Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6936. 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 31-Oct-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year 3\Computa tional - TS\Exercise 1\cisButadiene.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 -3.40557 -0.10836 0. H -2.87241 -1.03606 -0.00179 H -4.47557 -0.10836 0.0018 C -2.7303 1.06662 0. C -1.21567 0.78821 0. C -0.70234 -0.66371 0.00026 H -1.39927 -1.47562 -0.0006 H 0.22272 -0.83943 0.00117 H -0.51875 1.60012 -0.00018 H -3.17994 2.03756 0. 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) 1.54 estimate D2E/DX2 ! ! R5 R(4,10) 1.07 estimate D2E/DX2 ! ! R6 R(5,6) 1.54 estimate D2E/DX2 ! ! R7 R(5,9) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 0.9416 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) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,10) 125.2644 estimate D2E/DX2 ! ! A6 A(5,4,10) 125.2644 estimate D2E/DX2 ! ! A7 A(4,5,6) 119.8865 estimate D2E/DX2 ! ! A8 A(4,5,9) 120.2269 estimate D2E/DX2 ! ! A9 A(6,5,9) 119.8865 estimate D2E/DX2 ! ! A10 A(5,6,7) 119.8865 estimate D2E/DX2 ! ! A11 A(5,6,8) 120.2269 estimate D2E/DX2 ! ! A12 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.1111 estimate D2E/DX2 ! ! D2 D(2,1,4,10) 179.8889 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,4,10) -0.1111 estimate D2E/DX2 ! ! D5 D(1,4,5,6) -0.0111 estimate D2E/DX2 ! ! D6 D(1,4,5,9) 179.9889 estimate D2E/DX2 ! ! D7 D(10,4,5,6) 179.9889 estimate D2E/DX2 ! ! D8 D(10,4,5,9) -0.0111 estimate D2E/DX2 ! ! D9 D(4,5,6,7) 0.064 estimate D2E/DX2 ! ! D10 D(4,5,6,8) -179.936 estimate D2E/DX2 ! ! D11 D(9,5,6,7) -179.936 estimate D2E/DX2 ! ! D12 D(9,5,6,8) 0.064 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 -3.405573 -0.108359 0.000000 2 1 0 -2.872410 -1.036063 -0.001793 3 1 0 -4.475571 -0.108360 0.001799 4 6 0 -2.730298 1.066618 0.000000 5 6 0 -1.215673 0.788214 0.000000 6 6 0 -0.702339 -0.663711 0.000259 7 1 0 -1.399266 -1.475618 -0.000599 8 1 0 0.222718 -0.839435 0.001169 9 1 0 -0.518745 1.600121 -0.000179 10 1 0 -3.179944 2.037555 0.000000 --------------------------------------------------------------------- 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 C 2.366328 2.464300 3.380945 1.540000 0.000000 6 C 2.759690 2.201786 3.813882 2.665832 1.540000 7 H 2.427893 1.537324 3.366461 2.869602 2.271265 8 H 3.701212 3.101370 4.754829 3.514733 2.172144 9 H 3.354501 3.534007 4.309917 2.274993 1.070000 10 H 2.157743 3.088966 2.506712 1.070000 2.327921 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 0.941600 1.742287 0.000000 9 H 2.271265 3.199295 2.549746 0.000000 10 H 3.665429 3.938680 4.455916 2.696911 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247226 -0.691842 -0.000065 2 1 0 -0.484171 -1.441938 -0.001858 3 1 0 -2.277787 -0.979662 0.001734 4 6 0 -0.912898 0.621471 -0.000065 5 6 0 0.620791 0.760748 -0.000065 6 6 0 1.505759 -0.499583 0.000194 7 1 0 1.052914 -1.469031 -0.000664 8 1 0 2.443989 -0.419998 0.001104 9 1 0 1.073637 1.730196 -0.000244 10 1 0 -1.607143 1.435672 -0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4063070 6.5747750 4.6937648 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6369638510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.110114703957 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0084 ********************************************************************** 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 -- -1.02230 -0.90259 -0.80917 -0.68830 -0.62429 Alpha occ. eigenvalues -- -0.54846 -0.50405 -0.46225 -0.45292 -0.41741 Alpha occ. eigenvalues -- -0.33135 Alpha virt. eigenvalues -- -0.00479 0.05462 0.14500 0.16109 0.19759 Alpha virt. eigenvalues -- 0.20899 0.22097 0.22487 0.23258 0.25069 Alpha virt. eigenvalues -- 0.26971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.319890 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.836350 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.855763 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129216 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.087176 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.331759 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.851138 0.000000 0.000000 0.000000 8 H 0.000000 0.871119 0.000000 0.000000 9 H 0.000000 0.000000 0.867726 0.000000 10 H 0.000000 0.000000 0.000000 0.849862 Mulliken charges: 1 1 C -0.319890 2 H 0.163650 3 H 0.144237 4 C -0.129216 5 C -0.087176 6 C -0.331759 7 H 0.148862 8 H 0.128881 9 H 0.132274 10 H 0.150138 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012003 4 C 0.020921 5 C 0.045098 6 C -0.054016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3272 Y= 0.1514 Z= -0.0005 Tot= 0.3605 N-N= 7.063696385102D+01 E-N=-1.144953139079D+02 KE=-1.303223551372D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010805570 0.040567595 0.000008571 2 1 -0.009165900 -0.012204866 0.000029906 3 1 -0.005189541 -0.007129186 -0.000039494 4 6 0.051204752 -0.053858530 -0.000024202 5 6 0.004767964 -0.120811689 -0.000013275 6 6 -0.104475345 0.165189435 -0.000084920 7 1 -0.000613274 -0.001050685 0.000018108 8 1 0.068075127 -0.012078941 0.000045733 9 1 -0.000916175 -0.002016308 0.000023016 10 1 0.007117963 0.003393175 0.000036557 ------------------------------------------------------------------- Cartesian Forces: Max 0.165189435 RMS 0.046642411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.155701192 RMS 0.034779569 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 0.00237 0.00237 0.00237 0.01459 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 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.59627 RFO step: Lambda=-1.02626601D-01 EMin= 2.36824069D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.13712043 RMS(Int)= 0.00875117 Iteration 2 RMS(Cart)= 0.01187778 RMS(Int)= 0.00001997 Iteration 3 RMS(Cart)= 0.00002509 RMS(Int)= 0.00000003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00601 0.00000 0.00727 0.00727 2.02927 R2 2.02201 0.00519 0.00000 0.00627 0.00627 2.02828 R3 2.56096 -0.00587 0.00000 -0.00525 -0.00525 2.55571 R4 2.91018 -0.03790 0.00000 -0.05607 -0.05607 2.85411 R5 2.02201 0.00009 0.00000 0.00011 0.00011 2.02211 R6 2.91018 -0.15570 0.00000 -0.23035 -0.23035 2.67983 R7 2.02201 -0.00213 0.00000 -0.00257 -0.00257 2.01944 R8 2.02201 0.00120 0.00000 0.00145 0.00145 2.02345 R9 1.77937 0.06913 0.00000 0.05675 0.05675 1.83612 A1 2.09241 -0.01426 0.00000 -0.03115 -0.03115 2.06126 A2 2.09836 0.01411 0.00000 0.03082 0.03082 2.12917 A3 2.09241 0.00016 0.00000 0.00034 0.00034 2.09275 A4 1.91063 0.06992 0.00000 0.12435 0.12435 2.03498 A5 2.18628 -0.02699 0.00000 -0.04476 -0.04476 2.14152 A6 2.18628 -0.04293 0.00000 -0.07959 -0.07959 2.10669 A7 2.09241 0.03151 0.00000 0.05603 0.05603 2.14845 A8 2.09836 -0.01513 0.00000 -0.02665 -0.02665 2.07171 A9 2.09241 -0.01638 0.00000 -0.02938 -0.02938 2.06303 A10 2.09241 0.00079 0.00000 0.00173 0.00173 2.09414 A11 2.09836 -0.00114 0.00000 -0.00249 -0.00249 2.09586 A12 2.09241 0.00035 0.00000 0.00076 0.00076 2.09318 D1 -0.00194 0.00002 0.00000 0.00011 0.00011 -0.00183 D2 3.13965 0.00002 0.00000 0.00010 0.00010 3.13975 D3 3.13965 0.00004 0.00000 0.00017 0.00017 3.13982 D4 -0.00194 0.00004 0.00000 0.00015 0.00015 -0.00178 D5 -0.00019 -0.00001 0.00000 -0.00004 -0.00004 -0.00023 D6 3.14140 0.00000 0.00000 0.00000 0.00000 3.14139 D7 3.14140 0.00000 0.00000 -0.00003 -0.00003 3.14137 D8 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00019 D9 0.00112 -0.00001 0.00000 -0.00007 -0.00007 0.00104 D10 -3.14047 -0.00001 0.00000 -0.00007 -0.00007 -3.14055 D11 -3.14047 -0.00002 0.00000 -0.00011 -0.00011 -3.14058 D12 0.00112 -0.00002 0.00000 -0.00011 -0.00011 0.00101 Item Value Threshold Converged? Maximum Force 0.155701 0.000450 NO RMS Force 0.034780 0.000300 NO Maximum Displacement 0.433448 0.001800 NO RMS Displacement 0.136504 0.001200 NO Predicted change in Energy=-4.660867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.495896 -0.113181 -0.000036 2 1 0 -3.101781 -1.112087 -0.001772 3 1 0 -4.562163 0.009623 0.001613 4 6 0 -2.691901 0.974311 0.000047 5 6 0 -1.203972 0.715164 0.000040 6 6 0 -0.644935 -0.588099 0.000229 7 1 0 -1.286309 -1.445523 -0.000583 8 1 0 0.319727 -0.704274 0.001095 9 1 0 -0.537562 1.550562 -0.000081 10 1 0 -3.072309 1.974466 0.000104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073845 0.000000 3 H 1.073318 1.841457 0.000000 4 C 1.352422 2.126280 2.104402 0.000000 5 C 2.437021 2.634489 3.431507 1.510328 0.000000 6 C 2.890246 2.512103 3.962568 2.575111 1.418103 7 H 2.580196 1.845839 3.584505 2.798444 2.162256 8 H 3.861136 3.445728 4.933812 3.447834 2.082418 9 H 3.394080 3.696610 4.309514 2.230077 1.068640 10 H 2.130187 3.086695 2.465821 1.070056 2.253115 6 7 8 9 10 6 C 0.000000 7 H 1.070765 0.000000 8 H 0.971633 1.768843 0.000000 9 H 2.141355 3.088228 2.412309 0.000000 10 H 3.529714 3.858254 4.322217 2.569949 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394197 -0.592084 -0.000105 2 1 0 -0.819618 -1.499277 -0.001840 3 1 0 -2.464566 -0.671570 0.001545 4 6 0 -0.808579 0.626973 -0.000022 5 6 0 0.701547 0.651672 -0.000028 6 6 0 1.495236 -0.523519 0.000160 7 1 0 1.026173 -1.486076 -0.000651 8 1 0 2.464561 -0.456590 0.001026 9 1 0 1.199336 1.597293 -0.000150 10 1 0 -1.369929 1.537965 0.000036 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4429112 6.2217057 4.6522669 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8054094863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year 3\Computational - TS\Exercise 1\cisButadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999269 -0.000009 -0.000001 0.038237 Ang= -4.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.655082764738E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004547342 0.028038009 0.000000182 2 1 -0.003891111 -0.004850308 0.000039617 3 1 -0.004284340 -0.005485841 -0.000037814 4 6 0.028054048 -0.040004896 -0.000026907 5 6 0.000314298 -0.066851895 -0.000025002 6 6 -0.084424503 0.092010191 -0.000056915 7 1 -0.000041129 -0.005249637 0.000019773 8 1 0.055659381 -0.011976831 0.000027633 9 1 0.000748388 0.007846751 0.000021313 10 1 0.003317627 0.006524457 0.000038121 ------------------------------------------------------------------- Cartesian Forces: Max 0.092010191 RMS 0.029848887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080083466 RMS 0.019127950 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.46D-02 DEPred=-4.66D-02 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.57D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01485 Eigenvalues --- 0.02681 0.02681 0.15522 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16155 0.21697 0.23402 Eigenvalues --- 0.27269 0.33598 0.37213 0.37230 0.37230 Eigenvalues --- 0.37230 0.39863 0.54510 0.57420 RFO step: Lambda=-1.25538665D-02 EMin= 2.36824070D-03 Quartic linear search produced a step of 0.82252. Iteration 1 RMS(Cart)= 0.06240218 RMS(Int)= 0.01115906 Iteration 2 RMS(Cart)= 0.01485786 RMS(Int)= 0.00002063 Iteration 3 RMS(Cart)= 0.00002490 RMS(Int)= 0.00000089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02927 0.00308 0.00598 0.00251 0.00848 2.03776 R2 2.02828 0.00363 0.00516 0.00673 0.01189 2.04017 R3 2.55571 -0.01208 -0.00432 -0.03183 -0.03615 2.51956 R4 2.85411 -0.03004 -0.04612 -0.08239 -0.12851 2.72560 R5 2.02211 0.00492 0.00009 0.02305 0.02314 2.04525 R6 2.67983 -0.08008 -0.18947 -0.07407 -0.26354 2.41628 R7 2.01944 0.00660 -0.00211 0.03543 0.03331 2.05275 R8 2.02345 0.00423 0.00119 0.01757 0.01876 2.04221 R9 1.83612 0.05669 0.04668 0.08518 0.13186 1.96798 A1 2.06126 -0.00767 -0.02563 -0.01053 -0.03616 2.02510 A2 2.12917 0.00329 0.02535 -0.03482 -0.00948 2.11970 A3 2.09275 0.00438 0.00028 0.04536 0.04563 2.13839 A4 2.03498 0.02583 0.10228 -0.04385 0.05843 2.09342 A5 2.14152 -0.00743 -0.03682 0.04038 0.00357 2.14508 A6 2.10669 -0.01839 -0.06547 0.00347 -0.06200 2.04469 A7 2.14845 0.00606 0.04609 -0.06333 -0.01724 2.13120 A8 2.07171 -0.00738 -0.02192 -0.01722 -0.03914 2.03256 A9 2.06303 0.00132 -0.02417 0.08055 0.05638 2.11942 A10 2.09414 0.00099 0.00142 0.00655 0.00798 2.10212 A11 2.09586 0.00431 -0.00205 0.05101 0.04896 2.14482 A12 2.09318 -0.00530 0.00063 -0.05757 -0.05694 2.03624 D1 -0.00183 0.00004 0.00009 0.00099 0.00108 -0.00075 D2 3.13975 0.00003 0.00008 0.00097 0.00105 3.14080 D3 3.13982 0.00003 