Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8552. 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 22-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 1\butadiene_opt.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 -0.58025 -0.23393 -0.00027 H -0.04708 -0.23393 -0.92798 H -1.65025 -0.23393 -0.00027 C 0.09503 -0.23393 1.1747 H -0.43814 -0.23393 2.10241 C 1.63503 -0.23393 1.1747 H 2.16819 -0.23393 2.10241 C 2.31727 -0.23393 0.00376 H 3.38726 -0.23393 0.008 H 1.78595 -0.23393 -0.925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 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) 180.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 0.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 180.0 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 -0.580247 -0.233935 -0.000273 2 1 0 -0.047083 -0.233935 -0.927978 3 1 0 -1.650247 -0.233935 -0.000273 4 6 0 0.095027 -0.233935 1.174704 5 1 0 -0.438136 -0.233935 2.102409 6 6 0 1.635027 -0.233935 1.174704 7 1 0 2.168191 -0.233935 2.102409 8 6 0 2.317271 -0.233935 0.003760 9 1 0 3.387262 -0.233935 0.007998 10 1 0 1.785945 -0.233935 -0.924999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.460518 3.753756 4.359099 2.271265 2.606327 8 C 2.897521 2.541320 3.967520 2.511867 3.463611 9 H 3.967518 3.559604 5.037516 3.492852 4.361219 10 H 2.540469 1.833031 3.558446 2.695915 3.756560 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.105120 2.423364 1.070000 0.000000 10 H 2.105120 3.051445 1.070000 1.853294 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 0.487732 -1.469164 0.000000 2 1 0 -0.568292 -1.641536 0.000000 3 1 0 1.163382 -2.298861 0.000000 4 6 0 0.972430 -0.203606 0.000000 5 1 0 2.028455 -0.031234 0.000000 6 6 0 0.000000 0.990537 0.000000 7 1 0 0.382694 1.989760 0.000000 8 6 0 -1.338773 0.780170 0.000000 9 1 0 -2.011131 1.612538 0.000000 10 1 0 -1.723445 -0.218292 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1295483 6.1252739 4.6396574 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 70.7645612724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=2.20D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.557391856649E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0043 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03011 -0.93480 -0.79731 -0.67842 -0.62903 Alpha occ. eigenvalues -- -0.54405 -0.52108 -0.46260 -0.44588 -0.42801 Alpha occ. eigenvalues -- -0.35267 Alpha virt. eigenvalues -- 0.01113 0.06530 0.14708 0.18999 0.20943 Alpha virt. eigenvalues -- 0.21598 0.21831 0.22630 0.23490 0.23695 Alpha virt. eigenvalues -- 0.24988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331963 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845606 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850426 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.108806 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862626 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.109396 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 0.863013 0.000000 0.000000 0.000000 8 C 0.000000 4.332221 0.000000 0.000000 9 H 0.000000 0.000000 0.850171 0.000000 10 H 0.000000 0.000000 0.000000 0.845770 Mulliken charges: 1 1 C -0.331963 2 H 0.154394 3 H 0.149574 4 C -0.108806 5 H 0.137374 6 C -0.109396 7 H 0.136987 8 C -0.332221 9 H 0.149829 10 H 0.154230 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027996 4 C 0.028568 6 C 0.027590 8 C -0.028163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1083 Y= 0.0840 Z= 0.0000 Tot= 0.1370 N-N= 7.076456127241D+01 E-N=-1.146754012818D+02 KE=-1.309431791714D+01 Symmetry A' KE=-1.163320679543D+01 Symmetry A" KE=-1.461111121708D+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 0.013775657 0.000000000 0.033297915 2 1 -0.004168180 0.000000000 -0.008766010 3 1 -0.004219668 0.000000000 -0.006624895 4 6 0.034324749 0.000000000 -0.027397170 5 1 0.003936902 0.000000000 0.009128868 6 6 -0.033270234 0.000000000 -0.026447569 7 1 -0.004090786 0.000000000 0.009515991 8 6 -0.014791197 0.000000000 0.032857797 9 1 0.004099052 0.000000000 -0.006537878 10 1 0.004403705 0.000000000 -0.009027049 ------------------------------------------------------------------- Cartesian Forces: Max 0.034324749 RMS 0.015115744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043649460 RMS 0.010870620 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01463 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.38343882D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08448381 RMS(Int)= 0.00307284 Iteration 2 RMS(Cart)= 0.00346789 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.31D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00552 0.00000 0.01430 0.01430 2.03631 R2 2.02201 0.00422 0.00000 0.01093 0.01093 2.03293 R3 2.56096 -0.01821 0.00000 -0.03292 -0.03292 2.52803 R4 2.02201 0.00595 0.00000 0.01542 0.01542 2.03742 R5 2.91018 -0.04365 0.00000 -0.14597 -0.14597 2.76420 R6 2.02201 0.00621 0.00000 0.01609 0.01609 2.03809 R7 2.56096 -0.01811 0.00000 -0.03274 -0.03274 2.52822 R8 2.02201 0.00407 0.00000 0.01055 0.01055 2.03256 R9 2.02201 0.00565 0.00000 0.01463 0.01463 2.03664 A1 2.09241 -0.00984 0.00000 -0.05663 -0.05663 2.03578 A2 2.09836 0.00629 0.00000 0.03621 0.03621 2.13456 A3 2.09241 0.00355 0.00000 0.02043 0.02043 2.11284 A4 2.09836 0.00082 0.00000 0.01540 0.01540 2.11376 A5 2.09241 0.01445 0.00000 0.06181 0.06181 2.15423 A6 2.09241 -0.01528 0.00000 -0.07721 -0.07721 2.01520 A7 2.09241 -0.01515 0.00000 -0.07714 -0.07714 2.01527 A8 2.09836 0.01353 0.00000 0.05788 0.05788 2.15623 A9 2.09241 0.00161 0.00000 0.01927 0.01927 2.11168 A10 2.09440 0.00324 0.00000 0.01862 0.01862 2.11302 A11 2.09440 0.00678 0.00000 0.03899 0.03899 2.13338 A12 2.09440 -0.01001 0.00000 -0.05761 -0.05761 2.03678 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.043649 0.000450 NO RMS Force 0.010871 0.000300 NO Maximum Displacement 0.208789 0.001800 NO RMS Displacement 0.085064 0.001200 NO Predicted