Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Al der part\New attempt\cis butadiene opt+freq.chk Default route: MaxDisk=10GB -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 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=700000,71=1/1,2,3; 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=700000,71=1,135=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 -1.5943 1.72138 -1.11556 C -1.20698 1.11842 0. H -2.18787 2.64543 -1.11554 H -1.34752 1.33724 -2.11442 H -1.45376 1.50256 0.99886 C -0.37465 -0.17727 -0.00003 C 0.01267 -0.78018 -1.11562 H -0.12788 -0.56148 0.99881 H 0.60624 -1.70422 -1.11565 H -0.2341 -0.39597 -2.11446 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) 0.0004 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -179.9986 estimate D2E/DX2 ! ! D7 D(5,2,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,2,6,8) 0.001 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 -1.594299 1.721381 -1.115561 2 6 0 -1.206979 1.118421 0.000000 3 1 0 -2.187868 2.645429 -1.115542 4 1 0 -1.347522 1.337240 -2.114420 5 1 0 -1.453759 1.502559 0.998859 6 6 0 -0.374648 -0.177274 -0.000027 7 6 0 0.012665 -0.780177 -1.115620 8 1 0 -0.127882 -0.561476 0.998811 9 1 0 0.606238 -1.704223 -1.115652 10 1 0 -0.234097 -0.395973 -2.114458 --------------------------------------------------------------------- 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 0.000006 2 6 0 -0.769997 0.594974 -0.000003 3 1 0 -2.584886 -0.520601 -0.000013 4 1 0 -1.030024 -1.519450 0.000011 5 1 0 -1.226593 1.593825 -0.000004 6 6 0 0.770003 0.594976 -0.000002 7 6 0 1.486615 -0.520605 -0.000001 8 1 0 1.226607 1.593822 0.000014 9 1 0 2.584882 -0.520616 0.000014 10 1 0 1.030010 -1.519451 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9705441 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 69.7850884533 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(RAM1) = 0.549941088598E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0041 ********************************************************************** 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 -- -1.31164 -1.12908 -0.87259 -0.70659 -0.61536 Alpha occ. eigenvalues -- -0.54901 -0.51610 -0.45359 -0.43346 -0.43008 Alpha occ. eigenvalues -- -0.35129 Alpha virt. eigenvalues -- 0.02473 0.08090 0.13430 0.14667 0.15680 Alpha virt. eigenvalues -- 0.17012 0.18636 0.19262 0.20708 0.20765 Alpha virt. eigenvalues -- 0.22079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.214415 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136896 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.886551 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887510 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.874628 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136896 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 4.214415 0.000000 0.000000 0.000000 8 H 0.000000 0.874627 0.000000 0.000000 9 H 0.000000 0.000000 0.886552 0.000000 10 H 0.000000 0.000000 0.000000 0.887510 Mulliken charges: 1 1 C -0.214415 2 C -0.136896 3 H 0.113449 4 H 0.112490 5 H 0.125372 6 C -0.136896 7 C -0.214415 8 H 0.125373 9 H 0.113448 10 H 0.112490 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011524 2 C -0.011524 6 C -0.011523 7 C 0.011523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0117 Z= 0.0000 Tot= 0.0117 N-N= 6.978508845334D+01 E-N=-1.113553673517D+02 KE=-1.336721024513D+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 -0.002033379 0.003168907 -0.004667970 2 6 0.034608558 -0.053875720 0.004152835 3 1 0.000105441 -0.000165941 0.000733993 4 1 -0.000568640 0.000884612 -0.000613208 5 1 0.000749004 -0.001165302 0.000394512 6 6 -0.034610353 0.053874748 0.004152896 7 6 0.002036248 -0.003168102 -0.004668253 8 1 -0.000748861 0.001166338 0.000394511 9 1 -0.000106080 0.000165427 0.000733922 10 1 0.000568063 -0.000884968 -0.000613237 ------------------------------------------------------------------- Cartesian Forces: Max 0.053875720 RMS 0.016648739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060799004 RMS 0.010888446 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=-1.31405918D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05033649 RMS(Int)= 0.00088671 Iteration 2 RMS(Cart)= 0.00140062 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00632 0.00000 0.01023 0.01023 2.51585 R2 2.07542 -0.00020 0.00000 -0.00056 -0.00056 2.07486 R3 2.07542 0.00012 0.00000 0.00034 0.00034 2.07576 R4 2.07542 -0.00022 0.00000 -0.00062 -0.00062 2.07480 R5 2.91018 -0.06080 0.00000 -0.20380 -0.20380 2.70638 R6 2.50562 0.00632 0.00000 0.01023 0.01023 2.51585 R7 2.07542 -0.00022 0.00000 -0.00062 -0.00062 2.07480 R8 2.07542 -0.00020 0.00000 -0.00056 -0.00056 2.07486 R9 2.07542 0.00012 0.00000 0.00034 0.00034 2.07576 A1 2.14180 -0.00185 0.00000 -0.01071 -0.01071 2.13109 A2 2.14183 0.00218 0.00000 0.01261 0.01261 2.15445 A3 1.99956 -0.00033 0.00000 -0.00191 -0.00191 1.99765 A4 2.14183 -0.00155 0.00000 -0.00447 -0.00447 2.13736 A5 2.14180 0.00606 0.00000 0.02601 0.02601 2.16781 A6 1.99956 -0.00451 0.00000 -0.02154 -0.02154 1.97802 A7 2.14179 0.00607 0.00000 0.02602 0.02602 2.16781 A8 1.99957 -0.00451 0.00000 -0.02155 -0.02155 1.97802 A9 2.14183 -0.00155 0.00000 -0.00447 -0.00447 2.13736 A10 2.14180 -0.00185 0.00000 -0.01071 -0.01071 2.13109 A11 2.14183 0.00218 0.00000 0.01261 0.01261 2.15445 A12 1.99956 -0.00033 0.00000 -0.00191 -0.00191 1.99765 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 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D6 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D7 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D9 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 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 0.060799 0.000450 NO RMS Force 0.010888 0.000300 NO Maximum Displacement 0.120322 0.001800 NO RMS Displacement 0.051155 0.001200 NO Predicted change in Energy=-6.863470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582348 1.702789 -1.116255 2 6 0 -1.177834 1.073055 -0.015235 3 1 0 -2.175366 2.625959 -1.075927 4 1 0 -1.356572 1.351328 -2.132169 5 1 0 -1.412857 1.438893 0.992927 6 6 0 -0.403798 -0.131908 -0.015264 7 6 0 0.000721 -0.761583 -1.116317 8 1 0 -0.168786 -0.497804 