Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10376. 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 20-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1 \butadiene_opt+freq.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 -3.76728 0.83511 1.11559 C -3.37997 0.2322 0. H -4.36088 1.75914 1.1156 H -3.52051 0.45093 2.11443 H -3.62674 0.61638 -0.99884 C -2.54764 -1.0635 -0.00003 C -2.16033 -1.66645 1.11554 H -2.30084 -1.44764 -0.99888 H -1.56673 -2.59048 1.11554 H -2.40713 -1.28231 2.1144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.7159 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 122.7153 estimate D2E/DX2 ! ! A8 A(2,6,8) 114.5667 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0016 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9988 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9998 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -0.0002 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -179.999 estimate D2E/DX2 ! ! D7 D(5,2,6,7) 179.9996 estimate D2E/DX2 ! ! D8 D(5,2,6,8) 0.0006 estimate D2E/DX2 ! ! D9 D(2,6,7,9) -179.9991 estimate D2E/DX2 ! ! D10 D(2,6,7,10) 0.0013 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.0002 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9998 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 -3.767283 0.835114 1.115586 2 6 0 -3.379966 0.232198 0.000000 3 1 0 -4.360884 1.759142 1.115605 4 1 0 -3.520508 0.450931 2.114429 5 1 0 -3.626738 0.616383 -0.998843 6 6 0 -2.547636 -1.063497 -0.000027 7 6 0 -2.160326 -1.666448 1.115542 8 1 0 -2.300837 -1.447637 -0.998880 9 1 0 -1.566728 -2.590478 1.115535 10 1 0 -2.407127 -1.282310 2.114396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130353 1.098263 2.513117 3.119474 0.000000 6 C 2.517311 1.540000 3.535505 2.776850 2.232508 7 C 2.973235 2.517303 4.071502 2.707613 3.439812 8 H 3.439823 2.232516 4.358700 3.845107 2.453200 9 H 4.071502 3.535499 5.169768 3.750362 4.358692 10 H 2.707606 2.776837 3.750357 2.060035 3.845094 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 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 -1.486620 -0.520600 0.000005 2 6 0 -0.769997 0.594974 -0.000001 3 1 0 -2.584886 -0.520601 -0.000013 4 1 0 -1.030024 -1.519450 0.000005 5 1 0 -1.226593 1.593825 0.000002 6 6 0 0.770003 0.594976 -0.000004 7 6 0 1.486615 -0.520605 0.000000 8 1 0 1.226607 1.593822 0.000009 9 1 0 2.584882 -0.520616 0.000013 10 1 0 1.030010 -1.519451 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9705442 5.8827046 4.5441412 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 70.4339253833 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=887849. 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) = 0.510449900367E-01 A.U. after 12 cycles NFock= 11 Conv=0.17D-08 -V/T= 1.0039 ********************************************************************** 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 -- -1.02349 -0.93489 -0.79274 -0.67213 -0.61640 Alpha occ. eigenvalues -- -0.54613 -0.52024 -0.45782 -0.43129 -0.43128 Alpha occ. eigenvalues -- -0.35672 Alpha virt. eigenvalues -- 0.01824 0.07206 0.14683 0.19110 0.21060 Alpha virt. eigenvalues -- 0.21548 0.21807 0.22508 0.22921 0.23235 Alpha virt. eigenvalues -- 0.24412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.336194 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.109518 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847749 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.844695 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861844 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.109519 7 C 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.336194 0.000000 0.000000 0.000000 8 H 0.000000 0.861843 0.000000 0.000000 9 H 0.000000 0.000000 0.847749 0.000000 10 H 0.000000 0.000000 0.000000 0.844695 Mulliken charges: 1 1 C -0.336194 2 C -0.109518 3 H 0.152251 4 H 0.155305 5 H 0.138156 6 C -0.109519 7 C -0.336194 8 H 0.138157 9 H 0.152251 10 H 0.155305 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028639 2 C 0.028639 6 C 0.028639 7 C -0.028639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0735 Z= 0.0000 Tot= 0.0735 N-N= 7.043392538327D+01 E-N=-1.141453767974D+02 KE=-1.305412491922D+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 -0.004635767 0.007212747 0.009431523 2 6 0.022776854 -0.035456307 -0.009340269 3 1 0.004980873 -0.007751830 0.001646271 4 1 -0.003084818 0.004802831 -0.006633075 5 1 0.002061021 -0.003209230 0.004893745 6 6 -0.022775236 0.035457875 -0.009336842 7 6 0.004633836 -0.007215329 0.009431369 8 1 -0.002062123 0.003209282 0.004893918 9 1 -0.004980217 0.007752153 0.001646548 10 1 0.003085578 -0.004802193 -0.006633189 ------------------------------------------------------------------- Cartesian Forces: Max 0.035457875 RMS 0.012188322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040887796 RMS 0.008268389 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 0.01763 0.01763 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.33875 0.60481 0.60481 RFO step: Lambda=-7.52450107D-03 EMin= 2.36824049D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04022645 RMS(Int)= 0.00043735 Iteration 2 RMS(Cart)= 0.00055534 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00648 0.00000 0.01058 0.01058 2.51620 R2 2.07542 -0.00921 0.00000 -0.02661 -0.02661 2.04881 R3 2.07542 -0.00841 0.00000 -0.02428 -0.02428 2.05114 R4 2.07542 -0.00604 0.00000 -0.01743 -0.01743 2.05798 R5 2.91018 -0.04089 0.00000 -0.13969 -0.13969 2.77049 R6 2.50562 0.00648 0.00000 0.01058 0.01058 2.51620 R7 2.07542 -0.00604 0.00000 -0.01743 -0.01743 2.05798 R8 2.07542 -0.00921 0.00000 -0.02661 -0.02661 2.04881 R9 2.07542 -0.00841 0.00000 -0.02428 -0.02428 2.05114 A1 2.14180 0.00059 0.00000 0.00355 0.00355 2.14535 A2 2.14183 0.00223 0.00000 0.01330 0.01330 2.15513 A3 1.99956 -0.00282 0.00000 -0.01685 -0.01685 1.98271 A4 2.14183 -0.00111 0.00000 -0.00253 -0.00253 2.13931 A5 2.14180 0.00519 0.00000 0.02282 0.02282 2.16462 A6 