0.00014 0.00058 0.00072 3.14054 D4 -0.00178 0.00003 0.00013 0.00056 0.00069 -0.00109 D5 -0.00023 0.00000 -0.00003 0.00027 0.00023 0.00000 D6 3.14139 0.00000 0.00000 0.00010 0.00010 3.14149 D7 3.14137 0.00000 -0.00002 0.00029 0.00026 -3.14155 D8 -0.00019 0.00000 0.00001 0.00012 0.00013 -0.00006 D9 0.00104 -0.00002 -0.00006 -0.00110 -0.00116 -0.00012 D10 -3.14055 -0.00002 -0.00006 -0.00088 -0.00094 -3.14149 D11 -3.14058 -0.00002 -0.00009 -0.00094 -0.00102 3.14158 D12 0.00101 -0.00002 -0.00009 -0.00072 -0.00081 0.00020 Item Value Threshold Converged? Maximum Force 0.080083 0.000450 NO RMS Force 0.019128 0.000300 NO Maximum Displacement 0.201662 0.001800 NO RMS Displacement 0.073036 0.001200 NO Predicted change in Energy=-2.134219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.474836 -0.125505 -0.000138 2 1 0 -3.117112 -1.142775 -0.000965 3 1 0 -4.547170 -0.000379 0.000743 4 6 0 -2.632587 0.908076 0.000105 5 6 0 -1.208947 0.676676 0.000196 6 6 0 -0.711875 -0.501393 0.000050 7 1 0 -1.357428 -1.368084 -0.000039 8 1 0 0.313673 -0.682457 0.000200 9 1 0 -0.575225 1.558933 0.000299 10 1 0 -2.965594 1.937870 0.000204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078335 0.000000 3 H 1.079610 1.830338 0.000000 4 C 1.333294 2.107310 2.119179 0.000000 5 C 2.403695 2.636569 3.406191 1.442323 0.000000 6 C 2.788413 2.489285 3.867881 2.382380 1.278642 7 H 2.455081 1.774050 3.470601 2.609010 2.050143 8 H 3.829229 3.461529 4.908465 3.348170 2.040984 9 H 3.353368 3.709504 4.267060 2.157858 1.086269 10 H 2.125287 3.084370 2.501638 1.082299 2.162504 6 7 8 9 10 6 C 0.000000 7 H 1.080690 0.000000 8 H 1.041409 1.806284 0.000000 9 H 2.064853 3.029731 2.411218 0.000000 10 H 3.321032 3.676348 4.197584 2.420218 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405121 -0.516610 -0.000196 2 1 0 -0.916619 -1.477949 -0.001022 3 1 0 -2.484595 -0.533710 0.000686 4 6 0 -0.706235 0.618833 0.000048 5 6 0 0.735476 0.576820 0.000139 6 6 0 1.383277 -0.525577 -0.000007 7 1 0 0.857412 -1.469694 -0.000097 8 1 0 2.423735 -0.570087 0.000143 9 1 0 1.247565 1.534811 0.000242 10 1 0 -1.171883 1.595839 0.000147 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1961008 6.6661619 5.0118817 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.9938542415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year 3\Computational - TS\Exercise 1\cisButadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999660 -0.000038 -0.000002 0.026060 Ang= -2.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.576207402546E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 1.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014657390 0.004642470 0.000021029 2 1 -0.004393137 -0.004987254 0.000011962 3 1 -0.000478842 -0.002713788 -0.000030409 4 6 -0.019034939 0.005242628 -0.000005276 5 6 -0.013072297 0.082341002 -0.000021866 6 6 0.025989547 -0.074611034 0.000008405 7 1 0.003335912 -0.011408450 -0.000005926 8 1 0.022223804 -0.010314527 -0.000002963 9 1 0.002314812 0.007743298 0.000005061 10 1 -0.002227468 0.004065655 0.000019983 ------------------------------------------------------------------- Cartesian Forces: Max 0.082341002 RMS 0.022135597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108796465 RMS 0.022359715 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 2 3 DE= -7.89D-03 DEPred=-2.13D-02 R= 3.70D-01 Trust test= 3.70D-01 RLast= 3.58D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01530 Eigenvalues --- 0.02681 0.02681 0.13954 0.16000 0.16000 Eigenvalues --- 0.16000 0.16049 0.16223 0.21710 0.24702 Eigenvalues --- 0.30644 0.37007 0.37225 0.37230 0.37230 Eigenvalues --- 0.37983 0.49456 0.54614 0.78675 RFO step: Lambda=-1.50265010D-02 EMin= 2.36824076D-03 Quartic linear search produced a step of -0.35880. Iteration 1 RMS(Cart)= 0.14577095 RMS(Int)= 0.00413582 Iteration 2 RMS(Cart)= 0.00803210 RMS(Int)= 0.00001549 Iteration 3 RMS(Cart)= 0.00003339 RMS(Int)= 0.00000026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03776 0.00325 -0.00304 0.01166 0.00861 2.04637 R2 2.04017 0.00016 -0.00427 0.00875 0.00449 2.04466 R3 2.51956 0.01471 0.01297 -0.00657 0.00640 2.52596 R4 2.72560 0.04127 0.04611 -0.00805 0.03806 2.76366 R5 2.04525 0.00455 -0.00830 0.02266 0.01436 2.05961 R6 2.41628 0.10880 0.09456 0.01901 0.11357 2.52985 R7 2.05275 0.00764 -0.01195 0.03410 0.02215 2.07490 R8 2.04221 0.00716 -0.00673 0.02417 0.01744 2.05965 R9 1.96798 0.02368 -0.04731 0.11161 0.06430 2.03228 A1 2.02510 -0.00581 0.01297 -0.05496 -0.04199 1.98312 A2 2.11970 0.00601 0.00340 0.02123 0.02463 2.14433 A3 2.13839 -0.00020 -0.01637 0.03373 0.01736 2.15574 A4 2.09342 0.02573 -0.02097 0.13119 0.11022 2.20364 A5 2.14508 -0.01375 -0.00128 -0.04034 -0.04162 2.10346 A6 2.04469 -0.01198 0.02224 -0.09085 -0.06860 1.97609 A7 2.13120 0.02265 0.00619 0.05797 0.06415 2.19535 A8 2.03256 -0.01403 0.01404 -0.07443 -0.06039 1.97217 A9 2.11942 -0.00862 -0.02023 0.01647 -0.00376 2.11566 A10 2.10212 0.00879 -0.00286 0.03813 0.03527 2.13739 A11 2.14482 0.00180 -0.01757 0.04282 0.02526 2.17008 A12 2.03624 -0.01059 0.02043 -0.08096 -0.06053 1.97571 D1 -0.00075 0.00001 -0.00039 0.00168 0.00129 0.00054 D2 3.14080 0.00001 -0.00038 0.00159 0.00121 -3.14118 D3 3.14054 0.00003 -0.00026 0.00149 0.00123 -3.14142 D4 -0.00109 0.00002 -0.00025 0.00139 0.00115 0.00005 D5 0.00000 0.00000 -0.00008 0.00036 0.00028 0.00028 D6 3.14149 0.00000 -0.00004 0.00029 0.00025 -3.14144 D7 -3.14155 0.00000 -0.00009 0.00045 0.00035 -3.14120 D8 -0.00006 0.00000 -0.00005 0.00037 0.00033 0.00027 D9 -0.00012 0.00001 0.00042 -0.00259 -0.00217 -0.00229 D10 -3.14149 0.00000 0.00034 -0.00245 -0.00211 3.13959 D11 3.14158 0.00000 0.00037 -0.00251 -0.00214 3.13944 D12 0.00020 -0.00001 0.00029 -0.00236 -0.00207 -0.00187 Item Value Threshold Converged? Maximum Force 0.108796 0.000450 NO RMS Force 0.022360 0.000300 NO Maximum Displacement 0.443703 0.001800 NO RMS Displacement 0.151465 0.001200 NO Predicted change in Energy=-1.244582D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.591044 -0.090600 -0.000292 2 1 0 -3.351910 -1.146759 -0.000071 3 1 0 -4.653628 0.113376 -0.000620 4 6 0 -2.656126 0.864724 0.000202 5 6 0 -1.208333 0.658098 0.000455 6 6 0 -0.586810 -0.527623 -0.000074 7 1 0 -1.129691 -1.472717 0.001345 8 1 0 0.481337 -0.652611 -0.001653 9 1 0 -0.640864 1.598079 0.001018 10 1 0 -2.940033 1.916995 0.000345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082893 0.000000 3 H 1.081985 1.811743 0.000000 4 C 1.336681 2.128422 2.134137 0.000000 5 C 2.497571 2.802219 3.488092 1.462464 0.000000 6 C 3.035854 2.833568 4.117024 2.494133 1.338741 7 H 2.822854 2.245998 3.864431 2.791709 2.132266 8 H 4.110979 3.864967 5.191783 3.485110 2.138446 9 H 3.399294 3.857967 4.278624 2.144549 1.097991 10 H 2.110511 3.091316 2.487861 1.089898 2.140935 6 7 8 9 10 6 C 0.000000 7 H 1.089919 0.000000 8 H 1.075437 1.807760 0.000000 9 H 2.126390 3.109460 2.514945 0.000000 10 H 3.393202 3.842849 4.278861 2.321182 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517627 -0.506930 -0.000144 2 1 0 -1.129084 -1.517718 0.000334 3 1 0 -2.598500 -0.457892 -0.000428 4 6 0 -0.729820 0.572921 0.000014 5 6 0 0.732638 0.576661 0.000188 6 6 0 1.518228 -0.507349 -0.000086 7 1 0 1.116911 -1.520693 0.001631 8 1 0 2.593246 -0.477419 -0.001730 9 1 0 1.159023 1.588482 0.000452 10 1 0 -1.162110 1.573422 -0.000094 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8652888 5.8109051 4.5451097 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6596952989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year 3\Computational - TS\Exercise 1\cisButadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000084 -0.000020 -0.005890 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.472049361973E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002632113 -0.000538020 0.000028890 2 1 -0.001248797 0.000498365 -0.000015383 3 1 0.001514252 -0.000043708 -0.000005508 4 6 -0.005234673 -0.001555323 0.000034884 5 6 0.007176401 -0.003209106 -0.000008384 6 6 -0.007988101 0.000708345 0.000040146 7 1 0.002661172 0.002948001 -0.000061142 8 1 0.001345825 0.000989761 0.000037818 9 1 0.001506309 -0.002504388 -0.000044481 10 1 -0.002364502 0.002706074 -0.000006839 ------------------------------------------------------------------- Cartesian Forces: Max 0.007988101 RMS 0.002628567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005963324 RMS 0.002069612 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.04D-02 DEPred=-1.24D-02 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 8.4853D-01 6.9857D-01 Trust test= 8.37D-01 RLast= 2.33D-01 DXMaxT set to 6.99D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01538 Eigenvalues --- 0.02681 0.02681 0.13120 0.16000 0.16000 Eigenvalues --- 0.16012 0.16107 0.16394 0.21662 0.25329 Eigenvalues --- 0.29527 0.37045 0.37225 0.37230 0.37406 Eigenvalues --- 0.38228 0.48745 0.54637 0.86974 RFO step: Lambda=-4.35251596D-04 EMin= 2.36823962D-03 Quartic linear search produced a step of -0.06148. Iteration 1 RMS(Cart)= 0.01567219 RMS(Int)= 0.00013733 Iteration 2 RMS(Cart)= 0.00015210 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04637 -0.00076 -0.00053 -0.00152 -0.00205 2.04432 R2 2.04466 -0.00150 -0.00028 -0.00367 -0.00395 2.04071 R3 2.52596 -0.00197 -0.00039 -0.00194 -0.00233 2.52363 R4 2.76366 0.00481 -0.00234 0.02181 0.01947 2.78312 R5 2.05961 0.00323 -0.00088 0.00822 0.00734 2.06695 R6 2.52985 -0.00596 -0.00698 -0.00209 -0.00907 2.52078 R7 2.07490 -0.00137 -0.00136 -0.00262 -0.00398 2.07092 R8 2.05965 -0.00388 -0.00107 -0.00870 -0.00977 2.04987 R9 2.03228 0.00122 -0.00395 0.00316 -0.00080 2.03148 A1 1.98312 -0.00059 0.00258 -0.00401 -0.00143 1.98169 A2 2.14433 0.00168 -0.00151 0.01085 0.00933 2.15366 A3 2.15574 -0.00109 -0.00107 -0.00684 -0.00790 2.14784 A4 2.20364 -0.00283 -0.00678 -0.00768 -0.01446 2.18918 A5 2.10346 -0.00021 0.00256 -0.00593 -0.00337 2.10009 A6 1.97609 0.00304 0.00422 0.01362 0.01783 1.99392 A7 2.19535 -0.00140 -0.00394 -0.00172 -0.00566 2.18969 A8 1.97217 0.00338 0.00371 0.01614 0.01985 1.99203 A9 2.11566 -0.00198 0.00023 -0.01442 -0.01419 2.10147 A10 2.13739 0.00192 -0.00217 0.01246 0.01029 2.14768 A11 2.17008 -0.00212 -0.00155 -0.01232 -0.01388 2.15620 A12 1.97571 0.00020 0.00372 -0.00014 0.00358 1.97929 D1 0.00054 -0.00001 -0.00008 -0.00058 -0.00066 -0.00012 D2 -3.14118 -0.00001 -0.00007 -0.00071 -0.00078 3.14123 D3 -3.14142 0.00001 -0.00008 0.00006 -0.00002 -3.14144 D4 0.00005 0.00000 -0.00007 -0.00007 -0.00014 -0.00009 D5 0.00028 0.00000 -0.00002 -0.00113 -0.00115 -0.00087 D6 -3.14144 0.00000 -0.00002 -0.00026 -0.00027 3.14147 D7 -3.14120 0.00000 -0.00002 -0.00101 -0.00104 3.14095 D8 0.00027 0.00000 -0.00002 -0.00014 -0.00016 0.00011 D9 -0.00229 0.00005 0.00013 0.02008 0.02021 0.01792 D10 3.13959 0.00004 0.00013 0.01524 0.01537 -3.12823 D11 3.13944 0.00005 0.00013 0.01915 0.01928 -3.12447 D12 -0.00187 0.00003 0.00013 0.01430 0.01443 0.01256 Item Value Threshold Converged? Maximum Force 0.005963 0.000450 NO RMS Force 0.002070 0.000300 NO Maximum Displacement 0.046424 0.001800 NO RMS Displacement 0.015664 0.001200 NO Predicted change in Energy=-2.382475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.584984 -0.092743 0.001889 2 1 0 -3.344224 -1.147418 0.002652 3 1 0 -4.646163 0.107448 0.002541 4 6 0 -2.661582 0.872007 0.000009 5 6 0 -1.204299 0.659029 -0.001147 6 6 0 -0.595687 -0.527980 0.000467 7 1 0 -1.134686 -1.469235 -0.013451 8 1 0 0.472578 -0.647747 0.011521 9 1 0 -0.616298 1.583806 -0.002790 10 1 0 -2.961757 1.923794 -0.001036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081806 0.000000 3 H 1.079897 1.808240 0.000000 4 C 1.335446 2.131685 2.126762 0.000000 5 C 2.496564 2.800454 3.485783 1.472765 0.000000 6 C 3.020816 2.817475 4.100016 2.495574 1.333942 7 H 2.810503 2.232909 3.849241 2.795176 2.129438 8 H 4.095355 3.849380 5.174158 3.483209 2.125968 9 H 3.409390 3.860207 4.291792 2.165607 1.095884 10 H 2.110649 3.094937 2.477166 1.093783 2.165245 6 7 8 9 10 6 C 0.000000 7 H 1.084747 0.000000 8 H 1.075014 1.805205 0.000000 9 H 2.111889 3.096757 2.483079 0.000000 10 H 3.407269 3.853698 4.290412 2.369973 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510264 -0.509679 0.001018 2 1 0 -1.119886 -1.518594 0.001454 3 1 0 -2.589221 -0.464656 0.001385 4 6 0 -0.735683 0.578182 -0.000173 5 6 0 