Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9460. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\Bu tadieneOPT.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 -4.55855 -0.84144 -0.08636 H -4.02538 -1.76914 -0.08636 H -5.62855 -0.84144 -0.08636 C -3.88327 0.33354 -0.08636 H -2.81327 0.33354 -0.08636 C -4.58157 1.54857 -0.08636 H -4.0429 2.47309 -0.08636 C -5.98294 1.5569 -0.08636 H -6.52709 0.63559 -0.08636 H -6.51058 2.48775 -0.08636 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) 1.4014 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.4014 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) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.2269 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) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.558545 -0.841439 -0.086363 2 1 0 -4.025382 -1.769144 -0.086363 3 1 0 -5.628545 -0.841439 -0.086363 4 6 0 -3.883271 0.333538 -0.086363 5 1 0 -2.813271 0.333538 -0.086363 6 6 0 -4.581566 1.548571 -0.086363 7 1 0 -4.042900 2.473092 -0.086363 8 6 0 -5.982941 1.556898 -0.086363 9 1 0 -6.527091 0.635594 -0.086363 10 1 0 -6.510584 2.487754 -0.086363 --------------------------------------------------------------------- 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 2.103938 2.427032 3.050630 1.070000 0.000000 6 C 2.390122 3.364012 2.609275 1.401400 2.145501 7 H 3.354401 4.242273 3.674288 2.145501 2.467727 8 C 2.789431 3.859352 2.424380 2.430067 3.397561 9 H 2.461056 3.470060 1.728875 2.661019 3.726083 10 H 3.859272 4.929240 3.444056 3.397561 4.279108 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.401400 2.145501 0.000000 9 H 2.149092 3.089920 1.070000 0.000000 10 H 2.145501 2.467727 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 -0.542226 -1.386873 0.000000 2 1 0 -1.264378 -2.176428 0.000000 3 1 0 0.502166 -1.619567 0.000000 4 6 0 -0.945816 -0.093165 0.000000 5 1 0 -1.990208 0.139528 0.000000 6 6 0 0.000000 0.940931 0.000000 7 1 0 -0.324718 1.960469 0.000000 8 6 0 1.369647 0.644300 0.000000 9 1 0 1.700417 -0.373291 0.000000 10 1 0 2.087095 1.438132 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6817722 6.7115827 4.9376799 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 71.5569591119 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=887853. 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= 4 Cut=1.00D-07 Err=2.17D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.599837168601E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0046 ********************************************************************** 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 -- -1.05589 -0.92099 -0.82296 -0.67203 -0.63445 Alpha occ. eigenvalues -- -0.55300 -0.50932 -0.46066 -0.45419 -0.43956 Alpha occ. eigenvalues -- -0.33861 Alpha virt. eigenvalues -- -0.00083 0.07043 0.17392 0.18313 0.20746 Alpha virt. eigenvalues -- 0.21538 0.22183 0.22408 0.23529 0.23686 Alpha virt. eigenvalues -- 0.24977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.313218 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.853474 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127593 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859254 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124855 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 0.860544 0.000000 0.000000 0.000000 8 C 0.000000 4.309787 0.000000 0.000000 9 H 0.000000 0.000000 0.849320 0.000000 10 H 0.000000 0.000000 0.000000 0.855217 Mulliken charges: 1 1 C -0.313218 2 H 0.146526 3 H 0.153261 4 C -0.127593 5 H 0.140746 6 C -0.124855 7 H 0.139456 8 C -0.309787 9 H 0.150680 10 H 0.144783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013430 4 C 0.013153 6 C 0.014602 8 C -0.014325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0437 Y= 0.0285 Z= 0.0000 Tot= 0.0522 N-N= 7.155695911190D+01 E-N=-1.161182244511D+02 KE=-1.315240951488D+01 Symmetry A' KE=-1.168888093640D+01 Symmetry A" KE=-1.463528578473D+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 0.021900104 0.011177089 0.000000000 2 1 -0.003592984 -0.006975613 0.000000000 3 1 -0.006382613 -0.009761693 0.000000000 4 6 0.005869612 -0.053978044 0.000000000 5 1 0.012323278 0.002488583 0.000000000 6 6 -0.090750795 0.035976182 0.000000000 7 1 0.004939320 0.008337333 0.000000000 8 6 0.068302267 0.012970414 0.000000000 9 1 -0.007581381 0.000484544 0.000000000 10 1 -0.005026808 -0.000718795 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.090750795 RMS 0.024798593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064469880 RMS 0.017488912 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 --- 0.02070 0.02070 0.02070 0.02070 0.02376 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.45389 0.45389 0.53930 RFO step: Lambda=-2.65364093D-02 EMin= 2.07023639D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18356967 RMS(Int)= 0.00743332 Iteration 2 RMS(Cart)= 0.00855514 RMS(Int)= 0.00001638 Iteration 3 RMS(Cart)= 0.00002555 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.46D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00426 0.00000 0.01068 0.01068 2.03268 R2 2.02201 0.00638 0.00000 0.01600 0.01600 2.03801 R3 2.56096 -0.00112 0.00000 -0.00198 -0.00198 2.55898 R4 2.02201 0.01232 0.00000 0.03090 0.03090 2.05290 R5 2.64826 0.06447 0.00000 0.13419 0.13419 2.78245 R6 2.02201 0.00969 0.00000 0.02430 0.02430 2.04630 R7 2.64826 -0.05562 0.00000 -0.11577 -0.11577 2.53250 R8 2.02201 0.00344 0.00000 0.00862 0.00862 2.03063 R9 2.02201 0.00185 0.00000 0.00465 0.00465 2.02665 A1 2.09241 -0.01102 0.00000 -0.05909 -0.05909 2.03333 A2 2.09836 0.00231 0.00000 0.01236 0.01236 2.11071 A3 2.09241 0.00872 0.00000 0.04673 0.04673 2.13914 A4 2.09241 -0.01165 0.00000 -0.04397 -0.04397 2.04844 A5 2.09836 0.02833 0.00000 0.11492 0.11492 2.21328 A6 2.09241 -0.01668 0.00000 -0.07095 -0.07095 2.02146 A7 2.09241 -0.01301 0.00000 -0.05286 -0.05286 2.03955 A8 2.09836 0.02588 0.00000 0.10496 0.10496 2.20331 A9 2.09241 -0.01287 0.00000 -0.05210 -0.05210 2.04032 A10 2.09836 0.00595 0.00000 0.03187 0.03187 2.13023 A11 2.09241 0.00181 0.00000 0.00969 0.00969 2.10210 A12 2.09241 -0.00775 0.00000 -0.04156 -0.04156 2.05086 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 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 0.064470 0.000450 NO RMS Force 0.017489 0.000300 NO Maximum Displacement 0.570772 0.001800 NO RMS Displacement 0.183190 0.001200 NO Predicted change in Energy=-1.431359D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.475565 -0.968508 -0.086363 2 1 0 -3.845776 -1.840510 -0.086363 3 1 0 -5.539745 -1.143479 -0.086363 4 6 0 -3.941523 0.275890 -0.086363 5 1 0 -2.858008 0.354319 -0.086363 6 6 0 -4.676872 1.551530 -0.086363 7 1 0 -4.084244 2.457826 -0.086363 8 6 0 -6.008972 1.698104 -0.086363 9 1 0 -6.675436 0.855187 -0.086363 10 1 0 -6.447956 2.676603 -0.086363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075649 0.000000 3 H 1.078468 1.831770 0.000000 4 C 1.354152 2.118565 2.137503 0.000000 5 H 2.089585 2.406857 3.071663 1.086351 0.000000 6 C 2.528066 3.492371 2.829774 1.472411 2.177517 7 H 3.448608 4.304946 3.884312 2.186599 2.434830 8 C 3.076062 4.147433 2.880064 2.509389 3.425541 9 H 2.857499 3.908166 2.298796 2.794614 3.850147 10 H 4.144534 5.213027 3.926561 3.470681 4.275597 6 7 8 9 10 6 C 0.000000 7 H 1.082857 0.000000 8 C 1.340139 2.069240 0.000000 9 H 2.116401 3.046757 1.074562 0.000000 10 H 2.098220 2.373814 1.072459 1.835567 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 1.353834 -0.898922 0.000000 2 1 0 1.926654 -1.809360 0.000000 3 1 0 1.914472 0.022370 0.000000 4 6 0 0.000000 -0.928271 0.000000 5 1 0 -0.478356 -1.903634 0.000000 6 6 0 -0.907589 0.231159 0.000000 7 1 0 -1.969840 0.020911 0.000000 8 6 0 -0.544814 1.521262 0.000000 9 1 0 0.486308 1.823705 0.000000 10 1 0 -1.287819 2.294640 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1910345 5.6702498 4.4732954 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 70.5290385588 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\ButadieneOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.762007 0.000000 0.000000 -0.647569 Ang= -80.72 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=887853. 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=9.53D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.487719245006E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-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 0.005378814 0.026915651 0.000000000 2 1 -0.001876686 -0.003119813 0.000000000 3 1 0.000551964 -0.002509166 0.000000000 4 6 -0.011696283 -0.015663003 0.000000000 5 1 0.003856914 0.004643728 0.000000000 6 6 -0.004557510 -0.007515575 0.000000000 7 1 0.009295252 0.001782886 0.000000000 8 6 0.010687479 -0.006610713 0.000000000 9 1 -0.005193428 0.000547453 0.000000000 10 1 -0.006446515 0.001528552 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026915651 RMS 0.007274927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021160220 RMS 0.005396522 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.12D-02 DEPred=-1.43D-02 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 5.0454D-01 8.4208D-01 Trust test= 7.83D-01 RLast= 2.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02380 Eigenvalues --- 0.02681 0.02681 0.14548 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16199 0.21992 0.24914 Eigenvalues --- 0.35840 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37290 0.44293 0.47279 0.61600 RFO step: Lambda=-2.42699036D-03 EMin= 2.07023639D-02 Quartic linear search produced a step of -0.08673. Iteration 1 RMS(Cart)= 0.02966390 RMS(Int)= 0.00036730 Iteration 2 RMS(Cart)= 0.00036183 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.40D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03268 0.00143 -0.00093 0.00527 0.00434 2.03703 R2 2.03801 -0.00014 -0.00139 0.00234 0.00096 2.03897 R3 2.55898 -0.02116 0.00017 -0.03598 -0.03581 2.52316 R4 2.05290 0.00418 -0.00268 0.01536 0.01268 2.06558 R5 2.78245 -0.01079 -0.01164 0.00117 -0.01047 2.77198 R6 2.04630 0.00658 -0.00211 0.02009 0.01798 2.06428 R7 2.53250 0.00045 0.01004 -0.01871 -0.00867 2.52382 R8 2.03063 0.00279 -0.00075 0.00824 0.00749 2.03812 R9 2.02665 0.00403 -0.00040 0.01060 0.01020 2.03685 A1 2.03333 -0.00401 0.00512 -0.03153 -0.02641 2.00692 A2 2.11071 0.00279 -0.00107 0.01758 0.01651 2.12722 A3 2.13914 0.00122 -0.00405 0.01395 0.00990 2.14904 A4 2.04844 0.00749 0.00381 0.03038 0.03420 2.08264 A5 2.21328 -0.00604 -0.00997 -0.00645 -0.01642 2.19686 A6 2.02146 -0.00145 0.00615 -0.02393 -0.01778 2.00369 A7 2.03955 -0.00483 0.00458 -0.03877 -0.03419 2.00536 A8 2.20331 -0.00427 -0.00910 -0.00079 -0.00989 2.19342 A9 2.04032 0.00910 0.00452 0.03956 0.04408 2.08440 A10 2.13023 0.00242 -0.00276 0.01847 0.01571 2.14593 A11 2.10210 0.00411 -0.00084 0.02459 0.02375 2.12585 A12 2.05086 -0.00654 0.00360 -0.04306 -0.03945 2.01140 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 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 0.021160 0.000450 NO RMS Force 0.005397 0.000300 NO Maximum Displacement 0.077442 0.001800 NO RMS Displacement 0.029745 0.001200 NO Predicted change in Energy=-1.344628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.481681 -0.941361 -0.086363 2 1 0 -3.878499 -1.834749 -0.086363 3 1 0 -5.547260 -1.110850 -0.086363 4 6 0 -3.936619 0.277519 -0.086363 5 1 0 -2.848116 0.377210 -0.086363 6 6 0 -4.670844 1.547409 -0.086363 7 1 0 -4.043264 2.441512 -0.086363 8 6 0 -5.999933 1.678619 -0.086363 9 1 0 -6.672672 0.835623 -0.086363 10 1 0 -6.475208 2.646031 -0.086363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077948 0.000000 3 H 1.078974 1.819009 0.000000 4 C 1.335201 2.113067 2.126437 0.000000 5 H 2.099325 2.440175 3.082159 1.093058 0.000000 6 C 2.495949 3.473731 2.799009 1.466871 2.166034 7 H 3.411165 4.279435 3.857627 2.166620 2.385313 8 C 3.028099 4.104174 2.825960 2.494062 3.409929 9 H 2.821013 3.865009 2.248401 2.792395 3.851931 10 H 4.104087 5.178831 3.869786 3.471928 4.278240 6 7 8 9 10 6 C 0.000000 7 H 1.092373 0.000000 8 C 1.335549 2.100133 0.000000 9 H 2.124607 3.081018 1.078527 0.000000 10 H 2.112509 2.440528 1.077855 1.821145 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 1.334206 -0.878857 0.000000 2 1 0 1.938434 -1.771539 0.000000 3 1 0 1.888611 0.046788 0.000000 4 6 0 0.000000 -0.930392 0.000000 5 1 0 -0.498180 -1.903322 0.000000 6 6 0 -0.904769 0.224209 0.000000 7 1 0 -1.968349 -0.024939 0.000000 8 6 0 -0.531192 1.506447 0.000000 9 1 0 0.501793 1.816547 0.000000 10 1 0 -1.251781 2.308023 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9909405 5.8185694 4.5557433 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 70.7179060266 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\ButadieneOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000551 Ang= -0.06 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=887853. 