0.992880 9 1 0 0.593738 -1.684756 -1.076036 10 1 0 -0.225047 -0.410065 -2.132212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331331 0.000000 3 H 1.097971 2.128767 0.000000 4 H 1.098444 2.142613 1.846823 0.000000 5 H 2.132374 1.097937 2.504137 3.126829 0.000000 6 C 2.442800 1.432155 3.445184 2.754824 2.121807 7 C 2.929033 2.442799 4.026465 2.708984 3.359941 8 H 3.359943 2.121808 4.250202 3.820478 2.301849 9 H 4.026466 3.445183 5.123495 3.759911 4.250202 10 H 2.708982 2.754821 3.759910 2.093526 3.820475 6 7 8 9 10 6 C 0.000000 7 C 1.331331 0.000000 8 H 1.097936 2.132374 0.000000 9 H 2.128768 1.097971 2.504139 0.000000 10 H 2.142614 1.098444 3.126829 1.846823 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 -1.464517 -0.515987 0.000003 2 6 0 -0.716077 0.585049 -0.000004 3 1 0 -2.561748 -0.475681 -0.000004 4 1 0 -1.046765 -1.531892 0.000017 5 1 0 -1.150923 1.593202 -0.000009 6 6 0 0.716078 0.585050 0.000003 7 6 0 1.464516 -0.515988 -0.000002 8 1 0 1.150925 1.593202 0.000012 9 1 0 2.561747 -0.475685 0.000006 10 1 0 1.046762 -1.531892 -0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3007404 6.1715754 4.7327763 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 70.3491849953 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: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\cis 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(RAM1) = 0.500095715960E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0037 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 -0.005280287 0.008219858 -0.003627401 2 6 -0.005744115 0.008941428 0.000234235 3 1 -0.000117744 0.000183171 0.000234362 4 1 -0.000109607 0.000170983 0.000517110 5 1 -0.003545897 0.005520504 0.002642574 6 6 0.005743959 -0.008941909 0.000232154 7 6 0.005280407 -0.008219399 -0.003627147 8 1 0.003546030 -0.005520507 0.002642588 9 1 0.000117651 -0.000183141 0.000234412 10 1 0.000109604 -0.000170987 0.000517114 ------------------------------------------------------------------- Cartesian Forces: Max 0.008941909 RMS 0.004258695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027379282 RMS 0.006142267 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= -4.98D-03 DEPred=-6.86D-03 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 5.0454D-01 6.3371D-01 Trust test= 7.26D-01 RLast= 2.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01772 0.01772 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.15637 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16130 0.19718 0.22000 Eigenvalues --- 0.33302 0.33874 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.46342 0.60481 0.61752 RFO step: Lambda=-1.60487644D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.22128. Iteration 1 RMS(Cart)= 0.05945843 RMS(Int)= 0.00066409 Iteration 2 RMS(Cart)= 0.00079072 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51585 0.00811 -0.00226 0.01423 0.01196 2.52781 R2 2.07486 0.00023 0.00012 0.00029 0.00042 2.07528 R3 2.07576 -0.00056 -0.00008 -0.00113 -0.00121 2.07455 R4 2.07480 0.00502 0.00014 0.01124 0.01138 2.08618 R5 2.70638 0.02738 0.04510 -0.01061 0.03449 2.74087 R6 2.51585 0.00811 -0.00226 0.01423 0.01196 2.52781 R7 2.07480 0.00503 0.00014 0.01124 0.01138 2.08618 R8 2.07486 0.00023 0.00012 0.00029 0.00042 2.07528 R9 2.07576 -0.00056 -0.00008 -0.00113 -0.00121 2.07455 A1 2.13109 -0.00031 0.00237 -0.00662 -0.00425 2.12685 A2 2.15445 0.00014 -0.00279 0.00675 0.00396 2.15840 A3 1.99765 0.00016 0.00042 -0.00013 0.00029 1.99794 A4 2.13736 -0.00930 0.00099 -0.04105 -0.04006 2.09730 A5 2.16781 0.00828 -0.00576 0.04055 0.03479 2.20260 A6 1.97802 0.00102 0.00477 0.00050 0.00527 1.98328 A7 2.16781 0.00828 -0.00576 0.04055 0.03479 2.20260 A8 1.97802 0.00102 0.00477 0.00050 0.00526 1.98328 A9 2.13736 -0.00931 0.00099 -0.04105 -0.04006 2.09730 A10 2.13109 -0.00031 0.00237 -0.00662 -0.00425 2.12685 A11 2.15445 0.00014 -0.00279 0.00675 0.00396 2.15840 A12 1.99765 0.00016 0.00042 -0.00013 0.00029 1.99794 D1 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 D2 -3.14159 0.00000 0.00000 -0.00002 -0.00001 3.14158 D3 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14155 D8 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 D9 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D10 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.027379 0.000450 NO RMS Force 0.006142 0.000300 NO Maximum Displacement 0.144040 0.001800 NO RMS Displacement 0.059446 0.001200 NO Predicted change in Energy=-1.349578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609753 1.745455 -1.113857 2 6 0 -1.182767 1.080733 -0.034429 3 1 0 -2.201591 2.666779 -1.030721 4 1 0 -1.405545 1.427548 -2.144590 5 1 0 -1.421949 1.453072 0.976945 6 6 0 -0.398876 -0.139592 -0.034460 7 6 0 0.028131 -0.804247 -1.113921 8 1 0 -0.159692 -0.511979 0.976895 9 1 0 0.619968 -1.725575 -1.030832 10 1 0 -0.176078 -0.486288 -2.144638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337661 0.000000 3 H 1.098191 2.132169 0.000000 4 H 1.097805 2.150044 1.846642 0.000000 5 H 2.119484 1.103957 2.472175 3.121683 0.000000 6 C 2.486910 1.450406 3.481097 2.814597 2.146205 7 C 3.030452 2.486910 4.126330 2.845806 3.401461 8 H 3.401460 2.146204 4.278362 3.880411 2.335534 9 H 4.126330 3.481097 5.220534 3.909648 4.278363 10 H 2.845806 2.814598 3.909648 2.274721 3.880412 6 7 8 9 10 6 C 0.000000 7 C 1.337661 0.000000 8 H 1.103957 2.119484 0.000000 9 H 2.132169 1.098191 2.472176 0.000000 10 H 2.150044 1.097805 3.121682 1.846642 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 -1.515226 -0.507991 0.000001 2 6 0 -0.725203 0.571454 -0.000006 3 1 0 -2.610267 -0.424879 -0.000001 4 1 0 -1.137360 -1.538716 0.000029 5 1 0 -1.167768 1.582818 -0.000027 6 6 0 0.725203 0.571454 0.000011 7 6 0 1.515226 -0.507991 -0.000006 8 1 0 1.167766 1.582818 0.000016 9 1 0 2.610267 -0.424878 -0.000003 10 1 0 1.137361 -1.538716 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8780551 5.8214240 4.5521491 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 69.9103664253 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: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\cis 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(RAM1) = 0.489208912981E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0037 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 0.001176781 -0.001834946 0.003025716 2 6 -0.000130288 0.000202467 -0.004597588 3 1 0.000128049 -0.000198128 0.000466949 4 1 0.000572233 -0.000889934 0.000764044 5 1 -0.000934812 0.001455202 0.000340761 6 6 0.000131973 -0.000201272 -0.004597919 7 6 -0.001178821 0.001833786 0.003026059 8 1 0.000934293 -0.001455771 0.000340904 9 1 -0.000127589 0.000198426 0.000467007 10 1 -0.000571820 0.000890170 0.000764067 ------------------------------------------------------------------- Cartesian Forces: Max 0.004597919 RMS 0.001636873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005487042 RMS 0.001745695 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.09D-03 DEPred=-1.35D-03 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 8.66D-02 DXNew= 8.4853D-01 2.5965D-01 Trust test= 8.07D-01 RLast= 8.