0.737081 0.577643 -0.000914 6 6 0 1.510553 -0.509160 0.000447 7 1 0 1.112970 -1.518316 -0.014020 8 1 0 2.584918 -0.473584 0.011820 9 1 0 1.185535 1.577567 -0.001998 10 1 0 -1.184437 1.575669 -0.000913 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7690057 5.8357914 4.5557345 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6748697362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year 3\Computational - TS\Exercise 1\cisButadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469777754252E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001629956 -0.000287898 -0.000012644 2 1 -0.000702402 0.000263531 0.000006289 3 1 -0.000065112 -0.000236770 0.000034533 4 6 0.002492026 -0.000617402 -0.000377776 5 6 -0.002734342 0.002880444 0.000140955 6 6 -0.003994728 -0.002565990 -0.000434988 7 1 0.001385774 0.000837806 0.000495378 8 1 0.002282422 -0.000139607 -0.000213505 9 1 -0.000427950 -0.000486106 0.000335447 10 1 0.000134355 0.000351993 0.000026310 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994728 RMS 0.001383714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003528548 RMS 0.000912528 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 Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.27D-04 DEPred=-2.38D-04 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-02 DXNew= 1.1749D+00 1.7773D-01 Trust test= 9.53D-01 RLast= 5.92D-02 DXMaxT set to 6.99D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00258 0.01526 Eigenvalues --- 0.02681 0.02682 0.12380 0.13283 0.16000 Eigenvalues --- 0.16012 0.16077 0.16346 0.21634 0.25145 Eigenvalues --- 0.34597 0.36941 0.37068 0.37230 0.38024 Eigenvalues --- 0.40474 0.49460 0.54399 0.87142 RFO step: Lambda=-2.10995137D-04 EMin= 2.36668892D-03 Quartic linear search produced a step of -0.08540. Iteration 1 RMS(Cart)= 0.04193293 RMS(Int)= 0.00214533 Iteration 2 RMS(Cart)= 0.00222688 RMS(Int)= 0.00019277 Iteration 3 RMS(Cart)= 0.00000723 RMS(Int)= 0.00019269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04432 -0.00041 0.00018 -0.00179 -0.00161 2.04271 R2 2.04071 0.00002 0.00034 -0.00186 -0.00153 2.03918 R3 2.52363 -0.00041 0.00020 -0.00207 -0.00187 2.52176 R4 2.78312 -0.00353 -0.00166 -0.00099 -0.00266 2.78047 R5 2.06695 0.00030 -0.00063 0.00532 0.00470 2.07165 R6 2.52078 0.00151 0.00077 -0.00102 -0.00025 2.52054 R7 2.07092 -0.00064 0.00034 -0.00301 -0.00267 2.06825 R8 2.04987 -0.00142 0.00083 -0.00831 -0.00747 2.04240 R9 2.03148 0.00228 0.00007 0.00623 0.00630 2.03778 A1 1.98169 -0.00059 0.00012 -0.00600 -0.00588 1.97581 A2 2.15366 0.00069 -0.00080 0.01011 0.00931 2.16297 A3 2.14784 -0.00009 0.00067 -0.00411 -0.00344 2.14441 A4 2.18918 -0.00068 0.00123 -0.00591 -0.00467 2.18451 A5 2.10009 0.00057 0.00029 -0.00075 -0.00047 2.09962 A6 1.99392 0.00010 -0.00152 0.00666 0.00514 1.99905 A7 2.18969 -0.00062 0.00048 -0.00335 -0.00286 2.18683 A8 1.99203 0.00021 -0.00170 0.00935 0.00766 1.99968 A9 2.10147 0.00041 0.00121 -0.00601 -0.00479 2.09667 A10 2.14768 0.00116 -0.00088 0.01352 0.01200 2.15969 A11 2.15620 -0.00069 0.00119 -0.01057 -0.01002 2.14618 A12 1.97929 -0.00046 -0.00031 -0.00271 -0.00365 1.97564 D1 -0.00012 -0.00002 0.00006 -0.00139 -0.00133 -0.00145 D2 3.14123 0.00003 0.00007 0.00107 0.00113 -3.14083 D3 -3.14144 -0.00005 0.00000 -0.00221 -0.00221 3.13954 D4 -0.00009 -0.00001 0.00001 0.00024 0.00025 0.00016 D5 -0.00087 0.00003 0.00010 0.00353 0.00363 0.00276 D6 3.14147 0.00002 0.00002 0.00130 0.00132 -3.14040 D7 3.14095 -0.00001 0.00009 0.00120 0.00130 -3.14094 D8 0.00011 -0.00002 0.00001 -0.00102 -0.00101 -0.00090 D9 0.01792 -0.00041 -0.00173 -0.13696 -0.13867 -0.12075 D10 -3.12823 -0.00020 -0.00131 -0.06629 -0.06761 3.08734 D11 -3.12447 -0.00040 -0.00165 -0.13460 -0.13624 3.02248 D12 0.01256 -0.00020 -0.00123 -0.06393 -0.06518 -0.05261 Item Value Threshold Converged? Maximum Force 0.003529 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.182195 0.001800 NO RMS Displacement 0.041882 0.001200 NO Predicted change in Energy=-1.114973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.581371 -0.092887 -0.011747 2 1 0 -3.347061 -1.148073 -0.023613 3 1 0 -4.641744 0.107217 -0.010723 4 6 0 -2.661916 0.874177 0.001107 5 6 0 -1.206305 0.659487 0.002894 6 6 0 -0.602690 -0.529842 -0.011065 7 1 0 -1.126964 -1.470272 0.082962 8 1 0 0.468596 -0.643657 -0.058222 9 1 0 -0.610822 1.577696 0.015515 10 1 0 -2.966824 1.927116 0.013548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080953 0.000000 3 H 1.079090 1.803365 0.000000 4 C 1.334457 2.135306 2.123226 0.000000 5 C 2.491428 2.801930 3.479573 1.471359 0.000000 6 C 3.010560 2.813173 4.088986 2.492355 1.333810 7 H 2.816074 2.245885 3.853690 2.803430 2.132740 8 H 4.087510 3.849009 5.165428 3.479576 2.123020 9 H 3.408188 3.862428 4.290842 2.168440 1.094471 10 H 2.111568 3.098830 2.473455 1.096268 2.169429 6 7 8 9 10 6 C 0.000000 7 H 1.080793 0.000000 8 H 1.078346 1.802509 0.000000 9 H 2.107721 3.092096 2.470827 0.000000 10 H 3.409747 3.864213 4.291402 2.381772 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505070 -0.511181 -0.006108 2 1 0 -1.119737 -1.521092 -0.013843 3 1 0 -2.583273 -0.467475 -0.004992 4 6 0 -0.736093 0.579407 0.001982 5 6 0 0.735266 0.578783 0.003396 6 6 0 1.505490 -0.510121 -0.006200 7 1 0 1.123640 -1.516418 0.092140 8 1 0 2.581924 -0.467064 -0.053813 9 1 0 1.190827 1.573902 0.011733 10 1 0 -1.190944 1.576825 0.010362 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7128224 5.8613856 4.5696225 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6998146736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year 3\Computational - TS\Exercise 1\cisButadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000009 -0.000400 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.473321712117E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138933 -0.000648389 -0.000018038 2 1 0.000025941 0.000148170 -0.000007526 3 1 -0.000829337 -0.000128711 -0.000189115 4 6 0.002675728 0.000951512 0.001994515 5 6 -0.002827008 0.002329681 -0.001027054 6 6 -0.000001609 -0.001604677 0.005059798 7 1 -0.000219345 -0.000371154 -0.003733874 8 1 0.001134415 -0.000316579 0.000234045 9 1 -0.000574956 0.000477498 -0.002166894 10 1 0.000755105 -0.000837352 -0.000145858 ------------------------------------------------------------------- Cartesian Forces: Max 0.005059798 RMS 0.001612584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003289910 RMS 0.001095420 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 6 5 DE= 3.54D-04 DEPred=-1.11D-04 R=-3.18D+00 Trust test=-3.18D+00 RLast= 2.17D-01 DXMaxT set to 3.49D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81275. Iteration 1 RMS(Cart)= 0.03388087 RMS(Int)= 0.00141734 Iteration 2 RMS(Cart)= 0.00147125 RMS(Int)= 0.00002944 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00002931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04271 -0.00014 0.00131 0.00000 0.00131 2.04402 R2 2.03918 0.00079 0.00124 0.00000 0.00124 2.04042 R3 2.52176 0.00111 0.00152 0.00000 0.00152 2.52328 R4 2.78047 -0.00254 0.00216 0.00000 0.00216 2.78262 R5 2.07165 -0.00102 -0.00382 0.00000 -0.00382 2.06783 R6 2.52054 0.00244 0.00020 0.00000 0.00020 2.52074 R7 2.06825 0.00006 0.00217 0.00000 0.00217 2.07042 R8 2.04240 0.00010 0.00607 0.00000 0.00607 2.04848 R9 2.03778 0.00115 -0.00512 0.00000 -0.00512 2.03266 A1 1.97581 -0.00015 0.00478 0.00000 0.00478 1.98059 A2 2.16297 -0.00027 -0.00757 0.00000 -0.00757 2.15540 A3 2.14441 0.00042 0.00279 0.00000 0.00279 2.14720 A4 2.18451 0.00030 0.00380 0.00000 0.00380 2.18830 A5 2.09962 0.00036 0.00038 0.00000 0.00038 2.10000 A6 1.99905 -0.00066 -0.00417 0.00000 -0.00417 1.99488 A7 2.18683 -0.00010 0.00233 0.00000 0.00233 2.18916 A8 1.99968 -0.00071 -0.00622 0.00000 -0.00622 1.99346 A9 2.09667 0.00081 0.00390 0.00000 0.00390 2.10057 A10 2.15969 0.00026 -0.00976 0.00000 -0.00966 2.15003 A11 2.14618 0.00015 0.00814 0.00000 0.00824 2.15442 A12 1.97564 -0.00026 0.00297 0.00000 0.00307 1.97870 D1 -0.00145 0.00012 0.00108 0.00000 0.00108 -0.00037 D2 -3.14083 -0.00013 -0.00092 0.00000 -0.00092 3.14144 D3 3.13954 0.00028 0.00180 0.00000 0.00180 3.14134 D4 0.00016 0.00003 -0.00020 0.00000 -0.00020 -0.00004 D5 0.00276 -0.00007 -0.00295 0.00000 -0.00295 -0.00020 D6 -3.14040 -0.00026 -0.00107 0.00000 -0.00107 -3.14147 D7 -3.14094 0.00017 -0.00105 0.00000 -0.00105 3.14119 D8 -0.00090 -0.00002 0.00082 0.00000 0.00082 -0.00008 D9 -0.12075 0.00309 0.11270 0.00000 0.11270 -0.00804 D10 3.08734 0.00013 0.05495 0.00000 0.05495 -3.14089 D11 3.02248 0.00329 0.11073 0.00000 0.11073 3.13321 D12 -0.05261 0.00033 0.05297 0.00000 0.05297 0.00036 Item Value Threshold Converged? Maximum Force 0.003290 0.000450 NO RMS Force 0.001095 0.000300 NO Maximum Displacement 0.147793 0.001800 NO RMS Displacement 0.034012 0.001200 NO Predicted change in Energy=-1.803077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.584221 -0.092818 -0.000693 2 1 0 -3.344612 -1.147590 -0.002340 3 1 0 -4.645260 0.107298 0.000049 4 6 0 -2.661610 0.872433 0.000215 5 6 0 -1.204626 0.659220 -0.000412 6 6 0 -0.596886 -0.528208 -0.001763 7 1 0 -1.134077 -1.469724 0.004753 8 1 0 0.472184 -0.646902 -0.001557 9 1 0 -0.615267 1.582820 0.000658 10 1 0 -2.962725 1.924433 0.001745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081647 0.000000 3 H 1.079746 1.807328 0.000000 4 C 1.335261 2.132367 2.126100 0.000000 5 C 2.495603 2.800733 3.484621 1.472502 0.000000 6 C 3.018897 2.816671 4.097951 2.494971 1.333917 7 H 2.810535 2.233895 3.849081 2.796261 2.130119 8 H 4.094073 3.849496 5.172722 3.482677 2.125476 9 H 3.409172 3.860631 4.291621 2.166141 1.095619 10 H 2.110821 3.095672 2.476471 1.094248 2.166029 6 7 8 9 10 6 C 0.000000 7 H 1.084007 0.000000 8 H 1.075638 1.804757 0.000000 9 H 2.111109 3.096321 2.480769 0.000000 10 H 3.407735 3.855421 4.290732 2.372185 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509278 -0.509917 -0.000332 2 1 0 -1.119863 -1.519033 -0.001454 3 1 0 -2.588094 -0.465121 0.000185 4 6 0 -0.735726 0.578448 0.000237 5 6 0 0.736775 0.577870 -0.000109 6 6 0 1.509619 -0.509350 -0.000828 7 1 0 1.114019 -1.518569 0.006064 8 1 0 2.584623 -0.472419 -0.000434 9 1 0 1.186582 1.576897 0.000599 10 1 0 -1.185603 1.575940 0.001235 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7588326 5.8408070 4.5582739 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6798748871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year 3\Computational - TS\Exercise 1\cisButadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000051 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000010 0.000349 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469577423762E-01 A.U. after 9 cycles NFock= 8 Conv=0.32D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001298258 -0.000350604 -0.000011934 2 1 -0.000566541 0.000242506 0.000004024 3 1 -0.000207879 -0.000217318 -0.000007831 4 6 0.002521378 -0.000322735 0.000065532 5 6 -0.002708285 0.002748237 -0.000084911 6 6 -0.003324817 -0.002396419 0.000647628 7 1 0.001142815 0.000654080 -0.000329649 8 1 0.002054134 -0.000172166 -0.000141687 9 1 -0.000459184 -0.000313779 -0.000137124 10 1 0.000250122 0.000128197 -0.000004048 ------------------------------------------------------------------- Cartesian Forces: Max 0.003324817 RMS 0.001256648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003335877 RMS 0.000833228 Search for a local minimum. Step number 7 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 2 3 4 6 5 7 ITU= 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00237 0.00237 0.01507 0.02435 Eigenvalues --- 0.02681 0.02741 0.09663 0.13216 0.16001 Eigenvalues --- 0.16016 0.16079 0.16320 0.21646 0.25187 Eigenvalues --- 0.32468 0.36887 0.37072 0.37230 0.38003 Eigenvalues --- 0.40200 0.46662 0.54386 0.85377 RFO step: Lambda=-1.47527806D-04 EMin= 2.12550836D-03 Quartic linear search produced a step of 0.00020. Iteration 1 RMS(Cart)= 0.02111436 RMS(Int)= 0.00105006 Iteration 2 RMS(Cart)= 0.00098873 RMS(Int)= 0.00046913 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00046913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04402 -0.00036 0.00000 -0.00198 -0.00198 2.04204 R2 2.04042 0.00016 0.00000 -0.00082 -0.00082 2.03960 R3 2.52328 -0.00013 0.00000 -0.00167 -0.00167 2.52161 R4 2.78262 -0.00334 0.00000 -0.01121 -0.01121 2.77141 R5 