1.99956 -0.00408 0.00000 -0.02029 -0.02029 1.97926 A7 2.14179 0.00519 0.00000 0.02283 0.02283 2.16461 A8 1.99957 -0.00409 0.00000 -0.02030 -0.02030 1.97927 A9 2.14183 -0.00111 0.00000 -0.00252 -0.00252 2.13931 A10 2.14180 0.00059 0.00000 0.00355 0.00355 2.14535 A11 2.14183 0.00223 0.00000 0.01330 0.01330 2.15513 A12 1.99956 -0.00282 0.00000 -0.01685 -0.01685 1.98271 D1 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D2 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D3 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D7 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.040888 0.000450 NO RMS Force 0.008268 0.000300 NO Maximum Displacement 0.096974 0.001800 NO RMS Displacement 0.040208 0.001200 NO Predicted change in Energy=-3.859181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.762665 0.827911 1.114287 2 6 0 -3.359992 0.201102 0.010703 3 1 0 -4.348536 1.739929 1.093412 4 1 0 -3.538197 0.478468 2.117100 5 1 0 -3.593779 0.565069 -0.988735 6 6 0 -2.567605 -1.032396 0.010681 7 6 0 -2.164949 -1.659250 1.114246 8 1 0 -2.333800 -1.396320 -0.988767 9 1 0 -1.579077 -2.571267 1.093344 10 1 0 -2.389433 -1.309848 2.117070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331515 0.000000 3 H 1.084185 2.125433 0.000000 4 H 1.085417 2.132041 1.815453 0.000000 5 H 2.126102 1.089038 2.507048 3.107539 0.000000 6 C 2.471205 1.466082 3.468402 2.767988 2.145638 7 C 2.956124 2.471203 4.040162 2.731550 3.378118 8 H 3.378120 2.145640 4.269741 3.822540 2.331222 9 H 4.040162 3.468401 5.124092 3.766578 4.269740 10 H 2.731548 2.767985 3.766577 2.125496 3.822537 6 7 8 9 10 6 C 0.000000 7 C 1.331515 0.000000 8 H 1.089038 2.126102 0.000000 9 H 2.125434 1.084185 2.507049 0.000000 10 H 2.132041 1.085417 3.107539 1.815453 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 -1.478062 -0.516168 0.000001 2 6 0 -0.733040 0.587405 -0.000002 3 1 0 -2.562046 -0.495278 -0.000002 4 1 0 -1.062750 -1.518987 0.000011 5 1 0 -1.165609 1.586849 -0.000003 6 6 0 0.733042 0.587406 0.000002 7 6 0 1.478061 -0.516170 -0.000001 8 1 0 1.165612 1.586848 0.000005 9 1 0 2.562045 -0.495282 0.000003 10 1 0 1.062746 -1.518988 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3103004 6.0470577 4.6597067 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 70.9074229380 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: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\butadiene_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.473746713065E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 -0.003593916 0.005594945 0.003422589 2 6 0.001096988 -0.001707002 -0.001595096 3 1 0.000993671 -0.001546849 0.000705163 4 1 -0.000877118 0.001364986 -0.001681891 5 1 -0.002081656 0.003239970 -0.000850995 6 6 -0.001096689 0.001706956 -0.001593579 7 6 0.003593861 -0.005595023 0.003421888 8 1 0.002081506 -0.003239906 -0.000851275 9 1 -0.000993723 0.001546864 0.000705169 10 1 0.000877075 -0.001364940 -0.001681973 ------------------------------------------------------------------- Cartesian Forces: Max 0.005595023 RMS 0.002415005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008255745 RMS 0.002869676 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= -3.67D-03 DEPred=-3.86D-03 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D-01 4.8153D-01 Trust test= 9.51D-01 RLast= 1.61D-01 DXMaxT set to 4.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01773 0.01773 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.15208 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16292 0.19795 0.22000 Eigenvalues --- 0.32210 0.33205 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.39280 0.60319 0.60481 RFO step: Lambda=-8.29809299D-04 EMin= 2.36824049D-03 Quartic linear search produced a step of -0.06823. Iteration 1 RMS(Cart)= 0.03694591 RMS(Int)= 0.00029318 Iteration 2 RMS(Cart)= 0.00035442 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51620 0.00563 -0.00072 0.01060 0.00988 2.52608 R2 2.04881 -0.00185 0.00182 -0.01010 -0.00829 2.04053 R3 2.05114 -0.00217 0.00166 -0.01055 -0.00889 2.04225 R4 2.05798 0.00231 0.00119 0.00305 0.00424 2.06222 R5 2.77049 0.00826 0.00953 0.00021 0.00975 2.78024 R6 2.51620 0.00563 -0.00072 0.01060 0.00988 2.52608 R7 2.05798 0.00231 0.00119 0.00305 0.00424 2.06222 R8 2.04881 -0.00185 0.00182 -0.01010 -0.00829 2.04053 R9 2.05114 -0.00217 0.00166 -0.01055 -0.00889 2.04225 A1 2.14535 0.00033 -0.00024 0.00262 0.00238 2.14773 A2 2.15513 0.00071 -0.00091 0.00681 0.00590 2.16103 A3 1.98271 -0.00104 0.00115 -0.00943 -0.00828 1.97442 A4 2.13931 -0.00564 0.00017 -0.02942 -0.02925 2.11006 A5 2.16462 0.00471 -0.00156 0.02432 0.02277 2.18738 A6 1.97926 0.00093 0.00138 0.00510 0.00648 1.98574 A7 2.16461 0.00471 -0.00156 0.02433 0.02277 2.18738 A8 1.97927 0.00093 0.00139 0.00509 0.00648 1.98574 A9 2.13931 -0.00564 0.00017 -0.02942 -0.02925 2.11006 A10 2.14535 0.00033 -0.00024 0.00262 0.00238 2.14773 A11 2.15513 0.00071 -0.00091 0.00681 0.00590 2.16103 A12 1.98271 -0.00104 0.00115 -0.00943 -0.00828 1.97442 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.008256 0.000450 NO RMS Force 0.002870 0.000300 NO Maximum Displacement 0.097183 0.001800 NO RMS Displacement 0.036880 0.001200 NO Predicted change in Energy=-4.322092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.779166 0.853600 1.111904 2 6 0 -3.361384 0.203273 0.021303 3 1 0 -4.362317 1.761384 1.069111 4 1 0 -3.571233 0.529895 2.121813 5 1 0 -3.599161 0.573437 -0.977363 6 6 0 -2.566209 -1.034564 0.021283 7 6 0 -2.148448 -1.684940 1.111863 8 1 0 -2.328421 -1.404688 -0.977394 9 1 0 -1.565298 -2.592723 1.069041 10 1 0 -2.356396 -1.361276 2.121782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336742 0.000000 3 H 1.079800 2.127787 0.000000 4 H 1.080712 2.136085 1.802931 0.000000 5 H 2.115639 1.091280 2.486298 3.099607 0.000000 6 C 2.495172 1.471239 3.484433 2.805322 2.156374 7 C 3.017189 2.495172 4.096364 2.819540 3.401426 8 H 3.401426 2.156374 4.283565 3.859051 2.351119 9 H 4.096364 3.484433 5.175091 3.857829 4.283566 10 H 2.819540 2.805321 3.857829 2.247744 3.859051 6 7 8 9 10 6 C 0.000000 7 C 1.336742 0.000000 8 H 1.091280 2.115639 0.000000 9 H 2.127788 1.079800 2.486299 0.000000 10 H 2.136085 1.080712 3.099607 1.802931 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 -1.508595 -0.511047 0.000001 2 6 0 -0.735619 0.579544 -0.000002 3 1 0 -2.587545 -0.468239 -0.000003 4 1 0 -1.123872 -1.520961 0.000011 5 1 0 -1.175559 1.578215 -0.000011 6 6 0 0.735620 0.579544 0.000003 7 6 0 1.508595 -0.511047 -0.000002 8 1 0 1.175559 1.578215 0.000007 9 1 0 2.587545 -0.468240 0.000001 10 1 0 1.123872 -1.520961 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6767221 5.8469346 4.5580232 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 70.6740360343 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: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\butadiene_opt+freq.