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=1.31D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.471552146374E-01 A.U. after 12 cycles NFock= 11 Conv=0.17D-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 -0.000598408 0.002602449 0.000000000 2 1 -0.001194115 -0.002420145 0.000000000 3 1 -0.000463642 -0.001984576 0.000000000 4 6 0.000987994 0.000666449 0.000000000 5 1 0.001184142 0.001785980 0.000000000 6 6 0.000384312 -0.000052715 0.000000000 7 1 0.002260838 0.000291682 0.000000000 8 6 0.002705562 -0.001560758 0.000000000 9 1 -0.002361648 0.000598788 0.000000000 10 1 -0.002905034 0.000072847 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002905034 RMS 0.001342423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003256270 RMS 0.001455922 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= -1.62D-03 DEPred=-1.34D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 8.4853D-01 3.0787D-01 Trust test= 1.20D+00 RLast= 1.03D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02388 Eigenvalues --- 0.02681 0.02681 0.10364 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.16375 0.21994 0.23855 Eigenvalues --- 0.35517 0.37230 0.37230 0.37230 0.37251 Eigenvalues --- 0.37350 0.45986 0.48289 0.68052 RFO step: Lambda=-3.16746283D-04 EMin= 2.07023639D-02 Quartic linear search produced a step of 0.26201. Iteration 1 RMS(Cart)= 0.01557397 RMS(Int)= 0.00015512 Iteration 2 RMS(Cart)= 0.00016529 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.28D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03703 0.00134 0.00114 0.00418 0.00531 2.04234 R2 2.03897 0.00077 0.00025 0.00297 0.00322 2.04218 R3 2.52316 0.00257 -0.00938 0.01179 0.00241 2.52557 R4 2.06558 0.00134 0.00332 0.00346 0.00678 2.07236 R5 2.77198 -0.00060 -0.00274 0.00433 0.00158 2.77357 R6 2.06428 0.00154 0.00471 0.00304 0.00775 2.07204 R7 2.52382 0.00246 -0.00227 0.00458 0.00231 2.52613 R8 2.03812 0.00101 0.00196 0.00246 0.00442 2.04255 R9 2.03685 0.00135 0.00267 0.00305 0.00573 2.04258 A1 2.00692 -0.00287 -0.00692 -0.01977 -0.02669 1.98024 A2 2.12722 0.00190 0.00433 0.01253 0.01685 2.14407 A3 2.14904 0.00097 0.00259 0.00724 0.00983 2.15888 A4 2.08264 0.00257 0.00896 0.01138 0.02034 2.10297 A5 2.19686 -0.00169 -0.00430 -0.00368 -0.00798 2.18888 A6 2.00369 -0.00088 -0.00466 -0.00770 -0.01236 1.99133 A7 2.00536 -0.00112 -0.00896 -0.00581 -0.01477 1.99060 A8 2.19342 -0.00124 -0.00259 -0.00242 -0.00501 2.18841 A9 2.08440 0.00235 0.01155 0.00823 0.01978 2.10418 A10 2.14593 0.00127 0.00412 0.00817 0.01228 2.15822 A11 2.12585 0.00199 0.00622 0.01191 0.01813 2.14398 A12 2.01140 -0.00326 -0.01034 -0.02008 -0.03042 1.98098 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 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 0.003256 0.000450 NO RMS Force 0.001456 0.000300 NO Maximum Displacement 0.040300 0.001800 NO RMS Displacement 0.015603 0.001200 NO Predicted change in Energy=-2.390331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.483036 -0.935439 -0.086363 2 1 0 -3.899825 -1.845333 -0.086363 3 1 0 -5.549813 -1.108208 -0.086363 4 6 0 -3.928913 0.280750 -0.086363 5 1 0 -2.838268 0.395311 -0.086363 6 6 0 -4.664787 1.550655 -0.086363 7 1 0 -4.022525 2.439339 -0.086363 8 6 0 -5.995851 1.674029 -0.086363 9 1 0 -6.675365 0.833470 -0.086363 10 1 0 -6.495712 2.632388 -0.086363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080760 0.000000 3 H 1.080676 1.807157 0.000000 4 C 1.336476 2.126282 2.134601 0.000000 5 H 2.115693 2.479392 3.100491 1.096645 0.000000 6 C 2.492729 3.481077 2.802289 1.467709 2.161247 7 H 3.406053 4.286428 3.862343 2.160618 2.362311 8 C 3.016278 4.096246 2.817763 2.492681 3.406677 9 H 2.816974 3.857409 2.244321 2.801516 3.862032 10 H 4.096371 5.175772 3.858339 3.481186 4.287354 6 7 8 9 10 6 C 0.000000 7 H 1.096476 0.000000 8 C 1.336770 2.116534 0.000000 9 H 2.134661 3.101027 1.080869 0.000000 10 H 2.126601 2.480710 1.080885 1.807866 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 1.334839 -0.868136 0.000000 2 1 0 1.965249 -1.745988 0.000000 3 1 0 1.889125 0.059565 0.000000 4 6 0 0.000000 -0.934280 0.000000 5 1 0 -0.508997 -1.905646 0.000000 6 6 0 -0.908663 0.218326 0.000000 7 1 0 -1.971647 -0.050607 0.000000 8 6 0 -0.532071 1.500953 0.000000 9 1 0 0.499933 1.822269 0.000000 10 1 0 -1.238288 2.319226 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7047370 5.8518672 4.5623819 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 70.6744622773 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\ButadieneOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001902 Ang= -0.22 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=887853. 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=9.70D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469311442365E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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 0.001036174 0.001693481 0.000000000 2 1 -0.000423133 0.000050085 0.000000000 3 1 0.000148212 -0.000230646 0.000000000 4 6 0.000316435 -0.001222366 0.000000000 5 1 -0.000969125 -0.000522386 0.000000000 6 6 -0.001226978 0.000782415 0.000000000 7 1 -0.001005570 -0.000471785 0.000000000 8 6 0.002356611 0.000048575 0.000000000 9 1 -0.000093010 0.000359865 0.000000000 10 1 -0.000139616 -0.000487237 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002356611 RMS 0.000737271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002122192 RMS 0.000588666 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= -2.24D-04 DEPred=-2.39D-04 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 6.30D-02 DXNew= 8.4853D-01 1.8908D-01 Trust test= 9.37D-01 RLast= 6.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02393 Eigenvalues --- 0.02681 0.02681 0.09261 0.16000 0.16000 Eigenvalues --- 0.16028 0.16063 0.16964 0.21994 0.23749 Eigenvalues --- 0.36586 0.37230 0.37230 0.37234 0.37299 Eigenvalues --- 0.37528 0.46422 0.51748 0.68325 RFO step: Lambda=-2.94624411D-05 EMin= 2.07023639D-02 Quartic linear search produced a step of -0.03982. Iteration 1 RMS(Cart)= 0.00316760 RMS(Int)= 0.00000564 Iteration 2 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.29D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04234 -0.00027 -0.00021 -0.00012 -0.00033 2.04201 R2 2.04218 -0.00011 -0.00013 0.00007 -0.00005 2.04213 R3 2.52557 -0.00169 -0.00010 -0.00286 -0.00295 2.52262 R4 2.07236 -0.00102 -0.00027 -0.00191 -0.00218 2.07018 R5 2.77357 0.00026 -0.00006 0.00082 0.00076 2.77433 R6 2.07204 -0.00097 -0.00031 -0.00168 -0.00199 2.07005 R7 2.52613 -0.00212 -0.00009 -0.00444 -0.00453 2.52160 R8 2.04255 -0.00022 -0.00018 -0.00009 -0.00026 2.04228 R9 2.04258 -0.00037 -0.00023 -0.00033 -0.00056 2.04202 A1 1.98024 -0.00040 0.00106 -0.00534 -0.00427 1.97596 A2 2.14407 0.00028 -0.00067 0.00354 0.00287 2.14694 A3 2.15888 0.00012 -0.00039 0.00180 0.00140 2.16028 A4 2.10297 -0.00029 -0.00081 0.00021 -0.00060 2.10237 A5 2.18888 -0.00028 0.00032 -0.00212 -0.00180 2.18708 A6 1.99133 0.00058 0.00049 0.00191 0.00241 1.99373 A7 1.99060 0.00068 0.00059 0.00230 0.00289 1.99349 A8 2.18841 -0.00024 0.00020 -0.00161 -0.00141 2.18700 A9 2.10418 -0.00044 -0.00079 -0.00069 -0.00148 2.10270 A10 2.15822 0.00017 -0.00049 0.00238 0.00189 2.16011 A11 2.14398 0.00027 -0.00072 0.00366 0.00294 2.14692 A12 1.98098 -0.00044 0.00121 -0.00604 -0.00483 1.97616 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 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 0.002122 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.008143 0.001800 NO RMS Displacement 0.003168 0.001200 NO Predicted change in Energy=-1.512661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.483145 -0.932640 -0.086363 2 1 0 -3.904134 -1.845003 -0.086363 3 1 0 -5.549933 -1.105157 -0.086363 4 6 0 -3.927683 0.281221 -0.086363 5 1 0 -2.837932 0.393223 -0.086363 6 6 0 -4.663971 1.551351 -0.086363 7 1 0 -4.025043 2.441140 -0.086363 8 6 0 -5.992841 1.672410 -0.086363 9 1 0 -6.672531 0.832175 -0.086363 10 1 0 -6.496883 2.628241 -0.086363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080583 0.000000 3 H 1.080647 1.804446 0.000000 4 C 1.334914 2.126354 2.133949 0.000000 5 H 2.112969 2.479202 3.098401 1.095492 0.000000 6 C 2.490564 3.480312 2.800350 1.468111 2.162332 7 H 3.404739 4.287848 3.860247 2.162112 2.367108 8 C 3.010891 4.090829 2.812657 2.490036 3.404375 9 H 2.812114 3.851143 2.239080 2.799597 3.859642 10 H 4.090845 5.170325 3.851619 3.479841 4.287567 6 7 8 9 10 6 C 0.000000 7 H 1.095424 0.000000 8 C 1.334372 2.112622 0.000000 9 H 2.133431 3.098058 1.080729 0.000000 10 H 2.125855 2.478911 1.080589 1.804635 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 1.333152 -0.866060 0.000000 2 1 0 1.967618 -1.740767 0.000000 3 1 0 1.886986 0.061876 0.000000 4 6 0 0.000000 -0.934627 0.000000 5 1 0 -0.506056 -1.906229 0.000000 6 6 0 -0.908995 0.218229 0.000000 7 1 0 -1.971712 -0.047452 0.000000 8 6 0 -0.531369 1.498052 0.000000 9 1 0 0.500323 1.819900 0.000000 10 1 0 -1.233890 2.319110 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7193767 5.8665759 4.5720308 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 70.7079023272 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\ButadieneOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000132 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=887853. 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=1.66D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469170311262E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-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 0.000028496 -0.000397994 0.000000000 2 1 -0.000128817 0.000035487 0.000000000 3 1 -0.000034930 -0.000110894 0.000000000 4 6 0.000732140 0.000353580 0.000000000 5 1 -0.000395783 -0.000201047 0.000000000 6 6 0.001384984 0.000308587 0.000000000 7 1 -0.000337722 -0.000190122 0.000000000 8 6 -0.001034276 0.000271567 0.000000000 9 1 -0.000138894 0.000055309 0.000000000 10 1 -0.000075199 -0.000124473 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384984 RMS 0.000382939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001261583 RMS 0.000274291 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.41D-05 DEPred=-1.51D-05 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 8.4853D-01 3.3535D-02 Trust test= 9.33D-01 RLast= 1.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02393 Eigenvalues --- 0.02681 0.02681 0.08668 0.14590 0.16000 Eigenvalues --- 0.16001 0.16053 0.16118 0.21994 0.23934 Eigenvalues --- 0.34352 0.36929 0.37230 0.37231 0.37249 Eigenvalues --- 0.37333 0.47015 0.59803 0.83167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.39900149D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93614 0.06386 Iteration 1 RMS(Cart)= 0.00098072 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.72D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04201 -0.00010 0.00002 -0.00037 -0.00035 2.04165 R2 2.04213 0.00005 0.00000 0.00006 0.00007 2.04219 R3 2.52262 0.00049 0.00019 -0.00008 0.00011 2.52273 R4 2.07018 -0.00041 0.00014 -0.00155 -0.00141 2.06877 R5 2.77433 0.00038 -0.00005 0.00069 0.00065 2.77497 R6 2.07005 -0.00035 0.00013 -0.00133 -0.00120 2.06885 R7 2.52160 0.00126 0.00029 0.00159 0.00188 2.52348 R8 2.04228 0.00004 0.00002 0.00003 0.00004 2.04233 R9 2.04202 -0.00008 0.00004 -0.00033 -0.00029 2.04172 A1 1.97596 -0.00013 0.00027 -0.00148 -0.00121 1.97475 A2 2.14694 0.00005 -0.00018 0.00080 0.00062 2.14756 A3 2.16028 0.00008 -0.00009 0.00068 0.00059 2.16087 A4 2.10237 -0.00018 0.00004 -0.00118 -0.00114 2.10123 A5 2.18708 0.00003 0.00012 -0.00033 -0.00022 2.18687 A6 1.99373 0.00015 -0.00015 0.00151 0.00136 1.99509 A7 1.99349 0.00014 -0.00018 0.00151 0.00132 1.99481 A8 2.18700 0.00006 0.00009 -0.00013 -0.00004 2.18697 A9 2.10270 -0.00020 0.00009 -0.00138 -0.00129 2.10141 A10 2.16011 0.00011 -0.00012 0.00097 0.00085 2.16096 A11 2.14692 0.00007 -0.00019 0.00096 0.00078 2.14770 A12 1.97616 -0.00018 0.00031 -0.00193 -0.00162 1.97453 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 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 0.001262 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.003006 0.001800 NO RMS Displacement 0.000980 0.001200 YES Predicted change in Energy=-2.633530D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.482563 -0.932566 -0.086363 2 1 0 -3.904436 -1.845268 -0.086363 3 1 0 -5.549324 -1.105463 -0.086363 4 6 0 -3.926783 0.281214 -0.086363 5 1 0 -2.837621 0.391632 -0.086363 6 6 0 -4.663210 1.551658 -0.086363 7 1 0 -4.025808 2.441760 -0.086363 8 6 0 -5.993073 1.672794 -0.086363 9 1 0 -6.673482 0.833109 -0.086363 10 1 0 -6.497795 2.628092 -0.086363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080396 0.000000 3 H 1.080682 1.803599 0.000000 4 C 1.334973 2.126599 2.134365 0.000000 5 H 2.111714 2.478269 3.097520 1.094745 0.000000 6 C 2.490783 3.480638 2.800980 1.468452 2.162969 7 H 3.405099 4.288746 3.860556 2.162814 2.369560 8 C 3.011568 4.091352 2.813472 2.491195 3.405621 9 H 2.813847 3.852443 2.240936 2.801597 3.861183 10 H 4.091387 5.170731 3.852146 3.481083 4.289362 6 7 8 9 10 6 C 0.000000 7 H 1.094790 0.000000 8 C 1.335369 2.112213 0.000000 9 H 2.134831 3.098053 1.080753 0.000000 10 H 2.127067 2.479000 1.080434 1.803560 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 -0.531802 -1.498286 0.000000 2 1 0 -1.233750 -2.319580 0.000000 3 1 0 0.499569 -1.821006 0.000000 4 6 0 -0.909474 -0.217850 0.000000 5 1 0 -1.971896 0.046209 0.000000 6 6 0 0.000000 0.935063 0.000000 7 1 0 -0.504459 1.906704 0.000000 8 6 0 1.333582 0.866008 0.000000 9 1 0 1.887775 -0.061837 0.000000 10 1 0 1.968923 1.739896 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7081966 5.8636733 4.5697235 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 70.7005887651 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\ButadieneOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.785177 0.000000 0.000000 0.619271 Ang= 76.53 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=887853. 