2.06783 0.00005 0.00000 0.00436 0.00436 2.07219 R6 2.52074 0.00165 0.00000 0.00406 0.00406 2.52480 R7 2.07042 -0.00051 0.00000 -0.00309 -0.00309 2.06733 R8 2.04848 -0.00114 0.00000 -0.00862 -0.00862 2.03986 R9 2.03266 0.00206 0.00000 0.00958 0.00958 2.04224 A1 1.98059 -0.00051 0.00000 -0.00854 -0.00854 1.97205 A2 2.15540 0.00051 0.00000 0.01120 0.01120 2.16660 A3 2.14720 0.00000 0.00000 -0.00266 -0.00266 2.14454 A4 2.18830 -0.00049 0.00000 -0.00294 -0.00294 2.18537 A5 2.10000 0.00053 0.00000 0.00079 0.00079 2.10079 A6 1.99488 -0.00004 0.00000 0.00215 0.00215 1.99703 A7 2.18916 -0.00052 0.00000 -0.00281 -0.00285 2.18630 A8 1.99346 0.00003 0.00000 0.00529 0.00525 1.99871 A9 2.10057 0.00048 0.00000 -0.00248 -0.00252 2.09805 A10 2.15003 0.00095 0.00000 0.01636 0.01481 2.16484 A11 2.15442 -0.00053 0.00000 -0.01022 -0.01177 2.14265 A12 1.97870 -0.00042 0.00000 -0.00540 -0.00696 1.97175 D1 -0.00037 0.00001 0.00000 -0.00039 -0.00039 -0.00076 D2 3.14144 0.00000 0.00000 0.00040 0.00040 -3.14135 D3 3.14134 0.00001 0.00000 -0.00078 -0.00078 3.14056 D4 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D5 -0.00020 0.00001 0.00000 0.00841 0.00842 0.00823 D6 -3.14147 -0.00003 0.00000 -0.00927 -0.00928 3.13243 D7 3.14119 0.00002 0.00000 0.00766 0.00768 -3.13432 D8 -0.00008 -0.00002 0.00000 -0.01001 -0.01003 -0.01011 D9 -0.00804 0.00025 -0.00001 0.01390 0.01385 0.00581 D10 -3.14089 -0.00014 0.00000 -0.09714 -0.09706 3.04523 D11 3.13321 0.00030 -0.00001 0.03258 0.03250 -3.11748 D12 0.00036 -0.00010 0.00000 -0.07846 -0.07842 -0.07806 Item Value Threshold Converged? Maximum Force 0.003336 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.088333 0.001800 NO RMS Displacement 0.021297 0.001200 NO Predicted change in Energy=-7.497893D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.579138 -0.093054 -0.002643 2 1 0 -3.348965 -1.148814 0.006855 3 1 0 -4.639654 0.107088 -0.015310 4 6 0 -2.659594 0.873893 0.001017 5 6 0 -1.208675 0.660999 0.019195 6 6 0 -0.603830 -0.530299 0.025663 7 1 0 -1.127764 -1.473980 0.012873 8 1 0 0.468523 -0.642194 -0.048301 9 1 0 -0.614885 1.579766 0.010342 10 1 0 -2.963120 1.927557 -0.009035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080601 0.000000 3 H 1.079311 1.801016 0.000000 4 C 1.334377 2.136963 2.123416 0.000000 5 C 2.487603 2.802930 3.475576 1.466567 0.000000 6 C 3.007398 2.814015 4.086052 2.489684 1.336065 7 H 2.813615 2.244884 3.851486 2.803418 2.136521 8 H 4.084997 3.851353 5.162944 3.476502 2.125055 9 H 3.403717 3.862687 4.285815 2.163141 1.093982 10 H 2.112437 3.100514 2.474857 1.096556 2.164034 6 7 8 9 10 6 C 0.000000 7 H 1.079447 0.000000 8 H 1.080709 1.801039 0.000000 9 H 2.110149 3.096517 2.472715 0.000000 10 H 3.407125 3.865160 4.287346 2.373929 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502954 -0.511322 -0.001773 2 1 0 -1.121445 -1.522308 0.005767 3 1 0 -2.581363 -0.467750 -0.008665 4 6 0 -0.734014 0.579226 -0.002326 5 6 0 0.732517 0.579890 0.007994 6 6 0 1.504419 -0.510628 0.010417 7 1 0 1.123430 -1.520549 -0.000245 8 1 0 2.581224 -0.465178 -0.069321 9 1 0 1.186129 1.575332 -0.003376 10 1 0 -1.187790 1.577456 -0.010033 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6823236 5.8774004 4.5773564 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7179729422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year 3\Computational - TS\Exercise 1\cisButadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000003 -0.000430 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.472388518997E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001044046 -0.000684933 -0.000041769 2 1 0.000375594 0.000099917 0.000084463 3 1 -0.000788530 0.000008584 -0.000145772 4 6 -0.000123210 0.001527598 0.001792325 5 6 0.001292404 -0.001105422 -0.000340458 6 6 0.000210561 0.001022473 -0.007052233 7 1 -0.000481945 -0.000333817 0.001936941 8 1 0.000256885 -0.000104175 0.003609618 9 1 -0.000015805 0.000431965 0.000229097 10 1 0.000318092 -0.000862190 -0.000072212 ------------------------------------------------------------------- Cartesian Forces: Max 0.007052233 RMS 0.001633463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003571798 RMS 0.001009937 Search for a local minimum. Step number 8 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 2 3 4 6 5 8 7 DE= 2.81D-04 DEPred=-7.50D-05 R=-3.75D+00 Trust test=-3.75D+00 RLast= 1.35D-01 DXMaxT set to 1.75D-01 ITU= -1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82792. Iteration 1 RMS(Cart)= 0.01773479 RMS(Int)= 0.00064627 Iteration 2 RMS(Cart)= 0.00066642 RMS(Int)= 0.00006670 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00006670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04204 -0.00002 0.00164 0.00000 0.00164 2.04368 R2 2.03960 0.00078 0.00068 0.00000 0.00068 2.04028 R3 2.52161 0.00142 0.00138 0.00000 0.00138 2.52299 R4 2.77141 0.00124 0.00928 0.00000 0.00928 2.78070 R5 2.07219 -0.00092 -0.00361 0.00000 -0.00361 2.06858 R6 2.52480 -0.00054 -0.00336 0.00000 -0.00336 2.52144 R7 2.06733 0.00035 0.00256 0.00000 0.00256 2.06989 R8 2.03986 0.00050 0.00713 0.00000 0.00713 2.04699 R9 2.04224 0.00002 -0.00793 0.00000 -0.00793 2.03431 A1 1.97205 0.00017 0.00707 0.00000 0.00707 1.97912 A2 2.16660 -0.00062 -0.00927 0.00000 -0.00927 2.15733 A3 2.14454 0.00045 0.00220 0.00000 0.00220 2.14674 A4 2.18537 0.00044 0.00243 0.00000 0.00243 2.18780 A5 2.10079 -0.00015 -0.00065 0.00000 -0.00065 2.10013 A6 1.99703 -0.00029 -0.00178 0.00000 -0.00178 1.99525 A7 2.18630 0.00015 0.00236 0.00000 0.00237 2.18867 A8 1.99871 -0.00031 -0.00434 0.00000 -0.00434 1.99437 A9 2.09805 0.00018 0.00209 0.00000 0.00210 2.10014 A10 2.16484 -0.00037 -0.01226 0.00000 -0.01204 2.15280 A11 2.14265 0.00063 0.00974 0.00000 0.00996 2.15262 A12 1.97175 0.00011 0.00576 0.00000 0.00598 1.97773 D1 -0.00076 0.00014 0.00032 0.00000 0.00032 -0.00044 D2 -3.14135 0.00000 -0.00033 0.00000 -0.00033 3.14151 D3 3.14056 0.00019 0.00064 0.00000 0.00064 3.14120 D4 -0.00003 0.00005 -0.00001 0.00000 -0.00001 -0.00004 D5 0.00823 -0.00049 -0.00697 0.00000 -0.00698 0.00125 D6 3.13243 0.00042 0.00769 0.00000 0.00769 3.14012 D7 -3.13432 -0.00035 -0.00636 0.00000 -0.00636 -3.14067 D8 -0.01011 0.00055 0.00830 0.00000 0.00831 -0.00180 D9 0.00581 -0.00117 -0.01147 0.00000 -0.01147 -0.00566 D10 3.04523 0.00357 0.08036 0.00000 0.08036 3.12559 D11 -3.11748 -0.00212 -0.02691 0.00000 -0.02690 3.13880 D12 -0.07806 0.00262 0.06493 0.00000 0.06493 -0.01313 Item Value Threshold Converged? Maximum Force 0.003572 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.073301 0.001800 NO RMS Displacement 0.017664 0.001200 NO Predicted change in Energy=-1.273812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.583414 -0.092821 -0.001027 2 1 0 -3.345434 -1.147779 -0.000750 3 1 0 -4.644371 0.107322 -0.002576 4 6 0 -2.661314 0.872708 0.000352 5 6 0 -1.205361 0.659518 0.002949 6 6 0 -0.598129 -0.528586 0.002936 7 1 0 -1.132884 -1.470603 0.006089 8 1 0 0.471877 -0.646095 -0.009512 9 1 0 -0.615233 1.582292 0.002291 10 1 0 -2.962838 1.925006 -0.000096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081467 0.000000 3 H 1.079671 1.806244 0.000000 4 C 1.335109 2.133164 2.125639 0.000000 5 C 2.494226 2.801115 3.483064 1.471481 0.000000 6 C 3.016924 2.816221 4.095910 2.494065 1.334287 7 H 2.811304 2.235988 3.849735 2.797720 2.131356 8 H 4.092868 3.850147 5.171429 3.481916 2.125537 9 H 3.408242 3.860997 4.290630 2.165631 1.095338 10 H 2.111099 3.096512 2.476193 1.094645 2.165685 6 7 8 9 10 6 C 0.000000 7 H 1.083222 0.000000 8 H 1.076511 1.804249 0.000000 9 H 2.110948 3.096474 2.479447 0.000000 10 H 3.407634 3.857321 4.290444 2.372489 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508208 -0.510178 -0.000573 2 1 0 -1.120136 -1.519618 -0.000200 3 1 0 -2.586958 -0.465603 -0.001320 4 6 0 -0.735464 0.578575 -0.000203 5 6 0 0.736016 0.578225 0.001275 6 6 0 1.508716 -0.509550 0.001097 7 1 0 1.115846 -1.519009 0.004939 8 1 0 2.584456 -0.471056 -0.012183 9 1 0 1.186461 1.576655 -0.000113 10 1 0 -1.186028 1.576192 -0.000696 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7462113 5.8469352 4.5614086 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6860088052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year 3\Computational - TS\Exercise 1\cisButadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000085 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000003 0.000345 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469450514150E-01 A.U. after 8 cycles NFock= 7 Conv=0.92D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000896467 -0.000407928 -0.000013608 2 1 -0.000404121 0.000220199 0.000016216 3 1 -0.000307413 -0.000178482 -0.000030263 4 6 0.002078799 -0.000011328 0.000365988 5 6 -0.002022794 0.002057894 -0.000139015 6 6 -0.002676821 -0.001806115 -0.000660408 7 1 0.000858234 0.000508849 0.000062761 8 1 0.001700025 -0.000152342 0.000485915 9 1 -0.000383897 -0.000187901 -0.000070747 10 1 0.000261521 -0.000042845 -0.000016839 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676821 RMS 0.000989640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002560077 RMS 0.000653704 Search for a local minimum. Step number 9 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 2 3 4 6 5 8 7 9 ITU= 0 -1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.01239 0.01568 0.02680 Eigenvalues --- 0.02689 0.03811 0.07449 0.13243 0.16002 Eigenvalues --- 0.16033 0.16095 0.16303 0.21648 0.25150 Eigenvalues --- 0.29938 0.36914 0.37122 0.37231 0.37890 Eigenvalues --- 0.38947 0.45121 0.54695 0.85115 RFO step: Lambda=-2.00922230D-04 EMin= 2.36217926D-03 Quartic linear search produced a step of 0.00016. Iteration 1 RMS(Cart)= 0.01871724 RMS(Int)= 0.00046233 Iteration 2 RMS(Cart)= 0.00045425 RMS(Int)= 0.00004929 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00004929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04368 -0.00030 0.00000 -0.00382 -0.00382 2.03986 R2 2.04028 0.00027 0.00000 -0.00084 -0.00084 2.03944 R3 2.52299 0.00014 0.00000 -0.00198 -0.00198 2.52101 R4 2.78070 -0.00256 0.00000 -0.02247 -0.02247 2.75823 R5 2.06858 -0.00011 0.00000 0.00601 0.00601 2.07459 R6 2.52144 0.00124 0.00000 0.00905 0.00905 2.53049 R7 2.06989 -0.00037 0.00000 -0.00614 -0.00614 2.06375 R8 2.04699 -0.00087 0.00000 -0.01541 -0.01541 2.03158 R9 2.03431 0.00170 0.00000 0.01473 0.01473 2.04904 A1 1.97912 -0.00039 0.00000 -0.01406 -0.01406 1.96506 A2 2.15733 0.00031 0.00000 0.01847 0.01847 2.17579 A3 2.14674 0.00008 0.00000 -0.00441 -0.00441 2.14233 A4 2.18780 -0.00033 0.00000 -0.00705 -0.00705 2.18075 A5 2.10013 0.00041 0.00000 0.00301 0.00301 2.10314 A6 1.99525 -0.00008 0.00000 0.00404 0.00404 1.99929 A7 2.18867 -0.00041 0.00000 -0.00603 -0.00610 2.18257 A8 1.99437 -0.00002 0.00000 0.00906 0.00899 2.00336 A9 2.10014 0.00044 0.00000 -0.00298 -0.00305 2.09709 A10 2.15280 0.00070 0.00000 0.02733 0.02720 2.18000 A11 2.15262 -0.00038 0.00000 -0.01862 -0.01876 2.13386 A12 1.97773 -0.00032 0.00000 -0.00846 -0.00859 1.96914 D1 -0.00044 0.00003 0.00000 0.00107 0.00107 0.00063 D2 3.14151 0.00000 0.00000 -0.00015 -0.00015 3.14136 D3 3.14120 0.00004 0.00000 0.00102 0.00102 -3.14096 D4 -0.00004 0.00001 0.00000 -0.00020 -0.00020 -0.00024 D5 0.00125 -0.00007 0.00000 -0.01207 -0.01211 -0.01086 D6 3.14012 0.00005 0.00000 0.01038 0.01041 -3.13265 D7 -3.14067 -0.00004 0.00000 -0.01092 -0.01095 3.13156 D8 -0.00180 0.00008 0.00000 0.01153 0.01157 0.00977 D9 -0.00566 0.00001 0.00000 0.03003 0.03000 0.02433 D10 3.12559 0.00049 0.00000 0.06282 0.06278 -3.09482 D11 3.13880 -0.00012 0.00000 0.00630 0.00633 -3.13805 D12 -0.01313 0.00037 0.00000 0.03909 0.03912 0.02598 Item Value Threshold Converged? Maximum Force 0.002560 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.070559 0.001800 NO RMS Displacement 0.018847 0.001200 NO Predicted change in Energy=-1.015774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.573125 -0.093387 0.002389 2 1 0 -3.348884 -1.149278 -0.001349 3 1 0 -4.633913 0.105117 0.009518 4 6 0 -2.657436 0.876781 -0.001251 5 6 0 -1.213531 0.663622 -0.011582 6 6 0 -0.612754 -0.533112 -0.006899 7 1 0 -1.124625 -1.478453 -0.016416 8 1 0 0.465792 -0.639155 0.027827 9 1 0 -0.615781 1.577568 -0.004352 10 1 0 -2.962845 1.931260 0.002772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079447 0.000000 3 H 1.079225 1.795807 