0.000000 9 H 2.134940 3.097695 1.080666 0.000000 10 H 2.126869 2.478649 1.080435 1.803301 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 1.333445 0.865585 0.000000 2 1 0 1.887633 -0.062162 0.000000 3 1 0 1.969025 1.739301 0.000000 4 6 0 0.000000 0.935241 0.000000 5 1 0 -0.503970 1.906581 0.000000 6 6 0 -0.909593 -0.217530 0.000000 7 1 0 -1.971512 0.046693 0.000000 8 6 0 -0.531696 -1.498202 0.000000 9 1 0 0.499508 -1.821401 0.000000 10 1 0 -1.233617 -2.319572 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7016282 5.8653091 4.5703969 ********************************************************************** 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 -- -1.03450 -0.94038 -0.80973 -0.67677 -0.62059 Alpha occ. eigenvalues -- -0.55086 -0.52086 -0.45609 -0.43935 -0.43742 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01104 0.07395 0.16133 0.18996 0.21348 Alpha virt. eigenvalues -- 0.21559 0.21590 0.23007 0.23270 0.23407 Alpha virt. eigenvalues -- 0.24476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323729 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 0.851746 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113678 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862372 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113678 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 0.862372 0.000000 0.000000 0.000000 8 C 0.000000 4.323728 0.000000 0.000000 9 H 0.000000 0.000000 0.848475 0.000000 10 H 0.000000 0.000000 0.000000 0.851746 Mulliken charges: 1 1 C -0.323729 2 H 0.151525 3 H 0.148254 4 C -0.113678 5 H 0.137628 6 C -0.113678 7 H 0.137628 8 C -0.323728 9 H 0.151525 10 H 0.148254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023950 4 C 0.023950 6 C 0.023950 8 C -0.023950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0563 Y= 0.0444 Z= 0.0000 Tot= 0.0717 N-N= 7.070257195146D+01 E-N=-1.145193960162D+02 KE=-1.311541186332D+01 Symmetry A' KE=-1.164070578083D+01 Symmetry A" KE=-1.474706082497D+00 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RPM6|ZDO|C4H6|BT1215|01-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.0000173254,-1.5055311318,-1.1149116532|H,-0.000008 6768,-1.1205161827,-2.1246655522|H,-0.0000415795,-2.5851391759,-1.0726 329897|C,0.0000000042,-0.7342025653,-0.0249670328|H,-0.0000101122,-1.1 845476857,0.9723681668|C,0.0000329932,0.7342114507,-0.0249988668|H,0.0 000431125,1.1846000357,0.9723150594|C,0.0000503194,1.5054885583,-1.114 979985|H,0.0000416676,1.1204242661,-2.1247152583|H,0.0000745737,2.5850 984307,-1.0727529782||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0469144 |RMSD=5.904e-009|RMSF=6.681e-005|Dipole=0.,0.0000003,0.0282182|PG=CS [ SG(C4H6)]||@ ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 23:19:24 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\CIS Butadiene Opt PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0000173254,-1.5055311318,-1.1149116532 H,0,-0.0000086768,-1.1205161827,-2.1246655522 H,0,-0.0000415795,-2.5851391759,-1.0726329897 C,0,0.0000000042,-0.7342025653,-0.0249670328 H,0,-0.0000101122,-1.1845476857,0.9723681668 C,0,0.0000329932,0.7342114507,-0.0249988668 H,0,0.0000431125,1.1846000357,0.9723150594 C,0,0.0000503194,1.5054885583,-1.114979985 H,0,0.0000416676,1.1204242661,-2.1247152583 H,0,0.0000745737,2.5850984307,-1.0727529782 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0804 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0943 