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= 5 Cut=1.00D-07 Err=2.20D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469144011272E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-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 -0.000144615 -0.000355060 0.000000000 2 1 -0.000011948 -0.000004196 0.000000000 3 1 -0.000038774 -0.000029926 0.000000000 4 6 0.000187661 0.000432304 0.000000000 5 1 -0.000057167 0.000000782 0.000000000 6 6 -0.000010270 0.000044019 0.000000000 7 1 -0.000092175 -0.000057148 0.000000000 8 6 0.000108367 -0.000005608 0.000000000 9 1 0.000016945 0.000007533 0.000000000 10 1 0.000041976 -0.000032701 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432304 RMS 0.000115998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435174 RMS 0.000086830 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= -2.63D-06 DEPred=-2.63D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-03 DXNew= 8.4853D-01 1.3545D-02 Trust test= 9.99D-01 RLast= 4.52D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02393 Eigenvalues --- 0.02681 0.02681 0.08718 0.13306 0.16000 Eigenvalues --- 0.16001 0.16078 0.16219 0.22016 0.24364 Eigenvalues --- 0.31893 0.36943 0.37230 0.37231 0.37266 Eigenvalues --- 0.37381 0.50661 0.69682 0.78664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.31025374D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00191 0.00519 -0.00709 Iteration 1 RMS(Cart)= 0.00030366 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.32D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04165 0.00000 0.00000 -0.00007 -0.00007 2.04158 R2 2.04219 0.00004 0.00000 0.00010 0.00010 2.04229 R3 2.52273 0.00044 -0.00002 0.00070 0.00068 2.52341 R4 2.06877 -0.00006 -0.00002 -0.00029 -0.00031 2.06846 R5 2.77497 -0.00007 0.00001 -0.00019 -0.00019 2.77479 R6 2.06885 -0.00010 -0.00002 -0.00038 -0.00039 2.06846 R7 2.52348 -0.00017 -0.00003 -0.00017 -0.00020 2.52328 R8 2.04233 -0.00002 0.00000 -0.00005 -0.00005 2.04227 R9 2.04172 -0.00005 0.00000 -0.00016 -0.00017 2.04156 A1 1.97475 -0.00002 -0.00003 -0.00013 -0.00016 1.97459 A2 2.14756 0.00000 0.00002 -0.00002 0.00000 2.14757 A3 2.16087 0.00002 0.00001 0.00014 0.00016 2.16103 A4 2.10123 0.00001 -0.00001 -0.00007 -0.00007 2.10115 A5 2.18687 -0.00001 -0.00001 -0.00007 -0.00008 2.18678 A6 1.99509 0.00000 0.00002 0.00014 0.00016 1.99525 A7 1.99481 0.00006 0.00002 0.00047 0.00050 1.99531 A8 2.18697 -0.00004 -0.00001 -0.00019 -0.00020 2.18677 A9 2.10141 -0.00002 -0.00001 -0.00029 -0.00030 2.10111 A10 2.16096 0.00000 0.00002 0.00005 0.00006 2.16102 A11 2.14770 -0.00002 0.00002 -0.00014 -0.00012 2.14757 A12 1.97453 0.00002 -0.00004 0.00010 0.00006 1.97459 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 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 0.000435 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.000759 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-2.355908D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,4) 1.335 -DE/DX = 0.0004 ! ! R4 R(4,5) 1.0947 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4685 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0948 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3354 -DE/DX = -0.0002 ! ! R8 R(8,9) 1.0808 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1449 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0462 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.8089 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3915 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2981 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3104 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.2944 -DE/DX = 0.0001 ! ! A8 A(4,6,8) 125.3039 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.4018 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8137 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0539 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1324 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.482563 -0.932566 -0.086363 2 1 0 -3.904436 -1.845268 -0.086363 3 1 0 -5.549324 -1.105463 -0.086363 4 6 0 -3.926783 0.281214 -0.086363 5 1 0 -2.837621 0.391632 -0.086363 6 6 0 -4.663210 1.551658 -0.086363 7 1 0 -4.025808 2.441760 -0.086363 8 6 0 -5.993073 1.672794 -0.086363 9 1 0 -6.673482 0.833109 -0.086363 10 1 0 -6.497795 2.628092 -0.086363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080396 0.000000 3 H 1.080682 1.803599 0.000000 4 C 1.334973 2.126599 2.134365 0.000000 5 H 2.111714 2.478269 3.097520 1.094745 0.000000 6 C 2.490783 3.480638 2.800980 1.468452 2.162969 7 H 3.405099 4.288746 3.860556 2.162814 2.369560 8 C 3.011568 4.091352 2.813472 2.491195 3.405621 9 H 2.813847 3.852443 2.240936 2.801597 3.861183 10 H 4.091387 5.170731 3.852146 3.481083 4.289362 6 7 8 9 10 6 C 0.000000 7 H 1.094790 0.000000 8 C 1.335369 2.112213 0.000000 9 H 2.134831 3.098053 1.080753 0.000000 10 H 2.127067 2.479000 1.080434 1.803560 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 -0.531802 -1.498286 0.000000 2 1 0 -1.233750 -2.319580 0.000000 3 1 0 0.499569 -1.821006 0.000000 4 6 0 -0.909474 -0.217850 0.000000 5 1 0 -1.971896 0.046209 0.000000 6 6 0 0.000000 0.935063 0.000000 7 1 0 -0.504459 1.906704 0.000000 8 6 0 1.333582 0.866008 0.000000 9 1 0 1.887775 -0.061837 0.000000 10 1 0 1.968923 1.739896 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7081966 5.8636733 4.5697235 ********************************************************************** 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 -- -1.03445 -0.94040 -0.80965 -0.67668 -0.62059 Alpha occ. eigenvalues -- -0.55081 -0.52091 -0.45601 -0.43934 -0.43742 Alpha occ. eigenvalues -- -0.35171 Alpha virt. eigenvalues -- 0.01106 0.07397 0.16133 0.18988 