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01735 0.01735 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.12671 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16189 0.22000 0.22024 Eigenvalues --- 0.33013 0.33874 0.33875 0.33875 0.33875 Eigenvalues --- 0.33881 0.48232 0.60481 0.76685 RFO step: Lambda=-1.99538286D-04 EMin= 2.36824120D-03 Quartic linear search produced a step of -0.11611. Iteration 1 RMS(Cart)= 0.01707620 RMS(Int)= 0.00008550 Iteration 2 RMS(Cart)= 0.00010074 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52781 -0.00549 -0.00139 -0.00551 -0.00689 2.52092 R2 2.07528 -0.00020 -0.00005 -0.00041 -0.00046 2.07482 R3 2.07455 -0.00035 0.00014 -0.00108 -0.00094 2.07361 R4 2.08618 0.00101 -0.00132 0.00442 0.00310 2.08927 R5 2.74087 -0.00150 -0.00400 0.00426 0.00025 2.74112 R6 2.52781 -0.00549 -0.00139 -0.00551 -0.00690 2.52092 R7 2.08618 0.00101 -0.00132 0.00442 0.00310 2.08927 R8 2.07528 -0.00020 -0.00005 -0.00041 -0.00046 2.07482 R9 2.07455 -0.00035 0.00014 -0.00108 -0.00094 2.07361 A1 2.12685 0.00020 0.00049 0.00060 0.00110 2.12794 A2 2.15840 -0.00140 -0.00046 -0.00693 -0.00739 2.15101 A3 1.99794 0.00120 -0.00003 0.00633 0.00629 2.00423 A4 2.09730 -0.00023 0.00465 -0.00938 -0.00473 2.09257 A5 2.20260 -0.00256 -0.00404 -0.00439 -0.00843 2.19417 A6 1.98328 0.00279 -0.00061 0.01377 0.01316 1.99645 A7 2.20260 -0.00256 -0.00404 -0.00439 -0.00843 2.19417 A8 1.98328 0.00279 -0.00061 0.01377 0.01316 1.99645 A9 2.09730 -0.00023 0.00465 -0.00938 -0.00473 2.09257 A10 2.12685 0.00020 0.00049 0.00060 0.00110 2.12794 A11 2.15840 -0.00140 -0.00046 -0.00693 -0.00739 2.15101 A12 1.99794 0.00120 -0.00003 0.00633 0.00629 2.00423 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D2 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D3 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D9 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D11 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D12 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 Item Value Threshold Converged? Maximum Force 0.005487 0.000450 NO RMS Force 0.001746 0.000300 NO Maximum Displacement 0.043353 0.001800 NO RMS Displacement 0.017071 0.001200 NO Predicted change in Energy=-1.183812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603706 1.736035 -1.113661 2 6 0 -1.182805 1.080787 -0.030572 3 1 0 -2.195813 2.657780 -1.040981 4 1 0 -1.390782 1.404609 -2.137824 5 1 0 -1.429540 1.464855 0.976383 6 6 0 -0.398825 -0.139638 -0.030602 7 6 0 0.022078 -0.794830 -1.113724 8 1 0 -0.152104 -0.523765 0.976333 9 1 0 0.614182 -1.716580 -1.041091 10 1 0 -0.190836 -0.463346 -2.137871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334012 0.000000 3 H 1.097947 2.129324 0.000000 4 H 1.097310 2.142108 1.849750 0.000000 5 H 2.114747 1.105597 2.465766 3.115031 0.000000 6 C 2.478488 1.450538 3.474993 2.794470 2.156569 7 C 3.008064 2.478488 4.104247 2.807577 3.403222 8 H 3.403222 2.156569 4.285852 3.866643 2.363568 9 H 4.104247 3.474993 5.199144 3.868402 4.285853 10 H 2.807576 2.794470 3.868402 2.220165 3.866642 6 7 8 9 10 6 C 0.000000 7 C 1.334012 0.000000 8 H 1.105597 2.114747 0.000000 9 H 2.129324 1.097947 2.465766 0.000000 10 H 2.142108 1.097310 3.115030 1.849750 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 -1.504032 -0.509146 0.000002 2 6 0 -0.725269 0.573960 -0.000001 3 1 0 -2.599572 -0.436489 -0.000003 4 1 0 -1.110082 -1.533300 0.000001 5 1 0 -1.181784 1.580905 -0.000003 6 6 0 0.725269 0.573960 -0.000002 7 6 0 1.504032 -0.509146 -0.000001 8 1 0 1.181784 1.580905 0.000010 9 1 0 2.599572 -0.436489 0.000007 10 1 0 1.110082 -1.533300 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8169529 5.8877761 4.5896574 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 70.0041436877 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: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\cis 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(RAM1) = 0.488022413802E-01 A.U. after 9 cycles NFock= 8 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 -0.000536484 0.000836417 -0.000876629 2 6 0.000825520 -0.001284214 0.001210469 3 1 0.000028204 -0.000044486 0.000069605 4 1 0.000137805 -0.000214925 -0.000178490 5 1 -0.000023704 0.000036779 -0.000224974 6 6 -0.000826302 0.001283751 0.001210618 7 6 0.000537052 -0.000836047 -0.000876760 8 1 0.000024068 -0.000036555 -0.000224957 9 1 -0.000028289 0.000044397 0.000069608 10 1 -0.000137869 0.000214883 -0.000178489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284214 RMS 0.000616946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001200568 RMS 0.000354319 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.19D-04 DEPred=-1.18D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 8.4853D-01 8.6995D-02 Trust test= 1.00D+00 RLast= 2.