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4684 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0943 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3353 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1143 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8422 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0435 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.4124 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2849 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3027 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3028 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.2847 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.4125 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.8421 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.0436 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1143 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000017 -1.505531 -1.114912 2 1 0 -0.000009 -1.120516 -2.124666 3 1 0 -0.000042 -2.585139 -1.072633 4 6 0 0.000000 -0.734203 -0.024967 5 1 0 -0.000010 -1.184548 0.972368 6 6 0 0.000033 0.734211 -0.024999 7 1 0 0.000043 1.184600 0.972315 8 6 0 0.000050 1.505489 -1.114980 9 1 0 0.000042 1.120424 -2.124715 10 1 0 0.000075 2.585098 -1.072753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080666 0.000000 3 H 1.080436 1.803301 0.000000 4 C 1.335263 2.134941 2.126869 0.000000 5 H 2.111816 3.097696 2.478646 1.094298 0.000000 6 C 2.490855 2.801538 3.480751 1.468414 2.162493 7 H 3.404897 3.860680 4.288677 2.162493 2.369148 8 C 3.011020 2.813426 4.090847 2.490852 3.404896 9 H 2.813422 2.240940 3.852023 2.801532 3.860676 10 H 4.090847 3.852025 5.170238 3.480749 4.288677 6 7 8 9 10 6 C 0.000000 7 H 1.094297 0.000000 8 C 1.335263 2.111817 0.000000 9 H 2.134940 3.097695 1.080666 0.000000 10 H 2.126869 2.478649 1.080435 1.803301 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 1.333445 0.865585 0.000000 2 1 0 1.887633 -0.062162 0.000000 3 1 0 1.969025 1.739301 0.000000 4 6 0 0.000000 0.935241 0.000000 5 1 0 -0.503970 1.906581 0.000000 6 6 0 -0.909593 -0.217530 0.000000 7 1 0 -1.971512 0.046693 0.000000 8 6 0 -0.531696 -1.498202 0.000000 9 1 0 0.499508 -1.821401 0.000000 10 1 0 -1.233617 -2.319572 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7016282 5.8653091 4.5703969 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 70.7025719515 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\CIS Butadiene Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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. SCF Done: E(RPM6) = 0.469143508418E-01 A.U. after 2 cycles NFock= 1 Conv=0.42D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871930. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.70D-01 Max=2.75D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.67D-02 Max=3.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.19D-02 Max=7.61D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.89D-03 Max=7.13D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.15D-04 Max=8.50D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.90D-05 Max=7.67D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=2.11D-06 Max=8.20D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.95D-07 Max=9.27D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 2 RMS=3.57D-08 Max=1.08D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=1.22D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -1.03450 -0.94038 -0.80973 -0.67677 -0.62059 Alpha occ. eigenvalues -- -0.55086 -0.52086 -0.45609 -0.43935 -0.43742 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01104 0.07395 0.16133 0.18996 0.21348 Alpha virt. eigenvalues -- 0.21559 0.21590 0.23007 0.23270 0.23407 Alpha virt. eigenvalues -- 0.24476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323729 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 0.851746 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113678 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862372 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113678 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 0.862372 0.000000 0.000000 0.000000 8 C 0.000000 4.323728 0.000000 0.000000 9 H 0.000000 0.000000 0.848475 0.000000 10 H 0.000000 0.000000 0.000000 0.851746 Mulliken charges: 1 1 C -0.323729 2 H 0.151525 3 H 0.148254 4 C -0.113678 5 H 0.137628 6 C -0.113678 7 H 0.137628 8 C -0.323728 9 H 0.151525 10 H 0.148254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023950 4 C 0.023950 6 C 0.023950 8 C -0.023950 APT charges: 1 1 C -0.417531 2 H 0.158530 3 H 0.198306 4 C -0.088068 5 H 0.148762 6 C -0.088069 7 H 0.148763 8 C -0.417531 9 H 0.158531 10 H 0.198306 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060695 4 C 0.060694 6 C 0.060694 8 C -0.060694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0563 Y= 0.0444 Z= 0.0000 Tot= 0.0717 N-N= 7.070257195146D+01 E-N=-1.145193960217D+02 KE=-1.311541186161D+01 Symmetry A' KE=-1.164070577916D+01 Symmetry A" KE=-1.474706082450D+00 Exact polarizability: 44.231 6.674 47.423 0.000 0.000 6.697 Approx polarizability: 31.795 0.118 31.852 0.000 0.000 4.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -85.6213 -10.8556 -7.3862 -5.0207 -0.0015 0.0077 Low frequencies --- 0.0214 283.3382 478.8633 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5962455 1.6212131 6.0265298 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- -85.6109 283.3382 478.8630 Red. masses -- 1.5036 2.5508 1.1352 Frc consts -- 0.0065 0.1207 0.1534 IR Inten -- 0.0000 0.5856 7.9576 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.09 0.23 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.46 0.32 0.37 0.00 0.00 0.00 -0.39 3 1 0.00 0.00 -0.11 -0.13 0.40 0.00 0.00 0.00 0.54 4 6 0.00 0.00 -0.13 0.08 -0.06 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.50 -0.05 -0.11 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.13 0.08 -0.06 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 0.50 0.09 0.07 0.00 0.00 0.00 0.22 8 6 0.00 0.00 -0.08 -0.20 -0.14 0.00 0.00 0.00 0.04 9 1 0.00 0.00 -0.46 -0.29 -0.40 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 0.11 -0.42 0.04 0.00 0.00 0.00 0.54 4 5 6 A' A" A' Frequencies -- 559.1527 680.7013 910.4956 Red. masses -- 2.3528 1.3049 1.5078 Frc consts -- 0.4334 0.3562 0.7365 IR Inten -- 0.1830 0.0000 4.4376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.00 0.00 0.00 -0.01 0.06 0.11 0.00 2 1 -0.45 -0.26 0.00 0.00 0.00 0.40 -0.35 -0.19 0.00 3 1 0.23 -0.28 0.00 0.00 0.00 -0.56 0.50 -0.25 0.00 4 6 -0.07 0.22 0.00 0.00 0.00 0.12 0.04 0.07 0.00 5 1 -0.13 0.16 0.00 0.00 0.00 0.12 -0.06 0.01 0.00 6 6 0.23 -0.02 0.00 0.00 0.00 -0.12 -0.06 -0.06 0.00 7 1 0.18 -0.09 0.00 0.00 0.00 -0.12 -0.02 0.06 0.00 8 6 -0.01 -0.10 0.00 0.00 0.00 0.01 -0.09 -0.09 0.00 9 1 -0.15 -0.49 0.00 0.00 0.00 -0.40 0.10 0.39 0.00 10 1 -0.33 0.16 0.00 0.00 0.00 