0.000000 4 C 1.334063 2.140798 2.121802 0.000000 5 C 2.478092 2.801151 3.465745 1.459591 0.000000 6 C 2.992864 2.804656 4.071526 2.483657 1.339077 7 H 2.813167 2.248535 3.850125 2.810136 2.143925 8 H 4.075704 3.848744 5.153763 3.471810 2.125772 9 H 3.396766 3.860771 4.279450 2.158580 1.092087 10 H 2.114624 3.104635 2.475341 1.097824 2.160373 6 7 8 9 10 6 C 0.000000 7 H 1.075068 0.000000 8 H 1.084304 1.798835 0.000000 9 H 2.110684 3.098118 2.466718 0.000000 10 H 3.405312 3.873701 4.285232 2.373575 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495032 -0.513709 0.001479 2 1 0 -1.117601 -1.525011 -0.002871 3 1 0 -2.573505 -0.473735 0.006445 4 6 0 -0.732337 0.580832 0.000909 5 6 0 0.727234 0.582836 -0.006419 6 6 0 1.497830 -0.512283 -0.001654 7 1 0 1.130908 -1.522731 -0.013312 8 1 0 2.580153 -0.458246 0.035371 9 1 0 1.183728 1.574893 0.003112 10 1 0 -1.189843 1.578773 0.005361 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5768319 5.9248308 4.6004178 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7663111454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year 3\Computational - TS\Exercise 1\cisButadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000002 -0.000983 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.471203582669E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003207746 -0.000409492 0.000038760 2 1 0.001166474 -0.000152377 -0.000051441 3 1 -0.001124432 0.000183614 0.000097046 4 6 -0.003873498 0.002567245 -0.001235381 5 6 0.006473060 -0.006182130 0.001369317 6 6 0.003191745 0.005587928 0.001369162 7 1 -0.002017402 -0.001182263 -0.000142724 8 1 -0.001389787 -0.000115012 -0.001321208 9 1 0.000674359 0.001126726 -0.000169463 10 1 0.000107226 -0.001424239 0.000045933 ------------------------------------------------------------------- Cartesian Forces: Max 0.006473060 RMS 0.002411971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006961342 RMS 0.001731943 Search for a local minimum. Step number 10 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 2 3 4 6 5 8 7 10 9 DE= 1.75D-04 DEPred=-1.02D-04 R=-1.73D+00 Trust test=-1.73D+00 RLast= 9.99D-02 DXMaxT set to 8.73D-02 ITU= -1 0 -1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73197. Iteration 1 RMS(Cart)= 0.01384997 RMS(Int)= 0.00024369 Iteration 2 RMS(Cart)= 0.00023537 RMS(Int)= 0.00000966 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03986 0.00039 0.00279 0.00000 0.00279 2.04265 R2 2.03944 0.00114 0.00062 0.00000 0.00062 2.04006 R3 2.52101 0.00245 0.00145 0.00000 0.00145 2.52246 R4 2.75823 0.00696 0.01645 0.00000 0.01645 2.77467 R5 2.07459 -0.00140 -0.00440 0.00000 -0.00440 2.07019 R6 2.53049 -0.00393 -0.00663 0.00000 -0.00663 2.52386 R7 2.06375 0.00131 0.00450 0.00000 0.00450 2.06824 R8 2.03158 0.00200 0.01128 0.00000 0.01128 2.04286 R9 2.04904 -0.00141 -0.01078 0.00000 -0.01078 2.03826 A1 1.96506 0.00074 0.01029 0.00000 0.01029 1.97535 A2 2.17579 -0.00153 -0.01352 0.00000 -0.01352 2.16228 A3 2.14233 0.00079 0.00323 0.00000 0.00323 2.14556 A4 2.18075 0.00169 0.00516 0.00000 0.00516 2.18591 A5 2.10314 -0.00115 -0.00220 0.00000 -0.00220 2.10094 A6 1.99929 -0.00054 -0.00296 0.00000 -0.00296 1.99633 A7 2.18257 0.00100 0.00447 0.00000 0.00448 2.18705 A8 2.00336 -0.00054 -0.00658 0.00000 -0.00657 1.99679 A9 2.09709 -0.00044 0.00223 0.00000 0.00225 2.09934 A10 2.18000 -0.00182 -0.01991 0.00000 -0.01988 2.16012 A11 2.13386 0.00120 0.01373 0.00000 0.01375 2.14762 A12 1.96914 0.00064 0.00629 0.00000 0.00632 1.97545 D1 0.00063 -0.00008 -0.00078 0.00000 -0.00078 -0.00015 D2 3.14136 0.00001 0.00011 0.00000 0.00011 3.14147 D3 -3.14096 -0.00012 -0.00075 0.00000 -0.00075 3.14148 D4 -0.00024 -0.00003 0.00015 0.00000 0.00015 -0.00009 D5 -0.01086 0.00036 0.00886 0.00000 0.00887 -0.00199 D6 -3.13265 -0.00030 -0.00762 0.00000 -0.00763 -3.14028 D7 3.13156 0.00027 0.00802 0.00000 0.00802 3.13958 D8 0.00977 -0.00038 -0.00847 0.00000 -0.00847 0.00129 D9 0.02433 -0.00026 -0.02196 0.00000 -0.02195 0.00238 D10 -3.09482 -0.00144 -0.04595 0.00000 -0.04595 -3.14077 D11 -3.13805 0.00043 -0.00464 0.00000 -0.00464 3.14050 D12 0.02598 -0.00075 -0.02863 0.00000 -0.02864 -0.00265 Item Value Threshold Converged? Maximum Force 0.006961 0.000450 NO RMS Force 0.001732 0.000300 NO Maximum Displacement 0.051781 0.001800 NO RMS Displacement 0.013822 0.001200 NO Predicted change in Energy=-2.793078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.580692 -0.092958 -0.000095 2 1 0 -3.346399 -1.148185 -0.000870 3 1 0 -4.641610 0.106753 0.000643 4 6 0 -2.660300 0.873813 -0.000079 5 6 0 -1.207567 0.660618 -0.000915 6 6 0 -0.602062 -0.529807 0.000358 7 1 0 -1.130682 -1.472781 0.000020 8 1 0 0.470452 -0.644226 0.000425 9 1 0 -0.615381 1.581036 0.000553 10 1 0 -2.962861 1.926699 0.000617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080925 0.000000 3 H 1.079551 1.803453 0.000000 4 C 1.334828 2.135230 2.124611 0.000000 5 C 2.489900 2.801138 3.478422 1.468294 0.000000 6 C 3.010495 2.813144 4.089396 2.491283 1.335571 7 H 2.811844 2.239367 3.849876 2.801113 2.134784 8 H 4.088480 3.849978 5.166928 3.479374 2.125645 9 H 3.405192 3.860973 4.287661 2.163761 1.094466 10 H 2.112044 3.098712 2.475965 1.095497 2.164261 6 7 8 9 10 6 C 0.000000 7 H 1.081036 0.000000 8 H 1.078600 1.802813 0.000000 9 H 2.110885 3.096988 2.476050 0.000000 10 H 3.407022 3.861780 4.289207 2.372793 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504697 -0.511122 0.000005 2 1 0 -1.119481 -1.521076 -0.000770 3 1 0 -2.583377 -0.467773 0.000743 4 6 0 -0.734635 0.579186 0.000021 5 6 0 0.733658 0.579459 -0.000815 6 6 0 1.505797 -0.510287 0.000458 7 1 0 1.119886 -1.520095 0.000120 8 1 0 2.583551 -0.467565 0.000525 9 1 0 1.185739 1.576193 0.000653 10 1 0 -1.187055 1.576899 0.000717 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7009024 5.8675668 4.5717332 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7071840207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year 3\Computational - TS\Exercise 1\cisButadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 0.000008 -0.000263 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 0.000009 0.000720 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469181017639E-01 A.U. after 8 cycles NFock= 7 Conv=0.50D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197961 -0.000405427 -0.000005994 2 1 0.000018444 0.000126296 0.000000395 3 1 -0.000525293 -0.000081527 0.000002693 4 6 0.000536396 0.000662802 -0.000070700 5 6 0.000218187 -0.000170295 0.000281293 6 6 -0.001094508 0.000175974 -0.000158552 7 1 0.000082524 0.000078311 0.000022708 8 1 0.000848252 -0.000134005 0.000027723 9 1 -0.000105300 0.000162925 -0.000099851 10 1 0.000219260 -0.000415054 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094508 RMS 0.000349473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857683 RMS 0.000253139 Search for a local minimum. Step number 11 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 2 3 4 6 5 8 7 10 9 11 ITU= 0 -1 0 -1 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00241 0.01478 0.02046 0.02680 Eigenvalues --- 0.02718 0.04673 0.10870 0.13338 0.16003 Eigenvalues --- 0.16050 0.16141 0.16340 0.21668 0.25120 Eigenvalues --- 0.32956 0.37033 0.37229 0.37595 0.37947 Eigenvalues --- 0.43581 0.45560 0.57119 0.85357 RFO step: Lambda=-1.30588899D-05 EMin= 2.36813809D-03 Quartic linear search produced a step of 0.00000. Iteration 1 RMS(Cart)= 0.00499261 RMS(Int)= 0.00007497 Iteration 2 RMS(Cart)= 0.00007804 RMS(Int)= 0.00005317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04265 -0.00012 0.00000 -0.00044 -0.00044 2.04221 R2 2.04006 0.00050 0.00000 0.00129 0.00129 2.04135 R3 2.52246 0.00075 0.00000 0.00115 0.00115 2.52361 R4 2.77467 -0.00007 0.00000 -0.00111 -0.00111 2.77357 R5 2.07019 -0.00046 0.00000 -0.00064 -0.00064 2.06955 R6 2.52386 -0.00018 0.00000 -0.00022 -0.00022 2.52364 R7 2.06824 0.00008 0.00000 0.00015 0.00015 2.06839 R8 2.04286 -0.00011 0.00000 -0.00096 -0.00096 2.04190 R9 2.03826 0.00086 0.00000 0.00296 0.00296 2.04122 A1 1.97535 -0.00009 0.00000 -0.00158 -0.00158 1.97377 A2 2.16228 -0.00018 0.00000 -0.00009 -0.00009 2.16218 A3 2.14556 0.00027 0.00000 0.00167 0.00167 2.14723 A4 2.18591 0.00020 0.00000 0.00108 0.00108 2.18699 A5 2.10094 0.00000 0.00000 0.00006 0.00006 2.10100 A6 1.99633 -0.00020 0.00000 -0.00115 -0.00115 1.99519 A7 2.18705 -0.00004 0.00000 -0.00030 -0.00047 2.18658 A8 1.99679 -0.00016 0.00000 -0.00080 -0.00097 1.99582 A9 2.09934 0.00021 0.00000 0.00119 0.00102 2.10036 A10 2.16012 0.00002 0.00000 0.00180 0.00178 2.16189 A11 2.14762 0.00004 0.00000 -0.00045 -0.00047 2.14715 A12 1.97545 -0.00005 0.00000 -0.00134 -0.00136 1.97409 D1 -0.00015 0.00000 0.00000 0.00009 0.00009 -0.00006 D2 3.14147 0.00000 0.00000 -0.00002 -0.00002 3.14145 D3 3.14148 0.00000 0.00000 0.00002 0.00002 3.14149 D4 -0.00009 0.00000 0.00000 -0.00009 -0.00009 -0.00018 D5 -0.00199 0.00004 0.00000 0.01658 0.01656 0.01458 D6 -3.14028 -0.00004 0.00000 -0.01825 -0.01824 3.12466 D7 3.13958 0.00004 0.00000 0.01667 0.01666 -3.12694 D8 0.00129 -0.00004 0.00000 -0.01815 -0.01814 -0.01685 D9 0.00238 -0.00006 0.00000 -0.02114 -0.02115 -0.01876 D10 -3.14077 -0.00002 0.00000 -0.00729 -0.00730 3.13512 D11 3.14050 0.00003 0.00000 0.01558 0.01559 -3.12710 D12 -0.00265 0.00007 0.00000 0.02943 0.02944 0.02678 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.020569 0.001800 NO RMS Displacement 0.004985 0.001200 NO Predicted change in Energy=-6.532758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.581405 -0.092752 -0.000035 2 1 0 -3.348071 -1.147952 0.002229 3 1 0 -4.643127 0.106319 -0.005055 4 6 0 -2.659681 0.873584 0.003052 5 6 0 -1.207515 0.660670 0.009970 6 6 0 -0.602389 -0.529759 -0.001734 7 1 0 -1.129294 -1.473112 -0.000921 8 1 0 0.471706 -0.644135 -0.001911 9 1 0 -0.616249 1.581649 -0.005286 10 1 0 -2.961076 1.926452 0.000346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080692 0.000000 3 H 1.080236 1.802891 0.000000 4 C 1.335436 2.135530 2.126692 0.000000 5 C 2.490602 2.802348 3.480081 1.467708 0.000000 6 C 3.010899 2.814418 4.090497 2.490350 1.335453 7 H 2.813937 2.242479 3.852485 2.801621 2.135243 8 H 4.090445 3.852863 5.169595 3.479811 2.126603 9 H 3.405260 3.861817 4.288630 2.162647 1.094546 10 H 2.112343 3.098665 2.478348 1.095161 2.162700 6 7 8 9 10 6 C 0.000000 7 H 1.080529 0.000000 8 H 1.080168 1.802889 0.000000 9 H 2.111457 3.097548 2.477453 0.000000 10 H 3.405346 3.861665 4.288580 2.370050 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505519 -0.510588 -0.000245 2 1 0 -1.121551 -1.520757 0.004518 3 1 0 -2.584891 -0.467685 -0.005107 4 6 0 -0.733757 0.579263 -0.000151 5 6 0 0.733936 0.579318 0.006402 6 6 0 1.505379 -0.510741 -0.002694 7 1 0 1.120924 -1.520556 0.000809 8 1 0 2.584704 -0.468063 -0.003250 9 1 0 1.185313 1.576298 -0.011528 10 1 0 -1.184728 1.577248 -0.005308 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6999338 5.8662690 4.5709596 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7028000757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year 3\Computational - TS\Exercise 1\cisButadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 -0.000007 0.000181 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469449472822E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055455 0.000140290 0.000031608 2 1 0.000104899 0.000039212 0.000029277 3 1 -0.000081018 0.000038157 -0.000044212 4 6 -0.000524926 0.000138444 0.000653390 5 6 0.000397782 -0.000289196 -0.002700000 6 6 -0.000010121 0.000148839 0.001315877 7 1 -0.000105927 -0.000028663 -0.000080462 8 1 0.000123311 -0.000005129 -0.000254377 9 1 0.000006657 0.000076196 0.001029497 10 1 0.000033885 -0.000258151 0.000019403 ------------------------------------------------------------------- Cartesian Forces: Max 0.002700000 RMS 0.000613372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655546 RMS 0.000243105 Search for a local minimum. Step number 12 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 2 3 4 6 5 8 7 10 9 11 12 DE= 2.68D-05 DEPred=-6.53D-06 R=-4.11D+00 Trust test=-4.11D+00 RLast= 5.34D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00237 0.01476 0.02002 0.02462 0.02685 Eigenvalues --- 0.02767 0.04662 0.07765 0.13297 0.15967 Eigenvalues --- 0.16015 0.16099 0.16303 0.21515 0.25130 Eigenvalues --- 0.28588 0.36008 0.37093 0.37233 