change in Energy=-7.293646D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601388 -0.233935 0.015605 2 1 0 -0.157570 -0.233935 -0.966322 3 1 0 -1.676289 -0.233935 0.059141 4 6 0 0.134568 -0.233935 1.132754 5 1 0 -0.329839 -0.233935 2.105766 6 6 0 1.597322 -0.233935 1.134083 7 1 0 2.060181 -0.233935 2.108225 8 6 0 2.337595 -0.233935 0.019674 9 1 0 3.412130 -0.233935 0.067115 10 1 0 1.896301 -0.233935 -0.963579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077569 0.000000 3 H 1.075783 1.832507 0.000000 4 C 1.337778 2.119307 2.105196 0.000000 5 H 2.107726 3.076914 2.449817 1.078158 0.000000 6 C 2.466843 2.737032 3.445581 1.462754 2.158266 7 H 3.385706 3.790944 4.261450 2.158594 2.390021 8 C 2.938986 2.682915 4.014078 2.468254 3.386294 9 H 4.013849 3.716282 5.088426 3.446448 4.261271 10 H 2.682769 2.053873 3.716094 2.738305 3.791646 6 7 8 9 10 6 C 0.000000 7 H 1.078513 0.000000 8 C 1.337877 2.106895 0.000000 9 H 2.105220 2.448244 1.075582 0.000000 10 H 2.118862 3.076173 1.077741 1.833049 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 0.518471 -1.470880 0.000000 2 1 0 -0.523480 -1.745644 0.000000 3 1 0 1.230100 -2.277659 0.000000 4 6 0 0.921392 -0.195221 0.000000 5 1 0 1.969407 0.057940 0.000000 6 6 0 0.000000 0.940863 0.000000 7 1 0 0.464151 1.914390 0.000000 8 6 0 -1.331718 0.812635 0.000000 9 1 0 -1.972508 1.676500 0.000000 10 1 0 -1.816538 -0.149901 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2482175 6.1098675 4.6935855 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 71.0546490442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000527 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=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=5.82D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.480224720372E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 0.000260672 0.000000000 0.006574405 2 1 -0.002947987 0.000000000 -0.003050473 3 1 -0.002614568 0.000000000 -0.004141843 4 6 -0.000403636 0.000000000 -0.006459890 5 1 -0.003098705 0.000000000 0.006956135 6 6 0.000850765 0.000000000 -0.006137582 7 1 0.002941073 0.000000000 0.006914684 8 6 -0.000743200 0.000000000 0.006522440 9 1 0.002686545 0.000000000 -0.004152084 10 1 0.003069041 0.000000000 -0.003025793 ------------------------------------------------------------------- Cartesian Forces: Max 0.006956135 RMS 0.003493534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008804331 RMS 0.003701330 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.72D-03 DEPred=-7.29D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 5.0454D-01 6.9986D-01 Trust test= 1.06D+00 RLast= 2.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01522 0.01524 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.12843 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16354 0.19919 0.22000 Eigenvalues --- 0.33532 0.36999 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39233 0.53930 0.57882 RFO step: Lambda=-1.95284509D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.06686. Iteration 1 RMS(Cart)= 0.06136589 RMS(Int)= 0.00100806 Iteration 2 RMS(Cart)= 0.00116531 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.82D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03631 0.00157 0.00096 0.00536 0.00632 2.04263 R2 2.03293 0.00244 0.00073 0.00765 0.00838 2.04132 R3 2.52803 0.00343 -0.00220 0.00457 0.00237 2.53041 R4 2.03742 0.00761 0.00103 0.02264 0.02367 2.06110 R5 2.76420 0.00880 -0.00976 0.02381 0.01406 2.77826 R6 2.03809 0.00751 0.00108 0.02239 0.02346 2.06156 R7 2.52822 0.00332 -0.00219 0.00436 0.00217 2.53039 R8 2.03256 0.00250 0.00071 0.00779 0.00849 2.04105 R9 2.03664 0.00150 0.00098 0.00521 0.00619 2.04282 A1 2.03578 -0.00555 -0.00379 -0.03942 -0.04320 1.99258 A2 2.13456 0.00248 0.00242 0.01814 0.02056 2.15513 A3 2.11284 0.00308 0.00137 0.02128 0.02264 2.13548 A4 2.11376 -0.00311 0.00103 -0.01395 -0.01292 2.10084 A5 2.15423 0.00662 0.00413 0.03532 0.03945 2.19368 A6 2.01520 -0.00352 -0.00516 -0.02137 -0.02653 1.98867 A7 2.01527 -0.00349 -0.00516 -0.02142 -0.02657 1.98870 A8 2.15623 0.00634 0.00387 0.03373 0.03760 2.19383 A9 2.11168 -0.00285 0.00129 -0.01231 -0.01102 2.10066 A10 2.11302 0.00304 0.00125 0.02094 0.02219 2.13521 A11 2.13338 0.00259 0.00261 0.01905 0.02166 2.15504 A12 2.03678 -0.00563 -0.00385 -0.04000 -0.04385 1.99294 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008804 0.000450 NO RMS Force 0.003701 0.000300 NO Maximum Displacement 0.198509 0.001800 NO RMS Displacement 0.061723 0.001200 NO Predicted change in Energy=-1.050950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648396 -0.233935 0.024178 2 1 0 -0.262616 -0.233935 -0.985549 3 1 0 -1.726870 -0.233935 0.085536 4 6 0 0.131283 -0.233935 1.112806 5 1 0 -0.312699 -0.233935 2.109038 6 6 0 1.601473 -0.233935 1.114814 7 1 0 2.042859 -0.233935 2.112465 8 6 0 2.384278 -0.233935 0.028440 9 1 0 3.462412 -0.233935 0.093190 10 1 0 2.001287 -0.233935 -0.982456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080913 0.000000 3 H 1.080218 1.814183 0.000000 4 C 1.339033 2.135006 2.123209 0.000000 5 H 2.111714 3.094992 2.468693 1.090687 0.000000 6 C 2.500280 2.808265 3.483861 1.470192 2.156974 7 H 3.406434 3.861723 4.280105 2.157184 2.355560 8 C 3.032677 2.834471 4.111545 2.500368 3.406255 9 H 4.111387 3.878081 5.189287 3.483682 4.279615 10 H 2.834454 2.263905 3.878113 2.808387 3.861588 6 7 8 9 10 6 C 0.000000 7 H 1.090930 0.000000 8 C 1.339027 2.111806 0.000000 9 H 2.122924 2.468319 1.080076 0.000000 10 H 2.135039 3.095200 1.081015 1.814359 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 0.534011 -1.508309 0.000000 2 1 0 -0.498091 -1.829462 0.000000 3 1 0 1.249086 -2.317962 0.000000 4 6 0 0.907485 -0.222413 0.000000 5 1 0 1.964969 0.044654 0.000000 6 6 0 0.000000 0.934278 0.000000 7 1 0 0.511150 1.898049 0.000000 8 6 0 -1.337833 0.877761 0.000000 9 1 0 -1.953587 1.765123 0.000000 10 1 0 -1.895500 -0.048306 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8043534 