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01723 0.01723 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11814 0.15751 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.20015 0.22000 Eigenvalues --- 0.32903 0.33866 0.33875 0.33875 0.33875 Eigenvalues --- 0.34016 0.53662 0.60481 0.82684 RFO step: Lambda=-9.29240551D-06 EMin= 2.36824109D-03 Quartic linear search produced a step of -0.00703. Iteration 1 RMS(Cart)= 0.00219581 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000245 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 2.52092 0.00120 0.00005 0.00180 0.00185 2.52277 R2 2.07482 -0.00005 0.00000 -0.00016 -0.00016 2.07466 R3 2.07361 0.00026 0.00001 0.00068 0.00069 2.07430 R4 2.08927 -0.00019 -0.00002 -0.00015 -0.00017 2.08911 R5 2.74112 -0.00080 0.00000 -0.00205 -0.00205 2.73907 R6 2.52092 0.00120 0.00005 0.00180 0.00185 2.52277 R7 2.08927 -0.00019 -0.00002 -0.00015 -0.00017 2.08911 R8 2.07482 -0.00005 0.00000 -0.00016 -0.00016 2.07466 R9 2.07361 0.00026 0.00001 0.00068 0.00069 2.07430 A1 2.12794 0.00002 -0.00001 0.00011 0.00010 2.12805 A2 2.15101 -0.00019 0.00005 -0.00155 -0.00149 2.14952 A3 2.00423 0.00017 -0.00004 0.00144 0.00139 2.00562 A4 2.09257 -0.00001 0.00003 -0.00133 -0.00130 2.09128 A5 2.19417 -0.00026 0.00006 -0.00101 -0.00095 2.19321 A6 1.99645 0.00027 -0.00009 0.00234 0.00225 1.99870 A7 2.19417 -0.00026 0.00006 -0.00101 -0.00095 2.19321 A8 1.99645 0.00027 -0.00009 0.00234 0.00225 1.99870 A9 2.09257 -0.00001 0.00003 -0.00133 -0.00130 2.09128 A10 2.12794 0.00002 -0.00001 0.00011 0.00010 2.12805 A11 2.15101 -0.00019 0.00005 -0.00155 -0.00149 2.14952 A12 2.00423 0.00017 -0.00004 0.00144 0.00139 2.00562 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 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 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D9 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.005789 0.001800 NO RMS Displacement 0.002197 0.001200 NO Predicted change in Energy=-4.648554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603160 1.735193 -1.113947 2 6 0 -1.182512 1.080332 -0.029319 3 1 0 -2.195267 2.656931 -1.042430 4 1 0 -1.388817 1.401546 -2.137482 5 1 0 -1.430453 1.466274 0.976524 6 6 0 -0.399125 -0.139187 -0.029350 7 6 0 0.021533 -0.793988 -1.114011 8 1 0 -0.151189 -0.525183 0.976474 9 1 0 0.613642 -1.715728 -1.042540 10 1 0 -0.192803 -0.460284 -2.137528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334993 0.000000 3 H 1.097864 2.130195 0.000000 4 H 1.097673 2.142449 1.850809 0.000000 5 H 2.114762 1.105508 2.465518 3.114957 0.000000 6 C 2.477772 1.449455 3.474296 2.792412 2.157064 7 C 3.006058 2.477772 4.102215 2.803025 3.404025 8 H 3.404024 2.157064 4.287199 3.865324 2.366942 9 H 4.102215 3.474296 5.197126 3.863436 4.287199 10 H 2.803025 2.792412 3.863436 2.212885 3.865324 6 7 8 9 10 6 C 0.000000 7 C 1.334993 0.000000 8 H 1.105508 2.114762 0.000000 9 H 2.130195 1.097864 2.465518 0.000000 10 H 2.142449 1.097673 3.114957 1.850809 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 -1.503029 -0.509754 0.000000 2 6 0 -0.724728 0.574890 -0.000002 3 1 0 -2.598563 -0.438260 0.000000 4 1 0 -1.106443 -1.533280 0.000006 5 1 0 -1.183471 1.580724 -0.000004 6 6 0 0.724728 0.574890 0.000003 7 6 0 1.503029 -0.509754 0.000000 8 1 0 1.183471 1.580724 0.000001 9 1 0 2.598563 -0.438260 -0.000004 10 1 0 1.106443 -1.533280 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7807748 5.8953323 4.5924832 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 70.0065039495 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: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\cis 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(RAM1) = 0.487973411480E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-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 -0.000080837 0.000125293 -0.000127539 2 6 -0.000029586 0.000045026 0.000199667 3 1 0.000050184 -0.000077814 0.000039351 4 1 0.000016395 -0.000025290 0.000033095 5 1 0.000036389 -0.000056390 -0.000144582 6 6 0.000029863 -0.000044867 0.000199694 7 6 0.000080841 -0.000125271 -0.000127548 8 1 -0.000036560 0.000056287 -0.000144599 9 1 -0.000050235 0.000077780 0.000039356 10 1 -0.000016454 0.000025245 0.000033104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199694 RMS 0.000088998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159413 RMS 0.000051060 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= -4.90D-06 DEPred=-4.65D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-03 DXNew= 8.4853D-01 1.7948D-02 Trust test= 1.05D+00 RLast= 5.98D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01720 0.01720 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11773 0.15376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16188 0.19797 0.22000 Eigenvalues --- 0.33511 0.33652 0.33875 0.33875 0.33875 Eigenvalues --- 0.34674 0.53232 0.60481 0.81843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.58899412D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05679 -0.05679 Iteration 1 RMS(Cart)= 0.00025370 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52277 0.00006 0.00011 0.00002 0.00013 2.52290 R2 2.07466 -0.00009 -0.00001 -0.00028 -0.00028 2.07438 R3 2.07430 -0.00002 0.00004 -0.00009 -0.00005 2.07425 R4 2.08911 -0.00016 -0.00001 -0.00049 -0.00050 2.08861 R5 2.73907 0.00001 -0.00012 0.00016 0.00004 2.73911 R6 2.52277 0.00006 0.00011 0.00002 0.00013 2.52290 R7 2.08911 -0.00016 -0.00001 -0.00049 -0.00050 2.08861 R8 2.07466 -0.00009 -0.00001 -0.00028 -0.00028 2.07438 R9 2.07430 -0.00002 0.00004 -0.00009 -0.00005 2.07425 A1 2.12805 -0.00003 0.00001 -0.00022 -0.00022 2.12783 A2 2.14952 -0.00002 -0.00008 -0.00014 -0.00022 2.14929 A3 2.00562 0.00006 0.00008 0.00036 0.00044 2.00606 A4 2.09128 0.00001 -0.00007 0.00007 0.00000 2.09128 A5 2.19321 -0.00001 -0.00005 -0.00006 -0.00012 2.19310 A6 1.99870 0.00000 0.00013 -0.00001 0.00012 1.99881 A7 2.19321 -0.00001 -0.00005 -0.00006 -0.00012 2.19310 A8 1.99870 0.00000 0.00013 -0.00001 0.00012 1.99881 A9 2.09128 0.00001 -0.00007 0.00007 0.00000 2.09128 A10 2.12805 -0.00003 0.00001 -0.00022 -0.00022 2.12783 A11 2.14952 -0.00002 -0.00008 -0.00014 -0.00022 2.14929 A12 2.00562 0.00006 0.00008 0.00036 0.00044 2.00606 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -3.14159 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 -0.00001 -0.00001 0.00000 D6 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D9 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 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 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000659 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-1.540662D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.335 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0979 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0977 -DE/DX = 0.0 ! ! R4 R(2,5) 1.1055 -DE/DX = -0.0002 ! ! R5 R(2,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.335 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.1055 -DE/DX = -0.0002 ! ! R8 R(7,9) 1.0979 -DE/DX = -0.0001 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.928 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1583 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.9137 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 119.8212 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.6618 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.5169 -DE/DX = 0.0 ! ! A7 A(2,6,7) 125.6618 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.5169 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8212 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.928 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.1583 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9137 -DE/DX = 0.0001 ! ! D1 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -180.0003 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 180.0002 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0006 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -180.0 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -179.9996 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -0.0002 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) -180.0005 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) -0.0001 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0001 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 180.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603160 1.735193 -1.113947 2 6 0 -1.182512 1.080332 -0.029319 3 1 0 -2.195267 2.656931 -1.042430 4 1 0 -1.388817 1.401546 -2.137482 5 1 0 -1.430453 1.466274 0.976524 6 6 0 -0.399125 -0.139187 -0.029350 7 6 0 0.021533 -0.793988 -1.114011 8 1 0 -0.151189 -0.525183 0.976474 9 1 0 0.613642 -1.715728 -1.042540 10 1 0 -0.192803 -0.460284 -2.137528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334993 0.000000 3 H 1.097864 2.130195 0.000000 4 H 1.097673 2.142449 1.850809 0.000000 5 H 2.114762 1.105508 2.465518 3.114957 0.000000 6 C 2.477772 1.449455 3.474296 2.792412 2.157064 7 C 3.006058 2.477772 4.102215 2.803025 3.404025 8 H 3.404024 2.157064 4.287199 3.865324 2.366942 9 H 4.102215 3.474296 5.197126 3.863436 4.287199 10 H 2.803025 2.792412 3.863436 2.212885 3.865324 6 7 8 9 10 6 C 0.000000 7 C 1.334993 0.000000 8 H 1.105508 2.114762 0.000000 9 H 2.130195 1.097864 2.465518 0.000000 10 H 2.142449 1.097673 3.114957 1.850809 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 -1.503029 -0.509754 0.000000 2 6 0 -0.724728 0.574890 -0.000002 3 1 0 -2.598563 -0.438260 0.000000 4 1 0 -1.106443 -1.533280 0.000006 5 1 0 -1.183471 1.580724 -0.000004 6 6 0 0.724728 0.574890 0.000003 7 6 0 1.503029 -0.509754 0.000000 8 1 0 1.183471 1.580724 0.000001 9 1 0 2.598563 -0.438260 -0.000004 10 1 0 1.106443 -1.533280 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7807748 5.8953323 4.5924832 ********************************************************************** 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 -- -1.32732 -1.12529 -0.88830 -0.70104 -0.61962 Alpha occ. eigenvalues -- -0.55140 -0.51389 -0.44829 -0.44172 -0.43751 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01709 0.08503 0.14486 0.14516 0.15730 Alpha virt. eigenvalues -- 0.16931 0.18712 0.18929 0.20814 0.21074 Alpha virt. eigenvalues -- 0.21981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207999 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136285 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887345 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888044 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880327 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136285 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 4.207999 0.000000 0.000000 0.000000 8 H 0.000000 0.880327 0.000000 0.000000 9 H 0.000000 0.000000 0.887345 0.000000 10 H 0.000000 0.000000 0.000000 0.888044 Mulliken charges: 1 1 C -0.207999 2 C -0.136285 3 H 0.112655 4 H 0.111956 5 H 0.119673 6 C -0.136285 7 C -0.207999 8 H 0.119673 9 H 0.112655 10 H 0.111956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016613 2 C -0.016613 6 C -0.016613 7 C 0.016613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0414 Z= 0.0000 Tot= 0.0414 N-N= 7.000650394948D+01 E-N=-1.117201799917D+02 KE=-1.339883417025D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RAM1|ZDO|C4H6|DV1111|17-Mar-2014|0 ||# opt freq am1 geom=connectivity||Title Card Required||0,1|C,-1.6031 599975,1.7351932653,-1.1139473663|C,-1.1825119348,1.0803315761,-0.0293 194175|H,-2.1952666274,2.6569314955,-1.0424296045|H,-1.3888170008,1.40 1545916,-2.137481551|H,-1.430452529,1.4662741088,0.9765242011|C,-0.399 1251609,-0.1391870404,-0.0293501357|C,0.0215327938,-0.7939877976,-1.11 4011036|H,-0.15118868,-0.5251827943,0.9764741074|H,0.6136417332,-1.715 7281416,-1.0425396755|H,-0.1928027167,-0.4602840976,-2.137528432||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.0487973|RMSD=3.922e-009|RMSF=8.900 e-005|Dipole=0.0000017,0.0000015,-0.0163021|PG=C01 [X(C4H6)]||@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 11:51:35 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=2,71=2,116=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: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\cis butadiene opt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6031599975,1.7351932653,-1.1139473663 C,0,-1.1825119348,1.0803315761,-0.0293194175 H,0,-2.1952666274,2.6569314955,-1.0424296045 H,0,-1.3888170008,1.401545916,-2.137481551 H,0,-1.430452529,1.4662741088,0.9765242011 C,0,-0.3991251609,-0.1391870404,-0.0293501357 C,0,0.0215327938,-0.7939877976,-1.114011036 H,0,-0.15118868,-0.5251827943,0.9764741074 H,0,0.6136417332,-1.7157281416,-1.0425396755 H,0,-0.1928027167,-0.4602840976,-2.137528432 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.335 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0979 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0977 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.1055 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4495 