0.37758 Eigenvalues --- 0.38367 0.45664 0.54831 0.84768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.04297303D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.16356 0.83644 Iteration 1 RMS(Cart)= 0.00457191 RMS(Int)= 0.00004465 Iteration 2 RMS(Cart)= 0.00006564 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04221 -0.00002 0.00037 -0.00051 -0.00014 2.04207 R2 2.04135 0.00009 -0.00108 0.00154 0.00046 2.04181 R3 2.52361 -0.00021 -0.00096 0.00134 0.00038 2.52399 R4 2.77357 0.00042 0.00093 0.00073 0.00165 2.77522 R5 2.06955 -0.00026 0.00053 -0.00064 -0.00011 2.06944 R6 2.52364 -0.00011 0.00019 -0.00122 -0.00104 2.52260 R7 2.06839 0.00005 -0.00013 0.00034 0.00021 2.06861 R8 2.04190 0.00008 0.00080 -0.00110 -0.00030 2.04161 R9 2.04122 0.00012 -0.00248 0.00364 0.00116 2.04238 A1 1.97377 0.00009 0.00132 -0.00168 -0.00036 1.97341 A2 2.16218 -0.00014 0.00008 -0.00035 -0.00027 2.16192 A3 2.14723 0.00004 -0.00140 0.00203 0.00063 2.14786 A4 2.18699 0.00001 -0.00091 0.00127 0.00036 2.18736 A5 2.10100 -0.00004 -0.00005 -0.00040 -0.00045 2.10055 A6 1.99519 0.00004 0.00096 -0.00087 0.00009 1.99528 A7 2.18658 0.00004 0.00039 -0.00031 0.00008 2.18666 A8 1.99582 -0.00005 0.00081 -0.00053 0.00028 1.99610 A9 2.10036 0.00003 -0.00085 0.00092 0.00006 2.10042 A10 2.16189 -0.00010 -0.00149 0.00190 0.00042 2.16231 A11 2.14715 0.00005 0.00040 -0.00048 -0.00008 2.14706 A12 1.97409 0.00006 0.00114 -0.00142 -0.00028 1.97381 D1 -0.00006 0.00002 -0.00007 0.00016 0.00009 0.00002 D2 3.14145 0.00002 0.00001 0.00008 0.00009 3.14154 D3 3.14149 0.00004 -0.00002 0.00017 0.00016 -3.14153 D4 -0.00018 0.00004 0.00007 0.00009 0.00016 -0.00002 D5 0.01458 -0.00040 -0.01386 -0.00187 -0.01572 -0.00114 D6 3.12466 0.00043 0.01526 0.00139 0.01664 3.14130 D7 -3.12694 -0.00040 -0.01394 -0.00179 -0.01572 3.14052 D8 -0.01685 0.00043 0.01518 0.00147 0.01664 -0.00021 D9 -0.01876 0.00051 0.01769 0.00209 0.01978 0.00102 D10 3.13512 0.00022 0.00611 0.00128 0.00739 -3.14068 D11 -3.12710 -0.00037 -0.01304 -0.00133 -0.01438 -3.14148 D12 0.02678 -0.00066 -0.02462 -0.00214 -0.02677 0.00001 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.019344 0.001800 NO RMS Displacement 0.004563 0.001200 NO Predicted change in Energy=-3.118672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.582215 -0.092611 -0.000104 2 1 0 -3.349030 -1.147770 -0.000762 3 1 0 -4.644233 0.106259 0.000231 4 6 0 -2.659961 0.873500 0.000230 5 6 0 -1.206921 0.660406 -0.000266 6 6 0 -0.602065 -0.529603 0.000126 7 1 0 -1.128565 -1.473001 -0.000056 8 1 0 0.472647 -0.643971 0.000567 9 1 0 -0.615356 1.581454 -0.000162 10 1 0 -2.961402 1.926296 0.000853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080618 0.000000 3 H 1.080477 1.802815 0.000000 4 C 1.335636 2.135498 2.127438 0.000000 5 C 2.491798 2.803235 3.481694 1.468583 0.000000 6 C 3.012019 2.815661 4.091875 2.490710 1.334905 7 H 2.815293 2.244156 3.854086 2.802006 2.134845 8 H 4.092176 3.854741 5.171586 3.480798 2.126581 9 H 3.406575 3.862854 4.290461 2.163703 1.094660 10 H 2.112202 3.098409 2.478801 1.095101 2.163489 6 7 8 9 10 6 C 0.000000 7 H 1.080372 0.000000 8 H 1.080780 1.803101 0.000000 9 H 2.111099 3.097270 2.477149 0.000000 10 H 3.405571 3.861931 4.289401 2.371255 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506421 -0.510234 -0.000123 2 1 0 -1.122819 -1.520474 -0.000782 3 1 0 -2.586046 -0.467333 0.000212 4 6 0 -0.733874 0.579305 0.000210 5 6 0 0.734709 0.578983 -0.000286 6 6 0 1.505598 -0.510834 0.000106 7 1 0 1.121337 -1.520560 -0.000075 8 1 0 2.585540 -0.468286 0.000547 9 1 0 1.186586 1.576022 -0.000182 10 1 0 -1.184669 1.577317 0.000833 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7081397 5.8613346 4.5683005 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6952897402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year 3\Computational - TS\Exercise 1\cisButadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 0.000003 0.000114 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469153321131E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272461 0.000326480 -0.000001509 2 1 0.000115360 0.000002821 -0.000000677 3 1 0.000082385 0.000075678 0.000003328 4 6 -0.000252823 -0.000104218 -0.000036797 5 6 -0.000439812 0.000364543 0.000070999 6 6 0.000534412 -0.000376056 -0.000020586 7 1 -0.000144792 -0.000104378 0.000011420 8 1 -0.000146520 0.000017080 -0.000013545 9 1 -0.000116648 0.000045904 -0.000014861 10 1 0.000095978 -0.000247854 0.000002228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534412 RMS 0.000198505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000617611 RMS 0.000171571 Search for a local minimum. Step number 13 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 2 3 4 6 5 8 7 10 9 11 12 13 DE= -2.96D-05 DEPred=-3.12D-05 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 8.4090D-02 1.4772D-01 Trust test= 9.50D-01 RLast= 4.92D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 0 -1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00237 0.01477 0.02023 0.02516 0.02685 Eigenvalues --- 0.02809 0.04665 0.10962 0.13347 0.15546 Eigenvalues --- 0.16020 0.16199 0.16344 0.21708 0.24537 Eigenvalues --- 0.30431 0.35260 0.37131 0.37308 0.38117 Eigenvalues --- 0.39889 0.45225 0.65268 0.84086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.33890745D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67576 0.05300 0.27124 Iteration 1 RMS(Cart)= 0.00083038 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04207 0.00002 0.00016 -0.00004 0.00013 2.04220 R2 2.04181 -0.00007 -0.00050 0.00033 -0.00017 2.04163 R3 2.52399 -0.00062 -0.00043 -0.00030 -0.00073 2.52325 R4 2.77522 -0.00030 -0.00024 -0.00035 -0.00059 2.77463 R5 2.06944 -0.00026 0.00021 -0.00089 -0.00068 2.06876 R6 2.52260 0.00052 0.00040 0.00033 0.00072 2.52333 R7 2.06861 -0.00002 -0.00011 0.00006 -0.00005 2.06856 R8 2.04161 0.00016 0.00036 0.00026 0.00062 2.04222 R9 2.04238 -0.00015 -0.00118 0.00025 -0.00093 2.04145 A1 1.97341 0.00014 0.00055 0.00042 0.00097 1.97438 A2 2.16192 -0.00009 0.00011 -0.00081 -0.00070 2.16121 A3 2.14786 -0.00004 -0.00066 0.00039 -0.00026 2.14760 A4 2.18736 -0.00012 -0.00041 0.00019 -0.00022 2.18714 A5 2.10055 0.00008 0.00013 0.00015 0.00028 2.10083 A6 1.99528 0.00003 0.00028 -0.00034 -0.00006 1.99522 A7 2.18666 0.00000 0.00010 0.00006 0.00017 2.18683 A8 1.99610 -0.00012 0.00017 -0.00085 -0.00067 1.99543 A9 2.10042 0.00013 -0.00030 0.00079 0.00050 2.10092 A10 2.16231 -0.00010 -0.00062 -0.00055 -0.00117 2.16114 A11 2.14706 0.00005 0.00015 0.00037 0.00053 2.14759 A12 1.97381 0.00005 0.00046 0.00018 0.00064 1.97445 D1 0.00002 0.00000 -0.00005 0.00002 -0.00003 0.00000 D2 3.14154 0.00000 -0.00002 0.00006 0.00003 3.14157 D3 -3.14153 0.00000 -0.00006 0.00000 -0.00005 -3.14159 D4 -0.00002 0.00000 -0.00003 0.00004 0.00001 -0.00001 D5 -0.00114 0.00001 0.00060 -0.00032 0.00029 -0.00086 D6 3.14130 -0.00001 -0.00045 -0.00008 -0.00052 3.14078 D7 3.14052 0.00001 0.00058 -0.00035 0.00023 3.14075 D8 -0.00021 -0.00001 -0.00047 -0.00011 -0.00058 -0.00080 D9 0.00102 -0.00002 -0.00068 -0.00031 -0.00099 0.00003 D10 -3.14068 -0.00002 -0.00042 -0.00037 -0.00079 -3.14147 D11 -3.14148 0.00000 0.00043 -0.00057 -0.00014 3.14157 D12 0.00001 0.00000 0.00070 -0.00063 0.00006 0.00008 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.002767 0.001800 NO RMS Displacement 0.000830 0.001200 YES Predicted change in Energy=-1.043752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.581738 -0.092522 -0.000200 2 1 0 -3.347565 -1.147531 -0.000884 3 1 0 -4.643657 0.106377 0.000027 4 6 0 -2.659965 0.873511 0.000306 5 6 0 -1.207231 0.660463 0.000025 6 6 0 -0.601995 -0.529782 0.000157 7 1 0 -1.129592 -1.472941 0.000465 8 1 0 0.472188 -0.644481 0.000054 9 1 0 -0.616302 1.581887 -0.000271 10 1 0 -2.961244 1.925980 0.000977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080686 0.000000 3 H 1.080385 1.803370 0.000000 4 C 1.335248 2.134808 2.126859 0.000000 5 C 2.491038 2.801763 3.480810 1.468273 0.000000 6 C 3.011656 2.814209 4.091422 2.490878 1.335287 7 H 2.813997 2.241718 3.852649 2.801406 2.134816 8 H 4.091329 3.852736 5.170653 3.480615 2.126811 9 H 3.405504 3.861285 4.289140 2.162951 1.094633 10 H 2.111721 3.097696 2.478199 1.094743 2.162891 6 7 8 9 10 6 C 0.000000 7 H 1.080698 0.000000 8 H 1.080289 1.803342 0.000000 9 H 2.111718 3.097651 2.478210 0.000000 10 H 3.405411 3.861038 4.289024 2.370054 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505862 -0.510488 -0.000270 2 1 0 -1.121030 -1.520333 -0.000954 3 1 0 -2.585406 -0.467838 -0.000043 4 6 0 -0.734075 0.579113 0.000236 5 6 0 0.734197 0.579192 -0.000045 6 6 0 1.505793 -0.510594 0.000087 7 1 0 1.120688 -1.520347 0.000395 8 1 0 2.585248 -0.468156 -0.000015 9 1 0 1.185119 1.576634 -0.000341 10 1 0 -1.184935 1.576704 0.000907 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7084253 5.8635004 4.5696299 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7005485945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year 3\Computational - TS\Exercise 1\cisButadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000017 -0.000135 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469142379743E-01 A.U. after 9 cycles NFock= 8 Conv=0.86D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041633 -0.000055575 -0.000000339 2 1 0.000025698 -0.000015735 -0.000000537 3 1 0.000010557 0.000014840 0.000000001 4 6 -0.000029902 0.000127690 -0.000000734 5 6 0.000037132 -0.000007457 -0.000000068 6 6 -0.000022346 -0.000023290 0.000006111 7 1 -0.000024181 -0.000004969 -0.000000667 8 1 0.000040533 0.000008154 -0.000003681 9 1 -0.000023498 0.000002709 -0.000000270 10 1 0.000027639 -0.000046367 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127690 RMS 0.000032445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056522 RMS 0.000022017 Search for a local minimum. Step number 14 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 2 3 4 6 5 8 7 10 9 11 12 13 14 DE= -1.09D-06 DEPred=-1.04D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-03 DXNew= 1.4142D-01 9.4622D-03 Trust test= 1.05D+00 RLast= 3.15D-03 DXMaxT set to 8.41D-02 ITU= 1 1 -1 0 -1 0 -1 0 -1 1 1 0 1 0 Eigenvalues --- 0.00237 0.01477 0.02028 0.02517 0.02685 Eigenvalues --- 0.02810 0.04677 0.10641 0.13542 0.14783 Eigenvalues --- 0.16007 0.16127 0.16318 0.21655 0.23756 Eigenvalues --- 0.30210 0.34371 0.37180 0.37268 0.37942 Eigenvalues --- 0.41552 0.44482 0.73406 0.85597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-3.23524946D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09740 -0.06891 -0.00469 -0.02380 Iteration 1 RMS(Cart)= 0.00033630 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04220 0.00002 0.00000 0.00005 0.00005 2.04225 R2 2.04163 -0.00001 0.00003 -0.00003 0.00000 2.04163 R3 2.52325 0.00004 -0.00003 0.00013 0.00010 2.52335 R4 2.77463 0.00001 -0.00004 0.00011 0.00007 2.77470 R5 2.06876 -0.00005 -0.00008 -0.00015 -0.00023 2.06853 R6 2.52333 0.00002 0.00004 0.00001 0.00004 2.52337 R7 2.06856 -0.00001 0.00000 -0.00006 -0.00006 2.06850 R8 2.04222 0.00002 0.00003 0.00001 0.00004 2.04226 R9 2.04145 0.00004 0.00001 0.00001 0.00002 2.04147 A1 1.97438 0.00003 0.00005 0.00017 0.00021 1.97459 A2 2.16121 -0.00002 -0.00008 -0.00008 -0.00016 2.16106 A3 2.14760 -0.00001 0.00003 -0.00009 -0.00006 2.14754 A4 2.18714 -0.00006 0.00001 -0.00028 -0.00026 2.18688 A5 2.10083 0.00004 0.00002 0.00021 0.00023 2.10106 A6 1.99522 0.00001 -0.00003 0.00006 0.00003 1.99525 A7 2.18683 -0.00002 0.00001 -0.00007 -0.00007 2.18677 A8 1.99543 -0.00001 -0.00008 -0.00004 -0.00012 1.99531 A9 2.10092 0.00003 0.00007 0.00012 0.00019 2.10111 A10 2.16114 -0.00002 -0.00006 -0.00010 -0.00016 2.16098 A11 2.14759 0.00000 0.00004 -0.00009 -0.00005 2.14754 A12 1.97445 0.00002 0.00002 0.00019 0.00021 1.97466 D1 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D2 3.14157 0.00000 0.00001 -0.00004 -0.00003 3.14154 D3 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D4 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D5 -0.00086 0.00000 -0.00003 -0.00036 -0.00039 -0.00124 D6 3.14078 0.00000 -0.00001 -0.00038 -0.00039 3.14040 D7 3.14075 0.00000 -0.00003 -0.00032 -0.00035 3.14040 D8 -0.00080 0.00000 -0.00001 -0.00034 -0.00035 -0.00115 D9 0.00003 0.00000 -0.00004 -0.00002 -0.00005 -0.00003 D10 -3.14147 0.00000 -0.00004 -0.00007 -0.00011 -3.14158 D11 3.14157 0.00000 -0.00005 0.00000 -0.00005 3.14152 D12 0.00008 0.00000 -0.00006 -0.00006 -0.00011 -0.00003 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000961 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-3.589756D-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) 1.3352 -DE/DX = 0.0 ! ! R4 R(4,5) 1.4683 -DE/DX = 0.0 ! ! R5 R(4,10) 1.0947 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.3353 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0946 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0807 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0803 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1234 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8284 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0483 -DE/DX = 0.0 ! ! A4 A(1,4,5) 125.3138 -DE/DX = -0.0001 ! ! A5 A(1,4,10) 120.3688 -DE/DX = 0.0 ! ! A6 A(5,4,10) 114.3174 -DE/DX = 0.0 ! ! A7 A(4,5,6) 125.2964 -DE/DX = 0.0 ! ! A8 A(4,5,9) 114.3298 -DE/DX = 0.0 ! ! A9 A(6,5,9) 120.3739 -DE/DX = 0.0 ! ! A10 A(5,6,7) 123.8244 -DE/DX = 0.0 ! ! A11 A(5,6,8) 123.0481 -DE/DX = 0.0 ! ! A12 A(7,6,8) 113.1275 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0003 -DE/DX = 0.0 ! ! D2 D(2,1,4,10) 179.9989 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9997 -DE/DX = 0.0 ! ! D4 D(3,1,4,10) -0.0005 -DE/DX = 0.0 ! ! D5 D(1,4,5,6) -0.0491 -DE/DX = 0.0 ! ! D6 D(1,4,5,9) 179.9536 -DE/DX = 0.0 ! ! D7 D(10,4,5,6) 179.9517 -DE/DX = 0.0 ! ! D8 D(10,4,5,9) -0.0456 -DE/DX = 0.0 ! ! D9 D(4,5,6,7) 0.0016 -DE/DX = 0.0 ! ! D10 D(4,5,6,8) -179.9928 -DE/DX = 0.0 ! ! D11 D(9,5,6,7) 179.9988 -DE/DX = 0.0 ! ! D12 D(9,5,6,8) 0.0044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.581738 -0.092522 -0.000200 2 1 0 -3.347565 -1.147531 -0.000884 3 1 0 -4.643657 0.106377 0.000027 4 6 0 -2.659965 0.873511 0.000306 5 6 0 -1.207231 0.660463 0.000025 6 6 0 -0.601995 -0.529782 0.000157 7 1 0 -1.129592 -1.472941 0.000465 8 1 0 0.472188 -0.644481 0.000054 9 1 0 -0.616302 1.581887 -0.000271 10 1 0 -2.961244 1.925980 0.000977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080686 0.000000 3 H 1.080385 1.803370 0.000000 4 C 1.335248 2.134808 2.126859 0.000000 5 C 2.491038 2.801763 3.480810 1.468273 0.000000 6 C 3.011656 2.814209 4.091422 2.490878 1.335287 7 H 2.813997 2.241718 3.852649 2.801406 2.134816 8 H 4.091329 3.852736 5.170653 3.480615 2.126811 9 H 3.405504 3.861285 4.289140 2.162951 1.094633 10 H 2.111721 3.097696 2.478199 1.094743 2.162891 6 7 8 9 10 6 C 0.000000 7 H 1.080698 0.000000 8 H 1.080289 1.803342 0.000000 9 H 2.111718 3.097651 2.478210 0.000000 10 H 3.405411 3.861038 4.289024 2.370054 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505862 -0.510488 -0.000270 2 1 0 -1.121030 -1.520333 -0.000954 3 1 0 -2.585406 -0.467838 -0.000043 4 6 0 -0.734075 0.579113 0.000236 5 6 0 0.734197 0.579192 -0.000045 6 6 0 1.505793 -0.510594 0.000087 7 1 0 1.120688 -1.520347 0.000395 8 1 0 2.585248 -0.468156 -0.000015 9 1 0 1.185119 1.576634 -0.000341 10 1 0 -1.184935 1.576704 0.000907 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7084253 5.8635004 4.5696299 ********************************************************************** 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 -0.94041 -0.80967 -0.67672 -0.62060 Alpha occ. eigenvalues -- -0.55081 -0.52090 -0.45601 -0.43938 -0.43742 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07397 0.16138 0.18988 0.21341 Alpha virt. eigenvalues -- 0.21558 0.21592 0.23007 0.23272 0.23404 Alpha virt. eigenvalues -- 0.24473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323761 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848485 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851735 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113688 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.113681 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.323740 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.848481 0.000000 0.000000 0.000000 8 H 0.000000 0.851751 0.000000 0.000000 9 H 0.000000 0.000000 0.862337 0.000000 10 H 0.000000 0.000000 0.000000 0.862342 Mulliken charges: 1 1 C -0.323761 2 H 0.151515 3 H 0.148265 4 C -0.113688 5 C -0.113681 6 C -0.323740 7 H 0.151519 8 H 0.148249 9 H 0.137663 10 H 0.137658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023981 4 C 0.023970 5 C 0.023982 6 C -0.023971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0726 Z= 0.0001 Tot= 0.0726 N-N= 7.070054859451D+01 E-N=-1.145159962007D+02 KE=-1.311515487108D+01 1|1| IMPERIAL COLLEGE-CHWS-126|FOpt|RPM6|ZDO|C4H6|MK2815|31-Oct-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.581738416,-0.092522012,-0.0002002577|H,-3.34756528 18,-1.1475311888,-0.0008836964|H,-4.6436572901,0.1063774832,0.00002677 51|C,-2.6599647709,0.8735107857,0.0003057463|C,-1.2072308844,0.6604626 11,0.0000250281|C,-0.6019946599,-0.5297818123,0.0001573204|H,-1.129591 5925,-1.4729407054,0.0004648997|H,0.472187569,-0.6444809996,0.00005438 39|H,-0.6163020689,1.5818874319,-0.0002711282|H,-2.9612440844,1.925980 3864,0.0009766489||Version=EM64W-G09RevD.01|State=1-A|HF=0.0469142|RMS D=8.606e-009|RMSF=3.245e-005|Dipole=0.0040971,0.0282682,0.0000396|PG=C 01 [X(C4H6)]||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 13:46:40 2017. 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\mk2815\Documents\Chemistry\Laboratories\Year 3\Computational - TS\Exercise 1\cisButadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.581738416,-0.092522012,-0.0002002577 H,0,-3.3475652818,-1.1475311888,-0.0008836964 H,0,-4.6436572901,0.1063774832,0.0000267751 C,0,-2.6599647709,0.8735107857,0.0003057463 C,0,-1.2072308844,0.660462611,0.0000250281 C,0,-0.6019946599,-0.5297818123,0.0001573204 H,0,-1.1295915925,-1.4729407054,0.0004648997 H,0,0.472187569,-0.6444809996,0.0000543839 H,0,-0.6163020689,1.5818874319,-0.0002711282 H,0,-2.9612440844,1.9259803864,0.0009766489 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) 1.3352 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.4683 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.0947 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.3353 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.0946 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0803 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1234 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8284 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0483 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 125.3138 calculate D2E/DX2 analytically ! ! A5 A(1,4,10) 120.3688 calculate D2E/DX2 analytically ! ! A6 A(5,4,10) 114.3174 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 125.2964 calculate D2E/DX2 analytically ! ! A8 A(4,5,9) 114.3298 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 120.3739 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 123.8244 calculate D2E/DX2 analytically ! ! A11 A(5,6,8) 123.0481 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 113.1275 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.0003 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,10) 179.9989 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -179.9997 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,10) -0.0005 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,6) -0.0491 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,9) 179.9536 calculate D2E/DX2 analytically ! ! D7 D(10,4,5,6) 179.9517 calculate D2E/DX2 analytically ! ! D8 D(10,4,5,9) -0.0456 calculate D2E/DX2 analytically ! ! D9 D(4,5,6,7) 0.0016 calculate D2E/DX2 analytically ! ! D10 D(4,5,6,8) -179.9928 calculate D2E/DX2 analytically ! ! D11 D(9,5,6,7) 179.9988 calculate D2E/DX2 analytically ! ! D12 D(9,5,6,8) 0.0044 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 -3.581738 -0.092522 -0.000200 2 1 0 -3.347565 -1.147531 -0.000884 3 1 0 -4.643657 0.106377 0.000027 4 6 0 -2.659965 0.873511 0.000306 5 6 0 -1.207231 0.660463 0.000025 6 6 0 -0.601995 -0.529782 0.000157 7 1 0 -1.129592 -1.472941 0.000465 8 1 0 0.472188 -0.644481 0.000054 9 1 0 -0.616302 1.581887 -0.000271 10 1 0 -2.961244 1.925980 0.000977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080686 0.000000 3 H 1.080385 1.803370 0.000000 4 C 1.335248 2.134808 2.126859 0.000000 5 C 2.491038 2.801763 3.480810 1.468273 0.000000 6 C 3.011656 2.814209 4.091422 2.490878 1.335287 7 H 2.813997 2.241718 3.852649 2.801406 2.134816 8 H 4.091329 3.852736 5.170653 3.480615 2.126811 9 H 3.405504 3.861285 4.289140 2.162951 1.094633 10 H 2.111721 3.097696 2.478199 1.094743 2.162891 6 7 8 9 10 6 C 0.000000 7 H 1.080698 0.000000 8 H 1.080289 1.803342 0.000000 9 H 2.111718 3.097651 2.478210 0.000000 10 H 3.405411 3.861038 4.289024 2.370054 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505862 -0.510488 -0.000270 2 1 0 -1.121030 -1.520333 -0.000954 3 1 0 -2.585406 -0.467838 -0.000043 4 6 0 -0.734075 0.579113 0.000236 5 6 0 0.734197 0.579192 -0.000045 6 6 0 1.505793 -0.510594 0.000087 7 1 0 1.120688 -1.520347 0.000395 8 1 0 2.585248 -0.468156 -0.000015 9 1 0 1.185119 1.576634 -0.000341 10 1 0 -1.184935 1.576704 0.000907 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7084253 5.8635004 4.5696299 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7005485945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year 3\Computational - TS\Exercise 1\cisButadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469142379745E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.71D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.27D-04 Max=3.79D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.94D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.41D-07 Max=3.23D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 9 RMS=7.71D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.23D-09 Max=3.24D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.03445 -0.94041 -0.80967 -0.67672 -0.62060 Alpha occ. eigenvalues -- -0.55081 -0.52090 -0.45601 -0.43938 -0.43742 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07397 0.16138 0.18988 0.21341 Alpha virt. eigenvalues -- 0.21558 0.21592 0.23007 0.23272 0.23404 Alpha virt. eigenvalues -- 0.24473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323761 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848485 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851735 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113688 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.113681 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.323740 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.848481 0.000000 0.000000 0.000000 8 H 0.000000 0.851751 0.000000 0.000000 9 H 0.000000 0.000000 0.862337 0.000000 10 H 0.000000 0.000000 0.000000 0.862342 Mulliken charges: 1 1 C -0.323761 2 H 0.151515 3 H 0.148265 4 C -0.113688 5 C -0.113681 6 C -0.323740 7 H 0.151519 8 H 0.148249 9 H 0.137663 10 H 0.137658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023981 4 C 0.023970 5 C 0.023982 6 C -0.023971 APT charges: 1 1 C -0.417582 2 H 0.158506 3 H 0.198342 4 C -0.088007 5 C -0.088054 6 C -0.417562 7 H 0.158509 8 H 0.198332 9 H 0.148769 10 H 0.148742 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060734 4 C 0.060735 5 C 0.060716 6 C -0.060721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0726 Z= 0.0001 Tot= 0.0726 N-N= 7.070054859451D+01 E-N=-1.145159961982D+02 KE=-1.311515487189D+01 Exact polarizability: 52.725 -0.002 38.966 0.006 0.006 6.697 Approx polarizability: 31.962 0.000 31.697 0.003 0.005 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -83.3279 -4.4521 -4.0683 -2.3515 -0.0009 0.0208 Low frequencies --- 0.1704 283.1974 479.0702 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6625543 1.5554005 6.0232023 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 -- -83.3277 283.1974 479.0702 Red. masses -- 1.5045 2.5505 1.1349 Frc consts -- 0.0062 0.1205 0.1535 IR Inten -- 0.0000 0.5859 7.9373 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.24 -0.07 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.46 0.49 0.02 0.00 0.00 0.00 -0.39 3 1 0.00 0.00 -0.11 0.23 -0.35 0.00 0.00 0.00 0.54 4 6 0.00 0.00 -0.13 0.00 0.10 0.00 0.00 0.00 -0.07 5 6 0.00 0.00 0.13 0.00 0.10 0.00 0.00 0.00 -0.07 6 6 0.00 0.00 -0.08 -0.24 -0.07 0.00 0.00 0.00 0.04 7 1 0.00 0.00 -0.46 -0.49 0.02 