5.8022839 4.5369418 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 70.6300264213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000000 0.000000 0.007859 Ang= 0.90 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=3.22D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.470233982736E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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 0.004066399 0.000000000 0.004501972 2 1 -0.000886737 0.000000000 0.000192109 3 1 0.000024847 0.000000000 -0.001144607 4 6 0.000025650 0.000000000 -0.005160835 5 1 -0.001136416 0.000000000 0.001615667 6 6 0.000030972 0.000000000 -0.005051126 7 1 0.001073570 0.000000000 0.001515264 8 6 -0.004169399 0.000000000 0.004465947 9 1 0.000053781 0.000000000 -0.001173663 10 1 0.000917331 0.000000000 0.000239273 ------------------------------------------------------------------- Cartesian Forces: Max 0.005160835 RMS 0.002145112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004751595 RMS 0.001476744 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.99D-04 DEPred=-1.05D-03 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.4853D-01 3.2718D-01 Trust test= 9.51D-01 RLast= 1.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01529 0.01529 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10622 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16508 0.21997 0.22483 Eigenvalues --- 0.33241 0.37116 0.37230 0.37230 0.37230 Eigenvalues --- 0.37270 0.38158 0.53930 0.63333 RFO step: Lambda=-2.04336885D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.00229. Iteration 1 RMS(Cart)= 0.00774557 RMS(Int)= 0.00004005 Iteration 2 RMS(Cart)= 0.00003703 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.91D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04263 -0.00050 -0.00001 -0.00049 -0.00051 2.04212 R2 2.04132 -0.00009 -0.00002 0.00089 0.00087 2.04219 R3 2.53041 -0.00475 -0.00001 -0.00884 -0.00885 2.52156 R4 2.06110 0.00194 -0.00005 0.00852 0.00847 2.06957 R5 2.77826 -0.00209 -0.00003 -0.00603 -0.00606 2.77220 R6 2.06156 0.00182 -0.00005 0.00817 0.00812 2.06967 R7 2.53039 -0.00473 0.00000 -0.00884 -0.00884 2.52155 R8 2.04105 -0.00002 -0.00002 0.00111 0.00109 2.04213 R9 2.04282 -0.00055 -0.00001 -0.00066 -0.00067 2.04215 A1 1.99258 -0.00129 0.00010 -0.01407 -0.01397 1.97861 A2 2.15513 0.00026 -0.00005 0.00441 0.00436 2.15949 A3 2.13548 0.00104 -0.00005 0.00966 0.00961 2.14509 A4 2.10084 0.00045 0.00003 -0.00029 -0.00026 2.10057 A5 2.19368 -0.00169 -0.00009 -0.00255 -0.00264 2.19104 A6 1.98867 0.00124 0.00006 0.00284 0.00291 1.99158 A7 1.98870 0.00123 0.00006 0.00278 0.00284 1.99154 A8 2.19383 -0.00169 -0.00009 -0.00283 -0.00292 2.19091 A9 2.10066 0.00047 0.00003 0.00005 0.00008 2.10074 A10 2.13521 0.00107 -0.00005 0.00983 0.00978 2.14499 A11 2.15504 0.00025 -0.00005 0.00453 0.00448 2.15952 A12 1.99294 -0.00133 0.00010 -0.01436 -0.01426 1.97868 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004752 0.000450 NO RMS Force 0.001477 0.000300 NO Maximum Displacement 0.020228 0.001800 NO RMS Displacement 0.007757 0.001200 NO Predicted change in Energy=-1.023182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641058 -0.233935 0.027036 2 1 0 -0.257027 -0.233935 -0.983069 3 1 0 -1.720668 -0.233935 0.075110 4 6 0 0.132934 -0.233935 1.113970 5 1 0 -0.315858 -0.233935 2.112959 6 6 0 1.599916 -0.233935 1.116094 7 1 0 2.045797 -0.233935 2.116448 8 6 0 2.376914 -0.233935 0.031311 9 1 0 3.456352 -0.233935 0.082485 10 1 0 1.995710 -0.233935 -0.979882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080645 0.000000 3 H 1.080680 1.806097 0.000000 4 C 1.334350 2.132990 2.124869 0.000000 5 H 2.111120 3.096587 2.475140 1.095167 0.000000 6 C 2.491588 2.802628 3.479932 1.466984 2.159613 7 H 3.403650 3.861348 4.284077 2.159631 2.361658 8 C 3.017975 2.822519 4.097816 2.491505 3.403568 9 H 4.097786 3.863236 5.177025 3.479809 4.283969 10 H 2.822486 2.252739 3.863220 2.802526 3.861218 6 7 8 9 10 6 C 0.000000 7 H 1.095225 0.000000 8 C 1.334347 2.111264 0.000000 9 H 2.124783 2.475211 1.080651 0.000000 10 H 2.133019 3.096734 1.080660 1.806128 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 -1.332941 -0.871633 0.000000 2 1 0 -1.891075 0.053721 0.000000 3 1 0 -1.961071 -1.751020 0.000000 4 6 0 0.000000 -0.932930 0.000000 5 1 0 0.509436 -1.902397 0.000000 6 6 0 0.906593 0.220383 0.000000 7 1 0 1.968991 -0.045753 0.000000 8 6 0 0.532087 1.501096 0.000000 9 1 0 1.238227 2.319126 0.000000 10 1 0 -0.498945 1.824824 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8129323 5.8469424 4.5646132 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 70.7013815507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.786495 0.000000 0.000000 0.617597 Ang= 76.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=5.20D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469250794184E-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 -0.000471843 0.000000000 -0.000826472 2 1 -0.000217463 0.000000000 -0.000139336 3 1 0.000096081 0.000000000 -0.000312111 4 6 -0.000281373 0.000000000 0.001378641 5 1 -0.000165439 0.000000000 -0.000094701 6 6 0.000258844 0.000000000 0.001388431 7 1 0.000161602 0.000000000 -0.000130273 8 6 0.000475808 0.000000000 -0.000814205 9 1 -0.000077171 0.000000000 -0.000321245 10 1 0.000220953 0.000000000 -0.000128729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388431 RMS 0.000454492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001388530 RMS 0.000452723 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.83D-05 DEPred=-1.02D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 8.4853D-01 9.4437D-02 Trust test= 9.61D-01 RLast= 3.