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.335 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.1055 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0979 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.928 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.1583 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.9137 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.8212 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 125.6618 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 114.5169 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 125.6618 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 114.5169 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.8212 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 121.928 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.1583 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 114.9137 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 179.9997 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -179.9998 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) 0.0006 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) -180.0 calculate D2E/DX2 analytically ! ! D7 D(5,2,6,7) -179.9996 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,8) -0.0002 calculate D2E/DX2 analytically ! ! D9 D(2,6,7,9) 179.9995 calculate D2E/DX2 analytically ! ! D10 D(2,6,7,10) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 0.0001 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) -179.9995 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 -1.603160 1.735193 -1.113947 2 6 0 -1.182512 1.080332 -0.029319 3 1 0 -2.195267 2.656931 -1.042430 4 1 0 -1.388817 1.401546 -2.137482 5 1 0 -1.430453 1.466274 0.976524 6 6 0 -0.399125 -0.139187 -0.029350 7 6 0 0.021533 -0.793988 -1.114011 8 1 0 -0.151189 -0.525183 0.976474 9 1 0 0.613642 -1.715728 -1.042540 10 1 0 -0.192803 -0.460284 -2.137528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334993 0.000000 3 H 1.097864 2.130195 0.000000 4 H 1.097673 2.142449 1.850809 0.000000 5 H 2.114762 1.105508 2.465518 3.114957 0.000000 6 C 2.477772 1.449455 3.474296 2.792412 2.157064 7 C 3.006058 2.477772 4.102215 2.803025 3.404025 8 H 3.404024 2.157064 4.287199 3.865324 2.366942 9 H 4.102215 3.474296 5.197126 3.863436 4.287199 10 H 2.803025 2.792412 3.863436 2.212885 3.865324 6 7 8 9 10 6 C 0.000000 7 C 1.334993 0.000000 8 H 1.105508 2.114762 0.000000 9 H 2.130195 1.097864 2.465518 0.000000 10 H 2.142449 1.097673 3.114957 1.850809 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 -1.503029 -0.509754 0.000000 2 6 0 -0.724728 0.574890 -0.000002 3 1 0 -2.598563 -0.438260 0.000000 4 1 0 -1.106443 -1.533280 0.000006 5 1 0 -1.183471 1.580724 -0.000004 6 6 0 0.724728 0.574890 0.000003 7 6 0 1.503029 -0.509754 0.000000 8 1 0 1.183471 1.580724 0.000001 9 1 0 2.598563 -0.438260 -0.000004 10 1 0 1.106443 -1.533280 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7807748 5.8953323 4.5924832 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 70.0065039495 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: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\cis 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(RAM1) = 0.487973411480E-01 A.U. after 2 cycles NFock= 1 Conv=0.38D-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=4.01D-01 Max=3.65D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.39D-02 Max=2.45D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=5.12D-03 Max=2.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=4.06D-04 Max=2.29D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=4.02D-05 Max=1.90D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=3.75D-06 Max=2.24D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 31 RMS=4.97D-07 Max=2.00D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 2 RMS=4.13D-08 Max=1.76D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=4.40D-09 Max=1.86D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.28 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 -- -1.32732 -1.12529 -0.88830 -0.70104 -0.61962 Alpha occ. eigenvalues -- -0.55140 -0.51389 -0.44829 -0.44172 -0.43751 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01709 0.08503 0.14486 0.14516 0.15730 Alpha virt. eigenvalues -- 0.16931 0.18712 0.18929 0.20814 0.21074 Alpha virt. eigenvalues -- 0.21981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207999 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136285 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887345 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888044 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880327 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136285 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 4.207999 0.000000 0.000000 0.000000 8 H 0.000000 0.880327 0.000000 0.000000 9 H 0.000000 0.000000 0.887345 0.000000 10 H 0.000000 0.000000 0.000000 0.888044 Mulliken charges: 1 1 C -0.207999 2 C -0.136285 3 H 0.112655 4 H 0.111956 5 H 0.119673 6 C -0.136285 7 C -0.207999 8 H 0.119673 9 H 0.112655 10 H 0.111956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016613 2 C -0.016613 6 C -0.016613 7 C 0.016613 APT charges: 1 1 C -0.194275 2 C -0.085567 3 H 0.104415 4 H 0.082101 5 H 0.093325 6 C -0.085567 7 C -0.194275 8 H 0.093325 9 H 0.104415 10 H 0.082101 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007759 2 C 0.007758 6 C 0.007758 7 C -0.007759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0414 Z= 0.0000 Tot= 0.0414 N-N= 7.000650394948D+01 E-N=-1.117201799931D+02 KE=-1.339883417009D+01 Exact polarizability: 55.392 0.000 43.674 0.000 0.000 6.765 Approx polarizability: 34.898 0.000 33.704 0.000 0.000 4.950 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 --- -34.3760 -0.0300 -0.0229 -0.0005 5.9984 7.2921 Low frequencies --- 11.7489 312.5224 485.9477 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.2426198 0.2085814 4.3293901 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 -- -34.2843 312.5224 485.9475 Red. masses -- 1.4881 2.6022 1.1394 Frc consts -- 0.0010 0.1497 0.1585 IR Inten -- 0.0000 0.0338 7.8834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.24 -0.08 0.00 0.00 0.00 0.04 2 6 0.00 0.00 -0.12 0.00 0.10 