0.00 0.00 0.00 -0.39 8 1 0.00 0.00 0.11 -0.23 -0.35 0.00 0.00 0.00 0.54 9 1 0.00 0.00 0.50 0.11 0.03 0.00 0.00 0.00 0.22 10 1 0.00 0.00 -0.50 -0.11 0.03 0.00 0.00 0.00 0.22 4 5 6 A A A Frequencies -- 559.1018 680.5990 910.5470 Red. masses -- 2.3526 1.3049 1.5078 Frc consts -- 0.4333 0.3561 0.7365 IR Inten -- 0.1813 0.0000 4.4509 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.00 0.00 0.00 0.01 0.12 -0.02 0.00 2 1 0.48 0.19 0.00 0.00 0.00 -0.40 -0.37 -0.16 0.00 3 1 0.08 -0.35 0.00 0.00 0.00 0.56 0.11 0.55 0.00 4 6 -0.13 0.19 0.00 0.00 0.00 -0.12 0.08 -0.01 0.00 5 6 -0.13 -0.19 0.00 0.00 0.00 0.12 -0.08 -0.01 0.00 6 6 0.08 -0.06 0.00 0.00 0.00 -0.01 -0.12 -0.02 0.00 7 1 0.48 -0.19 0.00 0.00 0.00 0.40 0.37 -0.16 0.00 8 1 0.08 0.35 0.00 0.00 0.00 -0.56 -0.11 0.55 0.00 9 1 -0.04 -0.20 0.00 0.00 0.00 0.12 0.03 -0.05 0.00 10 1 -0.04 0.20 0.00 0.00 0.00 -0.12 -0.03 -0.05 0.00 7 8 9 A A A Frequencies -- 937.6765 985.5852 1041.9486 Red. masses -- 1.1599 1.4438 1.3554 Frc consts -- 0.6009 0.8263 0.8670 IR Inten -- 40.5385 0.0002 0.0064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 2 1 0.00 0.00 -0.25 0.00 0.00 -0.21 0.00 0.00 0.50 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 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 6 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 7 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.51 8 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 9 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 10 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 10 11 12 A A A Frequencies -- 1043.8407 1048.8859 1132.8953 Red. masses -- 1.5821 1.3260 1.7296 Frc consts -- 1.0156 0.8595 1.3079 IR Inten -- 28.3783 157.4560 0.2435 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 0.00 0.00 0.00 0.12 -0.02 -0.07 0.00 2 1 -0.37 -0.17 0.00 0.00 0.00 -0.51 -0.31 -0.15 0.00 3 1 0.09 0.50 0.00 0.00 0.00 -0.48 -0.04 0.02 0.00 4 6 -0.07 0.08 0.00 0.00 0.00 -0.03 -0.14 0.09 0.00 5 6 -0.07 -0.08 0.00 0.00 0.00 -0.03 0.14 0.09 0.00 6 6 0.12 0.04 0.00 0.00 0.00 0.12 0.02 -0.07 0.00 7 1 -0.37 0.17 0.00 0.00 0.00 -0.51 0.31 -0.15 0.00 8 1 0.09 -0.50 0.00 0.00 0.00 -0.47 0.04 0.02 0.00 9 1 -0.23 0.01 0.00 0.00 0.00 -0.05 0.57 -0.13 0.00 10 1 -0.23 -0.01 0.00 0.00 0.00 -0.05 -0.57 -0.13 0.00 13 14 15 A A A Frequencies -- 1268.7328 1299.5937 1330.8728 Red. masses -- 1.1184 1.2639 1.1004 Frc consts -- 1.0607 1.2577 1.1484 IR Inten -- 0.5113 0.0132 10.2236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.02 0.05 0.00 -0.02 -0.04 0.00 2 1 0.22 0.13 0.00 0.31 0.16 0.00 0.44 0.14 0.00 3 1 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.49 0.00 4 6 0.04 -0.02 0.00 0.08 -0.05 0.00 -0.03 -0.03 0.00 5 6 0.04 0.02 0.00 -0.08 -0.05 0.00 -0.03 0.03 0.00 6 6 -0.01 -0.06 0.00 0.02 0.05 0.00 -0.02 0.04 0.00 7 1 0.22 -0.14 0.00 -0.30 0.16 0.00 0.45 -0.14 0.00 8 1 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 -0.49 0.00 9 1 -0.58 0.28 0.00 0.52 -0.30 0.00 0.19 -0.07 0.00 10 1 -0.58 -0.28 0.00 -0.52 -0.30 0.00 0.19 0.07 0.00 16 17 18 A A A Frequencies -- 1351.6161 1774.9213 1778.3774 Red. masses -- 1.2914 9.0328 8.1759 Frc consts -- 1.3900 16.7661 15.2348 IR Inten -- 31.9594 0.2041 0.1432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.22 0.30 0.00 0.22 0.32 0.00 2 1 0.42 0.11 0.00 -0.11 0.18 0.00 -0.12 0.19 0.00 3 1 -0.01 0.53 0.00 0.18 0.01 0.00 0.21 -0.05 0.00 4 6 -0.09 0.01 0.00 -0.35 -0.29 0.00 -0.26 -0.36 0.00 5 6 0.09 0.01 0.00 0.37 -0.31 0.00 -0.24 0.34 0.00 6 6 0.02 -0.07 0.00 -0.23 0.31 0.00 0.21 -0.30 0.00 7 1 -0.41 0.11 0.00 0.12 0.19 0.00 -0.11 -0.18 0.00 8 1 0.01 0.53 0.00 -0.20 0.01 0.00 0.20 0.05 0.00 9 1 -0.12 0.08 0.00 0.02 -0.22 0.00 0.29 0.04 0.00 10 1 0.12 0.08 0.00 -0.04 -0.22 0.00 0.28 -0.05 0.00 19 20 21 A A A Frequencies -- 2719.7050 2722.3709 2744.6475 Red. masses -- 1.0796 1.0847 1.0822 Frc consts -- 4.7050 4.7364 4.8032 IR Inten -- 31.2271 1.1348 48.6246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.04 -0.03 0.00 0.03 -0.02 0.00 2 1 0.14 -0.43 0.00 -0.13 0.42 0.00 -0.07 0.24 0.00 3 1 0.40 0.01 0.00 -0.42 -0.01 0.00 -0.30 -0.01 0.00 4 6 0.01 -0.03 0.00 0.00 0.02 0.00 0.02 -0.04 0.00 5 6 0.01 0.02 0.00 0.00 0.02 0.00 0.02 0.04 0.00 6 6 -0.04 -0.03 0.00 -0.04 -0.03 0.00 0.03 0.02 0.00 7 1 0.13 0.40 0.00 0.14 0.45 0.00 -0.07 -0.24 0.00 8 1 0.37 -0.01 0.00 0.44 -0.01 0.00 -0.29 0.01 0.00 9 1 -0.16 -0.35 0.00 -0.14 -0.30 0.00 -0.23 -0.53 0.00 10 1 -0.17 0.37 0.00 0.13 -0.28 0.00 -0.24 0.55 0.00 22 23 24 A A A Frequencies -- 2754.1009 2782.8491 2789.4222 Red. masses -- 1.0850 1.0552 1.0544 Frc consts -- 4.8490 4.8148 4.8337 IR Inten -- 134.4406 142.0357 73.8540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.04 0.00 2 1 0.06 -0.20 0.00 -0.18 0.46 0.00 -0.17 0.45 0.00 3 1 0.22 0.00 0.00 0.51 -0.02 0.00 0.50 -0.02 0.00 4 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.02 0.00 -0.03 0.04 0.00 0.03 -0.04 0.00 7 1 -0.06 -0.20 0.00 -0.17 -0.45 0.00 0.18 0.46 0.00 8 1 -0.23 0.00 0.00 0.50 0.02 0.00 -0.51 -0.02 0.00 9 1 -0.26 -0.59 0.00 -0.02 -0.04 0.00 0.01 0.02 0.00 10 1 0.25 -0.57 0.00 -0.02 0.04 0.00 -0.01 0.02 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 6 and mass 12.00000 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 1 and mass 1.00783 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 -- 87.15009 307.79246 394.94253 X 1.00000 0.00000 -0.00005 Y 0.00000 1.00000 -0.00017 Z 0.00005 0.00017 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99385 0.28140 0.21931 Rotational constants (GHZ): 20.70843 5.86350 4.56963 1 imaginary frequencies ignored. Zero-point vibrational energy 205880.7 (Joules/Mol) 49.20666 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.46 689.27 804.42 979.23 1310.07 (Kelvin) 1349.11 1418.04 1499.13 1501.85 1509.11 1629.98 1825.42 1869.82 1914.83 1944.67 2553.71 2558.69 3913.04 3916.88 3948.93 3962.53 4003.89 4013.35 Zero-point correction= 0.078416 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052311 Sum of electronic and zero-point Energies= 0.125330 Sum of electronic and thermal Energies= 0.129447 Sum of electronic and thermal Enthalpies= 0.130391 Sum of electronic and thermal Free Energies= 0.099225 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.153 65.595 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.013 8.192 3.836 Vibration 1 0.682 1.705 1.514 Vibration 2 0.836 1.296 0.713 Vibration 3 0.915 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.868457D-24 -24.061252 -55.403080 Total V=0 0.101727D+13 12.007435 27.648141 Vib (Bot) 0.150925D-35 -35.821240 -82.481454 Vib (Bot) 1 0.677746D+00 -0.168933 -0.388982 Vib (Bot) 2 0.349385D+00 -0.456696 -1.051581 Vib (Bot) 3 0.278229D+00 -0.555597 -1.279310 Vib (V=0) 0.176786D+01 0.247447 0.569767 Vib (V=0) 1 0.134222D+01 0.127825 0.294328 Vib (V=0) 2 0.110998D+01 0.045313 0.104338 Vib (V=0) 3 0.107220D+01 0.030275 0.069711 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368448D+05 4.566376 10.514470 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041634 -0.000055574 -0.000000339 2 1 0.000025698 -0.000015736 -0.000000537 3 1 0.000010556 0.000014840 0.000000001 4 6 -0.000029901 0.000127690 -0.000000734 5 6 0.000037132 -0.000007458 -0.000000067 6 6 -0.000022345 -0.000023290 0.000006110 7 1 -0.000024180 -0.000004969 -0.000000667 8 1 0.000040532 0.000008154 -0.000003681 9 1 -0.000023498 0.000002709 -0.000000269 10 1 0.000027640 -0.000046367 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127690 RMS 0.000032445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056521 RMS 0.000022017 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 0.04662 0.08556 0.08612 0.10521 Eigenvalues --- 0.10523 0.11168 0.11555 0.13743 0.16942 Eigenvalues --- 0.26850 0.26928 0.27683 0.27888 0.28080 Eigenvalues --- 0.28151 0.43051 0.77080 0.78368 Eigenvalue 1 is -9.45D-04 should be greater than 0.000000 Eigenvector: D5 D7 D6 D8 D2 1 0.51725 0.49951 0.49948 0.48174 0.02234 D11 D4 D12 D10 D3 1 0.02232 0.01123 0.01121 -0.00756 -0.00752 Angle between quadratic step and forces= 65.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057225 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04220 0.00002 0.00000 0.00008 0.00008 2.04228 R2 2.04163 -0.00001 0.00000 -0.00005 -0.00005 2.04158 R3 2.52325 0.00004 0.00000 0.00009 0.00009 2.52334 R4 2.77463 0.00001 0.00000 0.00012 0.00012 2.77476 R5 2.06876 -0.00005 0.00000 -0.00027 -0.00027 2.06849 R6 2.52333 0.00002 0.00000 0.00002 0.00002 2.52334 R7 2.06856 -0.00001 0.00000 -0.00006 -0.00006 2.06849 R8 2.04222 0.00002 0.00000 0.00005 0.00005 2.04228 R9 2.04145 0.00004 0.00000 0.00013 0.00013 2.04158 A1 1.97438 0.00003 0.00000 0.00031 0.00031 1.97469 A2 2.16121 -0.00002 0.00000 -0.00022 -0.00022 2.16099 A3 2.14760 -0.00001 0.00000 -0.00009 -0.00009 2.14751 A4 2.18714 -0.00006 0.00000 -0.00038 -0.00038 2.18676 A5 2.10083 0.00004 0.00000 0.00032 0.00032 2.10116 A6 1.99522 0.00001 0.00000 0.00006 0.00006 1.99527 A7 2.18683 -0.00002 0.00000 -0.00008 -0.00008 2.18676 A8 1.99543 -0.00001 0.00000 -0.00016 -0.00016 1.99527 A9 2.10092 0.00003 0.00000 0.00024 0.00024 2.10116 A10 2.16114 -0.00002 0.00000 -0.00015 -0.00015 2.16099 A11 2.14759 0.00000 0.00000 -0.00009 -0.00009 2.14751 A12 1.97445 0.00002 0.00000 0.00024 0.00024 1.97469 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14152 D3 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D4 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D5 -0.00086 0.00000 0.00000 -0.00086 -0.00086 -0.00171 D6 3.14078 0.00000 0.00000 -0.00084 -0.00084 3.13994 D7 3.14075 0.00000 0.00000 -0.00081 -0.00081 3.13994 D8 -0.00080 0.00000 0.00000 -0.00080 -0.00080 -0.00159 D9 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D10 -3.14147 0.00000 0.00000 -0.00010 -0.00010 -3.14157 D11 3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14152 D12 0.00008 0.00000 0.00000 -0.00011 -0.00011 -0.00004 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001368 0.001800 YES RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-5.228258D-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) 1.3352 -DE/DX = 0.0 ! ! R4 R(4,5) 1.4683 -DE/DX = 0.0 ! ! R5 R(4,10) 1.0947 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.3353 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0946 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0807 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0803 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1234 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8284 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0483 -DE/DX = 0.0 ! ! A4 A(1,4,5) 125.3138 -DE/DX = -0.0001 ! ! A5 A(1,4,10) 120.3688 -DE/DX = 0.0 ! ! A6 A(5,4,10) 114.3174 -DE/DX = 0.0 ! ! A7 A(4,5,6) 125.2964 -DE/DX = 0.0 ! ! A8 A(4,5,9) 114.3298 -DE/DX = 0.0 ! ! A9 A(6,5,9) 120.3739 -DE/DX = 0.0 ! ! A10 A(5,6,7) 123.8244 -DE/DX = 0.0 ! ! A11 A(5,6,8) 123.0481 -DE/DX = 0.0 ! ! A12 A(7,6,8) 113.1275 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0003 -DE/DX = 0.0 ! ! D2 D(2,1,4,10) 179.9989 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9997 -DE/DX = 0.0 ! ! D4 D(3,1,4,10) -0.0005 -DE/DX = 0.0 ! ! D5 D(1,4,5,6) -0.0491 -DE/DX = 0.0 ! ! D6 D(1,4,5,9) 179.9536 -DE/DX = 0.0 ! ! D7 D(10,4,5,6) 179.9517 -DE/DX = 0.0 ! ! D8 D(10,4,5,9) -0.0456 -DE/DX = 0.0 ! ! D9 D(4,5,6,7) 0.0016 -DE/DX = 0.0 ! ! D10 D(4,5,6,8) -179.9928 -DE/DX = 0.0 ! ! D11 D(9,5,6,7) 179.9988 -DE/DX = 0.0 ! ! D12 D(9,5,6,8) 0.0044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-126|Freq|RPM6|ZDO|C4H6|MK2815|31-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.581738416,-0.092522012,-0.0002002577|H,-3.347 5652818,-1.1475311888,-0.0008836964|H,-4.6436572901,0.1063774832,0.000 0267751|C,-2.6599647709,0.8735107857,0.0003057463|C,-1.2072308844,0.66 0462611,0.0000250281|C,-0.6019946599,-0.5297818123,0.0001573204|H,-1.1 295915925,-1.4729407054,0.0004648997|H,0.472187569,-0.6444809996,0.000 0543839|H,-0.6163020689,1.5818874319,-0.0002711282|H,-2.9612440844,1.9 259803864,0.0009766489||Version=EM64W-G09RevD.01|State=1-A|HF=0.046914 2|RMSD=1.119e-009|RMSF=3.245e-005|ZeroPoint=0.0784158|Thermal=0.082533 |Dipole=0.0040971,0.0282682,0.0000396|DipoleDeriv=-0.5025429,0.0318414 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Brandt Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 13:46:58 2017.