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01528 0.01528 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09778 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16119 0.21579 0.22000 Eigenvalues --- 0.33774 0.36651 0.37230 0.37230 0.37230 Eigenvalues --- 0.37264 0.37419 0.53930 0.75667 RFO step: Lambda=-1.69857472D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.03884. Iteration 1 RMS(Cart)= 0.00442722 RMS(Int)= 0.00000761 Iteration 2 RMS(Cart)= 0.00001145 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.97D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04212 0.00005 0.00002 0.00004 0.00006 2.04218 R2 2.04219 -0.00011 -0.00003 -0.00029 -0.00032 2.04187 R3 2.52156 0.00139 0.00034 0.00136 0.00170 2.52326 R4 2.06957 -0.00002 -0.00033 0.00047 0.00014 2.06971 R5 2.77220 0.00104 0.00024 0.00194 0.00218 2.77437 R6 2.06967 -0.00005 -0.00032 0.00035 0.00004 2.06971 R7 2.52155 0.00139 0.00034 0.00137 0.00171 2.52326 R8 2.04213 -0.00009 -0.00004 -0.00022 -0.00027 2.04187 R9 2.04215 0.00004 0.00003 0.00000 0.00002 2.04218 A1 1.97861 -0.00038 0.00054 -0.00321 -0.00266 1.97595 A2 2.15949 0.00013 -0.00017 0.00107 0.00090 2.16039 A3 2.14509 0.00025 -0.00037 0.00214 0.00176 2.14685 A4 2.10057 0.00012 0.00001 0.00050 0.00051 2.10108 A5 2.19104 -0.00064 0.00010 -0.00337 -0.00327 2.18776 A6 1.99158 0.00052 -0.00011 0.00288 0.00276 1.99434 A7 1.99154 0.00052 -0.00011 0.00289 0.00278 1.99432 A8 2.19091 -0.00062 0.00011 -0.00330 -0.00318 2.18773 A9 2.10074 0.00010 0.00000 0.00041 0.00040 2.10114 A10 2.14499 0.00026 -0.00038 0.00223 0.00185 2.14684 A11 2.15952 0.00013 -0.00017 0.00103 0.00086 2.16038 A12 1.97868 -0.00039 0.00055 -0.00326 -0.00271 1.97597 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001389 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.010580 0.001800 NO RMS Displacement 0.004432 0.001200 NO Predicted change in Energy=-8.646222D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638643 -0.233935 0.026891 2 1 0 -0.252223 -0.233935 -0.982334 3 1 0 -1.718312 -0.233935 0.069540 4 6 0 0.132326 -0.233935 1.117075 5 1 0 -0.319239 -0.233935 2.114893 6 6 0 1.600461 -0.233935 1.119176 7 1 0 2.049147 -0.233935 2.118296 8 6 0 2.374509 -0.233935 0.031173 9 1 0 3.454052 -0.233935 0.076887 10 1 0 1.990933 -0.233935 -0.979135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080674 0.000000 3 H 1.080511 1.804399 0.000000 4 C 1.335251 2.134337 2.126545 0.000000 5 H 2.112291 3.097952 2.478079 1.095241 0.000000 6 C 2.491320 2.801568 3.480803 1.468136 2.162568 7 H 3.405612 3.861374 4.288490 2.162555 2.368389 8 C 3.013155 2.815478 4.093000 2.491298 3.405608 9 H 4.093000 3.854662 5.172369 3.480783 4.288495 10 H 2.815450 2.243158 3.854636 2.801520 3.861335 6 7 8 9 10 6 C 0.000000 7 H 1.095244 0.000000 8 C 1.335253 2.112331 0.000000 9 H 2.126538 2.478126 1.080510 0.000000 10 H 2.134334 3.097978 1.080673 1.804411 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 -1.333542 -0.867175 0.000000 2 1 0 -1.888220 0.060289 0.000000 3 1 0 -1.967196 -1.742381 0.000000 4 6 0 0.000000 -0.934710 0.000000 5 1 0 0.505453 -1.906342 0.000000 6 6 0 0.908891 0.218261 0.000000 7 1 0 1.971680 -0.046385 0.000000 8 6 0 0.531812 1.499164 0.000000 9 1 0 1.234859 2.319668 0.000000 10 1 0 -0.499540 1.821914 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7231582 5.8594211 4.5678679 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 70.6963772772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000697 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=2.40D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469150395172E-01 A.U. after 9 cycles NFock= 8 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 0.000015791 0.000000000 0.000057995 2 1 -0.000066936 0.000000000 -0.000044598 3 1 0.000076799 0.000000000 -0.000082309 4 6 -0.000165554 0.000000000 0.000347748 5 1 0.000065356 0.000000000 -0.000277741 6 6 0.000159344 0.000000000 0.000344491 7 1 -0.000061719 0.000000000 -0.000282775 8 6 -0.000014644 0.000000000 0.000066423 9 1 -0.000076275 0.000000000 -0.000084064 10 1 0.000067840 0.000000000 -0.000045169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347748 RMS 0.000129678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283241 RMS 0.000093324 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= -1.00D-05 DEPred=-8.65D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.36D-03 DXNew= 8.4853D-01 2.5088D-02 Trust test= 1.16D+00 RLast= 8.36D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01527 0.01527 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09288 0.15207 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.18964 0.22000 Eigenvalues --- 0.34165 0.37114 0.37229 0.37230 0.37230 Eigenvalues --- 0.37261 0.39406 0.53930 0.78389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.15327763D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19199 -0.19199 Iteration 1 RMS(Cart)= 0.00129807 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.66D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04218 0.00002 0.00001 0.00003 0.00004 2.04222 R2 2.04187 -0.00008 -0.00006 -0.00021 -0.00027 2.04160 R3 2.52326 0.00004 0.00033 -0.00022 0.00010 2.52336 R4 2.06971 -0.00028 0.00003 -0.00087 -0.00084 2.06886 R5 2.77437 0.00007 0.00042 -0.00001 0.00041 2.77478 R6 2.06971 -0.00028 0.00001 -0.00087 -0.00086 2.06885 R7 2.52326 0.00004 0.00033 -0.00023 0.00009 2.52336 R8 2.04187 -0.00008 -0.00005 -0.00022 -0.00027 2.04160 R9 2.04218 0.00002 0.00000 0.00004 0.00004 2.04222 A1 1.97595 -0.00011 -0.00051 -0.00047 -0.00098 1.97496 A2 2.16039 0.00005 0.00017 0.00027 0.00045 2.16083 A3 2.14685 0.00005 0.00034 0.00020 0.00054 2.14739 A4 2.10108 0.00001 0.00010 -0.00011 -0.00002 2.10106 A5 2.18776 -0.00014 -0.00063 -0.00034 -0.00097 2.18680 A6 1.99434 0.00013 0.00053 0.00045 0.00098 1.99532 A7 1.99432 0.00013 0.00053 0.00047 0.00101 1.99532 A8 2.18773 -0.00014 -0.00061 -0.00032 -0.00094 2.18679 A9 2.10114 0.00001 0.00008 -0.00015 -0.00007 2.10107 A10 2.14684 0.00006 0.00036 0.00020 0.00056 2.14739 A11 2.16038 0.00005 0.00016 0.00028 0.00045 2.16082 A12 1.97597 -0.00011 -0.00052 -0.00048 -0.00100 1.97497 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.002790 