0.00 0.00 0.00 -0.07 3 1 0.00 0.00 -0.12 0.22 -0.36 0.00 0.00 0.00 0.55 4 1 0.00 0.00 0.47 0.48 0.02 0.00 0.00 0.00 -0.38 5 1 0.00 0.00 -0.49 -0.12 0.04 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.12 0.00 0.10 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 -0.08 -0.24 -0.08 0.00 0.00 0.00 0.04 8 1 0.00 0.00 0.49 0.12 0.04 0.00 0.00 0.00 0.22 9 1 0.00 0.00 0.12 -0.22 -0.36 0.00 0.00 0.00 0.55 10 1 0.00 0.00 -0.47 -0.48 0.02 0.00 0.00 0.00 -0.38 4 5 6 A A A Frequencies -- 587.9116 695.7599 943.3533 Red. masses -- 2.1435 1.3098 1.1497 Frc consts -- 0.4365 0.3736 0.6028 IR Inten -- 0.2951 0.0000 40.0557 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 2 6 -0.11 0.18 0.00 0.00 0.00 0.12 0.00 0.00 0.08 3 1 0.06 -0.36 0.00 0.00 0.00 -0.56 0.00 0.00 0.19 4 1 0.48 0.20 0.00 0.00 0.00 0.39 0.00 0.00 -0.27 5 1 -0.02 0.20 0.00 0.00 0.00 0.14 0.00 0.00 -0.62 6 6 -0.11 -0.18 0.00 0.00 0.00 -0.12 0.00 0.00 0.08 7 6 0.07 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 8 1 -0.02 -0.20 0.00 0.00 0.00 -0.14 0.00 0.00 -0.62 9 1 0.06 0.36 0.00 0.00 0.00 0.56 0.00 0.00 0.19 10 1 0.48 -0.20 0.00 0.00 0.00 -0.39 0.00 0.00 -0.27 7 8 9 A A A Frequencies -- 959.0202 998.1736 1051.4669 Red. masses -- 1.3903 1.4260 1.3833 Frc consts -- 0.7534 0.8371 0.9011 IR Inten -- 0.0232 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.12 2 6 0.06 0.00 0.00 0.00 0.00 0.14 0.00 0.00 -0.05 3 1 0.13 0.54 0.00 0.00 0.00 0.02 0.00 0.00 -0.48 4 1 -0.36 -0.18 0.00 0.00 0.00 -0.23 0.00 0.00 -0.50 5 1 -0.07 -0.06 0.00 0.00 0.00 -0.65 0.00 0.00 0.02 6 6 -0.06 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.05 7 6 -0.12 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.12 8 1 0.07 -0.06 0.00 0.00 0.00 0.65 0.00 0.00 -0.02 9 1 -0.13 0.54 0.00 0.00 0.00 -0.02 0.00 0.00 0.48 10 1 0.36 -0.18 0.00 0.00 0.00 0.23 0.00 0.00 0.50 10 11 12 A A A Frequencies -- 1055.3237 1085.6898 1188.0807 Red. masses -- 1.3389 1.6556 1.4597 Frc consts -- 0.8786 1.1498 1.2139 IR Inten -- 91.8614 2.8760 0.0550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 -0.12 0.03 0.00 0.04 0.05 0.00 2 6 0.00 0.00 -0.03 0.08 -0.09 0.00 0.10 -0.08 0.00 3 1 0.00 0.00 -0.48 -0.13 -0.48 0.00 0.05 0.04 0.00 4 1 0.00 0.00 -0.50 0.35 0.19 0.00 0.21 0.11 0.00 5 1 0.00 0.00 -0.02 0.25 0.00 0.00 0.62 0.17 0.00 6 6 0.00 0.00 -0.03 0.08 0.09 0.00 -0.10 -0.08 0.00 7 6 0.00 0.00 0.12 -0.12 -0.03 0.00 -0.04 0.05 0.00 8 1 0.00 0.00 -0.02 0.25 0.00 0.00 -0.62 0.17 0.00 9 1 0.00 0.00 -0.48 -0.13 0.48 0.00 -0.05 0.04 0.00 10 1 0.00 0.00 -0.50 0.35 -0.19 0.00 -0.21 0.11 0.00 13 14 15 A A A Frequencies -- 1289.7306 1357.7648 1402.0994 Red. masses -- 1.1413 1.4141 1.0916 Frc consts -- 1.1185 1.5360 1.2644 IR Inten -- 0.0493 0.0004 0.9402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.01 -0.07 0.00 -0.02 -0.03 0.00 2 6 -0.04 0.02 0.00 -0.09 0.07 0.00 -0.03 -0.04 0.00 3 1 0.00 -0.04 0.00 -0.02 -0.14 0.00 0.02 0.50 0.00 4 1 -0.17 -0.13 0.00 -0.37 -0.21 0.00 0.45 0.16 0.00 5 1 0.60 0.30 0.00 0.44 0.31 0.00 0.12 0.03 0.00 6 6 -0.04 -0.02 0.00 0.09 0.07 0.00 -0.03 0.04 0.00 7 6 0.00 0.07 0.00 -0.01 -0.07 0.00 -0.02 0.03 0.00 8 1 0.60 -0.30 0.00 -0.44 0.31 0.00 0.12 -0.03 0.00 9 1 0.00 0.04 0.00 0.02 -0.14 0.00 0.02 -0.50 0.00 10 1 -0.17 0.13 0.00 0.37 -0.21 0.00 0.45 -0.16 0.00 16 17 18 A A A Frequencies -- 1451.6122 1836.7149 1867.2864 Red. masses -- 1.3881 7.6658 9.5383 Frc consts -- 1.7233 15.2367 19.5948 IR Inten -- 4.1951 0.9004 0.4509 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 -0.22 -0.30 0.00 0.22 0.29 0.00 2 6 0.10 -0.02 0.00 0.24 0.33 0.00 -0.42 -0.29 0.00 3 1 -0.01 -0.52 0.00 -0.20 0.10 0.00 0.20 -0.01 0.00 4 1 -0.42 -0.12 0.00 0.16 -0.17 0.00 -0.16 0.16 0.00 5 1 -0.09 -0.09 0.00 -0.30 0.06 0.00 0.01 -0.15 0.00 6 6 -0.10 -0.02 0.00 0.24 -0.33 0.00 0.42 -0.29 0.00 7 6 -0.04 0.08 0.00 -0.22 0.30 0.00 -0.22 0.29 0.00 8 1 0.09 -0.09 0.00 -0.30 -0.06 0.00 -0.01 -0.15 0.00 9 1 0.01 -0.52 0.00 -0.20 -0.10 0.00 -0.20 -0.01 0.00 10 1 0.42 -0.12 0.00 0.16 0.17 0.00 0.16 0.16 0.00 19 20 21 A A A Frequencies -- 3139.6983 3147.9005 3177.4612 Red. masses -- 1.0753 1.0804 1.1034 Frc consts -- 6.2455 6.3080 6.5639 IR Inten -- 0.1727 16.1554 9.7802 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.05 0.04 0.00 2 6 -0.02 0.05 0.00 0.02 -0.05 0.00 -0.01 0.02 0.00 3 1 -0.13 0.00 0.00 0.20 0.00 0.00 0.48 -0.01 0.00 4 1 -0.06 0.17 0.00 0.08 -0.22 0.00 0.15 -0.44 0.00 5 1 0.27 -0.61 0.00 -0.27 0.58 0.00 0.09 -0.21 0.00 6 6 -0.02 -0.05 0.00 -0.02 -0.05 0.00 -0.01 -0.02 0.00 7 6 0.01 0.01 0.00 0.02 0.02 0.00 -0.05 -0.04 0.00 8 1 0.27 0.61 0.00 0.27 0.58 0.00 0.09 0.21 0.00 9 1 -0.13 0.00 0.00 -0.20 0.00 0.00 0.48 0.01 0.00 10 1 -0.06 -0.17 0.00 -0.08 -0.22 0.00 0.15 0.44 0.00 22 23 24 A A A Frequencies -- 3179.3134 3213.7778 3215.3341 Red. masses -- 1.1042 1.0542 1.0532 Frc consts -- 6.5758 6.4148 6.4155 IR Inten -- 18.5852 40.9096 18.1076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.00 -0.03 -0.04 0.00 0.03 0.04 0.00 2 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.44 -0.01 0.00 0.50 -0.04 0.00 -0.51 0.04 0.00 4 1 0.14 -0.43 0.00 -0.19 0.46 0.00 0.19 -0.45 0.00 5 1 0.13 -0.28 0.00 -0.01 0.03 0.00 0.01 -0.02 0.00 6 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.05 0.04 0.00 -0.03 0.04 0.00 -0.03 0.04 0.00 8 1 -0.13 -0.28 0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.00 9 1 -0.44 -0.01 0.00 0.50 0.04 0.00 0.51 0.04 0.00 10 1 -0.14 -0.43 0.00 -0.19 -0.46 0.00 -0.19 -0.45 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 -- 86.84668 306.13053 392.97720 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) 0.99732 0.28293 0.22040 Rotational constants (GHZ): 20.78077 5.89533 4.59248 1 imaginary frequencies ignored. Zero-point vibrational energy 225148.8 (Joules/Mol) 53.81186 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 449.65 699.17 845.87 1001.04 1357.27 (Kelvin) 1379.81 1436.15 1512.82 1518.37 1562.06 1709.38 1855.63 1953.52 2017.31 2088.54 2642.62 2686.61 4517.32 4529.12 4571.65 4574.32 4623.90 4626.14 Zero-point correction= 0.085755 (Hartree/Particle) Thermal correction to Energy= 0.089774 Thermal correction to Enthalpy= 0.090718 Thermal correction to Gibbs Free Energy= 0.059720 Sum of electronic and zero-point Energies= 