0.56 0.36 -0.43 0.00 7 8 9 A" A" A" Frequencies -- 936.9593 984.8965 1042.0427 Red. masses -- 1.1594 1.4448 1.3553 Frc consts -- 0.5997 0.8257 0.8671 IR Inten -- 40.5580 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 2 1 0.00 0.00 -0.25 0.00 0.00 -0.21 0.00 0.00 -0.51 3 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 5 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 6 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 7 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 8 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 9 1 0.00 0.00 -0.25 0.00 0.00 0.21 0.00 0.00 0.51 10 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.48 10 11 12 A' A" A' Frequencies -- 1043.8315 1048.9805 1132.7635 Red. masses -- 1.5818 1.3260 1.7279 Frc consts -- 1.0154 0.8596 1.3063 IR Inten -- 28.4014 157.3953 0.2398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 0.00 0.00 0.00 -0.12 0.07 -0.03 0.00 2 1 0.36 0.18 0.00 0.00 0.00 0.51 0.31 0.15 0.00 3 1 -0.45 0.23 0.00 0.00 0.00 0.47 0.02 0.04 0.00 4 6 -0.01 0.10 0.00 0.00 0.00 0.03 0.01 0.17 0.00 5 1 0.15 0.18 0.00 0.00 0.00 0.05 0.46 0.37 0.00 6 6 0.11 0.01 0.00 0.00 0.00 0.03 -0.16 -0.05 0.00 7 1 0.14 0.19 0.00 0.00 0.00 0.05 -0.26 -0.53 0.00 8 6 -0.10 -0.07 0.00 0.00 0.00 -0.12 0.04 -0.06 0.00 9 1 0.09 0.40 0.00 0.00 0.00 0.51 -0.07 -0.34 0.00 10 1 0.33 -0.38 0.00 0.00 0.00 0.47 -0.04 -0.03 0.00 13 14 15 A' A' A' Frequencies -- 1268.3054 1299.1658 1330.8645 Red. masses -- 1.1188 1.2665 1.1001 Frc consts -- 1.0604 1.2594 1.1481 IR Inten -- 0.5129 0.0093 10.1962 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 -0.02 0.05 0.00 0.05 -0.01 0.00 2 1 0.24 0.09 0.00 -0.31 -0.14 0.00 -0.38 -0.27 0.00 3 1 0.08 -0.06 0.00 -0.09 0.07 0.00 -0.38 0.30 0.00 4 6 0.01 0.04 0.00 -0.02 -0.09 0.00 0.04 0.01 0.00 5 1 -0.58 -0.28 0.00 0.56 0.22 0.00 -0.17 -0.11 0.00 6 6 0.04 0.02 0.00 0.09 0.04 0.00 0.00 0.04 0.00 7 1 -0.14 -0.63 0.00 -0.09 -0.59 0.00 -0.06 -0.19 0.00 8 6 -0.05 0.03 0.00 -0.05 0.01 0.00 -0.02 0.04 0.00 9 1 0.03 0.25 0.00 0.07 0.34 0.00 -0.17 -0.43 0.00 10 1 -0.07 0.07 0.00 -0.09 0.07 0.00 0.39 -0.30 0.00 16 17 18 A' A' A' Frequencies -- 1351.5548 1774.7474 1778.3671 Red. masses -- 1.2897 9.0257 8.1754 Frc consts -- 1.3880 16.7496 15.2335 IR Inten -- 31.9902 0.2061 0.1438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.00 0.38 -0.01 0.00 -0.38 0.02 0.00 2 1 0.34 0.26 0.00 0.07 -0.21 0.00 -0.07 0.20 0.00 3 1 0.41 -0.34 0.00 0.12 0.14 0.00 -0.09 -0.19 0.00 4 6 -0.05 -0.07 0.00 -0.46 -0.10 0.00 0.43 -0.02 0.00 5 1 0.13 0.04 0.00 -0.20 0.11 0.00 -0.14 -0.25 0.00 6 6 0.06 0.07 0.00 -0.01 0.47 0.00 -0.12 0.41 0.00 7 1 -0.01 -0.14 0.00 -0.15 0.16 0.00 -0.21 -0.19 0.00 8 6 -0.04 0.06 0.00 0.10 -0.37 0.00 0.11 -0.36 0.00 9 1 -0.17 -0.39 0.00 0.22 -0.02 0.00 0.22 -0.02 0.00 10 1 0.42 -0.32 0.00 -0.11 -0.15 0.00 -0.16 -0.13 0.00 19 20 21 A' A' A' Frequencies -- 2719.9780 2722.4893 2745.4032 Red. masses -- 1.0803 1.0851 1.0815 Frc consts -- 4.7091 4.7388 4.8025 IR Inten -- 33.3590 1.4991 47.3902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 2 1 0.25 -0.37 0.00 -0.26 0.38 0.00 -0.14 0.19 0.00 3 1 -0.25 -0.30 0.00 0.28 0.33 0.00 0.19 0.23 0.00 4 6 0.01 -0.02 0.00 -0.02 0.01 0.00 0.02 -0.04 0.00 5 1 -0.18 0.34 0.00 0.14 -0.27 0.00 -0.28 0.53 0.00 6 6 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.05 0.01 0.00 7 1 0.37 -0.09 0.00 0.30 -0.07 0.00 0.58 -0.15 0.00 8 6 0.05 0.01 0.00 0.05 0.01 0.00 -0.03 -0.01 