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=887849. 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) = 0.469543526045E-01 A.U. after 10 cycles NFock= 9 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 0.000800758 -0.001245845 -0.001974478 2 6 0.000829499 -0.001291665 0.003142462 3 1 -0.000111604 0.000173586 -0.000109294 4 1 0.000052518 -0.000081939 -0.000131435 5 1 -0.000821891 0.001279544 -0.000927300 6 6 -0.000830036 0.001291249 0.003142894 7 6 -0.000800251 0.001246291 -0.001974567 8 1 0.000822150 -0.001279461 -0.000927536 9 1 0.000111490 -0.000173645 -0.000109322 10 1 -0.000052633 0.000081885 -0.000131425 ------------------------------------------------------------------- Cartesian Forces: Max 0.003142894 RMS 0.001199424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002600788 RMS 0.000870429 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.20D-04 DEPred=-4.32D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 6.06D-02 DXNew= 8.0983D-01 1.8177D-01 Trust test= 9.72D-01 RLast= 6.06D-02 DXMaxT set to 4.82D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01744 0.01744 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.12068 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16160 0.21011 0.22000 Eigenvalues --- 0.31691 0.33873 0.33875 0.33875 0.33875 Eigenvalues --- 0.34697 0.39330 0.60481 0.70660 RFO step: Lambda=-6.98780681D-05 EMin= 2.36824049D-03 Quartic linear search produced a step of -0.01905. Iteration 1 RMS(Cart)= 0.00422406 RMS(Int)= 0.00001695 Iteration 2 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52608 -0.00260 -0.00019 -0.00309 -0.00328 2.52280 R2 2.04053 0.00021 0.00016 -0.00045 -0.00029 2.04024 R3 2.04225 -0.00009 0.00017 -0.00136 -0.00119 2.04106 R4 2.06222 0.00146 -0.00008 0.00456 0.00448 2.06670 R5 2.78024 -0.00139 -0.00019 -0.00466 -0.00485 2.77539 R6 2.52608 -0.00260 -0.00019 -0.00309 -0.00328 2.52280 R7 2.06222 0.00146 -0.00008 0.00456 0.00448 2.06670 R8 2.04053 0.00021 0.00016 -0.00045 -0.00029 2.04024 R9 2.04225 -0.00009 0.00017 -0.00136 -0.00119 2.04106 A1 2.14773 -0.00004 -0.00005 0.00001 -0.00004 2.14769 A2 2.16103 -0.00012 -0.00011 -0.00002 -0.00013 2.16090 A3 1.97442 0.00016 0.00016 0.00001 0.00017 1.97459 A4 2.11006 -0.00081 0.00056 -0.00847 -0.00791 2.10215 A5 2.18738 -0.00048 -0.00043 0.00043 0.00000 2.18738 A6 1.98574 0.00129 -0.00012 0.00803 0.00791 1.99365 A7 2.18738 -0.00048 -0.00043 0.00043 0.00000 2.18738 A8 1.98574 0.00129 -0.00012 0.00803 0.00791 1.99365 A9 2.11006 -0.00081 0.00056 -0.00847 -0.00791 2.10215 A10 2.14773 -0.00004 -0.00005 0.00001 -0.00004 2.14769 A11 2.16103 -0.00012 -0.00011 -0.00002 -0.00013 2.16090 A12 1.97442 0.00016 0.00016 0.00001 0.00017 1.97459 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D6 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002601 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.012040 0.001800 NO RMS Displacement 0.004230 0.001200 NO Predicted change in Energy=-3.517116D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.777928 0.851675 1.111202 2 6 0 -3.360693 0.202192 0.022016 3 1 0 -4.360995 1.759328 1.068376 4 1 0 -3.570043 0.528046 2.120471 5 1 0 -3.603257 0.579808 -0.975298 6 6 0 -2.566905 -1.033486 0.021996 7 6 0 -2.149686 -1.683015 1.111162 8 1 0 -2.324323 -1.411059 -0.975330 9 1 0 -1.566617 -2.590665 1.068307 10 1 0 -2.357586 -1.359428 2.120441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335006 0.000000 3 H 1.079646 2.126064 0.000000 4 H 1.080082 2.133899 1.802378 0.000000 5 H 2.111375 1.093649 2.478314 3.096381 0.000000 6 C 2.491341 1.468672 3.480443 2.801476 2.161328 7 C 3.012611 2.491341 4.091631 2.815122 3.403902 8 H 3.403902 2.161328 4.286738 3.859525 2.366268 9 H 4.091631 3.480443 5.170202 3.853197 4.286738 10 H 2.815122 2.801476 3.853197 2.243348 3.859525 6 7 8 9 10 6 C 0.000000 7 C 1.335006 0.000000 8 H 1.093649 2.111375 0.000000 9 H 2.126064 1.079646 2.478314 0.000000 10 H 2.133899 1.080082 3.096380 1.802378 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 -1.506305 -0.510341 0.000002 2 6 0 -0.734336 0.578835 -0.000003 3 1 0 -2.585101 -0.467501 -0.000002 4 1 0 -1.121674 -1.519616 0.000012 5 1 0 -1.183134 1.576155 -0.000012 6 6 0 0.734336 0.578835 0.000003 7 6 0 1.506305 -0.510341 -0.000002 8 1 0 1.183134 1.576155 0.000014 9 1 0 2.585101 -0.467501 0.000003 10 1 0 1.121674 -1.519615 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7273930 5.8611977 4.5691534 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 70.7084245943 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: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\butadiene_opt+freq.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=887849. 