0.001800 NO RMS Displacement 0.001298 0.001200 NO Predicted change in Energy=-7.018337D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637746 -0.233935 0.027040 2 1 0 -0.250797 -0.233935 -0.982007 3 1 0 -1.717333 -0.233935 0.068063 4 6 0 0.132207 -0.233935 1.118008 5 1 0 -0.320149 -0.233935 2.114979 6 6 0 1.600557 -0.233935 1.120099 7 1 0 2.050067 -0.233935 2.118349 8 6 0 2.373608 -0.233935 0.031326 9 1 0 3.453076 -0.233935 0.075416 10 1 0 1.989522 -0.233935 -0.978812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080697 0.000000 3 H 1.080366 1.803712 0.000000 4 C 1.335305 2.134656 2.126778 0.000000 5 H 2.111955 3.097763 2.478303 1.094795 0.000000 6 C 2.490939 2.801136 3.480686 1.468351 2.163076 7 H 3.405571 3.860853 4.289170 2.163070 2.370219 8 C 3.011357 2.813245 4.091106 2.490935 3.405574 9 H 4.091109 3.851860 5.170415 3.480686 4.289178 10 H 2.813233 2.240322 3.851847 2.801121 3.860845 6 7 8 9 10 6 C 0.000000 7 H 1.094788 0.000000 8 C 1.335303 2.111952 0.000000 9 H 2.126780 2.478307 1.080369 0.000000 10 H 2.134649 3.097753 1.080695 1.803715 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 -1.333502 -0.865794 0.000000 2 1 0 -1.887337 0.062200 0.000000 3 1 0 -1.968739 -1.739674 0.000000 4 6 0 0.000000 -0.935155 0.000000 5 1 0 0.503903 -1.907090 0.000000 6 6 0 0.909484 0.217622 0.000000 7 1 0 1.971992 -0.046269 0.000000 8 6 0 0.531704 1.498371 0.000000 9 1 0 1.233763 2.319534 0.000000 10 1 0 -0.499698 1.821035 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039691 5.8644119 4.5699662 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 70.7006374649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000204 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=6.85D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142389161E-01 A.U. after 8 cycles NFock= 7 Conv=0.54D-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 0.000017442 0.000000000 0.000039523 2 1 -0.000012979 0.000000000 -0.000020095 3 1 0.000005103 0.000000000 -0.000015671 4 6 -0.000019694 0.000000000 0.000082395 5 1 0.000049084 0.000000000 -0.000086006 6 6 0.000016413 0.000000000 0.000081847 7 1 -0.000047225 0.000000000 -0.000083288 8 6 -0.000015118 0.000000000 0.000038861 9 1 -0.000006291 0.000000000 -0.000015824 10 1 0.000013265 0.000000000 -0.000021741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086006 RMS 0.000035826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098602 RMS 0.000026470 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.01D-07 DEPred=-7.02D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.92D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01526 0.01526 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.08794 0.15744 0.16000 Eigenvalues --- 0.16000 0.16000 0.16193 0.18632 0.22000 Eigenvalues --- 0.32305 0.37155 0.37228 0.37230 0.37230 Eigenvalues --- 0.37347 0.37675 0.53931 0.78611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.24809883D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27455 -0.32259 0.04804 Iteration 1 RMS(Cart)= 0.00010513 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.09D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04222 0.00001 0.00001 0.00004 0.00005 2.04227 R2 2.04160 -0.00001 -0.00006 0.00003 -0.00003 2.04157 R3 2.52336 -0.00001 -0.00005 0.00006 0.00001 2.52337 R4 2.06886 -0.00010 -0.00024 -0.00010 -0.00033 2.06853 R5 2.77478 -0.00004 0.00001 -0.00008 -0.00007 2.77471 R6 2.06885 -0.00010 -0.00024 -0.00009 -0.00032 2.06853 R7 2.52336 -0.00001 -0.00006 0.00007 0.00001 2.52337 R8 2.04160 -0.00001 -0.00006 0.00003 -0.00003 2.04157 R9 2.04222 0.00002 0.00001 0.00004 0.00005 2.04227 A1 1.97496 -0.00002 -0.00014 -0.00012 -0.00026 1.97470 A2 2.16083 0.00002 0.00008 0.00007 0.00015 2.16098 A3 2.14739 0.00001 0.00006 0.00005 0.00011 2.14751 A4 2.10106 0.00001 -0.00003 0.00009 0.00006 2.10112 A5 2.18680 0.00000 -0.00011 0.00006 -0.00005 2.18675 A6 1.99532 -0.00001 0.00014 -0.00015 -0.00001 1.99532 A7 1.99532 -0.00001 0.00014 -0.00015 -0.00001 1.99532 A8 2.18679 0.00000 -0.00010 0.00006 -0.00005 2.18675 A9 2.10107 0.00001 -0.00004 0.00009 0.00005 2.10112 A10 2.14739 0.00001 0.00006 0.00005 0.00011 2.14751 A11 2.16082 0.00002 0.00008 0.00008 0.00016 2.16098 A12 1.97497 -0.00002 -0.00014 -0.00013 -0.00027 1.97470 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-4.149132D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0948 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4684 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0948 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3353 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1569 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8066 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0365 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3821 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2942 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3237 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3236 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2939 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3825 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.0366 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.8061 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1573 -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) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637746 -0.233935 0.027040 2 1 0 -0.250797 -0.233935 -0.982007 3 1 0 -1.717333 -0.233935 0.068063 4 6 0 0.132207 -0.233935 1.118008 5 1 0 -0.320149 -0.233935 2.114979 6 6 0 1.600557 -0.233935 1.120099 7 1 0 2.050067 -0.233935 2.118349 8 6 0 2.373608 -0.233935 0.031326 9 1 0 3.453076 -0.233935 0.075416 10 1 0 1.989522 -0.233935 -0.978812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080697 0.000000 3 H 1.080366 1.803712 0.000000 4 C 1.335305 2.134656 2.126778 0.000000 5 H 2.111955 3.097763 2.478303 1.094795 0.000000 6 C 2.490939 2.801136 