0.21339 Alpha virt. eigenvalues -- 0.21559 0.21593 0.23006 0.23270 0.23402 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323783 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851710 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113728 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862329 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113686 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 0.862339 0.000000 0.000000 0.000000 8 C 0.000000 4.323757 0.000000 0.000000 9 H 0.000000 0.000000 0.848483 0.000000 10 H 0.000000 0.000000 0.000000 0.851721 Mulliken charges: 1 1 C -0.323783 2 H 0.148290 3 H 0.151537 4 C -0.113728 5 H 0.137671 6 C -0.113686 7 H 0.137661 8 C -0.323757 9 H 0.151517 10 H 0.148279 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023956 4 C 0.023943 6 C 0.023974 8 C -0.023961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0573 Y= 0.0450 Z= 0.0000 Tot= 0.0729 N-N= 7.070058876506D+01 E-N=-1.145163790240D+02 KE=-1.311504233184D+01 Symmetry A' KE=-1.164030130692D+01 Symmetry A" KE=-1.474741024913D+00 1|1| IMPERIAL COLLEGE-CHWS-103|FOpt|RPM6|ZDO|C4H6|SMW415|08-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.4825626604,-0.9325659358,-0.08636332|H,-3.90443596 51,-1.84526771,-0.08636332|H,-5.5493242191,-1.105463051,-0.08636332|C, -3.9267831243,0.2812138645,-0.08636332|H,-2.8376207044,0.3916322781,-0 .08636332|C,-4.6632101078,1.5516575903,-0.08636332|H,-4.025808047,2.44 17602068,-0.08636332|C,-5.9930734974,1.6727938986,-0.08636332|H,-6.673 4819563,0.8331092136,-0.08636332|H,-6.4977952382,2.6280916949,-0.08636 332||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0469144|RMSD=5.125e-009| RMSF=1.160e-004|Dipole=0.0248355,0.0143375,0.|PG=CS [SG(C4H6)]||@ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 20:30:53 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\ButadieneOPT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.4825626604,-0.9325659358,-0.08636332 H,0,-3.9044359651,-1.84526771,-0.08636332 H,0,-5.5493242191,-1.105463051,-0.08636332 C,0,-3.9267831243,0.2812138645,-0.08636332 H,0,-2.8376207044,0.3916322781,-0.08636332 C,0,-4.6632101078,1.5516575903,-0.08636332 H,0,-4.025808047,2.4417602068,-0.08636332 C,0,-5.9930734974,1.6727938986,-0.08636332 H,0,-6.6734819563,0.8331092136,-0.08636332 H,0,-6.4977952382,2.6280916949,-0.08636332 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0807 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.335 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4685 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0948 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3354 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0808 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1449 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.0462 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.8089 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.3915 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2981 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3104 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.2944 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.3039 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.4018 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.8137 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.0539 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1324 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0 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 -4.482563 -0.932566 -0.086363 2 1 0 -3.904436 -1.845268 -0.086363 3 1 0 -5.549324 -1.105463 -0.086363 4 6 0 -3.926783 0.281214 -0.086363 5 1 0 -2.837621 0.391632 -0.086363 6 6 0 -4.663210 1.551658 -0.086363 7 1 0 -4.025808 2.441760 -0.086363 8 6 0 -5.993073 1.672794 -0.086363 9 1 0 -6.673482 0.833109 -0.086363 10 1 0 -6.497795 2.628092 -0.086363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080396 0.000000 3 H 1.080682 1.803599 0.000000 4 C 1.334973 2.126599 2.134365 0.000000 5 H 2.111714 2.478269 3.097520 1.094745 0.000000 6 C 2.490783 3.480638 2.800980 1.468452 2.162969 7 H 3.405099 4.288746 3.860556 2.162814 2.369560 8 C 3.011568 4.091352 2.813472 2.491195 3.405621 9 H 2.813847 3.852443 2.240936 2.801597 3.861183 10 H 4.091387 5.170731 3.852146 3.481083 4.289362 6 7 8 9 10 6 C 0.000000 7 H 1.094790 0.000000 8 C 1.335369 2.112213 0.000000 9 H 2.134831 3.098053 1.080753 0.000000 10 H 2.127067 2.479000 1.080434 1.803560 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 -0.531802 -1.498286 0.000000 2 1 0 -1.233750 -2.319580 0.000000 3 1 0 0.499569 -1.821006 0.000000 4 6 0 -0.909474 -0.217850 0.000000 5 1 0 -1.971896 0.046209 0.000000 6 6 0 0.000000 0.935063 0.000000 7 1 0 -0.504459 1.906704 0.000000 8 6 0 1.333582 0.866008 0.000000 9 1 0 1.887775 -0.061837 0.000000 10 1 0 1.968923 1.739896 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7081966 5.8636733 4.5697235 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 70.7005887651 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 1\TS\ButadieneOPT.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=887853. 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) = 0.469144011274E-01 A.U. after 2 cycles NFock= 1 Conv=0.34D-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=3.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.19D-02 Max=7.60D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.89D-03 Max=7.11D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.15D-04 Max=8.40D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.90D-05 Max=7.55D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=2.11D-06 Max=8.21D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.94D-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 32.79 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 -- -1.03445 -0.94040 -0.80965 -0.67668 -0.62059 Alpha occ. eigenvalues -- -0.55081 -0.52091 -0.45601 -0.43934 -0.43742 Alpha occ. eigenvalues -- -0.35171 Alpha virt. eigenvalues -- 0.01106 0.07397 0.16133 0.18988 0.21339 Alpha virt. eigenvalues -- 0.21559 0.21593 0.23006 0.23270 0.23402 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323783 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851710 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113728 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862329 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113686 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 0.862339 0.000000 0.000000 0.000000 