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) = 0.469168058534E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-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 0.000035807 -0.000055838 0.000052611 2 6 0.000298573 -0.000464886 0.000039576 3 1 -0.000213842 0.000332925 -0.000023095 4 1 0.000069406 -0.000108002 0.000345587 5 1 -0.000172213 0.000268078 -0.000414671 6 6 -0.000298505 0.000465016 0.000039601 7 6 -0.000035826 0.000055801 0.000052641 8 1 0.000172182 -0.000268140 -0.000414742 9 1 0.000213841 -0.000332937 -0.000023109 10 1 -0.000069423 0.000107983 0.000345601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465016 RMS 0.000242291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508978 RMS 0.000220100 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.75D-05 DEPred=-3.52D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.0983D-01 5.5191D-02 Trust test= 1.07D+00 RLast= 1.84D-02 DXMaxT set to 4.82D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.01732 0.01732 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11350 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16050 0.20641 0.22000 Eigenvalues --- 0.30976 0.33077 0.33875 0.33875 0.33875 Eigenvalues --- 0.33893 0.39639 0.60481 0.77387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.74304516D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07291 -0.07291 Iteration 1 RMS(Cart)= 0.00131391 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52280 0.00042 -0.00024 0.00084 0.00060 2.52339 R2 2.04024 0.00040 -0.00002 0.00119 0.00117 2.04140 R3 2.04106 0.00037 -0.00009 0.00112 0.00103 2.04209 R4 2.06670 0.00051 0.00033 0.00152 0.00184 2.06854 R5 2.77539 -0.00003 -0.00035 -0.00021 -0.00056 2.77483 R6 2.52280 0.00042 -0.00024 0.00084 0.00060 2.52339 R7 2.06670 0.00051 0.00033 0.00152 0.00184 2.06854 R8 2.04024 0.00040 -0.00002 0.00119 0.00117 2.04140 R9 2.04106 0.00037 -0.00009 0.00112 0.00103 2.04209 A1 2.14769 -0.00001 0.00000 -0.00007 -0.00007 2.14762 A2 2.16090 0.00001 -0.00001 0.00010 0.00009 2.16099 A3 1.97459 0.00000 0.00001 -0.00003 -0.00002 1.97457 A4 2.10215 -0.00005 -0.00058 -0.00041 -0.00099 2.10116 A5 2.18738 -0.00016 0.00000 -0.00066 -0.00066 2.18672 A6 1.99365 0.00020 0.00058 0.00107 0.00165 1.99530 A7 2.18738 -0.00016 0.00000 -0.00066 -0.00066 2.18672 A8 1.99365 0.00020 0.00058 0.00107 0.00165 1.99530 A9 2.10215 -0.00005 -0.00058 -0.00041 -0.00099 2.10116 A10 2.14769 -0.00001 0.00000 -0.00007 -0.00007 2.14762 A11 2.16090 0.00001 -0.00001 0.00010 0.00009 2.16099 A12 1.97459 0.00000 0.00001 -0.00003 -0.00002 1.97457 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D7 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.003014 0.001800 NO RMS Displacement 0.001314 0.001200 NO Predicted change in Energy=-2.527905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.777556 0.851099 1.111358 2 6 0 -3.360613 0.202067 0.021404 3 1 0 -4.360972 1.759291 1.069146 4 1 0 -3.569252 0.526824 2.120917 5 1 0 -3.604287 0.581402 -0.976058 6 6 0 -2.566983 -1.033360 0.021384 7 6 0 -2.150057 -1.682437 1.111318 8 1 0 -2.323294 -1.412654 -0.976090 9 1 0 -1.566642 -2.590629 1.069076 10 1 0 -2.358377 -1.358206 2.120887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335322 0.000000 3 H 1.080264 2.126835 0.000000 4 H 1.080627 2.134703 1.803335 0.000000 5 H 2.111886 1.094624 2.478477 3.097654 0.000000 6 C 2.490926 1.468376 3.480675 2.801206 2.162948 7 C 3.011238 2.490926 4.090894 2.813226 3.405421 8 H 3.405421 2.162948 4.289097 3.860756 2.370064 9 H 4.090894 3.480675 5.170114 3.851666 4.289097 10 H 2.813226 2.801206 3.851666 2.240437 3.860756 6 7 8 9 10 6 C 0.000000 7 C 1.335322 0.000000 8 H 1.094624 2.111886 0.000000 9 H 2.126835 1.080264 2.478477 0.000000 10 H 2.134703 1.080627 3.097654 1.803335 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 -1.505619 -0.510649 0.000003 2 6 0 -0.734188 0.579295 -0.000004 3 1 0 -2.585057 -0.468422 -0.000003 4 1 0 -1.120218 -1.520214 0.000017 5 1 0 -1.185032 1.576762 -0.000018 6 6 0 0.734188 0.579295 0.000005 7 6 0 1.505619 -0.510649 -0.000003 8 1 0 1.185032 1.576762 0.000017 9 1 0 2.585057 -0.468422 0.000002 10 1 0 1.120218 -1.520214 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7023013 5.8647899 4.5701144 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 70.7016127789 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: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\butadiene_opt+freq.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=887849. 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) = 0.469142166719E-01 A.U. after 9 cycles NFock= 8 Conv=0.17D-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 0.000024462 -0.000038022 -0.000060360 2 6 0.000002258 -0.000003426 0.000011770 3 1 -0.000025884 0.000040266 -0.000014273 4 1 0.000013371 -0.000020808 0.000048805 5 1 0.000004594 -0.000007186 0.000014062 6 6 -0.000002310 0.000003399 0.000011766 7 6 -0.000024502 0.000038001 -0.000060361 8 1 -0.000004552 0.000007204 0.000014064 9 1 0.000025909 -0.000040250 -0.000014275 10 1 -0.000013346 0.000020823 0.000048803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060361 RMS 0.000027811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054417 RMS 0.000021584 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.59D-06 DEPred=-2.53D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-03 DXNew= 8.0983D-01 1.3736D-02 Trust test= 1.02D+00 RLast= 4.58D-03 DXMaxT set to 4.82D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01730 0.01730 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11323 0.15913 0.16000 Eigenvalues --- 0.16000 0.16000 0.16067 0.20899 0.22000 Eigenvalues --- 0.30411 0.32386 0.33875 0.33875 0.33875 Eigenvalues --- 0.33884 0.39515 0.60481 0.79408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.61900933D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02574 -0.02635 0.00060 Iteration 1 RMS(Cart)= 0.00008407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52339 -0.00003 0.00002 -0.00007 -0.00005 2.52334 R2 2.04140 0.00005 0.00003 0.00013 0.00016 2.04156 R3 2.04209 0.00005 0.00003 0.00015 0.00018 2.04227 R4 2.06854 -0.00002 0.00004 -0.00008 -0.00004 2.06850 R5 2.77483 -0.00003 -0.00001 -0.00005 -0.00006 2.77476 R6 2.52339 -0.00003 0.00002 -0.00007 -0.00005 2.52334 R7 2.06854 -0.00002 0.00004 -0.00008 -0.00004 2.06850 R8 2.04140 0.00005 0.00003 0.00013 0.00016 2.04156 R9 2.04209 0.00005 