0.00 9 1 -0.41 0.16 0.00 -0.43 0.17 0.00 0.22 -0.09 0.00 10 1 -0.24 -0.32 0.00 -0.26 -0.35 0.00 0.18 0.23 0.00 22 23 24 A' A' A' Frequencies -- 2755.0159 2782.7577 2789.3169 Red. masses -- 1.0846 1.0553 1.0544 Frc consts -- 4.8503 4.8146 4.8334 IR Inten -- 133.4945 140.9789 74.5059 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 2 1 -0.12 0.16 0.00 -0.25 0.42 0.00 0.25 -0.42 0.00 3 1 0.14 0.17 0.00 -0.30 -0.41 0.00 0.30 0.41 0.00 4 6 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 0.56 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 6 6 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.62 0.16 0.00 0.05 -0.01 0.00 0.02 -0.01 0.00 8 6 0.03 0.01 0.00 -0.01 0.04 0.00 -0.01 0.04 0.00 9 1 -0.18 0.08 0.00 0.47 -0.15 0.00 0.47 -0.15 0.00 10 1 -0.13 -0.18 0.00 -0.33 -0.38 0.00 -0.33 -0.38 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.17871 307.69754 394.87625 X 0.61944 0.78505 0.00000 Y 0.78505 -0.61944 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99352 0.28149 0.21934 Rotational constants (GHZ): 20.70163 5.86531 4.57040 1 imaginary frequencies ignored. Zero-point vibrational energy 205877.3 (Joules/Mol) 49.20585 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.66 688.98 804.50 979.38 1310.00 (Kelvin) 1348.07 1417.04 1499.27 1501.84 1509.25 1629.79 1824.81 1869.21 1914.81 1944.58 2553.46 2558.67 3913.44 3917.05 3950.02 3963.85 4003.76 4013.20 Zero-point correction= 0.078415 (Hartree/Particle) Thermal correction to Energy= 0.082532 Thermal correction to Enthalpy= 0.083476 Thermal correction to Gibbs Free Energy= 0.052310 Sum of electronic and zero-point Energies= 0.125329 Sum of electronic and thermal Energies= 0.129446 Sum of electronic and thermal Enthalpies= 0.130390 Sum of electronic and thermal Free Energies= 0.099224 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.155 65.595 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.012 8.194 3.836 Vibration 1 0.682 1.705 1.513 Vibration 2 0.835 1.297 0.713 Vibration 3 0.915 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.869508D-24 -24.060727 -55.401870 Total V=0 0.101711D+13 12.007367 27.647984 Vib (Bot) 0.151118D-35 -35.820683 -82.480170 Vib (Bot) 1 0.677359D+00 -0.169181 -0.389554 Vib (Bot) 2 0.349598D+00 -0.456431 -1.050971 Vib (Bot) 3 0.278190D+00 -0.555659 -1.279451 Vib (V=0) 0.176771D+01 0.247411 0.569684 Vib (V=0) 1 0.134191D+01 0.127724 0.294095 Vib (V=0) 2 0.111010D+01 0.045361 0.104448 Vib (V=0) 3 0.107218D+01 0.030268 0.069694 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368421D+05 4.566344 10.514396 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000003 -0.000112334 -0.000006485 2 1 0.000000001 0.000045513 -0.000006265 3 1 0.000000001 0.000025031 0.000017985 4 6 0.000000003 0.000115515 -0.000121162 5 1 -0.000000002 -0.000097078 0.000116149 6 6 -0.000000003 -0.000116117 -0.000122174 7 1 0.000000002 0.000097423 0.000116652 8 6 0.000000003 0.000112402 -0.000006418 9 1 -0.000000001 -0.000045390 -0.000006254 10 1 -0.000000001 -0.000024964 0.000017972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122174 RMS 0.000066806 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146411 RMS 0.000042687 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04661 0.04661 0.08556 0.08612 0.10519 Eigenvalues --- 0.10521 0.11165 0.11552 0.13751 0.16960 Eigenvalues --- 0.26848 0.26926 0.27700 0.27907 0.28081 Eigenvalues --- 0.28150 0.43039 0.77081 0.78370 Eigenvalue 1 is -9.51D-04 should be greater than 0.000000 Eigenvector: D6 D8 D5 D7 D1 1 -0.51727 -0.49949 -0.49949 -0.48171 -0.02237 D11 D3 D12 D10 D4 1 -0.02236 -0.01125 -0.01125 0.00755 0.00755 Angle between quadratic step and forces= 28.