8 C 0.000000 4.323757 0.000000 0.000000 9 H 0.000000 0.000000 0.848483 0.000000 10 H 0.000000 0.000000 0.000000 0.851721 Mulliken charges: 1 1 C -0.323783 2 H 0.148290 3 H 0.151537 4 C -0.113728 5 H 0.137671 6 C -0.113686 7 H 0.137661 8 C -0.323757 9 H 0.151517 10 H 0.148279 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023956 4 C 0.023943 6 C 0.023974 8 C -0.023961 APT charges: 1 1 C -0.417634 2 H 0.198352 3 H 0.158518 4 C -0.087985 5 H 0.148761 6 C -0.088017 7 H 0.148743 8 C -0.417597 9 H 0.158512 10 H 0.198346 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060764 4 C 0.060776 6 C 0.060726 8 C -0.060739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0573 Y= 0.0450 Z= 0.0000 Tot= 0.0729 N-N= 7.070058876506D+01 E-N=-1.145163790218D+02 KE=-1.311504233304D+01 Symmetry A' KE=-1.164030130806D+01 Symmetry A" KE=-1.474741024978D+00 Exact polarizability: 44.250 6.683 47.423 0.000 0.000 6.697 Approx polarizability: 31.806 0.126 31.844 0.000 0.000 4.226 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 --- -82.7350 -11.8435 -3.2709 -0.0024 -0.0015 0.0486 Low frequencies --- 10.5334 283.1778 479.4877 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5965931 1.6211696 6.0195601 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 -- -82.6418 283.1772 479.4876 Red. masses -- 1.5052 2.5509 1.1349 Frc consts -- 0.0061 0.1205 0.1537 IR Inten -- 0.0000 0.5847 7.9223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.20 0.14 0.00 0.00 0.00 0.04 2 1 0.00 0.00 -0.11 0.42 -0.04 0.00 0.00 0.00 0.54 3 1 0.00 0.00 0.46 0.29 0.40 0.00 0.00 0.00 -0.39 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 -0.09 -0.07 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 0.04 0.11 0.00 0.00 0.00 0.22 8 6 0.00 0.00 -0.08 -0.09 -0.23 0.00 0.00 0.00 0.04 9 1 0.00 0.00 -0.46 -0.32 -0.37 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 0.11 0.13 -0.40 0.00 0.00 0.00 0.54 4 5 6 A' A" A' Frequencies -- 559.1689 680.8524 910.5584 Red. masses -- 2.3535 1.3048 1.5086 Frc consts -- 0.4336 0.3564 0.7369 IR Inten -- 0.1812 0.0000 4.4458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.00 0.00 0.00 0.01 0.09 0.09 0.00 2 1 -0.33 0.16 0.00 0.00 0.00 0.56 -0.36 0.43 0.00 3 1 -0.15 -0.49 0.00 0.00 0.00 -0.40 -0.10 -0.39 0.00 4 6 0.23 -0.02 0.00 0.00 0.00 -0.12 0.06 0.06 0.00 5 1 0.18 -0.09 0.00 0.00 0.00 -0.12 0.02 -0.06 0.00 6 6 -0.07 0.22 0.00 0.00 0.00 0.12 -0.04 -0.07 0.00 7 1 -0.13 0.16 0.00 0.00 0.00 0.12 0.06 -0.01 0.00 8 6 -0.10 -0.03 0.00 0.00 0.00 -0.01 -0.06 -0.11 0.00 9 1 -0.45 -0.26 0.00 0.00 0.00 0.40 0.35 0.19 0.00 10 1 0.23 -0.28 0.00 0.00 0.00 -0.56 -0.50 0.25 0.00 7 8 9 A" A" A" Frequencies -- 937.9241 985.7955 1042.0393 Red. masses -- 1.1599 1.4434 1.3553 Frc consts -- 0.6012 0.8264 0.8671 IR Inten -- 40.5488 0.0001 0.0298 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 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 3 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 -0.51 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 0.20 0.00 0.00 0.50 10 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.47 10 11 12 A' A" A' Frequencies -- 1043.9298 1048.9800 1132.8049 Red. masses -- 1.5816 1.3259 1.7310 Frc consts -- 1.0155 0.8596 1.3088 IR Inten -- 28.3871 157.4639 0.2482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.00 0.00 0.00 -0.11 -0.04 0.06 0.00 2 1 0.33 -0.38 0.00 0.00 0.00 0.47 0.04 0.02 0.00 3 1 0.09 0.40 0.00 0.00 0.00 0.50 0.07 0.34 0.00 4 6 0.11 0.01 0.00 0.00 0.00 0.03 0.16 0.05 0.00 5 1 0.14 0.19 0.00 0.00 0.00 0.05 0.26 0.53 0.00 6 6 -0.01 0.10 0.00 0.00 0.00 0.03 -0.01 -0.17 0.00 7 1 0.15 0.18 0.00 0.00 0.00 0.05 -0.45 -0.37 0.00 8 6 -0.04 -0.11 0.00 0.00 0.00 -0.12 -0.07 0.03 0.00 9 1 0.36 0.18 0.00 0.00 0.00 0.51 -0.31 -0.15 0.00 10 1 -0.45 0.23 0.00 0.00 0.00 0.48 -0.01 -0.04 0.00 13 14 15 A' A' A' Frequencies -- 1268.7812 1299.5738 1330.9449 Red. masses -- 1.1184 1.2640 1.1004 Frc consts -- 1.0608 1.2577 1.1485 IR Inten -- 0.5093 0.0111 10.2212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 0.05 -0.01 0.00 -0.02 0.04 0.00 2 1 -0.08 0.07 0.00 0.09 -0.07 0.00 0.39 -0.30 0.00 3 1 0.03 0.25 0.00 -0.07 -0.34 0.00 -0.17 -0.43 0.00 4 6 0.04 0.02 0.00 -0.09 -0.04 0.00 0.00 0.04 0.00 5 1 -0.14 -0.63 0.00 0.09 0.59 0.00 -0.06 -0.19 0.00 6 6 0.01 0.04 0.00 0.01 0.09 0.00 0.04 0.01 0.00 7 1 -0.58 -0.28 0.00 -0.55 -0.22 0.00 -0.17 -0.11 0.00 8 6 0.04 -0.04 0.00 0.02 -0.05 0.00 0.05 -0.01 0.00 9 1 0.24 0.09 0.00 0.31 0.14 0.00 -0.38 -0.27 0.00 10 1 0.08 -0.06 0.00 0.09 -0.07 0.00 -0.38 0.30 0.00 16 17 18 A' A' A' Frequencies -- 1351.5695 1774.9903 1779.0169 Red. masses -- 1.2899 8.9812 8.2137 Frc consts -- 1.3883 16.6716 15.3162 IR Inten -- 31.9734 0.2041 0.1473 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.00 -0.07 0.27 0.00 -0.13 0.43 0.00 2 1 -0.42 0.32 0.00 0.07 0.12 0.00 0.18 0.16 0.00 3 1 0.17 0.39 0.00 -0.16 0.02 0.00 -0.26 0.03 0.00 4 6 -0.06 -0.07 0.00 -0.01 -0.36 0.00 0.12 -0.50 0.00 5 1 0.01 0.14 0.00 0.10 -0.21 0.00 0.24 0.16 0.00 6 6 0.05 0.07 0.00 0.55 0.09 0.00 -0.32 0.04 0.00 7 1 -0.13 -0.04 0.00 0.16 -0.17 0.00 0.18 0.22 0.00 8 6 0.07 -0.02 0.00 -0.46 0.02 0.00 0.29 -0.02 0.00 9 1 -0.34 -0.26 0.00 -0.09 0.25 0.00 0.05 -0.16 0.00 10 1 -0.41 0.34 0.00 -0.14 -0.19 0.00 0.06 0.15 0.00 19 20 21 A' A' A' Frequencies -- 2719.5501 2722.2418 2744.4129 Red. masses -- 1.0795 1.0846 1.0823 Frc consts -- 4.7041 4.7357 4.8029 IR Inten -- 31.1205 1.1145 49.0769 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 -0.06 -0.01 0.00 -0.03 -0.01 0.00 2 1 -0.22 -0.29 0.00 0.27 0.36 0.00 0.18 0.24 0.00 3 1 -0.38 0.14 0.00 0.45 -0.17 0.00 0.23 -0.09 0.00 4 6 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.04 0.01 0.00 5 1 0.37 -0.09 0.00 -0.33 0.08 0.00 0.56 -0.15 0.00 6 6 0.01 -0.02 0.00 0.02 -0.01 0.00 0.02 -0.04 0.00 7 1 -0.19 0.37 0.00 -0.14 0.26 0.00 -0.28 0.52 0.00 8 6 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 9 1 0.26 -0.38 0.00 0.25 -0.36 0.00 -0.15 0.21 0.00 10 1 -0.26 -0.31 0.00 -0.26 -0.31 0.00 0.19 0.23 0.00 22 23 24 A' A' A' Frequencies -- 2753.8631 2782.6636 2789.2302 Red. masses -- 1.0851 1.0552 1.0544 Frc consts -- 4.8485 4.8142 4.8330 IR Inten -- 134.3009 141.5587 74.0861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 2 1 0.14 0.19 0.00 -0.32 -0.37 0.00 0.34 0.39 0.00 3 1 0.20 -0.08 0.00 0.46 -0.14 0.00 -0.48 0.15 0.00 4 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.62 -0.16 0.00 0.04 -0.01 0.00 -0.02 0.01 0.00 6 6 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.29 -0.55 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 8 6 0.00 0.03 0.00 0.05 0.00 0.00 0.04 0.00 0.00 9 1 0.12 -0.17 0.00 -0.26 0.43 0.00 -0.25 0.41 0.00 10 1 -0.14 -0.17 0.00 -0.30 -0.42 0.00 -0.29 -0.40 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 -- 87.15106 307.78338 394.93444 X 0.61946 0.78503 0.00000 Y 0.78503 -0.61946 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99384 0.28141 0.21931 Rotational constants (GHZ): 20.70820 5.86367 4.56972 1 imaginary frequencies ignored. Zero-point vibrational energy 205886.6 (Joules/Mol) 49.20808 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.43 689.87 804.52 979.59 1310.09 (Kelvin) 1349.46 1418.34 1499.26 1501.98 1509.25 1629.85 1825.49 1869.79 1914.93 1944.60 2553.81 2559.61 3912.82 3916.69 3948.59 3962.19 4003.63 4013.08 Zero-point correction= 0.078418 (Hartree/Particle) Thermal correction to Energy= 0.082535 Thermal correction to Enthalpy= 0.083479 Thermal correction to Gibbs Free Energy= 0.052313 Sum of electronic and zero-point Energies= 0.125332 Sum of electronic and thermal Energies= 0.129449 Sum of electronic and thermal Enthalpies= 0.130393 Sum of electronic and thermal Free Energies= 0.099228 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.791 14.151 65.593 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.014 8.189 3.834 Vibration 1 0.682 1.705 1.514 Vibration 2 0.836 1.296 0.711 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.866099D-24 -24.062433 -55.405799 Total V=0 0.101695D+13 12.007301 27.647832 Vib (Bot) 0.150518D-35 -35.822413 -82.484153 Vib (Bot) 1 0.677802D+00 -0.168897 -0.388900 Vib (Bot) 2 0.348956D+00 -0.457229 -1.052809 Vib (Bot) 3 0.278178D+00 -0.555678 -1.279496 Vib (V=0) 0.176734D+01 0.247321 0.569478 Vib (V=0) 1 0.134227D+01 0.127839 0.294361 Vib (V=0) 2 0.110973D+01 0.045217 0.104117 Vib (V=0) 3 0.107217D+01 0.030265 0.069688 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368441D+05 4.566368 10.514450 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144615 -0.000355060 0.000000000 2 1 -0.000011948 -0.000004196 0.000000000 3 1 -0.000038774 -0.000029926 0.000000000 4 6 0.000187662 0.000432304 0.000000000 5 1 -0.000057167 0.000000782 0.000000000 6 6 -0.000010270 0.000044019 0.000000000 7 1 -0.000092175 -0.000057148 0.000000000 8 6 0.000108367 -0.000005608 0.000000000 9 1 0.000016945 0.000007533 0.000000000 10 1 0.000041976 -0.000032701 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432304 RMS 0.000115998 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000435174 RMS 0.000086830 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 0.02609 0.02668 Eigenvalues --- 0.04662 0.04665 0.08556 0.08612 0.10520 Eigenvalues --- 0.10526 0.11166 0.11552 0.13745 0.16943 Eigenvalues --- 0.26848 0.26927 0.27679 0.27883 0.28075 Eigenvalues --- 0.28147 0.43025 0.77109 0.78403 Eigenvalue 1 is -9.49D-04 should be greater than 0.000000 Eigenvector: D6 D5 D8 D7 D11 1 0.51725 0.49951 0.49948 0.48174 0.02234 D3 D12 D1 D2 D10 1 0.02231 0.01122 0.01121 -0.00757 -0.00752 Angle between quadratic step and forces= 37.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029179 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.29D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04165 0.00000 0.00000 -0.00007 -0.00007 2.04158 R2 2.04219 0.00004 0.00000 0.00008 0.00008 2.04228 R3 2.52273 0.00044 0.00000 0.00061 0.00061 2.52334 R4 2.06877 -0.00006 0.00000 -0.00027 -0.00027 2.06849 R5 2.77497 -0.00007 0.00000 -0.00021 -0.00021 2.77476 R6 2.06885 -0.00010 0.00000 -0.00036 -0.00036 2.06849 R7 2.52348 -0.00017 0.00000 -0.00014 -0.00014 2.52334 R8 2.04233 -0.00002 0.00000 -0.00005 -0.00005 2.04228 R9 2.04172 -0.00005 0.00000 -0.00014 -0.00014 2.04158 A1 1.97475 -0.00002 0.00000 -0.00007 -0.00007 1.97469 A2 2.14756 0.00000 0.00000 -0.00006 -0.00006 2.14751 A3 2.16087 0.00002 0.00000 0.00012 0.00012 2.16099 A4 2.10123 0.00001 0.00000 -0.00007 -0.00007 2.10116 A5 2.18687 -0.00001 0.00000 -0.00011 -0.00011 2.18676 A6 1.99509 0.00000 0.00000 0.00018 0.00018 1.99527 A7 1.99481 0.00006 0.00000 0.00046 0.00046 1.99527 A8 2.18697 -0.00004 0.00000 -0.00021 -0.00021 2.18676 A9 2.10141 -0.00002 0.00000 -0.00025 -0.00025 2.10116 A10 2.16096 0.00000 0.00000 0.00004 0.00004 2.16099 A11 2.14770 -0.00002 0.00000 -0.00019 -0.00019 2.14751 A12 1.97453 0.00002 0.00000 0.00015 0.00015 1.97469 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 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 0.000435 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.000681 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-2.101834D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,4) 1.335 -DE/DX = 0.0004 ! ! R4 R(4,5) 1.0947 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4685 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0948 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3354 -DE/DX = -0.0002 ! ! R8 R(8,9) 1.0808 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1449 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0462 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.8089 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3915 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2981 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3104 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.2944 -DE/DX = 0.0001 ! ! A8 A(4,6,8) 125.3039 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.4018 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8137 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0539 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1324 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -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-103|Freq|RPM6|ZDO|C4H6|SMW415|08-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.4825626604,-0.9325659358,-0.08636332|H,-3.904 4359651,-1.84526771,-0.08636332|H,-5.5493242191,-1.105463051,-0.086363 32|C,-3.9267831243,0.2812138645,-0.08636332|H,-2.8376207044,0.39163227 81,-0.08636332|C,-4.6632101078,1.5516575903,-0.08636332|H,-4.025808047 ,2.4417602068,-0.08636332|C,-5.9930734974,1.6727938986,-0.08636332|H,- 6.6734819563,0.8331092136,-0.08636332|H,-6.4977952382,2.6280916949,-0. 08636332||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0469144|RMSD=3.391e -010|RMSF=1.160e-004|ZeroPoint=0.0784181|Thermal=0.0825348|Dipole=0.02 48355,0.0143375,0.|DipoleDeriv=-0.3679604,0.017341,0.,0.0856593,-0.482 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 20:30:57 2018.