3.480686 1.468351 2.163076 7 H 3.405571 3.860853 4.289170 2.163070 2.370219 8 C 3.011357 2.813245 4.091106 2.490935 3.405574 9 H 4.091109 3.851860 5.170415 3.480686 4.289178 10 H 2.813233 2.240322 3.851847 2.801121 3.860845 6 7 8 9 10 6 C 0.000000 7 H 1.094788 0.000000 8 C 1.335303 2.111952 0.000000 9 H 2.126780 2.478307 1.080369 0.000000 10 H 2.134649 3.097753 1.080695 1.803715 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 -1.333502 -0.865794 0.000000 2 1 0 -1.887337 0.062200 0.000000 3 1 0 -1.968739 -1.739674 0.000000 4 6 0 0.000000 -0.935155 0.000000 5 1 0 0.503903 -1.907090 0.000000 6 6 0 0.909484 0.217622 0.000000 7 1 0 1.971992 -0.046269 0.000000 8 6 0 0.531704 1.498371 0.000000 9 1 0 1.233763 2.319534 0.000000 10 1 0 -0.499698 1.821035 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039691 5.8644119 4.5699662 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55078 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323742 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848475 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851731 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113729 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862324 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113728 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862325 0.000000 0.000000 0.000000 8 C 0.000000 4.323741 0.000000 0.000000 9 H 0.000000 0.000000 0.851730 0.000000 10 H 0.000000 0.000000 0.000000 0.848475 Mulliken charges: 1 1 C -0.323742 2 H 0.151525 3 H 0.148269 4 C -0.113729 5 H 0.137676 6 C -0.113728 7 H 0.137675 8 C -0.323741 9 H 0.148270 10 H 0.151525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023948 4 C 0.023947 6 C 0.023947 8 C -0.023946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0574 Y= -0.0453 Z= 0.0000 Tot= 0.0732 N-N= 7.070063746495D+01 E-N=-1.145167454313D+02 KE=-1.311495250818D+01 Symmetry A' KE=-1.164026413182D+01 Symmetry A" KE=-1.474688376358D+00 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C4H6|WJB115|22-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.6377463957,-0.2339348016,0.0270403383|H,-0.2507972 714,-0.2339347997,-0.9820072548|H,-1.7173334443,-0.2339347987,0.068063 4272|C,0.1322068955,-0.233934807,1.1180084458|H,-0.3201493026,-0.23393 48086,2.1149788903|C,1.6005567887,-0.2339348111,1.120099414|H,2.050067 4978,-0.2339348152,2.1183488075|C,2.373607877,-0.23393481,0.031326074| H,3.4530763672,-0.2339348131,0.0754164201|H,1.9895222279,-0.233934806, -0.9788122725||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0469142|RMSD=5 .379e-009|RMSF=3.583e-005|Dipole=-0.0000419,0.,0.0287883|PG=CS [SG(C4H 6)]||@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:18:57 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: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 1\butadiene_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6377463957,-0.2339348016,0.0270403383 H,0,-0.2507972714,-0.2339347997,-0.9820072548 H,0,-1.7173334443,-0.2339347987,0.0680634272 C,0,0.1322068955,-0.233934807,1.1180084458 H,0,-0.3201493026,-0.2339348086,2.1149788903 C,0,1.6005567887,-0.2339348111,1.120099414 H,0,2.0500674978,-0.2339348152,2.1183488075 C,0,2.373607877,-0.23393481,0.031326074 H,0,3.4530763672,-0.2339348131,0.0754164201 H,0,1.9895222279,-0.233934806,-0.9788122725 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) 1.0948 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4684 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0948 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3353 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0804 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1569 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8066 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0365 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.3821 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2942 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3237 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3236 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.2939 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.3825 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.0366 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.8061 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1573 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) 180.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 180.0 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 -0.637746 -0.233935 0.027040 2 1 0 -0.250797 -0.233935 -0.982007 3 1 0 -1.717333 -0.233935 0.068063 4 6 0 0.132207 -0.233935 1.118008 5 1 0 -0.320149 -0.233935 2.114979 6 6 0 1.600557 -0.233935 1.120099 7 1 0 2.050067 -0.233935 2.118349 8 6 0 2.373608 -0.233935 0.031326 9 1 0 3.453076 -0.233935 0.075416 10 1 0 1.989522 -0.233935 -0.978812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080697 0.000000 3 H 1.080366 1.803712 0.000000 4 C 1.335305 2.134656 2.126778 0.000000 5 H 2.111955 3.097763 2.478303 1.094795 0.000000 6 C 2.490939 2.801136 3.480686 1.468351 2.163076 7 H 3.405571 3.860853 4.289170 2.163070 2.370219 8 C 3.011357 2.813245 4.091106 2.490935 3.405574 9 H 4.091109 3.851860 5.170415 3.480686 4.289178 10 H 2.813233 2.240322 3.851847 2.801121 3.860845 6 7 8 9 10 6 C 0.000000 7 H 1.094788 0.000000 8 C 1.335303 2.111952 0.000000 9 H 2.126780 2.478307 1.080369 0.000000 10 H 2.134649 3.097753 1.080695 1.803715 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 -1.333502 -0.865794 0.000000 2 1 0 -1.887337 0.062200 0.000000 3 1 0 -1.968739 -1.739674 0.000000 4 6 0 0.000000 -0.935155 0.000000 5 1 0 0.503903 -1.907090 0.000000 6 6 0 0.909484 0.217622 0.000000 7 1 0 1.971992 -0.046269 0.000000 8 6 0 0.531704 1.498371 0.000000 9 1 0 1.233763 2.319534 0.000000 10 1 0 -0.499698 1.821035 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039691 5.8644119 4.5699662 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 70.7006374650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 1\butadiene_opt.