0.00003 0.00015 0.00018 2.04227 A1 2.14762 -0.00001 0.00000 -0.00008 -0.00008 2.14754 A2 2.16099 0.00000 0.00000 0.00000 0.00000 2.16100 A3 1.97457 0.00001 0.00000 0.00008 0.00008 1.97465 A4 2.10116 0.00000 -0.00002 0.00002 0.00000 2.10116 A5 2.18672 0.00001 -0.00002 0.00004 0.00002 2.18674 A6 1.99530 0.00000 0.00004 -0.00005 -0.00002 1.99529 A7 2.18672 0.00001 -0.00002 0.00004 0.00002 2.18674 A8 1.99530 0.00000 0.00004 -0.00005 -0.00002 1.99529 A9 2.10116 0.00000 -0.00002 0.00002 0.00000 2.10116 A10 2.14762 -0.00001 0.00000 -0.00008 -0.00008 2.14754 A11 2.16099 0.00000 0.00000 0.00000 0.00000 2.16100 A12 1.97457 0.00001 0.00000 0.00008 0.00008 1.97465 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D6 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D7 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D8 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000241 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-2.309615D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0803 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0806 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4684 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3353 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0946 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0803 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0806 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 123.0495 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8159 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.1346 -DE/DX = 0.0 ! ! A4 A(1,2,5) 120.3878 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.2898 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.3224 -DE/DX = 0.0 ! ! A7 A(2,6,7) 125.2898 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.3224 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3878 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.0495 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8159 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.1346 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -180.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0013 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -179.9988 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -179.9987 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 0.0011 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) -180.0001 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 180.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.777556 0.851099 1.111358 2 6 0 -3.360613 0.202067 0.021404 3 1 0 -4.360972 1.759291 1.069146 4 1 0 -3.569252 0.526824 2.120917 5 1 0 -3.604287 0.581402 -0.976058 6 6 0 -2.566983 -1.033360 0.021384 7 6 0 -2.150057 -1.682437 1.111318 8 1 0 -2.323294 -1.412654 -0.976090 9 1 0 -1.566642 -2.590629 1.069076 10 1 0 -2.358377 -1.358206 2.120887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335322 0.000000 3 H 1.080264 2.126835 0.000000 4 H 1.080627 2.134703 1.803335 0.000000 5 H 2.111886 1.094624 2.478477 3.097654 0.000000 6 C 2.490926 1.468376 3.480675 2.801206 2.162948 7 C 3.011238 2.490926 4.090894 2.813226 3.405421 8 H 3.405421 2.162948 4.289097 3.860756 2.370064 9 H 4.090894 3.480675 5.170114 3.851666 4.289097 10 H 2.813226 2.801206 3.851666 2.240437 3.860756 6 7 8 9 10 6 C 0.000000 7 C 1.335322 0.000000 8 H 1.094624 2.111886 0.000000 9 H 2.126835 1.080264 2.478477 0.000000 10 H 2.134703 1.080627 3.097654 1.803335 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 -1.505619 -0.510649 0.000003 2 6 0 -0.734188 0.579295 -0.000004 3 1 0 -2.585057 -0.468422 -0.000003 4 1 0 -1.120218 -1.520214 0.000017 5 1 0 -1.185032 1.576762 -0.000018 6 6 0 0.734188 0.579295 0.000005 7 6 0 1.505619 -0.510649 -0.000003 8 1 0 1.185032 1.576762 0.000017 9 1 0 2.585057 -0.468422 0.000002 10 1 0 1.120218 -1.520214 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7023013 5.8647899 4.5701144 ********************************************************************** 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 -- -1.03446 -0.94038 -0.80969 -0.67673 -0.62061 Alpha occ. eigenvalues -- -0.55082 -0.52090 -0.45604 -0.43940 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07395 0.16136 0.18989 0.21342 Alpha virt. eigenvalues -- 0.21557 0.21593 0.23008 0.23273 0.23403 Alpha virt. eigenvalues -- 0.24475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323743 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113686 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851745 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848488 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862338 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113686 7 C 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.323743 0.000000 0.000000 0.000000 8 H 0.000000 0.862338 0.000000 0.000000 9 H 0.000000 0.000000 0.851745 0.000000 10 H 0.000000 0.000000 0.000000 0.848488 Mulliken charges: 1 1 C -0.323743 2 C -0.113686 3 H 0.148255 4 H 0.151512 5 H 0.137662 6 C -0.113686 7 C -0.323743 8 H 0.137662 9 H 0.148255 10 H 0.151512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023976 2 C 0.023976 6 C 0.023976 7 C -0.023976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0726 Z= 0.0000 Tot= 0.0726 N-N= 7.070161277894D+01 E-N=-1.145179146686D+02 KE=-1.311522916753D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C4H6|HDA14|20-Jan-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.7775559929,0.8510985249,1.1113581219|C,-3.360613166 4,0.2020665904,0.0214036902|H,-4.3609720829,1.759290772,1.0691455723|H ,-3.5692522353,0.5268242557,2.1209172882|H,-3.6042871591,0.5814022095, -0.9760576432|C,-2.5669828462,-1.0333595235,0.0213839679|C,-2.15005748 61,-1.682437491,1.1113176701|H,-2.3232939835,-1.4126536579,-0.97608950 53|H,-1.5666416065,-2.5906285229,1.06907612|H,-2.3583772312,-1.3582057 372,2.1208871979||Version=EM64W-G09RevD.01|State=1-A|HF=0.0469142|RMSD =1.651e-009|RMSF=2.781e-005|Dipole=-0.0000003,0.0000003,-0.0285731|PG= C01 [X(C4H6)]||@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 20 15:26:58 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: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\butadiene_opt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.7775559929,0.8510985249,1.1113581219 C,0,-3.3606131664,0.2020665904,0.0214036902 H,0,-4.3609720829,1.759290772,1.0691455723 H,0,-3.5692522353,0.5268242557,2.1209172882 H,0,-3.6042871591,0.5814022095,-0.9760576432 C,0,-2.5669828462,-1.0333595235,0.0213839679 C,0,-2.1500574861,-1.682437491,1.1113176701 H,0,-2.3232939835,-1.4126536579,-0.9760895053 H,0,-1.5666416065,-2.5906285229,1.06907612 H,0,-2.3583772312,-1.3582057372,2.1208871979 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0803 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0806 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4684 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3353 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0946 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0803 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.0495 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8159 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 113.1346 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 120.3878 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 125.2898 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 114.3224 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 125.2898 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 114.3224 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.3878 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 123.0495 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.8159 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 113.1346 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -180.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) 0.0013 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) -179.9988 calculate D2E/DX2 analytically ! ! D7 D(5,2,6,7) -179.9987 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,8) 0.0011 calculate D2E/DX2 analytically ! ! D9 D(2,6,7,9) 179.9999 calculate D2E/DX2 analytically ! ! D10 D(2,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) -179.9999 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 -3.777556 0.851099 1.111358 2 6 0 -3.360613 0.202067 0.021404 3 1 0 -4.360972 1.759291 1.069146 4 1 0 -3.569252 0.526824 2.120917 5 1 0 -3.604287 0.581402 -0.976058 6 6 0 -2.566983 -1.033360 0.021384 7 6 0 -2.150057 -1.682437 1.111318 8 1 0 -2.323294 -1.412654 -0.976090 9 1 0 -1.566642 -2.590629 1.069076 10 1 0 -2.358377 -1.358206 2.120887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335322 0.000000 3 H 1.080264 2.126835 0.000000 4 H 1.080627 2.134703 1.803335 0.000000 5 H 2.111886 1.094624 2.478477 3.097654 0.000000 6 C 2.490926 1.468376 3.480675 2.801206 2.162948 7 C 3.011238 2.490926 4.090894 2.813226 3.405421 8 H 3.405421 2.162948 4.289097 3.860756 2.370064 9 H 4.090894 3.480675 5.170114 3.851666 4.289097 10 H 2.813226 2.801206 3.851666 2.240437 3.860756 6 7 8 9 10 6 C 0.000000 7 C 1.335322 0.000000 8 H 1.094624 2.111886 0.000000 9 H 2.126835 1.080264 2.478477 0.000000 10 H 2.134703 1.080627 3.097654 1.803335 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 -1.505619 -0.510649 0.000003 2 6 0 -0.734188 0.579295 -0.000004 3 1 0 -2.585057 -0.468422 -0.000003 4 1 0 -1.120218 -1.520214 0.000017 5 1 0 -1.185032 1.576762 -0.000018 6 6 0 0.734188 0.579295 0.000005 7 6 0 1.505619 -0.510649 -0.000003 8 1 0 1.185032 1.576762 0.000017 9 1 0 2.585057 -0.468422 0.000002 10 1 0 1.120218 -1.520214 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7023013 5.8647899 4.5701144 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 70.7016127789 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: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\butadiene_opt+freq.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=887849. 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) = 0.469142166720E-01 A.U. after 2 cycles NFock= 1 Conv=0.19D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=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=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.26D-04 Max=3.80D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.93D-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=3.24D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.70D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.20D-09 Max=3.25D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03446 -0.94038 -0.80969 -0.67673 -0.62061 Alpha occ. eigenvalues -- -0.55082 -0.52090 -0.45604 -0.43940 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07395 0.16136 0.18989 0.21342 Alpha virt. eigenvalues -- 0.21557 0.21593 0.23008 0.23273 0.23403 Alpha virt. eigenvalues -- 0.24475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323743 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113686 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851745 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848488 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862338 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113686 7 C 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.323743 0.000000 0.000000 0.000000 8 H 0.000000 0.862338 0.000000 0.000000 9 H 0.000000 0.000000 0.851745 0.000000 10 H 0.000000 0.000000 0.000000 0.848488 Mulliken charges: 1 1 C -0.323743 2 C -0.113686 3 H 0.148255 4 H 0.151512 5 H 0.137662 6 C -0.113686 7 C -0.323743 8 H 0.137662 9 H 0.148255 10 H 0.151512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023976 2 C 0.023976 6 C 0.023976 7 C -0.023976 APT charges: 1 1 C -0.417585 2 C -0.088027 3 H 0.198342 4 H 0.158494 5 H 0.148773 6 C -0.088027 7 C -0.417585 8 H 0.148773 9 H 0.198342 10 H 0.158494 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060748 2 C 0.060746 6 C 0.060746 7 C -0.060748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0726 