0.134552 Sum of electronic and thermal Energies= 0.138571 Sum of electronic and thermal Enthalpies= 0.139515 Sum of electronic and thermal Free Energies= 0.108518 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.334 13.696 65.240 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.861 Vibrational 54.556 7.734 3.495 Vibration 1 0.701 1.650 1.349 Vibration 2 0.842 1.281 0.694 Vibration 3 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.339373D-27 -27.469322 -63.250452 Total V=0 0.944055D+12 11.974997 27.573450 Vib (Bot) 0.593890D-39 -39.226294 -90.321880 Vib (Bot) 1 0.604166D+00 -0.218844 -0.503907 Vib (Bot) 2 0.342406D+00 -0.465459 -1.071758 Vib (Bot) 3 0.257136D+00 -0.589838 -1.358151 Vib (V=0) 0.165206D+01 0.218025 0.502022 Vib (V=0) 1 0.128423D+01 0.108643 0.250159 Vib (V=0) 2 0.110600D+01 0.043757 0.100754 Vib (V=0) 3 0.106224D+01 0.026224 0.060384 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.365898D+05 4.563360 10.507525 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080838 0.000125293 -0.000127539 2 6 -0.000029586 0.000045026 0.000199667 3 1 0.000050185 -0.000077814 0.000039351 4 1 0.000016395 -0.000025290 0.000033095 5 1 0.000036389 -0.000056390 -0.000144581 6 6 0.000029863 -0.000044868 0.000199693 7 6 0.000080841 -0.000125271 -0.000127547 8 1 -0.000036560 0.000056288 -0.000144599 9 1 -0.000050235 0.000077780 0.000039356 10 1 -0.000016454 0.000025245 0.000033104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199693 RMS 0.000088998 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000159413 RMS 0.000051060 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 --- -0.00021 0.01986 0.02155 0.02730 0.02790 Eigenvalues --- 0.04938 0.04971 0.09812 0.10009 0.11300 Eigenvalues --- 0.11706 0.12309 0.12543 0.15947 0.20743 Eigenvalues --- 0.35378 0.35399 0.35867 0.35991 0.37598 Eigenvalues --- 0.37614 0.52730 0.81905 0.84198 Eigenvalue 1 is -2.14D-04 should be greater than 0.000000 Eigenvector: D5 D6 D7 D8 D12 1 0.51759 0.49949 0.49949 0.48140 0.02211 D3 D11 D1 D2 D9 1 0.02211 0.01175 0.01175 -0.00723 -0.00723 Angle between quadratic step and forces= 33.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025338 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52277 0.00006 0.00000 0.00015 0.00015 2.52292 R2 2.07466 -0.00009 0.00000 -0.00027 -0.00027 2.07440 R3 2.07430 -0.00002 0.00000 -0.00008 -0.00008 2.07423 R4 2.08911 -0.00016 0.00000 -0.00047 -0.00047 2.08863 R5 2.73907 0.00001 0.00000 0.00007 0.00007 2.73914 R6 2.52277 0.00006 0.00000 0.00015 0.00015 2.52292 R7 2.08911 -0.00016 0.00000 -0.00047 -0.00047 2.08863 R8 2.07466 -0.00009 0.00000 -0.00027 -0.00027 2.07440 R9 2.07430 -0.00002 0.00000 -0.00008 -0.00008 2.07423 A1 2.12805 -0.00003 0.00000 -0.00035 -0.00035 2.12770 A2 2.14952 -0.00002 0.00000 -0.00027 -0.00027 2.14924 A3 2.00562 0.00006 0.00000 0.00062 0.00062 2.00624 A4 2.09128 0.00001 0.00000 0.00006 0.00006 2.09133 A5 2.19321 -0.00001 0.00000 -0.00009 -0.00009 2.19312 A6 1.99870 0.00000 0.00000 0.00004 0.00004 1.99874 A7 2.19321 -0.00001 0.00000 -0.00009 -0.00009 2.19312 A8 1.99870 0.00000 0.00000 0.00004 0.00004 1.99874 A9 2.09128 0.00001 0.00000 0.00006 0.00006 2.09133 A10 2.12805 -0.00003 0.00000 -0.00035 -0.00035 2.12770 A11 2.14952 -0.00002 0.00000 -0.00027 -0.00027 2.14924 A12 2.00562 0.00006 0.00000 0.00062 0.00062 2.00624 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 0.00001 D6 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D9 3.14158 0.00000 0.00000 0.00001 0.00001 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 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-1.668497D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.335 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0979 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0977 -DE/DX = 0.0 ! ! R4 R(2,5) 1.1055 -DE/DX = -0.0002 ! ! R5 R(2,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.335 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.1055 -DE/DX = -0.0002 ! ! R8 R(7,9) 1.0979 -DE/DX = -0.0001 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.928 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1583 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.9137 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 119.8212 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.6618 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.5169 -DE/DX = 0.0 ! ! A7 A(2,6,7) 125.6618 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.5169 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8212 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.928 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.1583 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9137 -DE/DX = 0.0001 ! ! D1 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.9997 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.9998 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0006 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -180.0 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -179.9996 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -0.0002 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) 179.9995 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) -0.0001 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0001 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.9995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RAM1|ZDO|C4H6|DV1111|17-Mar-2014|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-1.6031599975,1.7351932653,-1.1139473663|C,-1.18 25119348,1.0803315761,-0.0293194175|H,-2.1952666274,2.6569314955,-1.04 24296045|H,-1.3888170008,1.401545916,-2.137481551|H,-1.430452529,1.466 2741088,0.9765242011|C,-0.3991251609,-0.1391870404,-0.0293501357|C,0.0 215327938,-0.7939877976,-1.114011036|H,-0.15118868,-0.5251827943,0.976 4741074|H,0.6136417332,-1.7157281416,-1.0425396755|H,-0.1928027167,-0. 4602840976,-2.137528432||Version=EM64W-G09RevD.01|State=1-A|HF=0.04879 73|RMSD=3.818e-010|RMSF=8.900e-005|ZeroPoint=0.0857547|Thermal=0.08977 38|Dipole=0.0000017,0.0000015,-0.0163021|DipoleDeriv=-0.2590296,-0.054 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BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 11:51:39 2014.