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) = 0.469142389162E-01 A.U. after 2 cycles NFock= 1 Conv=0.74D-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=2.76D+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=7.12D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.16D-04 Max=8.51D-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=8.19D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.95D-07 Max=9.26D-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 32.80 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 -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55078 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323742 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848475 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851731 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113729 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862324 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113728 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862325 0.000000 0.000000 0.000000 8 C 0.000000 4.323741 0.000000 0.000000 9 H 0.000000 0.000000 0.851730 0.000000 10 H 0.000000 0.000000 0.000000 0.848475 Mulliken charges: 1 1 C -0.323742 2 H 0.151525 3 H 0.148269 4 C -0.113729 5 H 0.137676 6 C -0.113728 7 H 0.137675 8 C -0.323741 9 H 0.148270 10 H 0.151525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023948 4 C 0.023947 6 C 0.023947 8 C -0.023946 APT charges: 1 1 C -0.417556 2 H 0.158492 3 H 0.198339 4 C -0.088047 5 H 0.148770 6 C -0.088048 7 H 0.148771 8 C -0.417555 9 H 0.198340 10 H 0.158492 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060724 4 C 0.060723 6 C 0.060723 8 C -0.060722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0574 Y= -0.0453 Z= 0.0000 Tot= 0.0732 N-N= 7.070063746495D+01 E-N=-1.145167454342D+02 KE=-1.311495250569D+01 Symmetry A' KE=-1.164026412936D+01 Symmetry A" KE=-1.474688376330D+00 Exact polarizability: 44.246 6.683 47.445 0.000 0.000 6.698 Approx polarizability: 31.801 0.123 31.860 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 --- -81.5430 -0.0287 -0.0099 -0.0015 4.7921 5.5260 Low frequencies --- 9.6616 283.3630 479.4974 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5959411 1.6209528 6.0203045 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 -- -81.5397 283.3630 479.4974 Red. masses -- 1.5051 2.5507 1.1348 Frc consts -- 0.0059 0.1207 0.1537 IR Inten -- 0.0000 0.5849 7.9233 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 -0.04 -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 0.11 -0.42 0.04 0.00 0.00 0.00 0.54 10 1 0.00 0.00 -0.46 -0.29 -0.40 0.00 0.00 0.00 -0.39 4 5 6 A' A" A' Frequencies -- 559.2282 680.7541 910.5984 Red. masses -- 2.3533 1.3048 1.5082 Frc consts -- 0.4336 0.3563 0.7368 IR Inten -- 0.1803 0.0000 4.4402 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 -0.33 0.16 0.00 0.00 0.00 0.56 0.36 -0.43 0.00 10 1 -0.15 -0.49 0.00 0.00 0.00 -0.40 0.10 0.39 0.00 7 8 9 A" A" A" Frequencies -- 937.9558 985.8421 1041.9553 Red. masses -- 1.1600 1.4432 1.3555 Frc consts -- 0.6013 0.8264 0.8671 IR Inten -- 40.5691 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 -0.20 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 0.21 0.00 0.00 -0.06 0.00 0.00 0.48 10 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.51 10 11 12 A' A" A' Frequencies -- 1043.9729 1048.8929 1132.8967 Red. masses -- 1.5816 1.3259 1.7299 Frc consts -- 1.0156 0.8594 1.3081 IR Inten -- 28.3813 157.4736 0.2456 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 0.01 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 0.45 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 0.18 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 0.33 -0.38 0.00 0.00 0.00 0.47 -0.04 -0.02 0.00 10 1 0.09 0.40 0.00 0.00 0.00 0.51 -0.07 -0.34 0.00 13 14 15 A' A' A' Frequencies -- 1268.7964 1299.6387 1330.9414 Red. masses -- 1.1185 1.2638 1.1004 Frc consts -- 1.0609 1.2576 1.1485 IR Inten -- 0.5114 0.0126 10.2111 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 -0.01 -0.09 0.00 0.04 0.01 0.00 5 1 -0.58 -0.28 0.00 0.55 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 -0.08 0.07 0.00 -0.09 0.07 0.00 0.39 -0.30 0.00 10 1 0.03 0.25 0.00 0.07 0.34 0.00 -0.17 -0.43 0.00 16 17 18 A' A' A' Frequencies -- 1351.6133 1774.6699 1778.2335 Red. masses -- 1.2910 9.0346 8.1746 Frc consts -- 1.3895 16.7647 15.2299 IR Inten -- 31.9590 0.2051 0.1426 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 -0.20 0.00 8 6 -0.04 0.06 0.00 0.10 -0.37 0.00 0.11 -0.36 0.00 9 1 0.42 -0.32 0.00 -0.11 -0.15 0.00 -0.16 -0.13 0.00 10 1 -0.17 -0.39 0.00 0.22 -0.02 0.00 0.22 -0.02 0.00 19 20 21 A' A' A' Frequencies -- 2719.6133 2722.3067 2744.3995 Red. masses -- 1.0794 1.0846 1.0824 Frc consts -- 4.7038 4.7358 4.8034 IR Inten -- 30.8022 0.9781 49.2394 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 2 1 0.24 -0.36 0.00 -0.26 0.38 0.00 -0.15 0.21 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 0.02 0.00 0.02 -0.04 0.00 5 1 -0.19 0.35 0.00 0.15 -0.28 0.00 -0.28 0.52 0.00 6 6 -0.03 0.01 0.00 -0.02 0.01 0.00 -0.04 0.01 0.00 7 1 0.39 -0.10 0.00 0.31 -0.08 0.00 0.56 -0.15 0.00 8 6 0.05 0.01 0.00 0.05 0.01 0.00 -0.04 -0.01 0.00 9 1 -0.23 -0.31 0.00 -0.26 -0.35 0.00 0.18 0.24 0.00 10 1 -0.41 0.15 0.00 -0.43 0.16 0.00 0.23 -0.09 0.00 22 23 24 A' A' A' Frequencies -- 2753.8037 2782.6894 2789.2498 Red. masses -- 1.0852 1.0552 1.0544 Frc consts -- 4.8486 4.8141 4.8329 IR Inten -- 134.5461 141.8584 73.9091 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 0.17 0.00 0.25 -0.42 0.00 -0.25 0.42 0.00 3 1 0.15 0.18 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 -0.61 0.16 0.00 -0.04 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 -0.14 -0.18 0.00 0.33 0.38 0.00 0.33 0.38 0.00 10 1 -0.20 0.08 0.00 -0.47 0.15 0.00 -0.47 0.15 