Z= 0.0000 Tot= 0.0726 N-N= 7.070161277894D+01 E-N=-1.145179146685D+02 KE=-1.311522916773D+01 Exact polarizability: 52.707 0.000 38.971 0.000 0.000 6.698 Approx polarizability: 31.952 0.000 31.704 0.000 0.000 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 --- -83.6666 -3.0637 -2.0686 -0.0323 -0.0009 0.2262 Low frequencies --- 2.8567 283.2686 478.7621 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6625853 1.5554873 6.0256628 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 -- -83.6648 283.2686 478.7620 Red. masses -- 1.5040 2.5496 1.1347 Frc consts -- 0.0062 0.1205 0.1532 IR Inten -- 0.0000 0.5857 7.9319 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 6 0.00 0.00 -0.13 0.00 0.10 0.00 0.00 0.00 -0.07 3 1 0.00 0.00 -0.11 0.23 -0.35 0.00 0.00 0.00 0.54 4 1 0.00 0.00 0.46 0.49 0.02 0.00 0.00 0.00 -0.39 5 1 0.00 0.00 -0.50 -0.11 0.03 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.13 0.00 0.10 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 -0.08 -0.24 -0.07 0.00 0.00 0.00 0.04 8 1 0.00 0.00 0.50 0.11 0.03 0.00 0.00 0.00 0.22 9 1 0.00 0.00 0.11 -0.23 -0.35 0.00 0.00 0.00 0.54 10 1 0.00 0.00 -0.46 -0.49 0.02 0.00 0.00 0.00 -0.39 4 5 6 A A A Frequencies -- 559.0697 680.4059 910.3408 Red. masses -- 2.3519 1.3050 1.5081 Frc consts -- 0.4331 0.3560 0.7364 IR Inten -- 0.1822 0.0000 4.4444 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 6 -0.13 0.19 0.00 0.00 0.00 0.12 0.08 -0.01 0.00 3 1 0.08 -0.35 0.00 0.00 0.00 -0.56 0.11 0.55 0.00 4 1 0.48 0.19 0.00 0.00 0.00 0.40 -0.37 -0.16 0.00 5 1 -0.04 0.20 0.00 0.00 0.00 0.12 -0.03 -0.05 0.00 6 6 -0.13 -0.19 0.00 0.00 0.00 -0.12 -0.08 -0.01 0.00 7 6 0.08 -0.06 0.00 0.00 0.00 0.01 -0.12 -0.02 0.00 8 1 -0.04 -0.20 0.00 0.00 0.00 -0.12 0.03 -0.05 0.00 9 1 0.08 0.35 0.00 0.00 0.00 0.56 -0.11 0.55 0.00 10 1 0.48 -0.19 0.00 0.00 0.00 -0.40 0.37 -0.16 0.00 7 8 9 A A A Frequencies -- 937.5671 985.5121 1041.7757 Red. masses -- 1.1600 1.4439 1.3556 Frc consts -- 0.6008 0.8262 0.8668 IR Inten -- 40.5477 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 2 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.04 3 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.48 4 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 0.51 5 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 6 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 7 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 8 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 9 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 10 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.51 10 11 12 A A A Frequencies -- 1043.7730 1048.7133 1132.8216 Red. masses -- 1.5822 1.3259 1.7295 Frc consts -- 1.0156 0.8592 1.3076 IR Inten -- 28.3865 157.4652 0.2441 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 6 -0.07 0.08 0.00 0.00 0.00 -0.03 0.14 -0.09 0.00 3 1 0.09 0.50 0.00 0.00 0.00 -0.47 0.04 -0.02 0.00 4 1 -0.37 -0.17 0.00 0.00 0.00 -0.51 0.31 0.15 0.00 5 1 -0.23 -0.01 0.00 0.00 0.00 -0.05 0.57 0.13 0.00 6 6 -0.07 -0.08 0.00 0.00 0.00 -0.03 -0.14 -0.09 0.00 7 6 0.12 0.04 0.00 0.00 0.00 0.12 -0.02 0.07 0.00 8 1 -0.23 0.01 0.00 0.00 0.00 -0.05 -0.57 0.13 0.00 9 1 0.09 -0.50 0.00 0.00 0.00 -0.47 -0.04 -0.02 0.00 10 1 -0.37 0.17 0.00 0.00 0.00 -0.51 -0.31 0.15 0.00 13 14 15 A A A Frequencies -- 1268.6173 1299.4652 1330.8102 Red. masses -- 1.1186 1.2645 1.1003 Frc consts -- 1.0607 1.2581 1.1482 IR Inten -- 0.5113 0.0120 10.2146 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 6 -0.04 0.02 0.00 -0.08 0.05 0.00 -0.03 -0.03 0.00 3 1 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 0.49 0.00 4 1 -0.22 -0.14 0.00 -0.31 -0.16 0.00 0.45 0.14 0.00 5 1 0.58 0.28 0.00 0.52 0.30 0.00 0.19 0.07 0.00 6 6 -0.04 -0.02 0.00 0.08 0.05 0.00 -0.03 0.03 0.00 7 6 0.01 0.06 0.00 -0.02 -0.05 0.00 -0.02 0.04 0.00 8 1 0.58 -0.28 0.00 -0.52 0.30 0.00 0.19 -0.07 0.00 9 1 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 -0.49 0.00 10 1 -0.22 0.14 0.00 0.31 -0.16 0.00 0.45 -0.14 0.00 16 17 18 A A A Frequencies -- 1351.4824 1774.5521 1778.1344 Red. masses -- 1.2908 9.0327 8.1753 Frc consts -- 1.3891 16.7588 15.2293 IR Inten -- 31.9785 0.2055 0.1429 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 -0.31 0.00 2 6 0.09 -0.01 0.00 -0.36 -0.30 0.00 0.25 0.35 0.00 3 1 0.01 -0.53 0.00 0.19 0.01 0.00 -0.20 0.05 0.00 4 1 -0.42 -0.11 0.00 -0.12 0.19 0.00 0.12 -0.18 0.00 5 1 -0.12 -0.08 0.00 -0.03 -0.22 0.00 -0.29 0.05 0.00 6 6 -0.09 -0.01 0.00 0.36 -0.30 0.00 0.25 -0.35 0.00 7 6 -0.02 0.07 0.00 -0.22 0.30 0.00 -0.22 0.31 0.00 8 1 0.12 -0.08 0.00 0.03 -0.22 0.00 -0.29 -0.05 0.00 9 1 -0.01 -0.53 0.00 -0.19 0.01 0.00 -0.20 -0.05 0.00 10 1 0.42 -0.11 0.00 0.12 0.19 0.00 0.12 0.18 0.00 19 20 21 A A A Frequencies -- 2719.9153 2722.5732 2744.8157 Red. masses -- 1.0796 1.0847 1.0823 Frc consts -- 4.7056 4.7371 4.8040 IR Inten -- 31.1663 1.0818 48.7123 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 6 -0.01 0.02 0.00 0.00 -0.02 0.00 0.02 -0.04 0.00 3 1 -0.39 -0.01 0.00 0.43 0.01 0.00 -0.30 -0.01 0.00 4 1 -0.13 0.42 0.00 0.14 -0.44 0.00 -0.07 0.24 0.00 5 1 0.16 -0.36 0.00 -0.13 0.29 0.00 -0.23 0.54 0.00 6 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.02 0.04 0.00 7 6 0.04 0.03 0.00 0.04 0.03 0.00 0.03 0.02 0.00 8 1 0.16 0.36 0.00 0.13 0.29 0.00 -0.23 -0.54 0.00 9 1 -0.39 0.01 0.00 -0.43 0.01 0.00 -0.30 0.01 0.00 10 1 -0.13 -0.42 0.00 -0.14 -0.44 0.00 -0.07 -0.24 0.00 22 23 24 A A A Frequencies -- 2754.2550 2783.0434 2789.6035 Red. masses -- 1.0851 1.0552 1.0544 Frc consts -- 4.8497 4.8154 4.8342 IR Inten -- 134.5312 141.9946 73.8278 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.04 0.00 2 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.23 0.00 0.00 0.50 -0.02 0.00 -0.51 0.02 0.00 4 1 -0.06 0.20 0.00 -0.18 0.46 0.00 0.17 -0.46 0.00 5 1 -0.26 0.58 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 6 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.04 0.00 8 1 0.26 0.58 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 9 1 