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023637 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.41D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04216 0.00002 0.00000 0.00011 0.00011 2.04228 R2 2.04173 -0.00002 0.00000 -0.00014 -0.00014 2.04158 R3 2.52328 0.00002 0.00000 0.00006 0.00006 2.52334 R4 2.06792 0.00015 0.00000 0.00057 0.00057 2.06849 R5 2.77490 0.00002 0.00000 -0.00014 -0.00014 2.77476 R6 2.06792 0.00015 0.00000 0.00057 0.00057 2.06849 R7 2.52328 0.00002 0.00000 0.00006 0.00006 2.52334 R8 2.04216 0.00002 0.00000 0.00011 0.00011 2.04228 R9 2.04173 -0.00002 0.00000 -0.00014 -0.00014 2.04158 A1 1.97422 0.00004 0.00000 0.00047 0.00047 1.97469 A2 2.16145 -0.00004 0.00000 -0.00046 -0.00046 2.16099 A3 2.14751 0.00000 0.00000 -0.00001 -0.00001 2.14751 A4 2.10159 -0.00004 0.00000 -0.00044 -0.00044 2.10116 A5 2.18663 0.00001 0.00000 0.00012 0.00012 2.18676 A6 1.99496 0.00004 0.00000 0.00031 0.00031 1.99527 A7 1.99496 0.00004 0.00000 0.00031 0.00031 1.99527 A8 2.18663 0.00001 0.00000 0.00013 0.00013 2.18676 A9 2.10160 -0.00005 0.00000 -0.00044 -0.00044 2.10116 A10 2.16145 -0.00004 0.00000 -0.00046 -0.00046 2.16099 A11 2.14752 0.00000 0.00000 -0.00001 -0.00001 2.14751 A12 1.97422 0.00004 0.00000 0.00047 0.00047 1.97469 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 0.000146 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-1.599481D-07 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) 1.0943 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.4684 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0943 -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) 113.1143 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8422 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0435 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.4124 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2849 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3027 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3028 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2847 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.4125 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8421 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0436 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1143 -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 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RPM6|ZDO|C4H6|BT1215|01-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.0000173254,-1.5055311318,-1.1149116532|H,-0.0 000086768,-1.1205161827,-2.1246655522|H,-0.0000415795,-2.5851391759,-1 .0726329897|C,0.0000000042,-0.7342025653,-0.0249670328|H,-0.0000101122 ,-1.1845476857,0.9723681668|C,0.0000329932,0.7342114507,-0.0249988668| H,0.0000431125,1.1846000357,0.9723150594|C,0.0000503194,1.5054885583,- 1.114979985|H,0.0000416676,1.1204242661,-2.1247152583|H,0.0000745737,2 .5850984307,-1.0727529782||Version=EM64W-G09RevD.01|State=1-A'|HF=0.04 69144|RMSD=4.179e-010|RMSF=6.681e-005|ZeroPoint=0.0784145|Thermal=0.08 25319|Dipole=0.,0.0000003,0.0282182|DipoleDeriv=-0.4018848,-0.0000022, 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SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 23:19:28 2018.