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 -- 87.16885 307.74462 394.91347 X 0.61939 0.78508 0.00000 Y 0.78508 -0.61939 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99363 0.28145 0.21932 Rotational constants (GHZ): 20.70397 5.86441 4.56997 1 imaginary frequencies ignored. Zero-point vibrational energy 205882.8 (Joules/Mol) 49.20716 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.70 689.89 804.60 979.45 1310.15 (Kelvin) 1349.51 1418.41 1499.14 1502.04 1509.12 1629.98 1825.51 1869.89 1914.93 1944.67 2553.35 2558.48 3912.91 3916.79 3948.57 3962.10 4003.66 4013.10 Zero-point correction= 0.078417 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052312 Sum of electronic and zero-point Energies= 0.125331 Sum of electronic and thermal Energies= 0.129447 Sum of electronic and thermal Enthalpies= 0.130391 Sum of electronic and thermal Free Energies= 0.099226 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.151 65.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.013 8.189 3.833 Vibration 1 0.682 1.704 1.513 Vibration 2 0.836 1.296 0.711 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.867180D-24 -24.061891 -55.404550 Total V=0 0.101664D+13 12.007168 27.647527 Vib (Bot) 0.150704D-35 -35.821876 -82.482917 Vib (Bot) 1 0.677291D+00 -0.169225 -0.389655 Vib (Bot) 2 0.348946D+00 -0.457242 -1.052838 Vib (Bot) 3 0.278132D+00 -0.555749 -1.279659 Vib (V=0) 0.176678D+01 0.247183 0.569160 Vib (V=0) 1 0.134186D+01 0.127706 0.294054 Vib (V=0) 2 0.110972D+01 0.045215 0.104111 Vib (V=0) 3 0.107215D+01 0.030256 0.069667 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368446D+05 4.566373 10.514463 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017442 0.000000000 0.000039523 2 1 -0.000012980 0.000000000 -0.000020095 3 1 0.000005103 0.000000000 -0.000015671 4 6 -0.000019695 0.000000000 0.000082394 5 1 0.000049084 0.000000000 -0.000086006 6 6 0.000016414 0.000000000 0.000081847 7 1 -0.000047225 0.000000000 -0.000083288 8 6 -0.000015118 0.000000000 0.000038861 9 1 -0.000006291 0.000000000 -0.000015824 10 1 0.000013265 0.000000000 -0.000021741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086006 RMS 0.000035826 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098602 RMS 0.000026470 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 0.02668 Eigenvalues --- 0.04665 0.04665 0.08556 0.08612 0.10523 Eigenvalues --- 0.10527 0.11166 0.11552 0.13745 0.16948 Eigenvalues --- 0.26849 0.26928 0.27677 0.27882 0.28076 Eigenvalues --- 0.28148 0.43037 0.77066 0.78355 Eigenvalue 1 is -9.48D-04 should be greater than 0.000000 Eigenvector: D6 D5 D8 D7 D1 1 0.51728 0.49949 0.49949 0.48171 0.02237 D12 D3 D11 D9 D4 1 0.02237 0.01126 0.01126 -0.00753 -0.00753 Angle between quadratic step and forces= 29.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010841 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.79D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04222 0.00001 0.00000 0.00005 0.00005 2.04228 R2 2.04160 -0.00001 0.00000 -0.00001 -0.00001 2.04158 R3 2.52336 -0.00001 0.00000 -0.00002 -0.00002 2.52334 R4 2.06886 -0.00010 0.00000 -0.00037 -0.00037 2.06849 R5 2.77478 -0.00004 0.00000 -0.00002 -0.00002 2.77476 R6 2.06885 -0.00010 0.00000 -0.00036 -0.00036 2.06849 R7 2.52336 -0.00001 0.00000 -0.00001 -0.00001 2.52334 R8 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 R9 2.04222 0.00002 0.00000 0.00006 0.00006 2.04228 A1 1.97496 -0.00002 0.00000 -0.00028 -0.00028 1.97469 A2 2.16083 0.00002 0.00000 0.00016 0.00016 2.16099 A3 2.14739 0.00001 0.00000 0.00011 0.00011 2.14751 A4 2.10106 0.00001 0.00000 0.00009 0.00009 2.10116 A5 2.18680 0.00000 0.00000 -0.00004 -0.00004 2.18676 A6 1.99532 -0.00001 0.00000 -0.00005 -0.00005 1.99527 A7 1.99532 -0.00001 0.00000 -0.00005 -0.00005 1.99527 A8 2.18679 0.00000 0.00000 -0.00003 -0.00003 2.18676 A9 2.10107 0.00001 0.00000 0.00009 0.00009 2.10116 A10 2.14739 0.00001 0.00000 0.00011 0.00011 2.14751 A11 2.16082 0.00002 0.00000 0.00017 0.00017 2.16099 A12 1.97497 -0.00002 0.00000 -0.00028 -0.00028 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-4.804383D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0948 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4684 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0948 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3353 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1569 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8066 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0365 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3821 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2942 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3237 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3236 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2939 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3825 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.0366 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.8061 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1573 -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) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C4H6|WJB115|22-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.6377463957,-0.2339348016,0.0270403383|H,-0.25 07972714,-0.2339347997,-0.9820072548|H,-1.7173334443,-0.2339347987,0.0 680634272|C,0.1322068955,-0.233934807,1.1180084458|H,-0.3201493026,-0. 2339348086,2.1149788903|C,1.6005567887,-0.2339348111,1.120099414|H,2.0 500674978,-0.2339348152,2.1183488075|C,2.373607877,-0.23393481,0.03132 6074|H,3.4530763672,-0.2339348131,0.0754164201|H,1.9895222279,-0.23393 4806,-0.9788122725||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0469142|R MSD=7.409e-010|RMSF=3.583e-005|ZeroPoint=0.0784166|Thermal=0.082533|Di pole=-0.0000419,0.,0.0287884|DipoleDeriv=-0.498529,0.,0.0096443,0.,-0. 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YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:19:01 2018.