0.23 0.00 0.00 0.50 0.02 0.00 0.51 0.02 0.00 10 1 0.06 0.20 0.00 -0.18 -0.46 0.00 -0.17 -0.46 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 -- 87.17587 307.72479 394.90066 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99355 0.28147 0.21933 Rotational constants (GHZ): 20.70230 5.86479 4.57011 1 imaginary frequencies ignored. Zero-point vibrational energy 205873.0 (Joules/Mol) 49.20483 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.56 688.83 804.38 978.95 1309.78 (Kelvin) 1348.95 1417.93 1498.88 1501.75 1508.86 1629.88 1825.26 1869.64 1914.74 1944.48 2553.18 2558.34 3913.35 3917.17 3949.17 3962.75 4004.17 4013.61 Zero-point correction= 0.078413 (Hartree/Particle) Thermal correction to Energy= 0.082531 Thermal correction to Enthalpy= 0.083475 Thermal correction to Gibbs Free Energy= 0.052308 Sum of electronic and zero-point Energies= 0.125327 Sum of electronic and thermal Energies= 0.129445 Sum of electronic and thermal Enthalpies= 0.130389 Sum of electronic and thermal Free Energies= 0.099222 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.789 14.156 65.596 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.011 8.194 3.837 Vibration 1 0.682 1.705 1.514 Vibration 2 0.835 1.297 0.713 Vibration 3 0.915 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.871246D-24 -24.059859 -55.399873 Total V=0 0.101739D+13 12.007487 27.648259 Vib (Bot) 0.151412D-35 -35.819841 -82.478231 Vib (Bot) 1 0.677550D+00 -0.169058 -0.389271 Vib (Bot) 2 0.349702D+00 -0.456302 -1.050674 Vib (Bot) 3 0.278254D+00 -0.555559 -1.279222 Vib (V=0) 0.176809D+01 0.247505 0.569901 Vib (V=0) 1 0.134207D+01 0.127774 0.294210 Vib (V=0) 2 0.111016D+01 0.045384 0.104501 Vib (V=0) 3 0.107221D+01 0.030280 0.069723 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368443D+05 4.566370 10.514455 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024462 -0.000038022 -0.000060360 2 6 0.000002258 -0.000003425 0.000011770 3 1 -0.000025884 0.000040266 -0.000014273 4 1 0.000013371 -0.000020808 0.000048805 5 1 0.000004594 -0.000007186 0.000014062 6 6 -0.000002310 0.000003398 0.000011766 7 6 -0.000024502 0.000038001 -0.000060362 8 1 -0.000004552 0.000007204 0.000014064 9 1 0.000025909 -0.000040250 -0.000014275 10 1 -0.000013346 0.000020823 0.000048803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060362 RMS 0.000027811 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054417 RMS 0.000021584 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04663 0.04663 0.08556 0.08612 0.10521 Eigenvalues --- 0.10525 0.11165 0.11552 0.13747 0.16953 Eigenvalues --- 0.26854 0.26932 0.27686 0.27891 0.28083 Eigenvalues --- 0.28155 0.43035 0.77060 0.78350 Eigenvalue 1 is -9.49D-04 should be greater than 0.000000 Eigenvector: D5 D6 D7 D8 D12 1 -0.51729 -0.49949 -0.49949 -0.48170 -0.02237 D3 D11 D1 D2 D9 1 -0.02237 -0.01126 -0.01126 0.00753 0.00753 Angle between quadratic step and forces= 24.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011416 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52339 -0.00003 0.00000 -0.00005 -0.00005 2.52334 R2 2.04140 0.00005 0.00000 0.00018 0.00018 2.04158 R3 2.04209 0.00005 0.00000 0.00019 0.00019 2.04228 R4 2.06854 -0.00002 0.00000 -0.00004 -0.00004 2.06849 R5 2.77483 -0.00003 0.00000 -0.00007 -0.00007 2.77476 R6 2.52339 -0.00003 0.00000 -0.00005 -0.00005 2.52334 R7 2.06854 -0.00002 0.00000 -0.00004 -0.00004 2.06849 R8 2.04140 0.00005 0.00000 0.00018 0.00018 2.04158 R9 2.04209 0.00005 0.00000 0.00019 0.00019 2.04228 A1 2.14762 -0.00001 0.00000 -0.00011 -0.00011 2.14751 A2 2.16099 0.00000 0.00000 0.00000 0.00000 2.16099 A3 1.97457 0.00001 0.00000 0.00011 0.00011 1.97469 A4 2.10116 0.00000 0.00000 -0.00001 -0.00001 2.10116 A5 2.18672 0.00001 0.00000 0.00004 0.00004 2.18676 A6 1.99530 0.00000 0.00000 -0.00003 -0.00003 1.99527 A7 2.18672 0.00001 0.00000 0.00004 0.00004 2.18676 A8 1.99530 0.00000 0.00000 -0.00003 -0.00003 1.99527 A9 2.10116 0.00000 0.00000 -0.00001 -0.00001 2.10116 A10 2.14762 -0.00001 0.00000 -0.00011 -0.00011 2.14751 A11 2.16099 0.00000 0.00000 0.00000 0.00000 2.16099 A12 1.97457 0.00001 0.00000 0.00011 0.00011 1.97469 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D6 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D7 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D8 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-2.579643D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0803 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0806 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4684 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3353 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0946 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0803 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0806 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 123.0495 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8159 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.1346 -DE/DX = 0.0 ! ! A4 A(1,2,5) 120.3878 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.2898 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.3224 -DE/DX = 0.0 ! ! A7 A(2,6,7) 125.2898 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.3224 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3878 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.0495 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8159 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.1346 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -180.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0013 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -179.9988 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -179.9987 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 0.0011 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) 179.9999 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! 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STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 20 15:27:04 2017.